From 29689590ec9687b6c628289504f9486faa4b91db Mon Sep 17 00:00:00 2001 From: Max Liu Date: Tue, 1 May 2018 16:43:43 -0400 Subject: [PATCH 001/203] Remove gauche.py and int15.py They were replaced by longDistanceInteraction_noncyclic, but the files were accidentally added back. --- input/thermo/groups/gauche.py | 3238 --------------------------------- input/thermo/groups/int15.py | 212 --- 2 files changed, 3450 deletions(-) delete mode 100644 input/thermo/groups/gauche.py delete mode 100644 input/thermo/groups/int15.py diff --git a/input/thermo/groups/gauche.py b/input/thermo/groups/gauche.py deleted file mode 100644 index f8d4bcbab1..0000000000 --- a/input/thermo/groups/gauche.py +++ /dev/null @@ -1,3238 +0,0 @@ -#!/usr/bin/env python -# encoding: utf-8 - -name = "Gauche Interaction Corrections" -shortDesc = u"" -longDesc = u""" - -""" -entry( - index = 0, - label = "CsOsCdSs", - group = -""" -1 * [Cs,O2s,Cd,S2s] u0 -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 1, - label = "Cs(RRRR)", - group = -""" -1 * Cs u0 -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 2, - label = "Cs(CsRRR)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} -3 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -4 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 3, - label = "Cs(Cs(CsRR)RRR)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -4 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 4, - label = "Cs(Cs(CsCsR)RRR)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -4 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 5, - label = "Cs(Cs(CsCsCs)RRR)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -4 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 6, - label = "Cs(CsCsRR)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} -4 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 7, - label = "Cs(Cs(CsRR)CsRR)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 8, - label = "Cs(Cs(CsRR)Cs(CsRR)RR)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 Cs u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 9, - label = "Cs(Cs(CsCsR)CsRR)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0.4,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 10, - label = "Cs(Cs(CsCsR)Cs(CsRR)RR)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 Cs u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0.4,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 11, - label = "Cs(Cs(CsCsR)Cs(CsCsR)RR)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0.8,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 12, - label = "Cs(Cs(CsCsCs)CsRR)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0.8,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 13, - label = "Cs(Cs(CsCsCs)Cs(CsRR)RR)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0.8,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 14, - label = "Cs(Cs(CsCsCs)Cs(CsCsR)RR)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (1.2,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 15, - label = "Cs(Cs(CsCsCs)Cs(CsCsCs)RR)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 Cs u0 {3,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (1.6,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 16, - label = "Cs(CsCsCsR)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 17, - label = "Cs(Cs(CsRR)CsCsR)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0.4,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 18, - label = "Cs(Cs(CsRR)Cs(CsRR)CsR)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 Cs u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0.8,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 19, - label = "Cs(Cs(CsRR)Cs(CsRR)Cs(CsRR)R)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 Cs u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 Cs u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (1.2,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 20, - label = "Cs(Cs(CsCsR)CsCsR)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0.8,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 21, - label = "Cs(Cs(CsCsR)Cs(CsRR)CsR)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 Cs u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (1.2,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 22, - label = "Cs(Cs(CsCsR)Cs(CsRR)Cs(CsRR)R)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 Cs u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 Cs u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (1.6,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 23, - label = "Cs(Cs(CsCsR)Cs(CsCsR)CsR)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (2.4,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 24, - label = "Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsRR)R)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 Cs u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (2.8,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 25, - label = "Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)R)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 Cs u0 {4,S} -13 Cs u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (3.2,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 26, - label = "Cs(Cs(CsCsCs)CsCsR)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (1.6,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 27, - label = "Cs(Cs(CsCsCs)Cs(CsRR)CsR)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (2,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 28, - label = "Cs(Cs(CsCsCs)Cs(CsRR)Cs(CsRR)R)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 Cs u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (2.4,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 29, - label = "Cs(Cs(CsCsCs)Cs(CsCsR)CsR)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (2.4,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 30, - label = "Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsRR)R)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 Cs u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (2.8,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 31, - label = "Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)R)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 Cs u0 {4,S} -13 Cs u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (4,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 32, - label = "Cs(Cs(CsCsCs)Cs(CsCsCs)CsR)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 Cs u0 {3,S} -12 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (3.2,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 33, - label = "Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsRR)R)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 Cs u0 {3,S} -12 Cs u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (3.6,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 34, - label = "Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)R)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 Cs u0 {3,S} -12 Cs u0 {4,S} -13 Cs u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (4,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 35, - label = "Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)R)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 Cs u0 {3,S} -12 Cs u0 {4,S} -13 Cs u0 {4,S} -14 Cs u0 {4,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (4.8,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 36, - label = "Cs(CsCsCsCs)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 37, - label = "Cs(Cs(CsRR)CsCsCs)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0.8,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 38, - label = "Cs(Cs(CsRR)Cs(CsRR)CsCs)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 Cs u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (1.6,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 39, - label = "Cs(Cs(CsRR)Cs(CsRR)Cs(CsRR)Cs)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 Cs u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 Cs u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (2.4,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 40, - label = "Cs(Cs(CsRR)Cs(CsRR)Cs(CsRR)Cs(CsRR))", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 Cs u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 Cs u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 Cs u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (3.2,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 41, - label = "Cs(Cs(CsCsR)CsCsCs)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (1.6,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 42, - label = "Cs(Cs(CsCsR)Cs(CsRR)CsCs)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 Cs u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (2.4,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 43, - label = "Cs(Cs(CsCsR)Cs(CsRR)Cs(CsRR)Cs)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 Cs u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 Cs u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (3.2,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 44, - label = "Cs(Cs(CsCsR)Cs(CsRR)Cs(CsRR)Cs(CsRR))", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 Cs u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 Cs u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 Cs u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (4,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 45, - label = "Cs(Cs(CsCsR)Cs(CsCsR)CsCs)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (3.2,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 46, - label = "Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsRR)Cs)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 Cs u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (4,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 47, - label = "Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsRR)Cs(CsRR))", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 Cs u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 Cs u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (4.8,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 48, - label = "Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)Cs)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 Cs u0 {4,S} -13 Cs u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (4.8,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 49, - label = "Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)Cs(CsRR))", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 Cs u0 {4,S} -13 Cs u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 Cs u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (5.6,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 50, - label = "Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)Cs(CsCsR))", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 Cs u0 {4,S} -13 Cs u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 Cs u0 {5,S} -16 Cs u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (6.4,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 51, - label = "Cs(Cs(CsCsCs)CsCsCs)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (2.4,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 52, - label = "Cs(Cs(CsCsCs)Cs(CsRR)CsCs)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (3.2,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 53, - label = "Cs(Cs(CsCsCs)Cs(CsRR)Cs(CsRR)Cs)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 Cs u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (4,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 54, - label = "Cs(Cs(CsCsCs)Cs(CsRR)Cs(CsRR)Cs(CsRR))", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 Cs u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 Cs u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (4.8,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 55, - label = "Cs(Cs(CsCsCs)Cs(CsCsR)CsCs)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (4,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 56, - label = "Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsRR)Cs)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 Cs u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (4.8,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 57, - label = "Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsRR)Cs(CsRR))", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 Cs u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 Cs u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (5.6,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 58, - label = "Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)Cs)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 Cs u0 {4,S} -13 Cs u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (5.6,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 59, - label = "Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)Cs(CsRR))", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 Cs u0 {4,S} -13 Cs u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 Cs u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (6.4,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 60, - label = "Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)Cs(CsCsR))", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 Cs u0 {4,S} -13 Cs u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 Cs u0 {5,S} -16 Cs u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (7.2,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 61, - label = "Cs(Cs(CsCsCs)Cs(CsCsCs)CsCs)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 Cs u0 {3,S} -12 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (4.8,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 62, - label = "Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsRR)Cs)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 Cs u0 {3,S} -12 Cs u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (5.6,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 63, - label = "Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsRR)Cs(CsRR))", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 Cs u0 {3,S} -12 Cs u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 Cs u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (6.4,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 64, - label = "Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)Cs)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 Cs u0 {3,S} -12 Cs u0 {4,S} -13 Cs u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (6.4,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 65, - label = "Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)Cs(CsRR))", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 Cs u0 {3,S} -12 Cs u0 {4,S} -13 Cs u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 Cs u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (7.2,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 66, - label = "Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR))", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 Cs u0 {3,S} -12 Cs u0 {4,S} -13 Cs u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 Cs u0 {5,S} -16 Cs u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (8,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 67, - label = "Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)Cs)", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 Cs u0 {3,S} -12 Cs u0 {4,S} -13 Cs u0 {4,S} -14 Cs u0 {4,S} -15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (7.2,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 68, - label = "Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)Cs(CsRR))", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 Cs u0 {3,S} -12 Cs u0 {4,S} -13 Cs u0 {4,S} -14 Cs u0 {4,S} -15 Cs u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (8,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 69, - label = "Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR))", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 Cs u0 {3,S} -12 Cs u0 {4,S} -13 Cs u0 {4,S} -14 Cs u0 {4,S} -15 Cs u0 {5,S} -16 Cs u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (8.8,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 70, - label = "Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs))", - group = -""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 Cs u0 {3,S} -12 Cs u0 {4,S} -13 Cs u0 {4,S} -14 Cs u0 {4,S} -15 Cs u0 {5,S} -16 Cs u0 {5,S} -17 Cs u0 {5,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (9.6,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 71, - label = "O2s(RR)", - group = -""" -1 * O2s u0 -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 72, - label = "O2s(CsR)", - group = -""" -1 * O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} -3 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 73, - label = "O2s(Cs(CsRR)R)", - group = -""" -1 * O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -4 Cs u0 {2,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -6 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 74, - label = "O2s(Cs(CsCsR)R)", - group = -""" -1 * O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 75, - label = "O2s(Cs(CsCsCs)R)", - group = -""" -1 * O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 76, - label = "O2s(CsCs)", - group = -""" -1 * O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 77, - label = "O2s(Cs(CsRR)Cs)", - group = -""" -1 * O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -6 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 78, - label = "O2s(Cs(CsRR)Cs(CsRR))", - group = -""" -1 * O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -6 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -7 Cs u0 {3,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 79, - label = "O2s(Cs(CsCsR)Cs)", - group = -""" -1 * O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0.5,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 80, - label = "O2s(Cs(CsCsR)Cs(CsRR))", - group = -""" -1 * O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -7 Cs u0 {3,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0.5,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 81, - label = "O2s(Cs(CsCsR)Cs(CsCsR))", - group = -""" -1 * O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -7 Cs u0 {3,S} -8 Cs u0 {3,S} -9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (1,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 82, - label = "O2s(Cs(CsCsCs)Cs)", - group = -""" -1 * O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} -7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (1,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 83, - label = "O2s(Cs(CsCsCs)Cs(CsRR))", - group = -""" -1 * O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} -7 Cs u0 {3,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (1,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 84, - label = "O2s(Cs(CsCsCs)Cs(CsCsR))", - group = -""" -1 * O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} -7 Cs u0 {3,S} -8 Cs u0 {3,S} -9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (1.5,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 85, - label = "O2s(Cs(CsCsCs)Cs(CsCsCs))", - group = -""" -1 * O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} -7 Cs u0 {3,S} -8 Cs u0 {3,S} -9 Cs u0 {3,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (2,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 86, - label = "Cd(CsCs)", - group = -""" -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 87, - label = "Cd(Cs(CsRR)Cs)", - group = -""" -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 Cs u0 {1,S} {8,S} {9,S} {10,S} -5 Cs u0 {3,S} -6 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 88, - label = "Cd(Cs(CsRR)Cs(CsRR))", - group = -""" -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 Cs u0 {1,S} {8,S} {9,S} {10,S} -5 Cs u0 {3,S} -6 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -8 Cs u0 {4,S} -9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 89, - label = "Cd(Cs(CsCsR)Cs)", - group = -""" -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 Cs u0 {1,S} {8,S} {9,S} {10,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (1,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 90, - label = "Cd(Cs(CsCsR)Cs(CsRR))", - group = -""" -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 Cs u0 {1,S} {8,S} {9,S} {10,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -8 Cs u0 {4,S} -9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (1,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 91, - label = "Cd(Cs(CsCsR)Cs(CsCsR))", - group = -""" -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 Cs u0 {1,S} {8,S} {9,S} {10,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -8 Cs u0 {4,S} -9 Cs u0 {4,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (2,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 92, - label = "Cd(Cs(CsCsCs)Cs)", - group = -""" -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 Cs u0 {1,S} {8,S} {9,S} {10,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (1,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 93, - label = "Cd(Cs(CsCsCs)Cs(CsRR))", - group = -""" -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 Cs u0 {1,S} {8,S} {9,S} {10,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} -8 Cs u0 {4,S} -9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (1,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 94, - label = "Cd(Cs(CsCsCs)Cs(CsCsR))", - group = -""" -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 Cs u0 {1,S} {8,S} {9,S} {10,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} -8 Cs u0 {4,S} -9 Cs u0 {4,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (2,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 95, - label = "Cd(Cs(CsCsCs)Cs(CsCsCs))", - group = -""" -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 Cs u0 {1,S} {8,S} {9,S} {10,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} -8 Cs u0 {4,S} -9 Cs u0 {4,S} -10 Cs u0 {4,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (2,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 96, - label = "S2s(RR)", - group = -""" -1 * S2s u0 -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 97, - label = "S2s(CsR)", - group = -""" -1 * S2s u0 {2,S} {3,S} -2 Cs u0 {1,S} -3 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 98, - label = "S2s(CsH)", - group = -""" -1 * S2s u0 {2,S} {3,S} -2 Cs u0 {1,S} -3 H u0 {1,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 99, - label = "S2s(Cs(CsHH)H)", - group = -""" -1 * S2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 Cs u0 {2,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0.33,0.62,0.67,0.59,0.38,0.21,-0.01],'cal/(mol*K)'), - H298 = (-0.97,'kcal/mol'), - S298 = (-1.01,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 100, - label = "S2s(CsCs)", - group = -""" -1 * S2s u0 {2,S} {3,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -tree( -""" -L1: CsOsCdSs - L2: Cs(RRRR) - L3: Cs(CsRRR) - L4: Cs(Cs(CsRR)RRR) - L4: Cs(Cs(CsCsR)RRR) - L4: Cs(Cs(CsCsCs)RRR) - L3: Cs(CsCsRR) - L4: Cs(Cs(CsRR)CsRR) - L4: Cs(Cs(CsRR)Cs(CsRR)RR) - L4: Cs(Cs(CsCsR)CsRR) - L4: Cs(Cs(CsCsR)Cs(CsRR)RR) - L4: Cs(Cs(CsCsR)Cs(CsCsR)RR) - L4: Cs(Cs(CsCsCs)CsRR) - L4: Cs(Cs(CsCsCs)Cs(CsRR)RR) - L4: Cs(Cs(CsCsCs)Cs(CsCsR)RR) - L4: Cs(Cs(CsCsCs)Cs(CsCsCs)RR) - L3: Cs(CsCsCsR) - L4: Cs(Cs(CsRR)CsCsR) - L4: Cs(Cs(CsRR)Cs(CsRR)CsR) - L4: Cs(Cs(CsRR)Cs(CsRR)Cs(CsRR)R) - L4: Cs(Cs(CsCsR)CsCsR) - L4: Cs(Cs(CsCsR)Cs(CsRR)CsR) - L4: Cs(Cs(CsCsR)Cs(CsRR)Cs(CsRR)R) - L4: Cs(Cs(CsCsR)Cs(CsCsR)CsR) - L4: Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsRR)R) - L4: Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)R) - L4: Cs(Cs(CsCsCs)CsCsR) - L4: Cs(Cs(CsCsCs)Cs(CsRR)CsR) - L4: Cs(Cs(CsCsCs)Cs(CsRR)Cs(CsRR)R) - L4: Cs(Cs(CsCsCs)Cs(CsCsR)CsR) - L4: Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsRR)R) - L4: Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)R) - L4: Cs(Cs(CsCsCs)Cs(CsCsCs)CsR) - L4: Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsRR)R) - L4: Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)R) - L4: Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)R) - L3: Cs(CsCsCsCs) - L4: Cs(Cs(CsRR)CsCsCs) - L4: Cs(Cs(CsRR)Cs(CsRR)CsCs) - L4: Cs(Cs(CsRR)Cs(CsRR)Cs(CsRR)Cs) - L4: Cs(Cs(CsRR)Cs(CsRR)Cs(CsRR)Cs(CsRR)) - L4: Cs(Cs(CsCsR)CsCsCs) - L4: Cs(Cs(CsCsR)Cs(CsRR)CsCs) - L4: Cs(Cs(CsCsR)Cs(CsRR)Cs(CsRR)Cs) - L4: Cs(Cs(CsCsR)Cs(CsRR)Cs(CsRR)Cs(CsRR)) - L4: Cs(Cs(CsCsR)Cs(CsCsR)CsCs) - L4: Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsRR)Cs) - L4: Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsRR)Cs(CsRR)) - L4: Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)Cs) - L4: Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)Cs(CsRR)) - L4: Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)) - L4: Cs(Cs(CsCsCs)CsCsCs) - L4: Cs(Cs(CsCsCs)Cs(CsRR)CsCs) - L4: Cs(Cs(CsCsCs)Cs(CsRR)Cs(CsRR)Cs) - L4: Cs(Cs(CsCsCs)Cs(CsRR)Cs(CsRR)Cs(CsRR)) - L4: Cs(Cs(CsCsCs)Cs(CsCsR)CsCs) - L4: Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsRR)Cs) - L4: Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsRR)Cs(CsRR)) - L4: Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)Cs) - L4: Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)Cs(CsRR)) - L4: Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)) - L4: Cs(Cs(CsCsCs)Cs(CsCsCs)CsCs) - L4: Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsRR)Cs) - L4: Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsRR)Cs(CsRR)) - L4: Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)Cs) - L4: Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)Cs(CsRR)) - L4: Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)) - L4: Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)Cs) - L4: Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)Cs(CsRR)) - L4: Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)) - L4: Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)) - L2: O2s(RR) - L3: O2s(CsR) - L4: O2s(Cs(CsRR)R) - L4: O2s(Cs(CsCsR)R) - L4: O2s(Cs(CsCsCs)R) - L3: O2s(CsCs) - L4: O2s(Cs(CsRR)Cs) - L4: O2s(Cs(CsRR)Cs(CsRR)) - L4: O2s(Cs(CsCsR)Cs) - L4: O2s(Cs(CsCsR)Cs(CsRR)) - L4: O2s(Cs(CsCsR)Cs(CsCsR)) - L4: O2s(Cs(CsCsCs)Cs) - L4: O2s(Cs(CsCsCs)Cs(CsRR)) - L4: O2s(Cs(CsCsCs)Cs(CsCsR)) - L4: O2s(Cs(CsCsCs)Cs(CsCsCs)) - L2: Cd(CsCs) - L3: Cd(Cs(CsRR)Cs) - L3: Cd(Cs(CsRR)Cs(CsRR)) - L3: Cd(Cs(CsCsR)Cs) - L3: Cd(Cs(CsCsR)Cs(CsRR)) - L3: Cd(Cs(CsCsR)Cs(CsCsR)) - L3: Cd(Cs(CsCsCs)Cs) - L3: Cd(Cs(CsCsCs)Cs(CsRR)) - L3: Cd(Cs(CsCsCs)Cs(CsCsR)) - L3: Cd(Cs(CsCsCs)Cs(CsCsCs)) - L2: S2s(RR) - L3: S2s(CsR) - L4: S2s(CsH) - L5: S2s(Cs(CsHH)H) - L3: S2s(CsCs) -""" -) - diff --git a/input/thermo/groups/int15.py b/input/thermo/groups/int15.py deleted file mode 100644 index d4b281f542..0000000000 --- a/input/thermo/groups/int15.py +++ /dev/null @@ -1,212 +0,0 @@ -#!/usr/bin/env python -# encoding: utf-8 - -name = "1,5-Interaction Corrections" -shortDesc = u"" -longDesc = u""" - -""" -entry( - index = 0, - label = "CsOsSs", - group = -""" -1 * [Cs,O2s,S2s] u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} -7 Cs u0 {3,S} -8 Cs u0 {3,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 1, - label = "Cs(Cs(CsCsCs)Cs(CsCsR)RR)", - group = -""" -1 * Cs u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} -7 Cs u0 {3,S} -8 Cs u0 {3,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (1.5,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 2, - label = "Cs(Cs(CsCsCs)Cs(CsCsCs)RR)", - group = -""" -1 * Cs u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} -7 Cs u0 {3,S} -8 Cs u0 {3,S} -9 Cs u0 {3,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (3,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 3, - label = "O2s(Cs(CsCsCs)Cs(CsCsR))", - group = -""" -1 * O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} -7 Cs u0 {3,S} -8 Cs u0 {3,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (3.5,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 4, - label = "O2s(Cs(CsCsCs)Cs(CsCsCs))", - group = -""" -1 * O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} -7 Cs u0 {3,S} -8 Cs u0 {3,S} -9 Cs u0 {3,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (7,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 5, - label = "S2s(Cs(CsCsCs)Cs(CsCsR))", - group = -""" -1 * S2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} -7 Cs u0 {3,S} -8 Cs u0 {3,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([-0.1,-0.2,-0.1,0,0.2,0.1,-0.2],'cal/(mol*K)'), - H298 = (3.1,'kcal/mol'), - S298 = (-1.9,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 6, - label = "S2s(Cs(CsCsCs)Cs(CsCsCs))", - group = -""" -1 * S2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} -7 Cs u0 {3,S} -8 Cs u0 {3,S} -9 Cs u0 {3,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([-1,-1,-0.8,-0.7,-0.6,-0.7,-1],'cal/(mol*K)'), - H298 = (5.7,'kcal/mol'), - S298 = (-1.7,'cal/(mol*K)'), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -tree( -""" -L1: CsOsSs - L2: Cs(Cs(CsCsCs)Cs(CsCsR)RR) - L3: Cs(Cs(CsCsCs)Cs(CsCsCs)RR) - L2: O2s(Cs(CsCsCs)Cs(CsCsR)) - L3: O2s(Cs(CsCsCs)Cs(CsCsCs)) - L2: S2s(Cs(CsCsCs)Cs(CsCsR)) - L3: S2s(Cs(CsCsCs)Cs(CsCsCs)) -""" -) - From 64d09156532f48aab1f1fc4644fd60a62dd90215 Mon Sep 17 00:00:00 2001 From: HiroumiTani Date: Tue, 8 May 2018 01:33:21 +0900 Subject: [PATCH 002/203] Modified a typo of the exponential factor of the H2NN=HNN+H reaction at 1 atm in Nitrogen_Dean_and_Bozzelli and added a comment on an inconsistency of the exponential factor at 0.1 atm. --- .../libraries/Nitrogen_Dean_and_Bozzelli/reactions.py | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/input/kinetics/libraries/Nitrogen_Dean_and_Bozzelli/reactions.py b/input/kinetics/libraries/Nitrogen_Dean_and_Bozzelli/reactions.py index ee15fc4c8d..dc45c303cc 100644 --- a/input/kinetics/libraries/Nitrogen_Dean_and_Bozzelli/reactions.py +++ b/input/kinetics/libraries/Nitrogen_Dean_and_Bozzelli/reactions.py @@ -1562,7 +1562,7 @@ pressures = ([0.1, 1, 10], 'atm'), arrhenius = [ Arrhenius(A=(5.9e+32, 's^-1'), n=-6.99, Ea=(51791.1, 'cal/mol'), T0=(1, 'K')), - Arrhenius(A=(9.6e+35, 's^-1'), n=-5.57, Ea=(54841.2, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9.6e+35, 's^-1'), n=-7.57, Ea=(54841.2, 'cal/mol'), T0=(1, 'K')), Arrhenius( A = (5e+36, 'cm^3/(mol*s)'), n = -7.43, @@ -1588,7 +1588,8 @@ ), longDesc = u""" -Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli, +Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli. +The exponential factor of k30a2 at 0.1 atm is -5.77 in the body text of the book while that is inconsistently -7.77 in the table of 'Summary of Rate Constant Parameters.' The difference of the rate constants with those exponential factors are less than one order of magnitude. """, ) From e6f5af18a4887de02cb71ebc479b34db016ef886 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Thu, 20 Jul 2017 14:23:36 -0400 Subject: [PATCH 003/203] Fixes the longDesc attribute of two nodes that were improperly changed --- input/kinetics/families/H_Abstraction/rules.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/input/kinetics/families/H_Abstraction/rules.py b/input/kinetics/families/H_Abstraction/rules.py index 4bd38e40b2..b02888d14f 100644 --- a/input/kinetics/families/H_Abstraction/rules.py +++ b/input/kinetics/families/H_Abstraction/rules.py @@ -172,7 +172,7 @@ shortDesc = u"""Estimate [W.H. Green]""", longDesc = u""" -Sumathy CBS-Q calculations. Rate expression per H atom. + """, ) @@ -191,7 +191,7 @@ shortDesc = u"""Estimate [W.H. Green]""", longDesc = u""" -Sumathy CBS-Q calculations. Rate expression per H atom. + """, ) From 1a8de561b505fc0397e8562ed97a43c2475c24ea Mon Sep 17 00:00:00 2001 From: zjburas Date: Mon, 27 Nov 2017 12:56:54 -0500 Subject: [PATCH 004/203] Forbid intra_H_migration from phenyl to short side chain between a radical and either the meta or para position of a phenyl side group that is 1, 2, or 3 atoms away --- .../families/intra_H_migration/groups.py | 404 ++++++++++++++++++ 1 file changed, 404 insertions(+) diff --git a/input/kinetics/families/intra_H_migration/groups.py b/input/kinetics/families/intra_H_migration/groups.py index 2fdd23cd5b..c4fb182f9f 100644 --- a/input/kinetics/families/intra_H_migration/groups.py +++ b/input/kinetics/families/intra_H_migration/groups.py @@ -5239,6 +5239,410 @@ ) ########## +#Forbid a radical 2 atoms away from a phenyl side group from abstracting an H from either the meta or para position +forbidden( + label = "H_mig_from_p_position_of_phenyl_sidegroup_to_2_position_of_sidechain_res1", + group = +""" +1 R!H u0 {2,[S,D,T]} {3,[S,D,T]} +2 Cb u0 {1,[S,D,T]} {4,B} {5,B} +3 *1 R!H u1 {1,[S,D,T]} +4 Cb u0 {2,B} {7,B} +5 Cb u0 {2,B} {8,B} +6 *2 Cb u0 {7,B} {8,B} {9,S} +7 Cb u0 {4,B} {6,B} +8 Cb u0 {5,B} {6,B} +9 *3 H u0 {6,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a radical 2 atoms away from a phenyl side group from abstracting an H from the para-position +because the TS would be far too strained. Resonance form 1. +""", +) + +forbidden( + label = "H_mig_from_p_position_of_phenyl_sidegroup_to_2_position_of_sidechain_res2", + group = +""" +1 R!H u0 {2,[S,D,T]} {3,[S,D,T]} +2 C u0 {1,[S,D,T]} {4,D} {5,S} +3 *1 R!H u1 {1,[S,D,T]} +4 C u0 {2,D} {7,S} +5 C u0 {2,S} {8,D} +6 *2 C u0 {7,D} {8,S} {9,S} +7 C u0 {4,S} {6,D} +8 C u0 {5,D} {6,S} +9 *3 H u0 {6,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a radical 2 atoms away from a phenyl side group from abstracting an H from the para-position +because the TS would be far too strained. Resonance form 2. +""", +) + +forbidden( + label = "H_mig_from_p_position_of_phenyl_sidegroup_to_2_position_of_sidechain_res3", + group = +""" +1 R!H u0 {2,[S,D,T]} {3,[S,D,T]} +2 C u0 {1,[S,D,T]} {4,S} {5,D} +3 *1 R!H u1 {1,[S,D,T]} +4 C u0 {2,S} {7,D} +5 C u0 {2,D} {8,S} +6 *2 C u0 {7,S} {8,D} {9,S} +7 C u0 {4,D} {6,S} +8 C u0 {5,S} {6,D} +9 *3 H u0 {6,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a radical 2 atoms away from a phenyl side group from abstracting an H from the para-position +because the TS would be far too strained. Resonance form 3. +""", +) + +forbidden( + label = "H_mig_from_m_position_of_phenyl_sidegroup_to_2_position_of_sidechain_res1", + group = +""" +1 R!H u0 {2,[S,D,T]} {3,[S,D,T]} +2 Cb u0 {1,[S,D,T]} {4,B} {5,B} +3 *1 R!H u1 {1,[S,D,T]} +4 Cb u0 {2,B} {7,B} +5 Cb u0 {2,B} {8,B} +6 Cb u0 {7,B} {8,B} +7 *2 Cb u0 {4,B} {6,B} {9,S} +8 Cb u0 {5,B} {6,B} +9 *3 H u0 {7,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a radical 2 atoms away from a phenyl side group from abstracting an H from the meta-position +because the TS would be far too strained. Resonance form 1. +""", +) + +forbidden( + label = "H_mig_from_m_position_of_phenyl_sidegroup_to_2_position_of_sidechain_res2", + group = +""" +1 R!H u0 {2,[S,D,T]} {3,[S,D,T]} +2 C u0 {1,[S,D,T]} {4,D} {5,S} +3 *1 R!H u1 {1,[S,D,T]} +4 C u0 {2,D} {7,S} +5 C u0 {2,S} {8,D} +6 C u0 {7,D} {8,S} +7 *2 C u0 {4,S} {6,D} {9,S} +8 C u0 {5,D} {6,S} +9 *3 H u0 {7,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a radical 2 atoms away from a phenyl side group from abstracting an H from the meta-position +because the TS would be far too strained. Resonance form 2. +""", +) + +forbidden( + label = "H_mig_from_m_position_of_phenyl_sidegroup_to_2_position_of_sidechain_res3", + group = +""" +1 R!H u0 {2,[S,D,T]} {3,[S,D,T]} +2 C u0 {1,[S,D,T]} {4,S} {5,D} +3 *1 R!H u1 {1,[S,D,T]} +4 C u0 {2,S} {7,D} +5 C u0 {2,D} {8,S} +6 C u0 {7,S} {8,D} +7 *2 C u0 {4,D} {6,S} {9,S} +8 C u0 {5,S} {6,D} +9 *3 H u0 {7,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a radical 2 atoms away from a phenyl side group from abstracting an H from the meta-position +because the TS would be far too strained. Resonance form 3. +""", +) +########## + +########## +#Forbid a radical 1 atom away from a phenyl side group from abstracting an H from either the meta or para position +forbidden( + label = "H_mig_from_p_position_of_phenyl_sidegroup_to_1_position_of_sidechain_res1", + group = +""" +1 *1 R!H u1 {2,[S,D,T]} +2 Cb u0 {1,[S,D,T]} {3,B} {4,B} +3 Cb u0 {2,B} {6,B} +4 Cb u0 {2,B} {7,B} +5 *2 Cb u0 {6,B} {7,B} {8,S} +6 Cb u0 {3,B} {5,B} +7 Cb u0 {4,B} {5,B} +8 *3 H u0 {5,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a radical 1 atoms away from a phenyl side group from abstracting an H from the para-position +because the TS would be far too strained. Resonance form 1. +""", +) + +forbidden( + label = "H_mig_from_p_position_of_phenyl_sidegroup_to_1_position_of_sidechain_res2", + group = +""" +1 *1 R!H u1 {2,[S,D,T]} +2 C u0 {1,[S,D,T]} {3,D} {4,S} +3 C u0 {2,D} {6,S} +4 C u0 {2,S} {7,D} +5 *2 C u0 {6,D} {7,S} {8,S} +6 C u0 {3,S} {5,D} +7 C u0 {4,D} {5,S} +8 *3 H u0 {5,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a radical 1 atoms away from a phenyl side group from abstracting an H from the para-position +because the TS would be far too strained. Resonance form 2. +""", +) + +forbidden( + label = "H_mig_from_p_position_of_phenyl_sidegroup_to_1_position_of_sidechain_res3", + group = +""" +1 *1 R!H u1 {2,[S,D,T]} +2 C u0 {1,[S,D,T]} {3,S} {4,D} +3 C u0 {2,S} {6,D} +4 C u0 {2,D} {7,S} +5 *2 C u0 {6,S} {7,D} {8,S} +6 C u0 {3,D} {5,S} +7 C u0 {4,S} {5,D} +8 *3 H u0 {5,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a radical 1 atoms away from a phenyl side group from abstracting an H from the para-position +because the TS would be far too strained. Resonance form 3. +""", +) + +forbidden( + label = "H_mig_from_m_position_of_phenyl_sidegroup_to_1_position_of_sidechain_res1", + group = +""" +1 *1 R!H u1 {2,[S,D,T]} +2 Cb u0 {1,[S,D,T]} {3,B} {4,B} +3 Cb u0 {2,B} {6,B} +4 Cb u0 {2,B} {7,B} +5 Cb u0 {6,B} {7,B} +6 Cb u0 {3,B} {5,B} +7 *2 Cb u0 {4,B} {5,B} {8,S} +8 *3 H u0 {7,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a radical 1 atoms away from a phenyl side group from abstracting an H from the meta-position +because the TS would be far too strained. Resonance form 1. +""", +) + +forbidden( + label = "H_mig_from_m_position_of_phenyl_sidegroup_to_1_position_of_sidechain_res2", + group = +""" +1 *1 R!H u1 {2,[S,D,T]} +2 C u0 {1,[S,D,T]} {3,D} {4,S} +3 C u0 {2,D} {6,S} +4 C u0 {2,S} {7,D} +5 C u0 {6,D} {7,S} +6 C u0 {3,S} {5,D} +7 *2 C u0 {4,D} {5,S} {8,S} +8 *3 H u0 {7,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a radical 1 atoms away from a phenyl side group from abstracting an H from the meta-position +because the TS would be far too strained. Resonance form 2. +""", +) + +forbidden( + label = "H_mig_from_m_position_of_phenyl_sidegroup_to_1_position_of_sidechain_res3", + group = +""" +1 *1 R!H u1 {2,[S,D,T]} +2 C u0 {1,[S,D,T]} {3,S} {4,D} +3 C u0 {2,S} {6,D} +4 C u0 {2,D} {7,S} +5 C u0 {6,S} {7,D} +6 C u0 {3,D} {5,S} +7 *2 C u0 {4,S} {5,D} {8,S} +8 *3 H u0 {7,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a radical 1 atoms away from a phenyl side group from abstracting an H from the meta-position +because the TS would be far too strained. Resonance form 3. +""", +) +######### + +########## +#Forbid a radical 3 atoms away from a phenyl side group from abstracting an H from either the meta or para position +forbidden( + label = "H_mig_from_p_position_of_phenyl_sidegroup_to_3_position_of_sidechain_res1", + group = +""" +1 R!H u0 {2,[S,D,T]} {3,[S,D,T]} +2 Cb u0 {1,[S,D,T]} {4,B} {5,B} +3 R!H u0 {1,[S,D,T]}, {10,[S,D,T]} +4 Cb u0 {2,B} {7,B} +5 Cb u0 {2,B} {8,B} +6 *2 Cb u0 {7,B} {8,B} {9,S} +7 Cb u0 {4,B} {6,B} +8 Cb u0 {5,B} {6,B} +9 *3 H u0 {6,S} +10 *1 R!H u1 {3,[S,D,T]} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a radical 2 atoms away from a phenyl side group from abstracting an H from the para-position +because the TS would be far too strained. Resonance form 1. +""", +) + +forbidden( + label = "H_mig_from_p_position_of_phenyl_sidegroup_to_3_position_of_sidechain_res2", + group = +""" +1 R!H u0 {2,[S,D,T]} {3,[S,D,T]} +2 C u0 {1,[S,D,T]} {4,S} {5,D} +3 R!H u0 {1,[S,D,T]}, {10,[S,D,T]} +4 C u0 {2,S} {7,D} +5 C u0 {2,D} {8,S} +6 *2 C u0 {7,S} {8,D} {9,S} +7 C u0 {4,D} {6,S} +8 C u0 {5,S} {6,D} +9 *3 H u0 {6,S} +10 *1 R!H u1 {3,[S,D,T]} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a radical 2 atoms away from a phenyl side group from abstracting an H from the para-position +because the TS would be far too strained. Resonance form 2. +""", +) + +forbidden( + label = "H_mig_from_p_position_of_phenyl_sidegroup_to_3_position_of_sidechain_res3", + group = +""" +1 R!H u0 {2,[S,D,T]} {3,[S,D,T]} +2 C u0 {1,[S,D,T]} {4,D} {5,S} +3 R!H u0 {1,[S,D,T]}, {10,[S,D,T]} +4 C u0 {2,D} {7,S} +5 C u0 {2,S} {8,D} +6 *2 C u0 {7,D} {8,S} {9,S} +7 C u0 {4,S} {6,D} +8 C u0 {5,D} {6,S} +9 *3 H u0 {6,S} +10 *1 R!H u1 {3,[S,D,T]} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a radical 2 atoms away from a phenyl side group from abstracting an H from the para-position +because the TS would be far too strained. Resonance form 3. +""", +) + +forbidden( + label = "H_mig_from_m_position_of_phenyl_sidegroup_to_3_position_of_sidechain_res1", + group = +""" +1 R!H u0 {2,[S,D,T]} {3,[S,D,T]} +2 Cb u0 {1,[S,D,T]} {4,B} {5,B} +3 R!H u0 {1,[S,D,T]}, {10,[S,D,T]} +4 Cb u0 {2,B} {7,B} +5 Cb u0 {2,B} {8,B} +6 Cb u0 {7,B} {8,B} +7 *2 Cb u0 {4,B} {6,B} {9,S} +8 Cb u0 {5,B} {6,B} +9 *3 H u0 {7,S} +10 *1 R!H u1 {3,[S,D,T]} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a radical 2 atoms away from a phenyl side group from abstracting an H from the meta-position +because the TS would be far too strained. Resonance form 1. +""", +) + +forbidden( + label = "H_mig_from_m_position_of_phenyl_sidegroup_to_3_position_of_sidechain_res2", + group = +""" +1 R!H u0 {2,[S,D,T]} {3,[S,D,T]} +2 C u0 {1,[S,D,T]} {4,S} {5,D} +3 R!H u0 {1,[S,D,T]}, {10,[S,D,T]} +4 C u0 {2,S} {7,D} +5 C u0 {2,D} {8,S} +6 C u0 {7,S} {8,D} +7 *2 C u0 {4,D} {6,S} {9,S} +8 C u0 {5,S} {6,D} +9 *3 H u0 {7,S} +10 *1 R!H u1 {3,[S,D,T]} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a radical 2 atoms away from a phenyl side group from abstracting an H from the meta-position +because the TS would be far too strained. Resonance form 2. +""", +) + +forbidden( + label = "H_mig_from_m_position_of_phenyl_sidegroup_to_3_position_of_sidechain_res3", + group = +""" +1 R!H u0 {2,[S,D,T]} {3,[S,D,T]} +2 C u0 {1,[S,D,T]} {4,D} {5,S} +3 R!H u0 {1,[S,D,T]}, {10,[S,D,T]} +4 C u0 {2,D} {7,S} +5 C u0 {2,S} {8,D} +6 C u0 {7,D} {8,S} +7 *2 C u0 {4,S} {6,D} {9,S} +8 C u0 {5,D} {6,S} +9 *3 H u0 {7,S} +10 *1 R!H u1 {3,[S,D,T]} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a radical 2 atoms away from a phenyl side group from abstracting an H from the meta-position +because the TS would be far too strained. Resonance form 3. +""", +) +########## + forbidden( label = "fulvene_H_mig_ring_edge_to_tail", group = From f54611e10d8ffe8bdb6ddae70769fbd50d7655fc Mon Sep 17 00:00:00 2001 From: zjburas Date: Mon, 27 Nov 2017 13:28:23 -0500 Subject: [PATCH 005/203] Added intra_H_mig groups for 2012 Kislov Phenyl + Propene TST calculated rates and for the the rates of the new aromatic-catalyzed 1,2-H shift pathway on this surface --- .../families/intra_H_migration/groups.py | 42 +++++++++++++++++++ 1 file changed, 42 insertions(+) diff --git a/input/kinetics/families/intra_H_migration/groups.py b/input/kinetics/families/intra_H_migration/groups.py index c4fb182f9f..a157521651 100644 --- a/input/kinetics/families/intra_H_migration/groups.py +++ b/input/kinetics/families/intra_H_migration/groups.py @@ -3870,6 +3870,32 @@ kinetics = None, ) +entry( + index = 266, + label = "Cs_H_out_AromDe", + group = +""" +1 *2 Cs u0 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 R!H u0 {1,S} +4 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 267, + label = "Cs_H_out_H/AromDe", + group = +""" +1 *2 Cs u0 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +""", + kinetics = None, +) + tree( """ L1: RnH @@ -4109,6 +4135,21 @@ L3: Cs_H_out_OOH L4: Cs_H_out_OOH/Cs L4: Cs_H_out_OOH/H + L3: Cs_H_out_2H + L4: Cs_H_out_2H/NonDeC + L3: Cs_H_out_1H + L4: Cs_H_out_H/NonDeC + L5: Cs_H_out_H/(NonDeC/Cs) + L6: Cs_H_out_H/(NonDeC/Cs/Cs) + L7: Cs_H_out_H/(NonDeC/Cs/Cs/Cs) + L5: Cs_H_out_H/(NonDeC/O) + L4: Cs_H_out_H/NonDeS + L4: Cs_H_out_H/OneDe + L5: Cs_H_out_H/Ct + L5: Cs_H_out_H/CO + L5: Cs_H_out_H/CS + L5: Cs_H_out_H/Cd + L4: Cs_H_out_H/AromDe L3: Cs_H_out_noH L4: Cs_H_out_NonDe L5: Cs_H_out_Cs2 @@ -4125,6 +4166,7 @@ L5: Cs_H_out_CtCt L5: Cs_H_out_CdCt L5: Cs_H_out_CdCd + L4: Cs_H_out_AromDe L3: Cs_H_out_1H L4: Cs_H_out_H/NonDeC L5: Cs_H_out_H/(NonDeC/Cs) From 39aee82e5a751fe36a0d04f8ba18317206948b5e Mon Sep 17 00:00:00 2001 From: zjburas Date: Mon, 27 Nov 2017 13:44:08 -0500 Subject: [PATCH 006/203] Created new reaction family Intra_R_Add_Exo_scission Populated with training reactions from Mebel C6H5 + C4H4 PES. --- .../Intra_R_Add_Exo_scission/groups.py | 85 ++++++++++++++++++ .../Intra_R_Add_Exo_scission/rules.py | 12 +++ .../training/dictionary.txt | 88 +++++++++++++++++++ .../training/reactions.py | 40 +++++++++ input/kinetics/families/recommended.py | 1 + 5 files changed, 226 insertions(+) create mode 100644 input/kinetics/families/Intra_R_Add_Exo_scission/groups.py create mode 100644 input/kinetics/families/Intra_R_Add_Exo_scission/rules.py create mode 100644 input/kinetics/families/Intra_R_Add_Exo_scission/training/dictionary.txt create mode 100644 input/kinetics/families/Intra_R_Add_Exo_scission/training/reactions.py diff --git a/input/kinetics/families/Intra_R_Add_Exo_scission/groups.py b/input/kinetics/families/Intra_R_Add_Exo_scission/groups.py new file mode 100644 index 0000000000..a0a72702a6 --- /dev/null +++ b/input/kinetics/families/Intra_R_Add_Exo_scission/groups.py @@ -0,0 +1,85 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Intra_R_Add_Exo_scission/groups" +shortDesc = u"" +longDesc = u""" + +""" + +template(reactants=["Rn-Cs-Cb"], products=["Rn-Cs-Cb"], ownReverse=True) + +recipe(actions=[ + ['BREAK_BOND', '*2', 'S', '*3'], + ['FORM_BOND', '*1', 'S', '*2'], + ['LOSE_RADICAL', '*1', '1'], + ['GAIN_RADICAL', '*3', '1'], +]) + +entry( + index = 1, + label = "Rn-Cs-Cb", + group = +""" +1 *1 C u1 {2,S} +2 *3 C u0 {1,S} {3,S} +3 *2 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2, + label = "rad", + group = +""" +1 *1 C u1 +""", + kinetics = None, +) + +entry( + index = 3, + label = "rad-Ct", + group = +""" +1 *1 C u1 {2,S} +2 Ct u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 4, + label = "rad-HH", + group = +""" +1 *1 C u1 {2,S} {3,S} +2 H u0 {1,S} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 5, + label = "Cs-Cb", + group = +""" +2 *3 C u0 {3,S} +3 *2 Cb u0 {2,S} +""", + kinetics = None, +) + +tree( +""" +L1: Rn-Cs-Cb + +L1: rad + L2: rad-Ct + L2: rad-HH + +L1: Cs-Cb +""" +) diff --git a/input/kinetics/families/Intra_R_Add_Exo_scission/rules.py b/input/kinetics/families/Intra_R_Add_Exo_scission/rules.py new file mode 100644 index 0000000000..36c9bee500 --- /dev/null +++ b/input/kinetics/families/Intra_R_Add_Exo_scission/rules.py @@ -0,0 +1,12 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Intra_R_Add_Exo_scission/rules" +shortDesc = u"" +longDesc = u""" +General comments go at the top of the file, + +or in a section(s) titled 'General' + +.. the ID must match those in the rateLibrary AS A STRING (ie. '2' is different from '02') +""" diff --git a/input/kinetics/families/Intra_R_Add_Exo_scission/training/dictionary.txt b/input/kinetics/families/Intra_R_Add_Exo_scission/training/dictionary.txt new file mode 100644 index 0000000000..e29e83295f --- /dev/null +++ b/input/kinetics/families/Intra_R_Add_Exo_scission/training/dictionary.txt @@ -0,0 +1,88 @@ +C10H9-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {8,S} {11,S} {12,S} +2 *2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {14,S} +4 C u0 p0 c0 {2,B} {7,B} {18,S} +5 C u0 p0 c0 {3,B} {6,B} {15,S} +6 C u0 p0 c0 {5,B} {7,B} {16,S} +7 C u0 p0 c0 {4,B} {6,B} {17,S} +8 *3 C u1 p0 c0 {1,S} {9,S} {13,S} +9 C u0 p0 c0 {8,S} {10,T} +10 C u0 p0 c0 {9,T} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {10,S} + +C10H9 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {8,S} {11,S} {12,S} +2 *2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {7,B} {17,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {15,S} +7 C u0 p0 c0 {4,B} {6,B} {16,S} +8 *1 C u1 p0 c0 {1,S} {9,S} {18,S} +9 C u0 p0 c0 {8,S} {10,T} +10 C u0 p0 c0 {9,T} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {10,S} + +C10H9-3 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {8,S} {9,S} {11,S} +2 *2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 *1 C u1 p0 c0 {1,S} {17,S} {18,S} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {9,T} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {10,S} + +C10H9-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {8,S} {9,S} {11,S} +2 *2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 *3 C u1 p0 c0 {1,S} {17,S} {18,S} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {9,T} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {10,S} + diff --git a/input/kinetics/families/Intra_R_Add_Exo_scission/training/reactions.py b/input/kinetics/families/Intra_R_Add_Exo_scission/training/reactions.py new file mode 100644 index 0000000000..9005fbe359 --- /dev/null +++ b/input/kinetics/families/Intra_R_Add_Exo_scission/training/reactions.py @@ -0,0 +1,40 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Intra_R_Add_Exo_scission/training" +shortDesc = u"Kinetics used to train group additivity values" +longDesc = u""" +Put kinetic parameters for reactions to use as a training set for fitting +group additivity values in this file. +""" + + + +entry( + index = 1, + label = "C10H9 <=> C10H9-2", + degeneracy = 1, + duplicate = True, + kinetics = Arrhenius(A=(7.179e+07, 's^-1'), n=1.101, Ea=(27.148, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: C6H5_C4H4_all_TST_rates""", + longDesc = +u""" +Taken from entry: W1 <=> W14 +""", +) + +entry( + index = 2, + label = "C10H9-3 <=> C10H9-4", + degeneracy = 1, + duplicate = True, + kinetics = Arrhenius(A=(7.809e+07, 's^-1'), n=1.057, Ea=(15.061, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: C6H5_C4H4_all_TST_rates""", + longDesc = +u""" +Taken from entry: W14 <=> W1 +""", +) + diff --git a/input/kinetics/families/recommended.py b/input/kinetics/families/recommended.py index 93be4b9779..2be59618bc 100644 --- a/input/kinetics/families/recommended.py +++ b/input/kinetics/families/recommended.py @@ -61,4 +61,5 @@ 'Intra_ene_reaction':True, 'Cyclopentadiene_scission':True, '6_membered_central_C-C_shift':True +'Intra_R_Add_Exo_scission':True, } From a40fb5c54912e1a1901cbbd7b8fba12940e36cdd Mon Sep 17 00:00:00 2001 From: zjburas Date: Mon, 27 Nov 2017 13:47:05 -0500 Subject: [PATCH 007/203] Forbid Benzofulvenyl radical from isomerizing to 1H_naphthalene in one step using Intra_R_Add_Exo_Scission family. No transition state was found. --- .../Intra_R_Add_Exo_scission/groups.py | 92 +++++++++++++++++++ 1 file changed, 92 insertions(+) diff --git a/input/kinetics/families/Intra_R_Add_Exo_scission/groups.py b/input/kinetics/families/Intra_R_Add_Exo_scission/groups.py index a0a72702a6..612e8bc819 100644 --- a/input/kinetics/families/Intra_R_Add_Exo_scission/groups.py +++ b/input/kinetics/families/Intra_R_Add_Exo_scission/groups.py @@ -83,3 +83,95 @@ L1: Cs-Cb """ ) + +forbidden( + label = "Benzofulvenyl_1", + group = +""" +1 *1 C u1 {4,S} +4 *3 Cs u0 {1,S} {5,S} {12,S} +5 Cd u0 {4,S} {6,D} +6 Cd u0 {5,D} {7,S} +7 Cb u0 {6,S} {8,B} {12,B} +8 Cb u0 {7,B} {9,B} +9 Cb u0 {8,B} {10,B} +10 Cb u0 {9,B} {11,B} +11 Cb u0 {10,B} {12,B} +12 *2 Cb u0 {4,S} {7,B} {11,B} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a benzofulvenyl radical from isomerizing to 1H_naphthalene in one step using this family. No transition state was +found for such a reaction. +""", +) + +forbidden( + label = "Benzofulvenyl_2", + group = +""" +1 *1 C u1 {4,S} +4 *3 Cs u0 {1,S} {5,S} {12,S} +5 Cd u0 {4,S} {6,D} +6 Cd u0 {5,D} {7,S} +7 Cb u0 {6,S} {8,B} {12,B} +8 Cb u0 {7,B} {9,B} +9 Cb u0 {8,B} {10,B} +10 Cb u0 {9,B} {11,B} +11 Cb u0 {10,B} {12,B} +12 *2 Cb u0 {4,S} {7,B} {11,B} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a benzofulvenyl radical from isomerizing to 1H_naphthalene in one step using this family. No transition state was +found for such a reaction. +""", +) + +forbidden( + label = "1H_naphthalene_1", + group = +""" +1 *1 Cs u1 {3,S} {11,S} +3 Cd u0 {1,S} {4,D} +4 Cd u0 {3,D} {5,S} +5 Cb u0 {4,S} {6,B} {10,B} +6 Cb u0 {5,B} {7,B} +7 Cb u0 {6,B} {8,B} +8 Cb u0 {7,B} {9,B} +9 Cb u0 {8,B} {10,B} +10 *2 Cb u0 {5,B} {9,B} {11,S} +11 *3 C u0 {1,S} {10,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a 1H_naphthalene radical from isomerizing to benzofulvenyl radical in one step using this family. No transition state was +found for such a reaction. +""", +) + +forbidden( + label = "1H_naphthalene_2", + group = +""" +1 *1 Cs u1 {3,S} {11,S} +3 Cd u0 {1,S} {4,D} +4 Cd u0 {3,D} {5,S} +5 Cb u0 {4,S} {6,B} {10,B} +6 Cb u0 {5,B} {7,B} +7 Cb u0 {6,B} {8,B} +8 Cb u0 {7,B} {9,B} +9 Cb u0 {8,B} {10,B} +10 *2 Cb u0 {5,B} {9,B} {11,S} +11 *3 C u0 {1,S} {10,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a 1H_naphthalene radical from isomerizing to benzofulvenyl radical in one step using this family. No transition state was +found for such a reaction. +""", +) \ No newline at end of file From 5e981e7f426b9c4e5b187506d5c2aa0856131af0 Mon Sep 17 00:00:00 2001 From: zjburas Date: Mon, 27 Nov 2017 13:54:30 -0500 Subject: [PATCH 008/203] Added more intra_H_migration kinetics groups To match reactions in C6H5_C4H4_all_TST_rates library --- .../families/intra_H_migration/groups.py | 54 +++++++++++++++++++ 1 file changed, 54 insertions(+) diff --git a/input/kinetics/families/intra_H_migration/groups.py b/input/kinetics/families/intra_H_migration/groups.py index a157521651..bde027b754 100644 --- a/input/kinetics/families/intra_H_migration/groups.py +++ b/input/kinetics/families/intra_H_migration/groups.py @@ -2945,6 +2945,29 @@ kinetics = None, ) +entry( + index = 268, + label = "Cd_rad_out_double_benzene", + group = +""" +1 *1 Cd u1 {2,D} +2 [Cd,Cdd] u0 {1,D} {3,S} +3 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 190, + label = "Cd_rad_out_double", + group = +""" +1 *1 Cd u1 {2,D} +2 [Cd,Cdd] u0 {1,D} +""", + kinetics = None, +) + entry( index = 191, label = "Cd_rad_out_single", @@ -2989,6 +3012,18 @@ kinetics = None, ) +entry( + index = 268, + label = "Cd_rad_out_singleDe_Cb", + group = +""" +1 *1 Cd u1 {2,S} +2 Cb u0 {1,S} +""", + kinetics = None, +) + + entry( index = 195, label = "Ct_rad_out", @@ -3388,6 +3423,21 @@ kinetics = None, ) +entry( + index = 268, + label = "Cd_H_out_singleDe_CdCb", + group = +""" +1 *2 Cd u0 {2,S} {3,S} +2 *3 H u0 {1,S} +3 Cd u0 {1,S} {4,D} +4 Cd u0 {3,D} {5,S} +5 Cb u0 {4,S} +""", + kinetics = None, +) + + entry( index = 230, label = "Cs_H_out", @@ -4092,10 +4142,13 @@ L2: O_rad_out L2: S_rad_out L2: Cd_rad_out + L3: Cd_rad_out_double + L4: Cd_rad_out_double_benzene L3: Cd_rad_out_single L4: Cd_rad_out_singleH L4: Cd_rad_out_singleNd L4: Cd_rad_out_singleDe + L5: Cd_rad_out_singleDe_Cb L2: Ct_rad_out L2: Cb_rad_out L2: CO_rad_out @@ -4131,6 +4184,7 @@ L3: Cd_H_out_singleH L3: Cd_H_out_singleNd L3: Cd_H_out_singleDe + L4:Cd_H_out_singleDe_CdCb L2: Cs_H_out L3: Cs_H_out_OOH L4: Cs_H_out_OOH/Cs From 6ea32839ceb6fdbbfc8b1d7f07885b9ebd4f5d6a Mon Sep 17 00:00:00 2001 From: zjburas Date: Mon, 27 Nov 2017 13:58:05 -0500 Subject: [PATCH 009/203] Created kinetics groups to match reactions in KislovB library --- .../families/intra_H_migration/groups.py | 18 ++++++++++++++++++ 1 file changed, 18 insertions(+) diff --git a/input/kinetics/families/intra_H_migration/groups.py b/input/kinetics/families/intra_H_migration/groups.py index bde027b754..70564d0554 100644 --- a/input/kinetics/families/intra_H_migration/groups.py +++ b/input/kinetics/families/intra_H_migration/groups.py @@ -3946,6 +3946,23 @@ kinetics = None, ) +entry( + index = 268, + label = "Cs_H_out_(CdCdCd)", + group = +""" +1 *2 Cs u0 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 Cd u0 {1,S} {5,D} {6,S} +4 [Cs,O] u0 {1,S} +5 Cd u0 {3,D} {7,S} {8,S} +6 R u0 {3,S} +7 Cd u0 {5,S} +8 R u0 {5,S} +""", + kinetics = None, +) + tree( """ L1: RnH @@ -4216,6 +4233,7 @@ L5: Cs_H_out_CO L5: Cs_H_out_CS L5: Cs_H_out_Cd + L6: Cs_H_out_(CdCdCd) L4: Cs_H_out_TwoDe L5: Cs_H_out_CtCt L5: Cs_H_out_CdCt From f74ebb83cff98494e3f2797ce4b503e2f09c8a6f Mon Sep 17 00:00:00 2001 From: zjburas Date: Mon, 27 Nov 2017 14:02:36 -0500 Subject: [PATCH 010/203] Made more specific kinetics groups to match reactions in Fulvene_H library In intra_H_migration and intra_ene families --- .../families/Intra_ene_reaction/groups.py | 30 +++++++++++++++++++ .../families/intra_H_migration/groups.py | 13 ++++++++ 2 files changed, 43 insertions(+) diff --git a/input/kinetics/families/Intra_ene_reaction/groups.py b/input/kinetics/families/Intra_ene_reaction/groups.py index 8574a25d90..2871648475 100644 --- a/input/kinetics/families/Intra_ene_reaction/groups.py +++ b/input/kinetics/families/Intra_ene_reaction/groups.py @@ -307,6 +307,34 @@ kinetics = None, ) +entry( + index = 20, + label = "CdCJ_2", + group = +""" +1 *2 Cd u0 {2,S} +2 C u1 {1,S} +""", + kinetics = None, +) + +entry( + index = 21, + label = "CH(CJ)_1", + group = +""" +1 *1 Cs u0 {2,S} {3,S} +2 *6 H u0 {1,S} +3 C u1 {1,S} +""", + kinetics = None, + shortDesc = "", + longDesc = +u""" + +""", +) + tree( """ L1: 1_3_unsaturated_pentane_backbone @@ -320,11 +348,13 @@ L2: CH3_1 L2: CH2(C)_1 L2: CH(C)C_1 + L2: CH(CJ)_1 L2: CH=C_1 L1: unsaturated_end L2: CdH2_2 L2: CdHC_2 L2: Cd(C)C_2 + L2: CdCJ_2 L2: CddC_2 L2: CtH_2 L2: CtC_2 diff --git a/input/kinetics/families/intra_H_migration/groups.py b/input/kinetics/families/intra_H_migration/groups.py index 70564d0554..d395510888 100644 --- a/input/kinetics/families/intra_H_migration/groups.py +++ b/input/kinetics/families/intra_H_migration/groups.py @@ -3963,6 +3963,18 @@ kinetics = None, ) +entry( + index = 269, + label = "C_rad_out_Cd/Cd", + group = +""" +1 *1 C u1 {2,S} {3,S} +2 Cd u0 {1,S} +3 Cd u0 {1,S} +""", + kinetics = None, +) + tree( """ L1: RnH @@ -4183,6 +4195,7 @@ L5: C_rad_out_OneDe/O L5: C_rad_out_OneDe/S L4: C_rad_out_TwoDe + L5: C_rad_out_Cd/Cd L3: C_rad_out_1H L4: C_rad_out_H/NonDeC L4: C_rad_out_H/NonDeO From 046af044914beb371018b8fd6dcbf7b95631fb98 Mon Sep 17 00:00:00 2001 From: zjburas Date: Mon, 27 Nov 2017 14:15:33 -0500 Subject: [PATCH 011/203] Created new kinetics groups for C10H11 library reactions In intra_H_migration and intra_ene families --- .../families/Intra_ene_reaction/groups.py | 20 +++ .../families/intra_H_migration/groups.py | 158 +++++++++++++++++- 2 files changed, 170 insertions(+), 8 deletions(-) diff --git a/input/kinetics/families/Intra_ene_reaction/groups.py b/input/kinetics/families/Intra_ene_reaction/groups.py index 2871648475..1e4eabf8c8 100644 --- a/input/kinetics/families/Intra_ene_reaction/groups.py +++ b/input/kinetics/families/Intra_ene_reaction/groups.py @@ -335,10 +335,30 @@ """, ) +entry( + index = 4, + label = "indene", + group = +""" +1 *1 Cs u0 {2,S} {5,S} {6,S} {7,S} +2 *2 Cd u0 {1,S} {3,D} +3 *3 Cd u0 {2,D} {4,S} +4 *4 Cd u0 {3,S} {5,D} +5 *5 Cd u0 {1,S} {4,D} {10,S} +6 *6 H u0 {1,S} +7 Cd u0 {1,S} {8,D} +8 Cd u0 {7,D} {9,S} +9 Cd u0 {8,S} {10,D} +10 Cd u0 {9,D} {5,S} +""", + kinetics = None, +) + tree( """ L1: 1_3_unsaturated_pentane_backbone L2: cyclopentadiene + L3: indene L2: 1_3_4_pentatriene L2: 1_3_pentadiene L2: 1_pentyn_3_ene diff --git a/input/kinetics/families/intra_H_migration/groups.py b/input/kinetics/families/intra_H_migration/groups.py index d395510888..65bfbf6cb5 100644 --- a/input/kinetics/families/intra_H_migration/groups.py +++ b/input/kinetics/families/intra_H_migration/groups.py @@ -21,7 +21,7 @@ entry( index = 1, label = "RnH", - group = "OR{R2Hall, R3Hall, R4Hall, R5Hall, R6Hall, R7Hall}", + group = "OR{R2Hall, R3Hall, R4Hall, R5Hall, R6Hall, R7Hall, R8Hall}", kinetics = None, ) @@ -3831,7 +3831,7 @@ entry( index = 260, label = "Cs_H_out_TwoDe", - group = "OR{Cs_H_out_CdCd, Cs_H_out_CdCt, Cs_H_out_CtCt}", + group = "OR{Cs_H_out_CdCd, Cs_H_out_CdCt, Cs_H_out_CtCt, CPD}", kinetics = None, ) @@ -3975,6 +3975,140 @@ kinetics = None, ) +entry( + index = 270, + label = "CPD", + group = +""" +1 *2 Cs u0 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 C u0 {1,S} {5,D} +4 C u0 {1,S} {7,D} +5 C u0 {3,D} {7,S} +7 C u0 {4,D} {5,S} +""", + kinetics = None, +) + +entry( + index = 271, + label = "C_rad_out_H/(Cd-Cd-Cd-Cd-Cd)", + group = +""" +1 *1 C u1 {2,S} {3,S} +2 H u0 {1,S} +3 Cd u0 {1,S} {4,D} +4 Cd u0 {5,S} {3,D} +5 Cd u0 {4,S} {6,D} +6 Cd u0 {7,S} {5,D} +7 Cd u0 {6,S} +""", + kinetics = None, +) + +entry( + index = 272, + label = "R7H_SDSDSS", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,D} +3 *6 R!H u0 {2,D} {4,S} +4 *7 R!H u0 {3,S} {5,D} +5 *8 R!H u0 {4,D} {6,S} +6 *5 R!H u0 {5,S} {7,S} +7 *2 R!H u0 {6,S} {8,S} +8 *3 H u0 {7,S} +""", + kinetics = None, +) + +entry( + index = 273, + label = "R8Hall", + group = +""" +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *8 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *9 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *5 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *2 R!H u0 {7,[S,D,T,B]} {9,S} +9 *3 H u0 {8,S} +""", + kinetics = None, +) + +entry( + index = 274, + label = "R8H", + group = +""" +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H u0 {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *6 R!H u0 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H u0 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *8 R!H u0 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *9 R!H u0 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *5 R!H u0 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *2 R!H u0 {7,[S,D,T,B]} {9,S} +9 *3 H u0 {8,S} +""", + kinetics = None, +) + +entry( + index = 275, + label = "R8H_SDSDSD", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,D} +3 *6 R!H u0 {2,D} {4,S} +4 *7 R!H u0 {3,S} {5,D} +5 *8 R!H u0 {4,D} {6,S} +6 *9 R!H u0 {5,S} {7,D} +7 *5 R!H u0 {6,D} {8,S} +8 *2 R!H u0 {7,S} {9,S} +9 *3 H u0 {8,S} +""", + kinetics = None, +) + +entry( + index = 276, + label = "Cs_H_out_H/(Cd-Cd-Cd)", + group = +""" +1 *2 Cs u0 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 Cd u0 {1,S} {5,D} +4 H u0 {1,S} +5 Cd u0 {3,D} {6,S} +6 Cd u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 277, + label = "Cs_H_out_H/(Cd-Cd-Cd-Cd-Cd)", + group = +""" +1 *2 Cs u0 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 Cd u0 {1,S} {5,D} +4 H u0 {1,S} +5 Cd u0 {3,D} {6,S} +6 Cd u0 {5,S} {7,D} +7 Cd u0 {8,S} {6,D} +8 Cd u0 {7,S} +""", + kinetics = None, +) + tree( """ L1: RnH @@ -4167,6 +4301,10 @@ L3: R7H L4: R7H_OOCs4 L5: R7H_OOCCCC(Cs/Cs) + L4: R7H_SDSDSS + L2: R8Hall + L3: R8H + L4: R8H_SDSDSD L1: Y_rad_out L2: O_rad_out L2: S_rad_out @@ -4183,6 +4321,13 @@ L2: CO_rad_out L2: CS_rad_out L2: C_rad_out_single + L3: C_rad_out_2H + L3: C_rad_out_1H + L4: C_rad_out_H/NonDeC + L4: C_rad_out_H/NonDeO + L4: C_rad_out_H/NonDeS + L4: C_rad_out_H/OneDe + L5: C_rad_out_H/(Cd-Cd-Cd-Cd-Cd) L3: C_rad_out_noH L4: C_rad_out_NonDe L5: C_rad_out_Cs2 @@ -4196,12 +4341,6 @@ L5: C_rad_out_OneDe/S L4: C_rad_out_TwoDe L5: C_rad_out_Cd/Cd - L3: C_rad_out_1H - L4: C_rad_out_H/NonDeC - L4: C_rad_out_H/NonDeO - L4: C_rad_out_H/NonDeS - L4: C_rad_out_H/OneDe - L3: C_rad_out_2H L1: XH_out L2: CO_H_out L2: O_H_out @@ -4233,6 +4372,8 @@ L5: Cs_H_out_H/CO L5: Cs_H_out_H/CS L5: Cs_H_out_H/Cd + L6: Cs_H_out_H/(Cd-Cd-Cd) + L7: Cs_H_out_H/(Cd-Cd-Cd-Cd-Cd) L4: Cs_H_out_H/AromDe L3: Cs_H_out_noH L4: Cs_H_out_NonDe @@ -4251,6 +4392,7 @@ L5: Cs_H_out_CtCt L5: Cs_H_out_CdCt L5: Cs_H_out_CdCd + L5: CPD L4: Cs_H_out_AromDe L3: Cs_H_out_1H L4: Cs_H_out_H/NonDeC From 6aa429bca5d422def4b14d78c5db5f49247d3b54 Mon Sep 17 00:00:00 2001 From: zjburas Date: Mon, 27 Nov 2017 14:27:55 -0500 Subject: [PATCH 012/203] Forbid Intra_ene reaction family from reacting resonant radicals To prevent redundancy with Intra_H_Migration family. --- .../families/Intra_ene_reaction/groups.py | 41 +++++++++++++++++++ 1 file changed, 41 insertions(+) diff --git a/input/kinetics/families/Intra_ene_reaction/groups.py b/input/kinetics/families/Intra_ene_reaction/groups.py index 1e4eabf8c8..55dcdb45ae 100644 --- a/input/kinetics/families/Intra_ene_reaction/groups.py +++ b/input/kinetics/families/Intra_ene_reaction/groups.py @@ -457,4 +457,45 @@ Forbid an H from shifting to a doubly resonant radical site on a CPD ring, in order to avoid redundancy with Intra_H_migration family """, +) + + +forbidden( + label = "H_shift_to_single_resonant_radical_linear", + group = +""" +1 *1 C u0 {5,[S,D]} {6,S} +2 *2 C u0 {3,[D,T]} +3 *3 C u0 {2,[D,T]} {4,[S,D]} {7,S} +4 *4 C u0 {3,[S,D]} {5,[D,T]} +5 *5 C u0 {1,[S,D]} {4,[D,T]} +6 *6 H u0 {1,S} +7 C u1 {3,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid an H from shifting to a resonant radical site on a linear 1,3-unsaturated hexane chain, +in order to avoid redundancy with Intra_H_migration family +""", +) + +forbidden( + label = "H_shift_to_double_resonant_radical_linear", + group = +""" +1 *1 C u0 {5,[S,D]} {6,S} +2 *2 C u0 {3,[D,T]} +3 *3 C u0 {2,[D,T]} {4,[S,D]} +4 *4 C u0 {3,[S,D]} {5,[D,T]} +5 *5 C u0 {1,[S,D]} {4,[D,T]} {7,S} +6 *6 H u0 {1,S} +7 C u1 {5,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid an H from shifting to a doubly resonant radical site on a linear 1,3-unsaturated hexane chain, +in order to avoid redundancy with Intra_H_migration family +""", ) \ No newline at end of file From f87ed1c97b3b7703005eb765c7c2cf0a117c9451 Mon Sep 17 00:00:00 2001 From: zjburas Date: Mon, 27 Nov 2017 14:37:05 -0500 Subject: [PATCH 013/203] Created new intra_H_mig groups for vinylCPD_H library reactions --- .../families/intra_H_migration/groups.py | 30 +++++++++++++++++++ 1 file changed, 30 insertions(+) diff --git a/input/kinetics/families/intra_H_migration/groups.py b/input/kinetics/families/intra_H_migration/groups.py index 65bfbf6cb5..e71650b856 100644 --- a/input/kinetics/families/intra_H_migration/groups.py +++ b/input/kinetics/families/intra_H_migration/groups.py @@ -4109,6 +4109,34 @@ kinetics = None, ) +entry( + index = 277, + label = "C_rad_out_H/(Cd-Cd-Cd)", + group = +""" +1 *1 C u1 {2,S} {3,S} +2 H u0 {1,S} +3 Cd u0 {1,S} {4,D} +4 Cd u0 {5,S} {3,D} +5 Cd u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 278, + label = "C_rad_out_Cd/Cd_cyc5", + group = +""" +1 *1 C u1 {2,S} {3,S} +2 Cd u0 {1,S} {4,D} +3 Cd u0 {1,S} {5,D} +4 Cd u0 {5,S} {2,D} +5 Cd u0 {4,S} {3,D} +""", + kinetics = None, +) + tree( """ L1: RnH @@ -4328,6 +4356,7 @@ L4: C_rad_out_H/NonDeS L4: C_rad_out_H/OneDe L5: C_rad_out_H/(Cd-Cd-Cd-Cd-Cd) + L5: C_rad_out_H/(Cd-Cd-Cd) L3: C_rad_out_noH L4: C_rad_out_NonDe L5: C_rad_out_Cs2 @@ -4341,6 +4370,7 @@ L5: C_rad_out_OneDe/S L4: C_rad_out_TwoDe L5: C_rad_out_Cd/Cd + L6: C_rad_out_Cd/Cd_cyc5 L1: XH_out L2: CO_H_out L2: O_H_out From ecfa81c9c3d2713c245c2c66d0dc4b1c7fa34d0c Mon Sep 17 00:00:00 2001 From: zjburas Date: Mon, 27 Nov 2017 14:39:46 -0500 Subject: [PATCH 014/203] Forbid a styrene-like molecule from Intra_Diels_alder_monocyclic --- .../Intra_Diels_alder_monocyclic/groups.py | 41 +++++++++++++++++++ 1 file changed, 41 insertions(+) diff --git a/input/kinetics/families/Intra_Diels_alder_monocyclic/groups.py b/input/kinetics/families/Intra_Diels_alder_monocyclic/groups.py index 869c21b4f2..41224643c9 100644 --- a/input/kinetics/families/Intra_Diels_alder_monocyclic/groups.py +++ b/input/kinetics/families/Intra_Diels_alder_monocyclic/groups.py @@ -94,3 +94,44 @@ """ ) +forbidden( + label = "styrene_like_molecule_direction_1", + group = +""" +1 *1 C u0 {2,[D,T]} +2 *2 C u0 {1,[D,T]} {3,S} +3 *3 C u0 {2,S} {4,[D,T]} {8,[S,D,T,B]} +4 *4 C u0 {3,[D,T]} {5,S} +5 *5 C u0 {4,S} {6,[D,T]} +6 *6 C u0 {5,[D,T]} {7,[S,D,T,B]} +7 C u0 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 C u0 {3,[S,D,T,B]} {7,[S,D,T,B]} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a molecule from undergoing this reaction if 4 of the necessary carbon atoms are on a ring, +and the other two are on a side chain (like styrene). Atom labels written starting from chaing end. +""", +) + +forbidden( + label = "styrene_like_molecule_direction_2", + group = +""" +1 *6 C u0 {2,[D,T]} +2 *5 C u0 {1,[D,T]} {3,S} +3 *4 C u0 {2,S} {4,[D,T]} {8,[S,D,T,B]} +4 *3 C u0 {3,[D,T]} {5,S} +5 *2 C u0 {4,S} {6,[D,T]} +6 *1 C u0 {5,[D,T]} {7,[S,D,T,B]} +7 C u0 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 C u0 {3,[S,D,T,B]} {7,[S,D,T,B]} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a molecule from undergoing this reaction if 4 of the necessary carbon atoms are on a ring, +and the other two are on a side chain (like styrene). Atom labels written starting from ring end. +""", +) From 04873f9d2899fce531fa1baa2e8a619ec3fdc689 Mon Sep 17 00:00:00 2001 From: zjburas Date: Mon, 27 Nov 2017 14:44:42 -0500 Subject: [PATCH 015/203] Created more specific intra_H_mig groups for OH+phenylacetylene PES --- .../families/intra_H_migration/groups.py | 46 +++++++++++++++++++ 1 file changed, 46 insertions(+) diff --git a/input/kinetics/families/intra_H_migration/groups.py b/input/kinetics/families/intra_H_migration/groups.py index e71650b856..3d40a8c623 100644 --- a/input/kinetics/families/intra_H_migration/groups.py +++ b/input/kinetics/families/intra_H_migration/groups.py @@ -4137,6 +4137,49 @@ kinetics = None, ) +entry( + index = 279, + label = "Cd_H_out_double(Cd-Cd-Cd-Cd)", + group = +""" +1 *2 Cd u0 {2,S} {3,D} +2 *3 H u0 {1,S} +3 Cd u0 {1,D} {4,S} +4 Cd u0 {3,S} {5,D} +5 Cd u0 {6,S} {4,D} +6 Cd u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 280, + label = "R5H_SMMS", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,[D,T,B]} +3 *6 R!H u0 {2,[D,T,B]} {4,[D,T,B]} +4 *5 R!H u0 {3,[D,T,B]} {5,S} +5 *2 R!H u0 {4,S} {6,S} +6 *3 H u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 281, + label = "C_rad_out_H/Cb", + group = +""" +1 *1 C u1 {2,S} {3,S} +2 H u0 {1,S} +3 Cb u0 {1,S} +""", + kinetics = None, +) + + tree( """ L1: RnH @@ -4273,6 +4316,7 @@ L4: R5H_SBBB L4: R5H_BBBS L4: R5H_BBBB + L4: R5H_SMMS L2: R6Hall L3: R6HJ_1 L3: R6HJ_2 @@ -4357,6 +4401,7 @@ L4: C_rad_out_H/OneDe L5: C_rad_out_H/(Cd-Cd-Cd-Cd-Cd) L5: C_rad_out_H/(Cd-Cd-Cd) + L5: C_rad_out_H/Cb L3: C_rad_out_noH L4: C_rad_out_NonDe L5: C_rad_out_Cs2 @@ -4379,6 +4424,7 @@ L2: S_H_out L2: Cd_H_out_double L3: Cd_H_out_doubleC + L4: Cd_H_out_double(Cd-Cd-Cd-Cd) L2: Cd_H_out_single L3: Cd_H_out_singleH L3: Cd_H_out_singleNd From ed6cb619f5d1130fc63a469b625d173624e21675 Mon Sep 17 00:00:00 2001 From: zjburas Date: Mon, 27 Nov 2017 14:45:42 -0500 Subject: [PATCH 016/203] Forbid intra_H_mig for radical double-bonded to 6-membered ring From abstracting an H in the para position --- .../families/intra_H_migration/groups.py | 23 +++++++++++++++++++ 1 file changed, 23 insertions(+) diff --git a/input/kinetics/families/intra_H_migration/groups.py b/input/kinetics/families/intra_H_migration/groups.py index 3d40a8c623..26026bc102 100644 --- a/input/kinetics/families/intra_H_migration/groups.py +++ b/input/kinetics/families/intra_H_migration/groups.py @@ -6027,3 +6027,26 @@ from the end of the tail """, ) + +########## +#Forbid a radical double-bonded to a 6-membered ring from abstracting an H the para position + +forbidden( + label = "H_mig_from_p_position_of_cyc6_sidegroup_to_1_position_of_double_bonded_sidechain_dir_1", + group = +""" +1 *1 R!H u1 {2,D} +2 R!H u0 {1,D} {3,[S,D,T,B]} {4,[S,D,T,B]} +3 R!H u0 {2,[S,D,T,B]} {6,[S,D,T,B]} +4 R!H u0 {2,[S,D,T,B]} {7,[S,D,T,B]} +5 *2 R!H u0 {6,[S,D,T,B]} {7,[S,D,T,B]} {8,S} +6 R!H u0 {3,[S,D,T,B]} {5,[S,D,T,B]} +7 R!H u0 {4,[S,D,T,B]} {5,[S,D,T,B]} +8 *3 H u0 {5,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a radical double-bonded to a 6-membered ring from abstracting an H the para position +""", +) From ebcd0e52e491168e04f539ee97748d1c1883d02c Mon Sep 17 00:00:00 2001 From: zjburas Date: Mon, 27 Nov 2017 14:54:45 -0500 Subject: [PATCH 017/203] Created new reaction family: 1,2_shiftC. Similar to existing reaction family, 1,2_shiftS, this family describes a 1,2-methyl shift from one Carbon to another Carbon. Unlike 1,2_shiftS, however, it only allows methyl transfer, nothing else. New family is its own reverse. Added 4 training reactions from vinylCPD_H library. --- input/kinetics/families/1,2_shiftC/groups.py | 382 ++++++++++++++++++ input/kinetics/families/1,2_shiftC/rules.py | 9 + .../1,2_shiftC/training/dictionary.txt | 152 +++++++ .../families/1,2_shiftC/training/reactions.py | 65 +++ input/kinetics/families/recommended.py | 3 +- 5 files changed, 610 insertions(+), 1 deletion(-) create mode 100644 input/kinetics/families/1,2_shiftC/groups.py create mode 100644 input/kinetics/families/1,2_shiftC/rules.py create mode 100644 input/kinetics/families/1,2_shiftC/training/dictionary.txt create mode 100644 input/kinetics/families/1,2_shiftC/training/reactions.py diff --git a/input/kinetics/families/1,2_shiftC/groups.py b/input/kinetics/families/1,2_shiftC/groups.py new file mode 100644 index 0000000000..011564827c --- /dev/null +++ b/input/kinetics/families/1,2_shiftC/groups.py @@ -0,0 +1,382 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "1,2_shiftC/groups" +shortDesc = u"" +longDesc = u""" +1,2-methyl shift from a Carbon to another Carbon. +Could possibly be generalized to include 1,2-methyl shift from an Oxygen to Carbon and vice versa. +1,2-methyl shift from Sulfur to Carbon has separate family (1,2_shiftS). +""" + +template(reactants=["cCCJ"], products=["cCCJ"], ownReverse=True) + +recipe(actions=[ + ['BREAK_BOND', '*1', 'S', '*2'], + ['FORM_BOND', '*1', 'S', '*3'], + ['GAIN_RADICAL', '*2', '1'], + ['LOSE_RADICAL', '*3', '1'], +]) + +entry( + index = 1, + label = "cCCJ", + group = +""" +1 *1 C u0 c0 {2,S} +2 *2 C u0 {1,S} {3,S} +3 *3 C u1 {2,S} +""", + kinetics = None, +) + +entry( + index = 2, + label = "CJ", + group = +""" +1 *3 C u1 +""", + kinetics = None, +) + +entry( + index = 3, + label = "cCsCJ", + group = +""" +1 *1 C u0 c0 {2,S} +2 *2 Cs u0 {1,S} {3,S} +3 *3 C u1 {2,S} +""", + kinetics = None, +) + +entry( + index = 4, + label = "cCs(-HH)CJ", + group = +""" +1 *1 C u0 c0 {2,S} +2 *2 Cs u0 {1,S} {3,S} {7,S} {8,S} +3 *3 C u1 {2,S} +7 H u0 {2,S} +8 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 5, + label = "cCs(-HR!H)CJ", + group = +""" +1 *1 C u0 c0 {2,S} +2 *2 Cs u0 {1,S} {3,S} {7,S} {8,S} +3 *3 C u1 {2,S} +7 H u0 {2,S} +8 R!H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 6, + label = "cCs(-R!HR!H)CJ", + group = +""" +1 *1 C u0 c0 {2,S} +2 *2 Cs u0 {1,S} {3,S} {7,S} {8,S} +3 *3 C u1 {2,S} +7 R!H u0 {2,S} +8 R!H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 7, + label = "cCdCJ", + group = +""" +1 *1 C u0 c0 {2,S} +2 *2 Cd u0 {1,S} {3,S} +3 *3 C u1 {2,S} +""", + kinetics = None, +) + +entry( + index = 8, + label = "CdsJ", + group = +""" +1 *3 Cd u1 {2,D} +2 C u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 9, + label = "CsJ", + group = +""" +1 *3 Cs u1 {2,S} {3,S} +2 R u0 {1,S} +3 R u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 10, + label = "CsJ-HH", + group = +""" +1 *3 Cs u1 {2,S} {3,S} +2 H u0 {1,S} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 11, + label = "CsJ-CsH", + group = +""" +1 *3 Cs u1 {2,S} {3,S} +2 Cs u0 {1,S} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 12, + label = "CsJ-CsCs", + group = +""" +1 *3 Cs u1 {2,S} {3,S} +2 Cs u0 {1,S} +3 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 13, + label = "CsJ-SsH", + group = +""" +1 *3 Cs u1 {2,S} {3,S} +2 Ss u0 {1,S} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 14, + label = "CsJ-SsSs", + group = +""" +1 *3 Cs u1 {2,S} {3,S} +2 Ss u0 {1,S} +3 Ss u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 15, + label = "CsJ-CsSs", + group = +""" +1 *3 Cs u1 {2,S} {3,S} +2 Cs u0 {1,S} +3 Ss u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 16, + label = "CsJ-OneDe", + group = +""" +1 *3 Cs u1 {2,S} {3,S} +2 R u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 17, + label = "CsJ-OneDeH", + group = +""" +1 *3 Cs u1 {2,S} {3,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 18, + label = "CsJ-CdH", + group = +""" +1 *3 Cs u1 {2,S} {3,S} +2 H u0 {1,S} +3 Cd u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 19, + label = "CsJ-OneDeCs", + group = +""" +1 *3 Cs u1 {2,S} {3,S} +2 Cs u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 20, + label = "CsJ-CdCs", + group = +""" +1 *3 Cs u1 {2,S} {3,S} +2 Cs u0 {1,S} +3 Cd u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 21, + label = "CsJ-OneDeSs", + group = +""" +1 *3 Cs u1 {2,S} {3,S} +2 Ss u0 {1,S} +3 [Cd,Ct,Cb,CO] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 22, + label = "CsJ-CdSs", + group = +""" +1 *3 Cs u1 {2,S} {3,S} +2 Ss u0 {1,S} +3 Cd u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 23, + label = "CsJ-TwoDe", + group = +""" +1 *3 Cs u1 {2,S} {3,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 24, + label = "CsJ-CdCd", + group = +""" +1 *3 Cs u1 {2,S} {3,S} +2 Cd u0 {1,S} +3 Cd u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 25, + label = "CsJ-(CdCdCd)H", + group = +""" +1 *3 Cs u1 {2,S} {3,S} +2 H u0 {1,S} +3 Cd u0 {1,S} {4,D} +4 Cd u0 {5,S} {3,D} +5 Cd u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 26, + label = "C", + group = +""" +1 *1 C u0 c0 + +""", + kinetics = None, +) + +entry( + index = 27, + label = "CH3", + group = +""" +1 *1 C u0 c0 {4,S} {5,S} {6,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +""", + kinetics = None, +) + + +tree( +""" +L1: cCCJ + L2: cCsCJ + L3: cCs(-HH)CJ + L3: cCs(-HR!H)CJ + L3: cCs(-R!HR!H)CJ + L2: cCdCJ +L1: CJ + L2: CdsJ + L2: CsJ + L3: CsJ-HH + L3: CsJ-CsH + L3: CsJ-CsCs + L3: CsJ-SsH + L3: CsJ-SsSs + L3: CsJ-CsSs + L3: CsJ-TwoDe + L4: CsJ-CdCd + L3: CsJ-OneDe + L4: CsJ-OneDeH + L5: CsJ-(CdCdCd)H + L5: CsJ-CdH + L4: CsJ-OneDeCs + L5: CsJ-CdCs + L4: CsJ-OneDeSs + L5: CsJ-CdSs +L1: C + L2: CH3 +""" +) + diff --git a/input/kinetics/families/1,2_shiftC/rules.py b/input/kinetics/families/1,2_shiftC/rules.py new file mode 100644 index 0000000000..206812fe7f --- /dev/null +++ b/input/kinetics/families/1,2_shiftC/rules.py @@ -0,0 +1,9 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "1,2_shiftC/rules" +shortDesc = u"" +longDesc = u""" + +""" + diff --git a/input/kinetics/families/1,2_shiftC/training/dictionary.txt b/input/kinetics/families/1,2_shiftC/training/dictionary.txt new file mode 100644 index 0000000000..edb5ea413b --- /dev/null +++ b/input/kinetics/families/1,2_shiftC/training/dictionary.txt @@ -0,0 +1,152 @@ +C7H9 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 *3 C u1 p0 c0 {1,S} {4,S} {5,S} +4 C u0 p0 c0 {3,S} {6,D} {13,S} +5 C u0 p0 c0 {3,S} {7,D} {14,S} +6 C u0 p0 c0 {4,D} {7,S} {15,S} +7 C u0 p0 c0 {5,D} {6,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C7H9-6 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 *2 C u1 p0 c0 {1,S} {4,S} {5,S} +4 C u0 p0 c0 {3,S} {6,D} {13,S} +5 C u0 p0 c0 {3,S} {7,D} {14,S} +6 C u0 p0 c0 {4,D} {7,S} {15,S} +7 C u0 p0 c0 {5,D} {6,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C7H9-7 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {5,S} {7,D} +4 *3 C u1 p0 c0 {1,S} {6,S} {12,S} +5 C u0 p0 c0 {3,S} {6,D} {13,S} +6 C u0 p0 c0 {4,S} {5,D} {14,S} +7 C u0 p0 c0 {3,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C7H9-4 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {5,S} {7,D} +4 *2 C u1 p0 c0 {1,S} {6,S} {12,S} +5 C u0 p0 c0 {3,S} {6,D} {14,S} +6 C u0 p0 c0 {4,S} {5,D} {13,S} +7 C u0 p0 c0 {3,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C7H9-5 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {3,D} {6,S} {13,S} +6 C u0 p0 c0 {4,D} {5,S} {14,S} +7 *3 C u1 p0 c0 {1,S} {15,S} {16,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C7H9-2 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {3,D} {6,S} {13,S} +6 C u0 p0 c0 {4,D} {5,S} {14,S} +7 *2 C u1 p0 c0 {1,S} {15,S} {16,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C7H9-3 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {6,S} {7,D} +4 *3 C u1 p0 c0 {1,S} {3,S} {12,S} +5 C u0 p0 c0 {1,S} {6,D} {13,S} +6 C u0 p0 c0 {3,S} {5,D} {14,S} +7 C u0 p0 c0 {3,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C7H9-8 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {6,S} {7,D} +4 *2 C u1 p0 c0 {1,S} {3,S} {12,S} +5 C u0 p0 c0 {1,S} {6,D} {13,S} +6 C u0 p0 c0 {3,S} {5,D} {14,S} +7 C u0 p0 c0 {3,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + diff --git a/input/kinetics/families/1,2_shiftC/training/reactions.py b/input/kinetics/families/1,2_shiftC/training/reactions.py new file mode 100644 index 0000000000..502b2a6f42 --- /dev/null +++ b/input/kinetics/families/1,2_shiftC/training/reactions.py @@ -0,0 +1,65 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "1,2_shiftC/training" +shortDesc = u"Kinetics used to train group additivity values" +longDesc = u""" +Put kinetic parameters for reactions to use as a training set for fitting +group additivity values in this file. +""" + + +entry( + index = 1, + label = "C7H9 <=> C7H9-2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.53e+06, 's^-1'), n=1.73, Ea=(58.7, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", + longDesc = +u""" +Taken from entry: product7 <=> product18 +""", +) + +entry( + index = 2, + label = "C7H9-3 <=> C7H9-4", + degeneracy = 1, + kinetics = Arrhenius(A=(6.59e+09, 's^-1'), n=0.99, Ea=(43.5, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", + longDesc = +u""" +Taken from entry: product31 <=> product32 +""", +) + + + +entry( + index = 3, + label = "C7H9-5 <=> C7H9-6", + degeneracy = 1, + kinetics = Arrhenius(A=(1.33e+08, 's^-1'), n=1.36, Ea=(37.6, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", + longDesc = +u""" +Taken from entry: product18 <=> product7 +""", +) + +entry( + index = 4, + label = "C7H9-7 <=> C7H9-8", + degeneracy = 1, + kinetics = Arrhenius(A=(4.745e+09, 's^-1'), n=1.06, Ea=(49.6, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", + longDesc = +u""" +Taken from entry: product32 <=> product31 +""", +) + diff --git a/input/kinetics/families/recommended.py b/input/kinetics/families/recommended.py index 2be59618bc..4ca598a327 100644 --- a/input/kinetics/families/recommended.py +++ b/input/kinetics/families/recommended.py @@ -60,6 +60,7 @@ 'Intra_2+2_cycloaddition_Cd':True, 'Intra_ene_reaction':True, 'Cyclopentadiene_scission':True, -'6_membered_central_C-C_shift':True +'6_membered_central_C-C_shift':True, 'Intra_R_Add_Exo_scission':True, +'1,2_shiftC':True, } From 1e9a50c49523329295d4972ac967f81b078cc623 Mon Sep 17 00:00:00 2001 From: zjburas Date: Mon, 27 Nov 2017 14:59:34 -0500 Subject: [PATCH 018/203] Changed CPD'yl+H R_recombination rate rule to match 2001 Roy IJCK high-P value Otherwise, RMG's current rate rule underpredicts the rate of the reverse dissociation reaction, which is the critical initiation step in CPD pyrolysis. --- input/kinetics/families/R_Recombination/rules.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/input/kinetics/families/R_Recombination/rules.py b/input/kinetics/families/R_Recombination/rules.py index 5acec01747..54c244bbcc 100644 --- a/input/kinetics/families/R_Recombination/rules.py +++ b/input/kinetics/families/R_Recombination/rules.py @@ -2365,15 +2365,15 @@ index = 508, label = "C_rad_cyclopentadiene;H_rad", kinetics = ArrheniusEP( - A = (1.00E+14, 'cm^3/(mol*s)'), + A = (5.00E+14, 'cm^3/(mol*s)'), n = 0, alpha = 0, E0 = (0, 'kcal/mol'), Tmin = (300, 'K'), - Tmax = (2000, 'K'), + Tmax = (2500, 'K'), ), rank = 3, - shortDesc = u"""BENZENE OXIDATION TAKEN FROM DACOSTA 2003 IJCK""", + shortDesc = u"""From 2001 Roy IJCK high-P value""", ) entry( From 44d742021982256650d4b89aa3b4978f12b8a40a Mon Sep 17 00:00:00 2001 From: zjburas Date: Mon, 27 Nov 2017 15:05:34 -0500 Subject: [PATCH 019/203] Created more specific groups for H-abstraction between H atom and methyl-1,3-CPD --- .../kinetics/families/H_Abstraction/groups.py | 75 +++++++++++++++++++ .../families/intra_H_migration/groups.py | 55 +++++++++++++- 2 files changed, 127 insertions(+), 3 deletions(-) diff --git a/input/kinetics/families/H_Abstraction/groups.py b/input/kinetics/families/H_Abstraction/groups.py index 67ad1c19bc..d9d5da854d 100644 --- a/input/kinetics/families/H_Abstraction/groups.py +++ b/input/kinetics/families/H_Abstraction/groups.py @@ -7077,6 +7077,77 @@ kinetics = None, ) +entry( + index = 444, + label = "2_methyl_CPD", + group = +""" +1 *1 Cs u0 {2,S} {7,S} {8,S} {9,S} +2 Cd u0 {1,S} {3,D} {6,S} +3 Cd u0 {2,D} {4,S} +4 Cd u0 {3,S} {5,D} +5 Cd u0 {4,D} {6,S} +6 C u0 {2,S} {5,S} +7 *2 H u0 {1,S} +8 H u0 {1,S} +9 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 445, + label = "3_methyl_CPD", + group = +""" +1 *1 Cs u0 {3,S} {7,S} {8,S} {9,S} +2 Cd u0 {3,D} {6,S} +3 Cd u0 {2,D} {4,S} {1,S} +4 Cd u0 {3,S} {5,D} +5 Cd u0 {4,D} {6,S} +6 C u0 {2,S} {5,S} +7 *2 H u0 {1,S} +8 H u0 {1,S} +9 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 446, + label = "C/H3/Cs\TwoDe", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 [Cd,CO,Cb,Ct] u0 {2,S} +7 [Cd,CO,Cb,Ct] u0 {2,S} +8 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 447, + label = "1_methyl_CPD", + group = +""" +1 *1 Cs u0 {6,S} {7,S} {8,S} {9,S} +2 Cd u0 {3,D} {6,S} +3 Cd u0 {2,D} {4,S} +4 Cd u0 {3,S} {5,D} +5 Cd u0 {4,D} {6,S} +6 Cs u0 {2,S} {5,S} {1,S} {10,S} +7 *2 H u0 {1,S} +8 H u0 {1,S} +9 H u0 {1,S} +10 H u0 {6,S} +""", + kinetics = None, +) tree( """ @@ -7214,6 +7285,8 @@ L6: C/H3/Cs\TwoNonDe L7: C/H3/Cs\H\Cs\O L7: C/H3/Cs\H\Cs\Cs|O + L6: C/H3/Cs\TwoDe + L7: 1_methyl_CPD L5: C/H3/O L5: C/H3/S L5: C/H3/OneDe @@ -7222,6 +7295,8 @@ L6: C/H3/CO L6: C/H3/CS L6: C/H3/Cd + L7: 2_methyl_CPD + L7: 3_methyl_CPD L7: C/H3/Cd\H_Cd\H2 L7: C/H3/Cd\H_Cd\H\Cs L7: C/H3/Cd\Cs_Cd\H2 diff --git a/input/kinetics/families/intra_H_migration/groups.py b/input/kinetics/families/intra_H_migration/groups.py index 26026bc102..8acd897632 100644 --- a/input/kinetics/families/intra_H_migration/groups.py +++ b/input/kinetics/families/intra_H_migration/groups.py @@ -3425,7 +3425,7 @@ entry( index = 268, - label = "Cd_H_out_singleDe_CdCb", + label = "Cd_H_out_CdCb", group = """ 1 *2 Cd u0 {2,S} {3,S} @@ -4179,6 +4179,51 @@ kinetics = None, ) +entry( + index = 282, + label = "Cd_rad_out_Cs", + group = +""" +1 *1 Cd u1 {2,S} +2 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 283, + label = "Cd_H_out_Cb", + group = +""" +1 *2 Cd u0 {2,S} {3,S} +2 *3 H u0 {1,S} +3 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 284, + label = "C_rad_out_H/Cd", + group = +""" +1 *1 C u1 {2,S} {3,S} +2 H u0 {1,S} +3 Cd u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 285, + label = "Cd_rad_out_Cd", + group = +""" +1 *1 Cd u1 {2,D} +2 Cd u0 {1,D} +""", + kinetics = None, +) tree( """ @@ -4382,12 +4427,14 @@ L2: S_rad_out L2: Cd_rad_out L3: Cd_rad_out_double + L4: Cd_rad_out_Cd L4: Cd_rad_out_double_benzene L3: Cd_rad_out_single L4: Cd_rad_out_singleH L4: Cd_rad_out_singleNd + L5: Cd_rad_out_Cs L4: Cd_rad_out_singleDe - L5: Cd_rad_out_singleDe_Cb + L5: Cd_rad_out_singleDe_Cb L2: Ct_rad_out L2: Cb_rad_out L2: CO_rad_out @@ -4401,6 +4448,7 @@ L4: C_rad_out_H/OneDe L5: C_rad_out_H/(Cd-Cd-Cd-Cd-Cd) L5: C_rad_out_H/(Cd-Cd-Cd) + L5: C_rad_out_H/Cd L5: C_rad_out_H/Cb L3: C_rad_out_noH L4: C_rad_out_NonDe @@ -4429,7 +4477,8 @@ L3: Cd_H_out_singleH L3: Cd_H_out_singleNd L3: Cd_H_out_singleDe - L4:Cd_H_out_singleDe_CdCb + L4: Cd_H_out_Cb + L4: Cd_H_out_CdCb L2: Cs_H_out L3: Cs_H_out_OOH L4: Cs_H_out_OOH/Cs From 211c60b42f4f194ab7209eabc74cbf8a24a705ab Mon Sep 17 00:00:00 2001 From: zjburas Date: Mon, 27 Nov 2017 15:23:57 -0500 Subject: [PATCH 020/203] Created new groups in Disproportionation family. --- .../families/Disproportionation/groups.py | 32 +++++++++++++++++++ 1 file changed, 32 insertions(+) diff --git a/input/kinetics/families/Disproportionation/groups.py b/input/kinetics/families/Disproportionation/groups.py index 2688e432a3..ae2fa7d5a7 100644 --- a/input/kinetics/families/Disproportionation/groups.py +++ b/input/kinetics/families/Disproportionation/groups.py @@ -2885,6 +2885,36 @@ kinetics = None, ) +entry( + index = 289, + label = "C/H2/Cd_Csrad", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 Cd u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 290, + label = "C/H/CdCd_Csrad/H/Cd", + group = +""" +1 *2 C u0 {2,S}, {3,S}, {4,S}, {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 Cd u0 {1,S} +5 Cd u0 {1,S} +6 H u0 {2,S} +7 Cd u0 {2,S} +""", + kinetics = None, +) + tree( """ L1: Y_rad_birad_trirad_quadrad @@ -3053,6 +3083,7 @@ L5: C/H2/De_Rrad L6: C/H2/De_Csrad L7: C/H2/De_Csrad/H/Cd + L7: C/H2/Cd_Csrad L6: C/H2/De_Cdrad L6: C/H2/De_COrad L6: C/H2/De_Orad @@ -3075,6 +3106,7 @@ L5: C/H/DeDe_Rrad L6: C/H/DeDe_Csrad L7: C/H/DeDe_Csrad/H/Cd + L8: C/H/CdCd_Csrad/H/Cd L6: C/H/DeDe_Cdrad L6: C/H/DeDe_COrad L6: C/H/DeDe_Orad From 75f586759e30c61fcc08c3f48e84f2bd1c9c91c1 Mon Sep 17 00:00:00 2001 From: zjburas Date: Mon, 27 Nov 2017 15:36:22 -0500 Subject: [PATCH 021/203] Created more specific kinetics groups to match C10H9 surface From Mebel 2016 Faraday Discussion In the intra_H_mig, intra_ene and r_recombination families --- .../families/Intra_ene_reaction/groups.py | 24 +++++- .../families/R_Recombination/groups.py | 13 +++ .../families/intra_H_migration/groups.py | 83 ++++++++++++++++++- 3 files changed, 117 insertions(+), 3 deletions(-) diff --git a/input/kinetics/families/Intra_ene_reaction/groups.py b/input/kinetics/families/Intra_ene_reaction/groups.py index 55dcdb45ae..adec7c92bb 100644 --- a/input/kinetics/families/Intra_ene_reaction/groups.py +++ b/input/kinetics/families/Intra_ene_reaction/groups.py @@ -336,7 +336,7 @@ ) entry( - index = 4, + index = 22, label = "indene", group = """ @@ -354,11 +354,31 @@ kinetics = None, ) +entry( + index = 23, + label = "cyclopentadiene_cyc6", + group = +""" +1 *1 Cs u0 {2,S} {5,S} {6,S} +2 *2 Cd u0 {1,S} {3,D} +3 *3 Cd u0 {2,D} {4,S} {7,S} +4 *4 Cd u0 {3,S} {5,D} {10,S} +5 *5 Cd u0 {1,S} {4,D} +6 *6 H u0 {1,S} +7 Cd u0 {3,S} {8,D} +8 Cd u0 {7,D} {9,S} +9 Cd u0 {8,S} {10,D} +10 Cd u0 {9,D} {4,S} +""", + kinetics = None, +) + tree( """ L1: 1_3_unsaturated_pentane_backbone L2: cyclopentadiene L3: indene + L3: cyclopentadiene_cyc6 L2: 1_3_4_pentatriene L2: 1_3_pentadiene L2: 1_pentyn_3_ene @@ -498,4 +518,4 @@ Forbid an H from shifting to a doubly resonant radical site on a linear 1,3-unsaturated hexane chain, in order to avoid redundancy with Intra_H_migration family """, -) \ No newline at end of file +) diff --git a/input/kinetics/families/R_Recombination/groups.py b/input/kinetics/families/R_Recombination/groups.py index e95435906f..504123f2aa 100644 --- a/input/kinetics/families/R_Recombination/groups.py +++ b/input/kinetics/families/R_Recombination/groups.py @@ -1661,6 +1661,18 @@ kinetics = None, ) +entry( + index = 112, + label = "Cd_allenic_Cb", + group = +""" +1 * C u1 {2,D} {3,S} +2 Cdd u0 {1,D} +3 Cb u0 {1,S} +""", + kinetics = None, +) + tree( """ L1: Y_rad @@ -1693,6 +1705,7 @@ L4: Cd_rad/OneDe L5: Cd_rad/Cd L3: Cd_allenic + L4: Cd_allenic_Cb L2: Cb_rad L2: CO_rad L3: CO_pri_rad diff --git a/input/kinetics/families/intra_H_migration/groups.py b/input/kinetics/families/intra_H_migration/groups.py index 8acd897632..fec5dde90e 100644 --- a/input/kinetics/families/intra_H_migration/groups.py +++ b/input/kinetics/families/intra_H_migration/groups.py @@ -3296,6 +3296,18 @@ kinetics = None, ) +entry( + index = 286, + label = "C_rad_out_Cd/Cb", + group = +""" +1 *1 C u1 {2,S} {3,S} +2 Cd u0 {1,S} +3 Cb u0 {1,S} +""", + kinetics = None, +) + entry( index = 218, label = "CO_H_out", @@ -3665,6 +3677,23 @@ kinetics = None, ) +entry( + index = 290, + label = "Cs_H_out_H/Cd/C/Cb", + group = +""" +1 *2 Cs u0 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 Cd u0 {1,S} {5,D} {6,S} +4 H u0 {1,S} +5 C u0 {3,D} {7,S} {8,S} +6 R u0 {3,S} +7 Cb u0 {5,S} +8 R u0 {5,S} +""", + kinetics = None, +) + entry( index = 248, label = "Cs_H_out_noH", @@ -4137,6 +4166,24 @@ kinetics = None, ) +entry( + index = 288, + label = "C_rad_out_Cd/Cd_cyc5_cyc6", + group = +""" +1 *1 C u1 {2,S} {3,S} +2 Cd u0 {1,S} {4,D} +3 Cd u0 {1,S} {5,D} +4 Cd u0 {5,S} {2,D} {9,S} +5 Cd u0 {4,S} {3,D} {6,S} +6 Cd u0 {5,S} {7,D} +7 Cd u0 {6,D} {8,S} +8 Cd u0 {7,S} {9,D} +9 Cd u0 {8,D} {4,S} +""", + kinetics = None, +) + entry( index = 279, label = "Cd_H_out_double(Cd-Cd-Cd-Cd)", @@ -4225,6 +4272,35 @@ kinetics = None, ) +entry( + index = 287, + label = "Cd_rad_out_Cd_sec_ring", + group = +""" +1 *1 Cd u1 {2,D} +2 Cd u0 {1,D} {3,S} {7,S} +3 Cd u0 {2,S} {4,D} +4 Cd u0 {3,D} {5,S} +5 Cd u0 {4,S} {6,D} +6 Cd u0 {5,D} {7,S} +7 Cd u0 {6,S} {2,S} {8,D} +8 Cd u0 {7,D} +""", + kinetics = None, +) + +entry( + index = 289, + label = "Cd_rad_out_Cd_Cb", + group = +""" +1 *1 Cd u1 {2,D} +2 Cd u0 {1,D} {3,S} +3 Cb u0 {2,S} +""", + kinetics = None, +) + tree( """ L1: RnH @@ -4428,7 +4504,9 @@ L2: Cd_rad_out L3: Cd_rad_out_double L4: Cd_rad_out_Cd - L4: Cd_rad_out_double_benzene + L5: Cd_rad_out_Cd_Cb + L5: Cd_rad_out_Cd_sec_ring + L4: Cd_rad_out_double_benzene L3: Cd_rad_out_single L4: Cd_rad_out_singleH L4: Cd_rad_out_singleNd @@ -4464,6 +4542,8 @@ L4: C_rad_out_TwoDe L5: C_rad_out_Cd/Cd L6: C_rad_out_Cd/Cd_cyc5 + L7: C_rad_out_Cd/Cd_cyc5_cyc6 + L5: C_rad_out_Cd/Cb L1: XH_out L2: CO_H_out L2: O_H_out @@ -4499,6 +4579,7 @@ L5: Cs_H_out_H/Cd L6: Cs_H_out_H/(Cd-Cd-Cd) L7: Cs_H_out_H/(Cd-Cd-Cd-Cd-Cd) + L6: Cs_H_out_H/Cd/C/Cb L4: Cs_H_out_H/AromDe L3: Cs_H_out_noH L4: Cs_H_out_NonDe From e486cca6f1a069c43ed8294fe6828b6b0050bee1 Mon Sep 17 00:00:00 2001 From: zjburas Date: Mon, 27 Nov 2017 15:38:17 -0500 Subject: [PATCH 022/203] Update recipes with floats for new families --- input/kinetics/families/1,2_shiftC/groups.py | 4 ++-- input/kinetics/families/Intra_R_Add_Exo_scission/groups.py | 4 ++-- input/kinetics/families/SubstitutionS/groups.py | 4 ++-- 3 files changed, 6 insertions(+), 6 deletions(-) diff --git a/input/kinetics/families/1,2_shiftC/groups.py b/input/kinetics/families/1,2_shiftC/groups.py index 011564827c..8f8b04e7e4 100644 --- a/input/kinetics/families/1,2_shiftC/groups.py +++ b/input/kinetics/families/1,2_shiftC/groups.py @@ -12,8 +12,8 @@ template(reactants=["cCCJ"], products=["cCCJ"], ownReverse=True) recipe(actions=[ - ['BREAK_BOND', '*1', 'S', '*2'], - ['FORM_BOND', '*1', 'S', '*3'], + ['BREAK_BOND', '*1', 1, '*2'], + ['FORM_BOND', '*1', 1, '*3'], ['GAIN_RADICAL', '*2', '1'], ['LOSE_RADICAL', '*3', '1'], ]) diff --git a/input/kinetics/families/Intra_R_Add_Exo_scission/groups.py b/input/kinetics/families/Intra_R_Add_Exo_scission/groups.py index 612e8bc819..18748a0090 100644 --- a/input/kinetics/families/Intra_R_Add_Exo_scission/groups.py +++ b/input/kinetics/families/Intra_R_Add_Exo_scission/groups.py @@ -10,8 +10,8 @@ template(reactants=["Rn-Cs-Cb"], products=["Rn-Cs-Cb"], ownReverse=True) recipe(actions=[ - ['BREAK_BOND', '*2', 'S', '*3'], - ['FORM_BOND', '*1', 'S', '*2'], + ['BREAK_BOND', '*2', 1, '*3'], + ['FORM_BOND', '*1', 1, '*2'], ['LOSE_RADICAL', '*1', '1'], ['GAIN_RADICAL', '*3', '1'], ]) diff --git a/input/kinetics/families/SubstitutionS/groups.py b/input/kinetics/families/SubstitutionS/groups.py index 454f94b4b8..a22294038f 100644 --- a/input/kinetics/families/SubstitutionS/groups.py +++ b/input/kinetics/families/SubstitutionS/groups.py @@ -10,8 +10,8 @@ template(reactants=["S-RR_or_RRrad", "YJ"], products=["S-RR_or_RRrad", "YJ"], ownReverse=True) recipe(actions=[ - ['BREAK_BOND', '*1', 'S', '*2'], - ['FORM_BOND', '*1', 'S', '*3'], + ['BREAK_BOND', '*1', 1, '*2'], + ['FORM_BOND', '*1', 1, '*3'], ['GAIN_RADICAL', '*2', '1'], ['LOSE_RADICAL', '*3', '1'], ]) From 2f3d5d3ed03657718f1b0cc209b9520c0fd35817 Mon Sep 17 00:00:00 2001 From: zjburas Date: Mon, 27 Nov 2017 15:58:55 -0500 Subject: [PATCH 023/203] Created more specific kinetics groups in 4 reaction families 1,4_cyclic_birad_scission, intra_disprop, R_recombination, and 6_membered_central_C-C_shift to match reactions on C3H3 + C7H7 PES of 2012 Matsugi. --- .../1,4_Cyclic_birad_scission/groups.py | 16 +++++ .../6_membered_central_C-C_shift/groups.py | 64 +++++++++++++++++++ .../Intra_Disproportionation/groups.py | 46 +++++-------- .../families/R_Recombination/groups.py | 28 ++++++++ 4 files changed, 123 insertions(+), 31 deletions(-) diff --git a/input/kinetics/families/1,4_Cyclic_birad_scission/groups.py b/input/kinetics/families/1,4_Cyclic_birad_scission/groups.py index a155d4fdc6..cf010fb597 100644 --- a/input/kinetics/families/1,4_Cyclic_birad_scission/groups.py +++ b/input/kinetics/families/1,4_Cyclic_birad_scission/groups.py @@ -71,10 +71,26 @@ kinetics = None, ) +entry( + index = 5, + label = "R5JJ_Cd", + group = +""" +1 *1 R!H u1 c0 {2,[S,D]} {5,S} +2 *2 R!H u0 {1,[S,D]} {3,S} +3 *3 R!H u0 {2,S} {4,[S,D]} +4 *4 R!H u1 c0 {3,[S,D]} {5,S} +5 R!H u0 {1,S} {4,S} {6,S} +6 Cd u0 {5,S} +""", + kinetics = None, +) + tree( """ L1: RJJ L2: R5JJ + L3: R5JJ_Cd L2: R6JJ L2: R7JJ """ diff --git a/input/kinetics/families/6_membered_central_C-C_shift/groups.py b/input/kinetics/families/6_membered_central_C-C_shift/groups.py index 5fc935fbab..9b0d6ca6f3 100644 --- a/input/kinetics/families/6_membered_central_C-C_shift/groups.py +++ b/input/kinetics/families/6_membered_central_C-C_shift/groups.py @@ -83,12 +83,76 @@ kinetics = None, ) +entry( + index = 2, + label = "hex_1_yne_5_ene", + group= +""" +1 *3 C u0 {2,S} {3,S} +2 *4 C u0 {1,S} {4,S} +3 *2 Ct u0 {1,S} {5,T} +4 *5 Cd u0 {2,S} {6,D} +5 *1 Ct u0 {3,T} +6 *6 Cd u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 2, + label = "1_2_5_hexatriene", + group= +""" +1 *3 Cd u0 {2,S} {3,D} +2 *4 C u0 {1,S} {4,S} +3 *2 Cdd u0 {1,D} {5,D} +4 *5 C u0 {2,S} {6,D} +5 *1 C u0 {3,D} +6 *6 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 2, + label = "hex_1_ene_5_yne", + group= +""" +1 *3 C u0 {2,S} {3,S} +2 *4 C u0 {1,S} {4,S} +3 *2 Cd u0 {1,S} {5,D} +4 *5 Ct u0 {2,S} {6,T} +5 *1 Cd u0 {3,D} +6 *6 Ct u0 {4,T} +""", + kinetics = None, +) + +entry( + index = 2, + label = "1_4_5_hexatriene", + group= +""" +1 *3 C u0 {2,S} {3,S} +2 *4 Cd u0 {1,S} {4,D} +3 *2 Cd u0 {1,S} {5,D} +4 *5 Cdd u0 {2,D} {6,D} +5 *1 C u0 {3,D} +6 *6 C u0 {4,D} +""", + kinetics = None, +) + tree( """ L1: 1_5_unsaturated_hexane L2: 1_5_hexadiyne L2: 1_2_4_5_hexatetraene L2: 1_5_hexadiene + L2: hex_1_yne_5_ene + L2: 1_2_5_hexatriene + L2: hex_1_ene_5_yne + L2: 1_4_5_hexatriene """ ) diff --git a/input/kinetics/families/Intra_Disproportionation/groups.py b/input/kinetics/families/Intra_Disproportionation/groups.py index b80e1c1586..25924bbce7 100644 --- a/input/kinetics/families/Intra_Disproportionation/groups.py +++ b/input/kinetics/families/Intra_Disproportionation/groups.py @@ -24,7 +24,7 @@ entry( index = 1, label = "Rn", - group = "OR{R3, R4, R5, R6, R7}", + group = "OR{R2radExo, R3, R4, R5, R6, R7}", kinetics = None, ) @@ -286,9 +286,23 @@ kinetics = None, ) +entry( + index = 24, + label = "R2radExo", + group = +""" +1 *1 R!H u1 {2,[S,D,B]} +2 *2 R!H u0 {1,[S,D,B]} {3,S} {4,S} +3 *3 R!H u1 {2,S} +4 *4 H u0 {2,S} +""", + kinetics = None, +) + tree( """ L1: Rn + L2: R2radExo L2: R3 L3: R3radExo L2: R4 @@ -392,33 +406,3 @@ """, ) -forbidden( - label = "Allylicrad1", - group = -""" -1 *1 R u1 {2,S} -2 R u0 {1,S} {3,D} -3 R u0 {2,D} -""", - shortDesc = u"""""", - longDesc = -u""" - -""", -) - - -forbidden( - label = "Allylicrad2", - group = -""" -+1 *3 R u1 {2,S} -+2 R u0 {1,S} {3,D} -+3 R u0 {2,D} -""", - shortDesc = u"""""", - longDesc = -u""" - -""", -) diff --git a/input/kinetics/families/R_Recombination/groups.py b/input/kinetics/families/R_Recombination/groups.py index 504123f2aa..b5cd4546ab 100644 --- a/input/kinetics/families/R_Recombination/groups.py +++ b/input/kinetics/families/R_Recombination/groups.py @@ -1673,6 +1673,32 @@ kinetics = None, ) +entry( + index = 113, + label = "C_rad/H/CdCb", + group = +""" +1 * C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cd u0 {1,S} +4 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 114, + label = "C_rad/H/CbCs", + group = +""" +1 * C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + tree( """ L1: Y_rad @@ -1743,12 +1769,14 @@ L5: C_rad/H/OneDeC L6: C_rad/H/CdCs L6: C_rad/H/CtCs + L6: C_rad/H/CbCs L5: C_rad/H/OneDeO L5: C_rad/H/OneDeS L5: C_rad/H/OneDeN L4: C_rad/H/TwoDe L5: C_rad/H/CdCd L6: C_rad_cyclopentadiene + L5: C_rad/H/CdCb L3: C_ter_rad L4: C_rad/NonDe L5: C_rad/Cs3 From cd6c8adc0b88ecbbfcedd43872f9953df3251fd7 Mon Sep 17 00:00:00 2001 From: zjburas Date: Mon, 27 Nov 2017 16:02:21 -0500 Subject: [PATCH 024/203] Forbid the Intra_ene_reaction family from shifting an H From a benzylic to a para-position on a benzene ring (and vice versa). --- .../families/Intra_ene_reaction/groups.py | 40 +++++++++++++++++++ 1 file changed, 40 insertions(+) diff --git a/input/kinetics/families/Intra_ene_reaction/groups.py b/input/kinetics/families/Intra_ene_reaction/groups.py index adec7c92bb..cafe32faf1 100644 --- a/input/kinetics/families/Intra_ene_reaction/groups.py +++ b/input/kinetics/families/Intra_ene_reaction/groups.py @@ -519,3 +519,43 @@ in order to avoid redundancy with Intra_H_migration family """, ) + +forbidden( + label = "para_to_benzylic_shift", + group = +""" +1 *1 C u0 {2,S} {8,S} +2 *5 C u0 {1,S} {3,D} {7,[S,D]} +3 *4 C u0 {2,D} {4,S} +4 *3 C u0 {3,S} {5,D} +5 *2 C u0 {4,D} {6,[S,D]} +6 R!H ux {5,[S,D]} {7,[D,T]} +7 R!H ux {2,[S,D]} {6,[D,T]} +8 *6 H u0 {1,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Prevents an H on para position of a benzene ring from shifting to the benzylic position of a tail +""", +) + +forbidden( + label = "benzylic_to_para_shift", + group = +""" +1 *2 C u0 {2,D} +2 *3 C u0 {1,D} {3,S} {7,[S,D]} +3 *4 C u0 {2,S} {4,D} +4 *5 C u0 {3,D} {5,S} +5 *1 C u0 {4,S} {6,[S,D]} {8,S} +6 R!H ux {5,[S,D]} {7,[D,T]} +7 R!H ux {2,[S,D]} {6,[D,T]} +8 *6 H u0 {5,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Prevents an H on the benzylic position of a tail from shifting to the para position of the benzene ring +""", +) \ No newline at end of file From 9743297b1a3106d086975071bd96797ffaa40ff8 Mon Sep 17 00:00:00 2001 From: zjburas Date: Mon, 27 Nov 2017 16:04:56 -0500 Subject: [PATCH 025/203] Created new groups in intra_H_mig kinetic family To better match new training reactions on C6H4C2H+C2H2 PES from 2016 Mebel calculations. --- .../families/intra_H_migration/groups.py | 42 +++++++++++++++++++ 1 file changed, 42 insertions(+) diff --git a/input/kinetics/families/intra_H_migration/groups.py b/input/kinetics/families/intra_H_migration/groups.py index fec5dde90e..e3cb8ec0fe 100644 --- a/input/kinetics/families/intra_H_migration/groups.py +++ b/input/kinetics/families/intra_H_migration/groups.py @@ -4301,6 +4301,46 @@ kinetics = None, ) +entry( + index = 290, + label = "R4H_DSB_benzofulvenyl", + group = +""" +1 *5 Cb u0 {2,B} {3,S} {4,B} +2 Cb u0 {1,B} {5,B} {6,S} +3 *4 Cd u0 {1,S} {7,S} {10,D} +4 *2 Cb u0 {1,B} {8,B} {11,S} +5 Cb u0 {2,B} {9,B} +6 Cd u0 {2,S} {7,D} +7 Cd u0 {3,S} {6,D} +8 Cb u0 {4,B} {9,B} +9 Cb u0 {5,B} {8,B} +10 *1 Cd u1 {3,D} +11 *3 H u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 291, + label = "R3H_DS_benzofulvenyl", + group = +""" +1 Cb u0 {2,B} {3,S} {4,B} +2 Cb u0 {1,B} {5,B} {6,S} +3 *4 Cd u0 {1,S} {7,S} {10,D} +4 Cb u0 {1,B} {8,B} +5 Cb u0 {2,B} {9,B} +6 Cd u0 {2,S} {7,D} +7 *2 Cd u0 {3,S} {6,D} {11,S} +8 Cb u0 {4,B} {9,B} +9 Cb u0 {5,B} {8,B} +10 *1 Cd u1 {3,D} +11 *3 H u0 {7,S} +""", + kinetics = None, +) + tree( """ L1: RnH @@ -4334,6 +4374,7 @@ L5: R3H_SB L4: R3H_MS L5: R3H_DS + L6: R3H_DS_benzofulvenyl L5: R3H_TS L5: R3H_BS L4: R3H_BB @@ -4365,6 +4406,7 @@ L5: R4H_RSB L6: R4H_SSB L6: R4H_DSB + L7: R4H_DSB_benzofulvenyl L6: R4H_TSB L6: R4H_BSB L4: R4H_SMS From 172bb576b67e1daf7f0a4a86e265cb75ad732d1b Mon Sep 17 00:00:00 2001 From: zjburas Date: Mon, 27 Nov 2017 16:08:16 -0500 Subject: [PATCH 026/203] Created new kinetics groups to match intra_H_migration From chain to ring on phenyl+diacetylene adduct. --- .../families/intra_H_migration/groups.py | 23 +++++++++++++++++++ 1 file changed, 23 insertions(+) diff --git a/input/kinetics/families/intra_H_migration/groups.py b/input/kinetics/families/intra_H_migration/groups.py index e3cb8ec0fe..7252b9945c 100644 --- a/input/kinetics/families/intra_H_migration/groups.py +++ b/input/kinetics/families/intra_H_migration/groups.py @@ -3023,6 +3023,27 @@ kinetics = None, ) +entry( + index = 292, + label = "Cd_rad_out_singleDe_Ct", + group = +""" +1 *1 Cd u1 {2,S} +2 Ct u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 293, + label = "Cd_rad_out_singleDe_Cd", + group = +""" +1 *1 Cd u1 {2,S} +2 Cd u0 {1,S} +""", + kinetics = None, +) entry( index = 195, @@ -4555,6 +4576,8 @@ L5: Cd_rad_out_Cs L4: Cd_rad_out_singleDe L5: Cd_rad_out_singleDe_Cb + L5: Cd_rad_out_singleDe_Ct + L5: Cd_rad_out_singleDe_Cd L2: Ct_rad_out L2: Cb_rad_out L2: CO_rad_out From 6d38307ce582a261fe3099db4d2d1abac3db7324 Mon Sep 17 00:00:00 2001 From: zjburas Date: Mon, 27 Nov 2017 16:10:43 -0500 Subject: [PATCH 027/203] Extend the forbidden groups in Intra_ene_reaction H_shift_to_single_resonant_radical_CPD, H_shift_to_double_resonant_radical_CPD, H_shift_to_single_resonant_radical_linear, H_shift_to_double_resonant_radical_linear. Now the radical can be on any types of atoms (R!H) --- .../families/Intra_ene_reaction/groups.py | 18 +++++++++--------- 1 file changed, 9 insertions(+), 9 deletions(-) diff --git a/input/kinetics/families/Intra_ene_reaction/groups.py b/input/kinetics/families/Intra_ene_reaction/groups.py index cafe32faf1..d2f01f57b9 100644 --- a/input/kinetics/families/Intra_ene_reaction/groups.py +++ b/input/kinetics/families/Intra_ene_reaction/groups.py @@ -449,13 +449,13 @@ 4 *4 C u0 {3,[S,D]} {5,[D,T]} 5 *5 C u0 {1,[S,D]} {4,[D,T]} 6 *6 H u0 {1,S} -7 C u1 {3,S} +7 R!H u1 {3,S} """, shortDesc = u"""""", longDesc = u""" Forbid an H from shifting to a resonant radical site on a CPD ring, -in order to avoid redundancy with Intra_H_migration family +in order to avoid redundancy with Intra_H_migration family, the radical atom can be anything element """, ) @@ -469,13 +469,13 @@ 4 *4 C u0 {3,[S,D]} {5,[D,T]} 5 *5 C u0 {1,[S,D]} {4,[D,T]} {7,S} 6 *6 H u0 {1,S} -7 C u1 {5,S} +7 R!H u1 {5,S} """, shortDesc = u"""""", longDesc = u""" Forbid an H from shifting to a doubly resonant radical site on a CPD ring, -in order to avoid redundancy with Intra_H_migration family +in order to avoid redundancy with Intra_H_migration family, the radical atom can be anything element """, ) @@ -490,13 +490,13 @@ 4 *4 C u0 {3,[S,D]} {5,[D,T]} 5 *5 C u0 {1,[S,D]} {4,[D,T]} 6 *6 H u0 {1,S} -7 C u1 {3,S} +7 R!H u1 {3,S} """, shortDesc = u"""""", longDesc = u""" Forbid an H from shifting to a resonant radical site on a linear 1,3-unsaturated hexane chain, -in order to avoid redundancy with Intra_H_migration family +in order to avoid redundancy with Intra_H_migration family, the radical atom can be anything element """, ) @@ -510,13 +510,13 @@ 4 *4 C u0 {3,[S,D]} {5,[D,T]} 5 *5 C u0 {1,[S,D]} {4,[D,T]} {7,S} 6 *6 H u0 {1,S} -7 C u1 {5,S} +7 R!H u1 {5,S} """, shortDesc = u"""""", longDesc = u""" Forbid an H from shifting to a doubly resonant radical site on a linear 1,3-unsaturated hexane chain, -in order to avoid redundancy with Intra_H_migration family +in order to avoid redundancy with Intra_H_migration family, the radical atom can be anything element """, ) @@ -558,4 +558,4 @@ u""" Prevents an H on the benzylic position of a tail from shifting to the para position of the benzene ring """, -) \ No newline at end of file +) From 8cc80e8a53e4125f56445ebf2addca2a62dae75f Mon Sep 17 00:00:00 2001 From: zjburas Date: Mon, 27 Nov 2017 16:11:18 -0500 Subject: [PATCH 028/203] Added group C_rad_out_H/Ct to Intra_H_migration family. --- input/kinetics/families/intra_H_migration/groups.py | 13 +++++++++++++ 1 file changed, 13 insertions(+) diff --git a/input/kinetics/families/intra_H_migration/groups.py b/input/kinetics/families/intra_H_migration/groups.py index 7252b9945c..f733d9b304 100644 --- a/input/kinetics/families/intra_H_migration/groups.py +++ b/input/kinetics/families/intra_H_migration/groups.py @@ -4362,6 +4362,18 @@ kinetics = None, ) +entry( + index = 292, + label = "C_rad_out_H/Ct", + group = +""" +1 *1 C u1 {2,S} {3,S} +2 H u0 {1,S} +3 Ct u0 {1,S} +""", + kinetics = None, +) + tree( """ L1: RnH @@ -4593,6 +4605,7 @@ L5: C_rad_out_H/(Cd-Cd-Cd) L5: C_rad_out_H/Cd L5: C_rad_out_H/Cb + L5: C_rad_out_H/Ct L3: C_rad_out_noH L4: C_rad_out_NonDe L5: C_rad_out_Cs2 From 1b597f73000a68496daf944e6e0b44d371358b67 Mon Sep 17 00:00:00 2001 From: zjburas Date: Mon, 27 Nov 2017 16:23:13 -0500 Subject: [PATCH 029/203] Fixed tree and groups in intra_H_migration family --- .../families/intra_H_migration/groups.py | 50 ++++--------------- 1 file changed, 10 insertions(+), 40 deletions(-) diff --git a/input/kinetics/families/intra_H_migration/groups.py b/input/kinetics/families/intra_H_migration/groups.py index f733d9b304..fdffe1ceb6 100644 --- a/input/kinetics/families/intra_H_migration/groups.py +++ b/input/kinetics/families/intra_H_migration/groups.py @@ -2945,18 +2945,6 @@ kinetics = None, ) -entry( - index = 268, - label = "Cd_rad_out_double_benzene", - group = -""" -1 *1 Cd u1 {2,D} -2 [Cd,Cdd] u0 {1,D} {3,S} -3 Cb u0 {2,S} -""", - kinetics = None, -) - entry( index = 190, label = "Cd_rad_out_double", @@ -3688,12 +3676,9 @@ """ 1 *2 Cs u0 {2,S} {3,S} {4,S} 2 *3 H u0 {1,S} -3 Cd u0 {1,S} {5,D} {6,S} +3 Cd u0 {1,S} {5,D} 4 H u0 {1,S} -5 C u0 {3,D} {7,S} {8,S} -6 R u0 {3,S} -7 R u0 {5,S} -8 R u0 {5,S} +5 C u0 {3,D} """, kinetics = None, ) @@ -4330,13 +4315,13 @@ 1 *5 Cb u0 {2,B} {3,S} {4,B} 2 Cb u0 {1,B} {5,B} {6,S} 3 *4 Cd u0 {1,S} {7,S} {10,D} -4 *2 Cb u0 {1,B} {8,B} {11,S} +4 *2 R!H u0 {1,B} {8,B} {11,S} 5 Cb u0 {2,B} {9,B} 6 Cd u0 {2,S} {7,D} 7 Cd u0 {3,S} {6,D} 8 Cb u0 {4,B} {9,B} 9 Cb u0 {5,B} {8,B} -10 *1 Cd u1 {3,D} +10 *1 R!H u1 {3,D} 11 *3 H u0 {4,S} """, kinetics = None, @@ -4353,10 +4338,10 @@ 4 Cb u0 {1,B} {8,B} 5 Cb u0 {2,B} {9,B} 6 Cd u0 {2,S} {7,D} -7 *2 Cd u0 {3,S} {6,D} {11,S} +7 *2 R!H u0 {3,S} {6,D} {11,S} 8 Cb u0 {4,B} {9,B} 9 Cb u0 {5,B} {8,B} -10 *1 Cd u1 {3,D} +10 *1 R!H u1 {3,D} 11 *3 H u0 {7,S} """, kinetics = None, @@ -4581,7 +4566,6 @@ L4: Cd_rad_out_Cd L5: Cd_rad_out_Cd_Cb L5: Cd_rad_out_Cd_sec_ring - L4: Cd_rad_out_double_benzene L3: Cd_rad_out_single L4: Cd_rad_out_singleH L4: Cd_rad_out_singleNd @@ -4642,23 +4626,6 @@ L4: Cs_H_out_OOH/Cs L4: Cs_H_out_OOH/H L3: Cs_H_out_2H - L4: Cs_H_out_2H/NonDeC - L3: Cs_H_out_1H - L4: Cs_H_out_H/NonDeC - L5: Cs_H_out_H/(NonDeC/Cs) - L6: Cs_H_out_H/(NonDeC/Cs/Cs) - L7: Cs_H_out_H/(NonDeC/Cs/Cs/Cs) - L5: Cs_H_out_H/(NonDeC/O) - L4: Cs_H_out_H/NonDeS - L4: Cs_H_out_H/OneDe - L5: Cs_H_out_H/Ct - L5: Cs_H_out_H/CO - L5: Cs_H_out_H/CS - L5: Cs_H_out_H/Cd - L6: Cs_H_out_H/(Cd-Cd-Cd) - L7: Cs_H_out_H/(Cd-Cd-Cd-Cd-Cd) - L6: Cs_H_out_H/Cd/C/Cb - L4: Cs_H_out_H/AromDe L3: Cs_H_out_noH L4: Cs_H_out_NonDe L5: Cs_H_out_Cs2 @@ -4691,7 +4658,10 @@ L5: Cs_H_out_H/CO L5: Cs_H_out_H/CS L5: Cs_H_out_H/Cd - L3: Cs_H_out_2H + L6: Cs_H_out_H/(Cd-Cd-Cd) + L7: Cs_H_out_H/(Cd-Cd-Cd-Cd-Cd) + L6: Cs_H_out_H/Cd/C/Cb + L4: Cs_H_out_H/AromDe """ ) From 376c72b502d60d1e2799cc717e8cc480f8e7b556 Mon Sep 17 00:00:00 2001 From: zjburas Date: Mon, 27 Nov 2017 16:24:00 -0500 Subject: [PATCH 030/203] Added boundaryAtoms to 2 new reaction families, 1,2_shiftC and Intra_R_Add_Exo_scission --- input/kinetics/families/1,2_shiftC/groups.py | 2 ++ input/kinetics/families/Intra_R_Add_Exo_scission/groups.py | 2 ++ 2 files changed, 4 insertions(+) diff --git a/input/kinetics/families/1,2_shiftC/groups.py b/input/kinetics/families/1,2_shiftC/groups.py index 8f8b04e7e4..86f564f430 100644 --- a/input/kinetics/families/1,2_shiftC/groups.py +++ b/input/kinetics/families/1,2_shiftC/groups.py @@ -18,6 +18,8 @@ ['LOSE_RADICAL', '*3', '1'], ]) +boundaryAtoms = ["*1", "*3"] + entry( index = 1, label = "cCCJ", diff --git a/input/kinetics/families/Intra_R_Add_Exo_scission/groups.py b/input/kinetics/families/Intra_R_Add_Exo_scission/groups.py index 18748a0090..6767241484 100644 --- a/input/kinetics/families/Intra_R_Add_Exo_scission/groups.py +++ b/input/kinetics/families/Intra_R_Add_Exo_scission/groups.py @@ -16,6 +16,8 @@ ['GAIN_RADICAL', '*3', '1'], ]) +boundaryAtoms = ["*1", "*2"] + entry( index = 1, label = "Rn-Cs-Cb", From 3aa2876d41a2a3ecac3f004c57d03ee0ec46396b Mon Sep 17 00:00:00 2001 From: zjburas Date: Mon, 27 Nov 2017 16:24:50 -0500 Subject: [PATCH 031/203] Fixed backbone groups in Intra_ene_reaction to pass database test --- input/kinetics/families/Intra_ene_reaction/groups.py | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/input/kinetics/families/Intra_ene_reaction/groups.py b/input/kinetics/families/Intra_ene_reaction/groups.py index d2f01f57b9..8572b95f36 100644 --- a/input/kinetics/families/Intra_ene_reaction/groups.py +++ b/input/kinetics/families/Intra_ene_reaction/groups.py @@ -340,8 +340,8 @@ label = "indene", group = """ -1 *1 Cs u0 {2,S} {5,S} {6,S} {7,S} -2 *2 Cd u0 {1,S} {3,D} +1 *1 C u0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u0 {1,S} {3,D} 3 *3 Cd u0 {2,D} {4,S} 4 *4 Cd u0 {3,S} {5,D} 5 *5 Cd u0 {1,S} {4,D} {10,S} @@ -359,8 +359,8 @@ label = "cyclopentadiene_cyc6", group = """ -1 *1 Cs u0 {2,S} {5,S} {6,S} -2 *2 Cd u0 {1,S} {3,D} +1 *1 C u0 {2,S} {5,S} {6,S} +2 *2 C u0 {1,S} {3,D} 3 *3 Cd u0 {2,D} {4,S} {7,S} 4 *4 Cd u0 {3,S} {5,D} {10,S} 5 *5 Cd u0 {1,S} {4,D} From 14c3413e9cd9c3f5d43eb2a8504e740b3e520798 Mon Sep 17 00:00:00 2001 From: zjburas Date: Mon, 27 Nov 2017 19:54:15 -0500 Subject: [PATCH 032/203] Added non-R-add training reactions from 2017_Buras_C6H5_C3H6_highP library --- .../H_Abstraction/training/dictionary.txt | 11 + .../H_Abstraction/training/reactions.py | 54 ++++ .../intra_H_migration/training/dictionary.txt | 230 ++++++++++++++++++ .../intra_H_migration/training/reactions.py | 67 +++++ 4 files changed, 362 insertions(+) diff --git a/input/kinetics/families/H_Abstraction/training/dictionary.txt b/input/kinetics/families/H_Abstraction/training/dictionary.txt index 157055b253..6c79f9ad9e 100644 --- a/input/kinetics/families/H_Abstraction/training/dictionary.txt +++ b/input/kinetics/families/H_Abstraction/training/dictionary.txt @@ -3121,3 +3121,14 @@ C9H11 18 H u0 p0 c0 {7,S} 19 H u0 p0 c0 {8,S} 20 H u0 p0 c0 {9,S} + +C3H5-4 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *3 C u1 p0 c0 {2,D} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} diff --git a/input/kinetics/families/H_Abstraction/training/reactions.py b/input/kinetics/families/H_Abstraction/training/reactions.py index f0d828a6ba..f047a0713c 100644 --- a/input/kinetics/families/H_Abstraction/training/reactions.py +++ b/input/kinetics/families/H_Abstraction/training/reactions.py @@ -3740,3 +3740,57 @@ """, ) +entry( + index=1276, + label = "C3H6-3 + C6H5 <=> C6H6 + C3H5-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00551, 'cm^3/(mol*s)'), + n = 4.401, + Ea = (4.745, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", + longDesc = +u""" +Taken from entry: C6H5 + C3H6 <=> C6H6 + CH3CHCH +""", +) + +entry( + index = 1277, + label = "C3H6-2 + C6H5 <=> C6H6 + C3H5-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.06725, 'cm^3/(mol*s)'), + n = 4.149, + Ea = (3.361, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", + longDesc = +u""" +Taken from entry: C6H5 + C3H6 <=> C6H6 + CH3CCH2 +""", +) + +entry( + index = 1278, + label = "C3H6 + C6H5 <=> C6H6 + C3H5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.2601, 'cm^3/(mol*s)'), + n = 4.002, + Ea = (1.735, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", + longDesc = +u""" +Taken from entry: C6H5 + C3H6 <=> C6H6 + CH2CHCH2 +""", +) + diff --git a/input/kinetics/families/intra_H_migration/training/dictionary.txt b/input/kinetics/families/intra_H_migration/training/dictionary.txt index a28fa21682..841318449d 100644 --- a/input/kinetics/families/intra_H_migration/training/dictionary.txt +++ b/input/kinetics/families/intra_H_migration/training/dictionary.txt @@ -1256,3 +1256,233 @@ multiplicity 2 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {7,S} +C9H11 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +2 *2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {5,B} {6,B} +4 *1 C u1 p0 c0 {1,S} {2,S} {15,S} +5 C u0 p0 c0 {3,B} {7,B} {16,S} +6 C u0 p0 c0 {3,B} {9,B} {20,S} +7 C u0 p0 c0 {5,B} {8,B} {17,S} +8 C u0 p0 c0 {7,B} {9,B} {18,S} +9 C u0 p0 c0 {6,B} {8,B} {19,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 *3 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {6,S} + +C9H11-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *2 C u0 p0 c0 {1,S} {9,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {14,S} +5 C u0 p0 c0 {3,B} {8,B} {18,S} +6 C u0 p0 c0 {4,B} {7,B} {15,S} +7 C u0 p0 c0 {6,B} {8,B} {16,S} +8 C u0 p0 c0 {5,B} {7,B} {17,S} +9 *1 C u1 p0 c0 {2,S} {19,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 *3 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} + +C9H11-3 +multiplicity 2 +1 *2 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {5,B} {6,B} +4 *1 C u1 p0 c0 {1,S} {2,S} {15,S} +5 C u0 p0 c0 {3,B} {7,B} {16,S} +6 C u0 p0 c0 {3,B} {9,B} {20,S} +7 C u0 p0 c0 {5,B} {8,B} {17,S} +8 C u0 p0 c0 {7,B} {9,B} {18,S} +9 C u0 p0 c0 {6,B} {8,B} {19,S} +10 *3 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {6,S} + +C9H11-4 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {4,S} {5,B} {6,B} +4 *1 C u1 p0 c0 {1,S} {3,S} {15,S} +5 C u0 p0 c0 {3,B} {7,B} {16,S} +6 C u0 p0 c0 {3,B} {9,B} {20,S} +7 C u0 p0 c0 {5,B} {8,B} {17,S} +8 C u0 p0 c0 {7,B} {9,B} {18,S} +9 C u0 p0 c0 {6,B} {8,B} {19,S} +10 *3 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {6,S} + +C9H11-5 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {14,S} +5 C u0 p0 c0 {3,B} {8,B} {18,S} +6 C u0 p0 c0 {4,B} {7,B} {15,S} +7 C u0 p0 c0 {6,B} {8,B} {16,S} +8 C u0 p0 c0 {5,B} {7,B} {17,S} +9 *1 C u1 p0 c0 {1,S} {19,S} {20,S} +10 *3 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} + +C9H11-6 +multiplicity 2 +1 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +2 *2 C u0 p0 c0 {3,S} {10,S} {14,S} {15,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,B} {6,B} +5 C u0 p0 c0 {4,B} {7,B} {16,S} +6 C u0 p0 c0 {4,B} {9,B} {20,S} +7 C u0 p0 c0 {5,B} {8,B} {17,S} +8 C u0 p0 c0 {7,B} {9,B} {18,S} +9 C u0 p0 c0 {6,B} {8,B} {19,S} +10 *3 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {6,S} + +C9H11-7 +multiplicity 2 +1 *4 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +3 *5 C u0 p0 c0 {1,S} {5,B} {6,B} +4 *1 C u1 p0 c0 {1,S} {2,S} {15,S} +5 *2 C u0 p0 c0 {3,B} {7,B} {16,S} +6 C u0 p0 c0 {3,B} {9,B} {20,S} +7 C u0 p0 c0 {5,B} {8,B} {17,S} +8 C u0 p0 c0 {7,B} {9,B} {18,S} +9 C u0 p0 c0 {6,B} {8,B} {19,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 *3 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {6,S} + +C9H11-8 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 *4 C u0 p0 c0 {2,S} {5,B} {9,B} +5 C u0 p0 c0 {4,B} {6,B} {19,S} +6 C u0 p0 c0 {5,B} {7,B} {18,S} +7 C u0 p0 c0 {6,B} {8,B} {17,S} +8 C u0 p0 c0 {7,B} {9,B} {20,S} +9 *1 C u1 p0 c0 {4,B} {8,B} +10 H u0 p0 c0 {1,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {8,S} + +C9H11-9 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *6 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 *2 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 *4 C u0 p0 c0 {2,S} {5,B} {9,B} +5 C u0 p0 c0 {4,B} {6,B} {19,S} +6 C u0 p0 c0 {5,B} {7,B} {18,S} +7 C u0 p0 c0 {6,B} {8,B} {17,S} +8 C u0 p0 c0 {7,B} {9,B} {20,S} +9 *1 C u1 p0 c0 {4,B} {8,B} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 *3 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {8,S} + +C9H11-10 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 *4 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 *5 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {17,S} +5 *2 C u0 p0 c0 {3,B} {8,B} {14,S} +6 C u0 p0 c0 {4,B} {7,B} {16,S} +7 C u0 p0 c0 {6,B} {8,B} {15,S} +8 C u0 p0 c0 {5,B} {7,B} {18,S} +9 *1 C u1 p0 c0 {2,S} {19,S} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 *3 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} + diff --git a/input/kinetics/families/intra_H_migration/training/reactions.py b/input/kinetics/families/intra_H_migration/training/reactions.py index a89f9aeb99..a1d71e1335 100644 --- a/input/kinetics/families/intra_H_migration/training/reactions.py +++ b/input/kinetics/families/intra_H_migration/training/reactions.py @@ -496,3 +496,70 @@ """, ) + + +entry( + index = 34, + label = "C9H11 <=> C9H11-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.68e-11, 's^-1'), n=6.833, Ea=(28.023, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2017_Buras_C6H5_C3H6_highP""", + longDesc = +u""" +Taken from entry: i1 <=> i4 +""", +) + +entry( + index = 35, + label = "C9H11-3 <=> C9H11-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.842e-10, 's^-1'), n=6.38, Ea=(25.872, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2017_Buras_C6H5_C3H6_highP""", + longDesc = +u""" +Taken from entry: i1 <=> i7 +""", +) + +entry( + index = 36, + label = "C9H11-5 <=> C9H11-6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.414e-06, 's^-1'), n=5.188, Ea=(22.253, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2017_Buras_C6H5_C3H6_highP""", + longDesc = +u""" +Taken from entry: i2 <=> i9 +""", +) + +entry( + index = 37, + label = "C9H11-7 <=> C9H11-8", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.478, 's^-1'), n=3.436, Ea=(23.671, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2017_Buras_C6H5_C3H6_highP""", + longDesc = +u""" +Taken from entry: i1 <=> inew +""", +) + +entry( + index = 38, + label = "C9H11-9 <=> C9H11-10", + degeneracy = 1.0, + kinetics = Arrhenius(A=(721.5, 's^-1'), n=2.46, Ea=(3.681, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2017_Buras_C6H5_C3H6_highP""", + longDesc = +u""" +Taken from entry: inew <=> i4 +""", +) + From e43a6c62692612f549129e9a3c9d04934db7668e Mon Sep 17 00:00:00 2001 From: zjburas Date: Mon, 27 Nov 2017 20:12:02 -0500 Subject: [PATCH 033/203] Added non-R-add training reactions from 2015_Buras_C2H3_C4H6_highP library. --- .../H_Abstraction/training/dictionary.txt | 48 ++++++++ .../H_Abstraction/training/reactions.py | 36 ++++++ .../intra_H_migration/training/dictionary.txt | 108 ++++++++++++++++++ .../intra_H_migration/training/reactions.py | 41 +++++++ 4 files changed, 233 insertions(+) diff --git a/input/kinetics/families/H_Abstraction/training/dictionary.txt b/input/kinetics/families/H_Abstraction/training/dictionary.txt index 6c79f9ad9e..ab5041aa89 100644 --- a/input/kinetics/families/H_Abstraction/training/dictionary.txt +++ b/input/kinetics/families/H_Abstraction/training/dictionary.txt @@ -3132,3 +3132,51 @@ multiplicity 2 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} + +C4H6-3 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 *1 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *2 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +C4H5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 *3 C u1 p0 c0 {2,D} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +C4H6-4 +1 *1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 *2 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +C4H5-3 +multiplicity 2 +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {6,S} {7,S} +3 C u0 p0 c0 {4,D} {8,S} {9,S} +4 *3 C u1 p0 c0 {1,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} diff --git a/input/kinetics/families/H_Abstraction/training/reactions.py b/input/kinetics/families/H_Abstraction/training/reactions.py index f047a0713c..e262b74084 100644 --- a/input/kinetics/families/H_Abstraction/training/reactions.py +++ b/input/kinetics/families/H_Abstraction/training/reactions.py @@ -3794,3 +3794,39 @@ """, ) +entry( + index = 1279, + label = "C4H6-3 + C2H3 <=> C2H4 + C4H5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.0003437, 'cm^3/(mol*s)'), + n = 4.732, + Ea = (6.579, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: 2015_Buras_C2H3_C4H6_highP""", + longDesc = +u""" +Taken from entry: C2H3 + C4H6 <=> C2H4 + nC4H5 +""", +) + +entry( + index = 1280, + label = "C4H6-4 + C2H3 <=> C2H4 + C4H5-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.000621, 'cm^3/(mol*s)'), + n = 4.814, + Ea = (4.902, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: 2015_Buras_C2H3_C4H6_highP""", + longDesc = +u""" +Taken from entry: C2H3 + C4H6 <=> C2H4 + iC4H5 +""", +) + diff --git a/input/kinetics/families/intra_H_migration/training/dictionary.txt b/input/kinetics/families/intra_H_migration/training/dictionary.txt index 841318449d..23ce3ce53b 100644 --- a/input/kinetics/families/intra_H_migration/training/dictionary.txt +++ b/input/kinetics/families/intra_H_migration/training/dictionary.txt @@ -1486,3 +1486,111 @@ multiplicity 2 19 H u0 p0 c0 {9,S} 20 H u0 p0 c0 {9,S} +C6H9 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +4 C u0 p0 c0 {3,S} {5,D} {13,S} +5 C u0 p0 c0 {2,S} {4,D} {12,S} +6 *1 C u1 p0 c0 {1,S} {14,S} {15,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +C6H9-2 +multiplicity 2 +1 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} +3 *2 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +5 C u0 p0 c0 {2,S} {6,D} {15,S} +6 C u0 p0 c0 {1,S} {5,D} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 *3 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} + +C6H9-3 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +4 C u0 p0 c0 {3,S} {5,D} {13,S} +5 C u0 p0 c0 {2,S} {4,D} {12,S} +6 *1 C u1 p0 c0 {1,S} {14,S} {15,S} +7 H u0 p0 c0 {1,S} +8 *3 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +C6H9-4 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 *2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 *1 C u1 p0 c0 {1,S} {6,S} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {4,S} {5,D} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 *3 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} + +C6H9-5 +multiplicity 2 +1 *2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +5 C u0 p0 c0 {2,S} {6,D} {15,S} +6 C u0 p0 c0 {1,S} {5,D} {14,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} + +C6H9-6 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 *1 C u1 p0 c0 {1,S} {6,S} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {4,S} {5,D} {15,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} + diff --git a/input/kinetics/families/intra_H_migration/training/reactions.py b/input/kinetics/families/intra_H_migration/training/reactions.py index a1d71e1335..0507e55af4 100644 --- a/input/kinetics/families/intra_H_migration/training/reactions.py +++ b/input/kinetics/families/intra_H_migration/training/reactions.py @@ -563,3 +563,44 @@ """, ) + + +entry( + index = 39, + label = "C6H9 <=> C6H9-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.265e-07, 's^-1'), n=5.639, Ea=(24.541, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: 2015_Buras_C2H3_C4H6_highP""", + longDesc = +u""" +Taken from entry: c5-C6H9 <=> c5-C6H9-3 +""", +) + +entry( + index = 40, + label = "C6H9-3 <=> C6H9-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.537e-16, 's^-1'), n=8.138, Ea=(14.583, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: 2015_Buras_C2H3_C4H6_highP""", + longDesc = +u""" +Taken from entry: c5-C6H9 <=> c5-C6H9-2 +""", +) + +entry( + index = 41, + label = "C6H9-5 <=> C6H9-6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.239e-08, 's^-1'), n=6.224, Ea=(24.481, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: 2015_Buras_C2H3_C4H6_highP""", + longDesc = +u""" +Taken from entry: c5-C6H9-3 <=> c5-C6H9-2 +""", +) + From b8a6ca814732651535a14a421f898b717a0aa463 Mon Sep 17 00:00:00 2001 From: zjburas Date: Mon, 27 Nov 2017 20:21:15 -0500 Subject: [PATCH 034/203] Added non-R-add training reactions from 2009_Sharma_C5H5_CH3_highP library. --- .../training/dictionary.txt | 64 ++++++ .../Intra_ene_reaction/training/reactions.py | 28 +++ .../R_Recombination/training/dictionary.txt | 208 ++++++++++++++++++ .../R_Recombination/training/reactions.py | 126 +++++++++++ 4 files changed, 426 insertions(+) diff --git a/input/kinetics/families/Intra_ene_reaction/training/dictionary.txt b/input/kinetics/families/Intra_ene_reaction/training/dictionary.txt index 7f94ed9e7b..8720ef6d9b 100644 --- a/input/kinetics/families/Intra_ene_reaction/training/dictionary.txt +++ b/input/kinetics/families/Intra_ene_reaction/training/dictionary.txt @@ -168,3 +168,67 @@ C9H8 16 H u0 p0 c0 {9,S} 17 H u0 p0 c0 {8,S} +C6H8 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 *5 C u0 p0 c0 {1,S} {5,D} {11,S} +4 *2 C u0 p0 c0 {1,S} {6,D} {12,S} +5 *4 C u0 p0 c0 {3,D} {6,S} {13,S} +6 *3 C u0 p0 c0 {4,D} {5,S} {14,S} +7 *6 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + +C6H8-2 +1 *1 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {5,D} +4 *5 C u0 p0 c0 {1,S} {6,D} {12,S} +5 *3 C u0 p0 c0 {3,D} {6,S} {13,S} +6 *4 C u0 p0 c0 {4,D} {5,S} {14,S} +7 *6 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + +C6H8-3 +1 *1 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *5 C u0 p0 c0 {1,S} {2,S} {5,D} +4 *2 C u0 p0 c0 {1,S} {6,D} {12,S} +5 *4 C u0 p0 c0 {3,D} {6,S} {13,S} +6 *3 C u0 p0 c0 {4,D} {5,S} {14,S} +7 *6 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + +C6H8-4 +1 *1 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *3 C u0 p0 c0 {2,S} {4,D} {6,S} +4 *2 C u0 p0 c0 {1,S} {3,D} {12,S} +5 *5 C u0 p0 c0 {1,S} {6,D} {13,S} +6 *4 C u0 p0 c0 {3,S} {5,D} {14,S} +7 *6 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + diff --git a/input/kinetics/families/Intra_ene_reaction/training/reactions.py b/input/kinetics/families/Intra_ene_reaction/training/reactions.py index eb9cb0c762..5bf9692b32 100644 --- a/input/kinetics/families/Intra_ene_reaction/training/reactions.py +++ b/input/kinetics/families/Intra_ene_reaction/training/reactions.py @@ -80,3 +80,31 @@ """, ) + + +entry( + index = 6, + label = "C6H8 <=> C6H8-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.0333e+08, 's^-1'), n=1.2, Ea=(24.8, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: 2009_Sharma_C5H5_CH3_highP""", + longDesc = +u""" +Taken from entry: C5H5CH3-5 <=> C5H5CH3-1 +""", +) + +entry( + index = 7, + label = "C6H8-3 <=> C6H8-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.6539e+07, 's^-1'), n=2.1, Ea=(25.1, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: 2009_Sharma_C5H5_CH3_highP""", + longDesc = +u""" +Taken from entry: C5H5CH3-1 <=> C5H5CH3-2 +""", +) + diff --git a/input/kinetics/families/R_Recombination/training/dictionary.txt b/input/kinetics/families/R_Recombination/training/dictionary.txt index b8b4bc1414..e447db3f76 100644 --- a/input/kinetics/families/R_Recombination/training/dictionary.txt +++ b/input/kinetics/families/R_Recombination/training/dictionary.txt @@ -435,3 +435,211 @@ multiplicity 2 3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} + +C6H8 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {3,D} {6,S} {13,S} +6 C u0 p0 c0 {4,D} {5,S} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + +C6H7 +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 * C u1 p0 c0 {1,S} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {5,D} {10,S} +4 C u0 p0 c0 {2,S} {6,D} {13,S} +5 C u0 p0 c0 {3,D} {6,S} {11,S} +6 C u0 p0 c0 {4,D} {5,S} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {4,S} + +C6H8-2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {3,D} {6,S} {13,S} +6 C u0 p0 c0 {4,D} {5,S} {14,S} +7 *2 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + +C6H7-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 * C u1 p0 c0 {2,S} {5,S} {10,S} +4 C u0 p0 c0 {2,D} {6,S} {13,S} +5 C u0 p0 c0 {3,S} {6,D} {11,S} +6 C u0 p0 c0 {4,S} {5,D} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {4,S} + +C6H8-3 +1 *1 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {3,D} {6,S} {14,S} +6 C u0 p0 c0 {4,D} {5,S} {13,S} +7 H u0 p0 c0 {1,S} +8 *2 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} + +C6H7-3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 C u0 p0 c0 {2,D} {5,S} {11,S} +5 C u0 p0 c0 {3,D} {4,S} {10,S} +6 * C u1 p0 c0 {2,S} {12,S} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} + +C6H8-4 +1 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {3,D} {6,S} {14,S} +6 C u0 p0 c0 {4,D} {5,S} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 *2 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} + +C6H7-4 +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u0 p0 c0 {2,S} {5,D} {10,S} +4 C u0 p0 c0 {2,D} {6,S} {13,S} +5 C u0 p0 c0 {3,D} {6,S} {11,S} +6 * C u1 p0 c0 {4,S} {5,S} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {4,S} + +C6H8-5 +1 *1 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {4,D} {6,S} +4 C u0 p0 c0 {1,S} {3,D} {13,S} +5 C u0 p0 c0 {1,S} {6,D} {12,S} +6 C u0 p0 c0 {3,S} {5,D} {14,S} +7 H u0 p0 c0 {1,S} +8 *2 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} + +C6H7-5 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,D} {9,S} +4 C u0 p0 c0 {1,S} {5,D} {10,S} +5 C u0 p0 c0 {2,S} {4,D} {11,S} +6 * C u1 p0 c0 {2,S} {12,S} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} + +C6H8-6 +1 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {4,D} {6,S} +4 C u0 p0 c0 {1,S} {3,D} {12,S} +5 C u0 p0 c0 {1,S} {6,D} {13,S} +6 C u0 p0 c0 {3,S} {5,D} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 *2 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + +C6H7-6 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 C u0 p0 c0 {2,D} {5,S} {10,S} +5 C u0 p0 c0 {3,D} {4,S} {11,S} +6 * C u1 p0 c0 {1,S} {12,S} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} + +C6H8-7 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {3,D} {6,S} {13,S} +6 C u0 p0 c0 {4,D} {5,S} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 *2 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} diff --git a/input/kinetics/families/R_Recombination/training/reactions.py b/input/kinetics/families/R_Recombination/training/reactions.py index 8fe046f47b..5a4767287e 100644 --- a/input/kinetics/families/R_Recombination/training/reactions.py +++ b/input/kinetics/families/R_Recombination/training/reactions.py @@ -271,6 +271,132 @@ """, ) +entry( + index = 23, + label = "C5H5 + CH3 <=> C6H8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.38482e-08, 'cm^3/(molecule*s)'), + n = -0.7, + Ea = (-0.5, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: 2009_Sharma_C5H5_CH3_highP""", + longDesc = +u""" +Taken from entry: c-C5H5 + CH3 <=> C5H5CH3-5 +""", +) + +entry( + index = 24, + label = "C6H7 + H <=> C6H8-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.582e-10, 'cm^3/(molecule*s)'), + n = -0.1, + Ea = (0.4, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: 2009_Sharma_C5H5_CH3_highP""", + longDesc = +u""" +Taken from entry: R2 + H <=> C5H5CH3-5 +""", +) + +entry( + index = 25, + label = "C6H7-2 + H <=> C6H8-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.7982e-11, 'cm^3/(molecule*s)'), + n = 0.3, + Ea = (0.1, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: 2009_Sharma_C5H5_CH3_highP""", + longDesc = +u""" +Taken from entry: R2 + H <=> C5H5CH3-1 +""", +) + +entry( + index = 26, + label = "C6H7-3 + H <=> C6H8-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.74338e-12, 'cm^3/(molecule*s)'), + n = 0.6, + Ea = (-0.2, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: 2009_Sharma_C5H5_CH3_highP""", + longDesc = +u""" +Taken from entry: R1 + H <=> C5H5CH3-1 +""", +) + +entry( + index = 27, + label = "C6H7-4 + H <=> C6H8-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.50356e-10, 'cm^3/(molecule*s)'), + n = 0.1, + Ea = (0, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: 2009_Sharma_C5H5_CH3_highP""", + longDesc = +u""" +Taken from entry: R2 + H <=> C5H5CH3-2 +""", +) + +entry( + index = 28, + label = "C6H7-5 + H <=> C6H8-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.6921e-12, 'cm^3/(molecule*s)'), + n = 0.5, + Ea = (-0.1, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: 2009_Sharma_C5H5_CH3_highP""", + longDesc = +u""" +Taken from entry: R3 + H <=> C5H5CH3-2 +""", +) + +entry( + index = 29, + label = "C6H7-6 + H <=> C6H8-7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.48677e-12, 'cm^3/(molecule*s)'), + n = 0.6, + Ea = (-0.8, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: 2009_Sharma_C5H5_CH3_highP""", + longDesc = +u""" +Taken from entry: R4 + H <=> C5H5CH3-5 +""", +) + entry( index = 30, label = "CH3ONO <=> CH3O + NO", From 8f3d6ea731be2ae2c4717ed6981b970e8f4e2747 Mon Sep 17 00:00:00 2001 From: zjburas Date: Mon, 27 Nov 2017 20:40:28 -0500 Subject: [PATCH 035/203] Added non-R-add training reactions from 2017_Mebel_C6H5_C4H4_highP library. --- .../intra_H_migration/training/dictionary.txt | 396 ++++++++++++++++++ .../intra_H_migration/training/reactions.py | 119 ++++++ 2 files changed, 515 insertions(+) diff --git a/input/kinetics/families/intra_H_migration/training/dictionary.txt b/input/kinetics/families/intra_H_migration/training/dictionary.txt index 23ce3ce53b..bb1e058948 100644 --- a/input/kinetics/families/intra_H_migration/training/dictionary.txt +++ b/input/kinetics/families/intra_H_migration/training/dictionary.txt @@ -1594,3 +1594,399 @@ multiplicity 2 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {6,S} +C10H9 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {8,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {3,B} {4,B} +3 *2 C u0 p0 c0 {2,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {7,B} {17,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {15,S} +7 C u0 p0 c0 {4,B} {6,B} {16,S} +8 *1 C u1 p0 c0 {1,S} {9,S} {18,S} +9 C u0 p0 c0 {8,S} {10,T} +10 C u0 p0 c0 {9,T} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 *3 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {10,S} + +C10H9-2 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *2 C u0 p0 c0 {1,S} {9,S} {13,S} {14,S} +3 *4 C u0 p0 c0 {1,S} {4,B} {8,B} +4 C u0 p0 c0 {3,B} {5,B} {17,S} +5 C u0 p0 c0 {4,B} {6,B} {16,S} +6 C u0 p0 c0 {5,B} {7,B} {15,S} +7 C u0 p0 c0 {6,B} {8,B} {18,S} +8 *1 C u1 p0 c0 {3,B} {7,B} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 *3 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {10,S} + +C10H9-3 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {8,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {7,B} {17,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {15,S} +7 C u0 p0 c0 {4,B} {6,B} {16,S} +8 *1 C u1 p0 c0 {1,S} {9,S} {18,S} +9 C u0 p0 c0 {8,S} {10,T} +10 C u0 p0 c0 {9,T} {19,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {10,S} + +C10H9-4 +multiplicity 2 +1 *2 C u0 p0 c0 {3,S} {9,S} {11,S} {12,S} +2 C u0 p0 c0 {3,S} {4,B} {5,B} +3 *1 C u1 p0 c0 {1,S} {2,S} {13,S} +4 C u0 p0 c0 {2,B} {6,B} {14,S} +5 C u0 p0 c0 {2,B} {8,B} {18,S} +6 C u0 p0 c0 {4,B} {7,B} {15,S} +7 C u0 p0 c0 {6,B} {8,B} {16,S} +8 C u0 p0 c0 {5,B} {7,B} {17,S} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {9,T} {19,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {10,S} + +C10H9-5 +multiplicity 2 +1 *5 C u0 p0 c0 {2,B} {3,B} {7,S} +2 *2 C u0 p0 c0 {1,B} {4,B} {11,S} +3 C u0 p0 c0 {1,B} {6,B} {15,S} +4 C u0 p0 c0 {2,B} {5,B} {12,S} +5 C u0 p0 c0 {4,B} {6,B} {13,S} +6 C u0 p0 c0 {3,B} {5,B} {14,S} +7 *4 C u0 p0 c0 {1,S} {10,D} {16,S} +8 C u0 p0 c0 {9,D} {10,S} {17,S} +9 C u0 p0 c0 {8,D} {18,S} {19,S} +10 *1 C u1 p0 c0 {7,D} {8,S} +11 *3 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} + +C10H9-6 +multiplicity 2 +1 *4 C u0 p0 c0 {2,B} {3,S} {10,B} +2 C u0 p0 c0 {1,B} {4,B} {14,S} +3 *5 C u0 p0 c0 {1,S} {5,D} {15,S} +4 C u0 p0 c0 {2,B} {6,B} {13,S} +5 *2 C u0 p0 c0 {3,D} {7,S} {11,S} +6 C u0 p0 c0 {4,B} {8,B} {12,S} +7 C u0 p0 c0 {5,S} {9,D} {16,S} +8 C u0 p0 c0 {6,B} {10,B} {17,S} +9 C u0 p0 c0 {7,D} {18,S} {19,S} +10 *1 C u1 p0 c0 {1,B} {8,B} +11 *3 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} + +C10H9-7 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {11,S} +3 C u0 p0 c0 {1,B} {6,B} {15,S} +4 C u0 p0 c0 {2,B} {5,B} {12,S} +5 C u0 p0 c0 {4,B} {6,B} {13,S} +6 C u0 p0 c0 {3,B} {5,B} {14,S} +7 C u0 p0 c0 {1,S} {10,D} {16,S} +8 *2 C u0 p0 c0 {9,D} {10,S} {17,S} +9 C u0 p0 c0 {8,D} {18,S} {19,S} +10 *1 C u1 p0 c0 {7,D} {8,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 *3 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} + +C10H9-8 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {5,B} {11,S} +3 C u0 p0 c0 {1,B} {7,B} {15,S} +4 C u0 p0 c0 {1,S} {8,D} {16,S} +5 C u0 p0 c0 {2,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {3,B} {6,B} {14,S} +8 *2 C u0 p0 c0 {4,D} {10,S} {17,S} +9 C u0 p0 c0 {10,D} {18,S} {19,S} +10 *1 C u1 p0 c0 {8,S} {9,D} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 *3 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} + +C10H9-9 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *2 C u0 p0 c0 {1,S} {10,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {9,S} +5 C u0 p0 c0 {3,B} {7,B} {16,S} +6 C u0 p0 c0 {4,B} {8,B} {15,S} +7 C u0 p0 c0 {5,B} {8,B} {17,S} +8 C u0 p0 c0 {6,B} {7,B} {18,S} +9 C u0 p0 c0 {4,S} {10,D} {19,S} +10 *1 C u1 p0 c0 {2,S} {9,D} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 *3 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} + +C10H9-10 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,B} {5,B} +3 C u0 p0 c0 {2,B} {6,B} {7,S} +4 *1 C u1 p0 c0 {1,S} {8,S} {13,S} +5 C u0 p0 c0 {2,B} {9,B} {16,S} +6 C u0 p0 c0 {3,B} {10,B} {15,S} +7 C u0 p0 c0 {3,S} {8,D} {19,S} +8 *2 C u0 p0 c0 {4,S} {7,D} {14,S} +9 C u0 p0 c0 {5,B} {10,B} {17,S} +10 C u0 p0 c0 {6,B} {9,B} {18,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 *3 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {7,S} + +C10H9-11 +multiplicity 2 +1 *4 C u0 p0 c0 {2,B} {3,B} {10,S} +2 *2 C u0 p0 c0 {1,B} {4,B} {11,S} +3 C u0 p0 c0 {1,B} {6,B} {15,S} +4 C u0 p0 c0 {2,B} {5,B} {12,S} +5 C u0 p0 c0 {4,B} {6,B} {13,S} +6 C u0 p0 c0 {3,B} {5,B} {14,S} +7 C u0 p0 c0 {8,S} {9,D} {16,S} +8 C u0 p0 c0 {7,S} {10,D} {17,S} +9 C u0 p0 c0 {7,D} {18,S} {19,S} +10 *1 C u1 p0 c0 {1,S} {8,D} +11 *3 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} + +C10H9-12 +multiplicity 2 +1 *4 C u0 p0 c0 {2,B} {3,S} {10,B} +2 C u0 p0 c0 {1,B} {4,B} {14,S} +3 *2 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {3,D} {7,S} {16,S} +6 C u0 p0 c0 {4,B} {8,B} {12,S} +7 C u0 p0 c0 {5,S} {9,D} {15,S} +8 C u0 p0 c0 {6,B} {10,B} {17,S} +9 C u0 p0 c0 {7,D} {18,S} {19,S} +10 *1 C u1 p0 c0 {1,B} {8,B} +11 *3 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} + +C10H9-13 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {10,S} +2 C u0 p0 c0 {1,B} {4,B} {11,S} +3 C u0 p0 c0 {1,B} {6,B} {15,S} +4 C u0 p0 c0 {2,B} {5,B} {12,S} +5 C u0 p0 c0 {4,B} {6,B} {13,S} +6 C u0 p0 c0 {3,B} {5,B} {14,S} +7 *5 C u0 p0 c0 {8,S} {9,D} {16,S} +8 *4 C u0 p0 c0 {7,S} {10,D} {17,S} +9 *2 C u0 p0 c0 {7,D} {18,S} {19,S} +10 *1 C u1 p0 c0 {1,S} {8,D} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 *3 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} + +C10H9-14 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {5,B} {11,S} +3 C u0 p0 c0 {1,B} {7,B} {15,S} +4 *2 C u0 p0 c0 {1,S} {8,D} {17,S} +5 C u0 p0 c0 {2,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {3,B} {6,B} {14,S} +8 *5 C u0 p0 c0 {4,D} {9,S} {16,S} +9 *4 C u0 p0 c0 {8,S} {10,D} {18,S} +10 *1 C u1 p0 c0 {9,D} {19,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {8,S} +17 *3 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} + +C10H9-15 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {5,B} {11,S} +3 C u0 p0 c0 {1,B} {7,B} {15,S} +4 C u0 p0 c0 {1,S} {8,D} {16,S} +5 C u0 p0 c0 {2,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {3,B} {6,B} {14,S} +8 C u0 p0 c0 {4,D} {9,S} {17,S} +9 *2 C u0 p0 c0 {8,S} {10,D} {18,S} +10 *1 C u1 p0 c0 {9,D} {19,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {8,S} +18 *3 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} + +C10H9-16 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {5,B} {11,S} +3 C u0 p0 c0 {1,B} {7,B} {15,S} +4 C u0 p0 c0 {1,S} {8,D} {16,S} +5 C u0 p0 c0 {2,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {3,B} {6,B} {14,S} +8 C u0 p0 c0 {4,D} {10,S} {17,S} +9 *2 C u0 p0 c0 {10,D} {18,S} {19,S} +10 *1 C u1 p0 c0 {8,S} {9,D} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {8,S} +18 *3 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} + +C10H9-17 +multiplicity 2 +1 *4 C u0 p0 c0 {2,B} {3,S} {10,B} +2 C u0 p0 c0 {1,B} {4,B} {13,S} +3 *6 C u0 p0 c0 {1,S} {5,D} {14,S} +4 C u0 p0 c0 {2,B} {6,B} {12,S} +5 *5 C u0 p0 c0 {3,D} {7,S} {15,S} +6 C u0 p0 c0 {4,B} {8,B} {11,S} +7 *2 C u0 p0 c0 {5,S} {9,D} {16,S} +8 C u0 p0 c0 {6,B} {10,B} {17,S} +9 C u0 p0 c0 {7,D} {18,S} {19,S} +10 *1 C u1 p0 c0 {1,B} {8,B} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 *3 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} + +C10H9-18 +multiplicity 2 +1 *5 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {5,B} {13,S} +3 *2 C u0 p0 c0 {1,B} {7,B} {15,S} +4 *6 C u0 p0 c0 {1,S} {8,D} {14,S} +5 C u0 p0 c0 {2,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {11,S} +7 C u0 p0 c0 {3,B} {6,B} {16,S} +8 *4 C u0 p0 c0 {4,D} {10,S} {17,S} +9 C u0 p0 c0 {10,D} {18,S} {19,S} +10 *1 C u1 p0 c0 {8,S} {9,D} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 *3 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} + diff --git a/input/kinetics/families/intra_H_migration/training/reactions.py b/input/kinetics/families/intra_H_migration/training/reactions.py index 0507e55af4..342ad16845 100644 --- a/input/kinetics/families/intra_H_migration/training/reactions.py +++ b/input/kinetics/families/intra_H_migration/training/reactions.py @@ -604,3 +604,122 @@ """, ) + + +entry( + index = 42, + label = "C10H9 <=> C10H9-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(264300, 's^-1'), n=1.839, Ea=(33.509, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2017_Mebel_C6H5_C4H4_highP""", + longDesc = +u""" +Taken from entry: W1 <=> W4 +""", +) + +entry( + index = 43, + label = "C10H9-3 <=> C10H9-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(120000, 's^-1'), n=2.099, Ea=(35.296, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2017_Mebel_C6H5_C4H4_highP""", + longDesc = +u""" +Taken from entry: W1 <=> W16 +""", +) + +entry( + index = 44, + label = "C10H9-5 <=> C10H9-6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.62e+09, 's^-1'), n=1.05, Ea=(31.179, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2017_Mebel_C6H5_C4H4_highP""", + longDesc = +u""" +Taken from entry: W3 <=> W7 +""", +) + +entry( + index = 45, + label = "C10H9-7 <=> C10H9-8", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.806e+09, 's^-1'), n=1.172, Ea=(51.258, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2017_Mebel_C6H5_C4H4_highP""", + longDesc = +u""" +Taken from entry: W3 <=> W20 +""", +) + +entry( + index = 46, + label = "C10H9-9 <=> C10H9-10", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.346e+08, 's^-1'), n=1.296, Ea=(39.967, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2017_Mebel_C6H5_C4H4_highP""", + longDesc = +u""" +Taken from entry: W5 <=> W6 +""", +) + +entry( + index = 47, + label = "C10H9-11 <=> C10H9-12", + degeneracy = 1.0, + kinetics = Arrhenius(A=(65110, 's^-1'), n=2.209, Ea=(29.053, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2017_Mebel_C6H5_C4H4_highP""", + longDesc = +u""" +Taken from entry: W9 <=> W7 +""", +) + +entry( + index = 48, + label = "C10H9-13 <=> C10H9-14", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.048e+09, 's^-1'), n=0.924, Ea=(30.972, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2017_Mebel_C6H5_C4H4_highP""", + longDesc = +u""" +Taken from entry: W9 <=> W10 +""", +) + +entry( + index = 49, + label = "C10H9-15 <=> C10H9-16", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.56e+08, 's^-1'), n=1.408, Ea=(41.295, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2017_Mebel_C6H5_C4H4_highP""", + longDesc = +u""" +Taken from entry: W10 <=> W20 +""", +) + +entry( + index = 50, + label = "C10H9-17 <=> C10H9-18", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.658e+09, 's^-1'), n=0.699, Ea=(7.063, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2017_Mebel_C6H5_C4H4_highP""", + longDesc = +u""" +Taken from entry: W7 <=> W20 +""", +) + From 894692a45895ce6142e2fa645416ce0ee639d8f0 Mon Sep 17 00:00:00 2001 From: zjburas Date: Mon, 27 Nov 2017 20:54:37 -0500 Subject: [PATCH 036/203] Added non-R-add training reactions from Fulvene_H library. --- .../training/dictionary.txt | 32 +++++++++++++++++++ .../Intra_ene_reaction/training/reactions.py | 15 +++++++++ .../intra_H_migration/training/dictionary.txt | 32 +++++++++++++++++++ .../intra_H_migration/training/reactions.py | 15 +++++++++ 4 files changed, 94 insertions(+) diff --git a/input/kinetics/families/Intra_ene_reaction/training/dictionary.txt b/input/kinetics/families/Intra_ene_reaction/training/dictionary.txt index 8720ef6d9b..a5d906d7f2 100644 --- a/input/kinetics/families/Intra_ene_reaction/training/dictionary.txt +++ b/input/kinetics/families/Intra_ene_reaction/training/dictionary.txt @@ -232,3 +232,35 @@ C6H8-4 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} +C6H7 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *5 C u0 p0 c0 {1,S} {4,D} {8,S} +3 *2 C u0 p0 c0 {1,S} {5,D} {9,S} +4 *4 C u0 p0 c0 {2,D} {5,S} {10,S} +5 *3 C u0 p0 c0 {3,D} {4,S} {11,S} +6 C u1 p0 c0 {1,S} {12,S} {13,S} +7 *6 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} + +C6H7-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 *5 C u0 p0 c0 {1,S} {5,D} {9,S} +4 *3 C u0 p0 c0 {2,D} {5,S} {10,S} +5 *4 C u0 p0 c0 {3,D} {4,S} {11,S} +6 C u1 p0 c0 {2,S} {12,S} {13,S} +7 *6 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} + diff --git a/input/kinetics/families/Intra_ene_reaction/training/reactions.py b/input/kinetics/families/Intra_ene_reaction/training/reactions.py index 5bf9692b32..795b5563e2 100644 --- a/input/kinetics/families/Intra_ene_reaction/training/reactions.py +++ b/input/kinetics/families/Intra_ene_reaction/training/reactions.py @@ -108,3 +108,18 @@ """, ) + + +entry( + index = 8, + label = "C6H7 <=> C6H7-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.23e+07, 's^-1'), n=1.54, Ea=(13.4, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: Fulvene_H""", + longDesc = +u""" +Taken from entry: C5H5CH2-1 <=> C5H5CH2-2 +""", +) + diff --git a/input/kinetics/families/intra_H_migration/training/dictionary.txt b/input/kinetics/families/intra_H_migration/training/dictionary.txt index bb1e058948..50bf89f661 100644 --- a/input/kinetics/families/intra_H_migration/training/dictionary.txt +++ b/input/kinetics/families/intra_H_migration/training/dictionary.txt @@ -1990,3 +1990,35 @@ multiplicity 2 18 H u0 p0 c0 {9,S} 19 H u0 p0 c0 {9,S} +C6H7-9 +multiplicity 2 +1 *2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {5,S} {6,D} +3 *1 C u1 p0 c0 {1,S} {2,S} {9,S} +4 C u0 p0 c0 {1,S} {5,D} {10,S} +5 C u0 p0 c0 {2,S} {4,D} {11,S} +6 C u0 p0 c0 {2,D} {12,S} {13,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} + +C6H7-10 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {6,D} +3 *1 C u1 p0 c0 {1,S} {5,S} {9,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {3,S} {4,D} {10,S} +6 C u0 p0 c0 {2,D} {12,S} {13,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} + diff --git a/input/kinetics/families/intra_H_migration/training/reactions.py b/input/kinetics/families/intra_H_migration/training/reactions.py index 342ad16845..e5311a91b9 100644 --- a/input/kinetics/families/intra_H_migration/training/reactions.py +++ b/input/kinetics/families/intra_H_migration/training/reactions.py @@ -723,3 +723,18 @@ """, ) + + +entry( + index = 51, + label = "C6H7-9 <=> C6H7-10", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9220, 's^-1'), n=2.81, Ea=(30.2, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: Fulvene_H""", + longDesc = +u""" +Taken from entry: C5H5CH2-3 <=> C5H5CH2-2 +""", +) + From 78bb0c88592d9642e915c12c6c804ab37db0967c Mon Sep 17 00:00:00 2001 From: zjburas Date: Mon, 27 Nov 2017 20:58:57 -0500 Subject: [PATCH 037/203] Added non-R-add training reactions from naphthalene_H library. --- .../training/dictionary.txt | 88 +++++++++++++++++++ .../Intra_ene_reaction/training/reactions.py | 28 ++++++ 2 files changed, 116 insertions(+) diff --git a/input/kinetics/families/Intra_ene_reaction/training/dictionary.txt b/input/kinetics/families/Intra_ene_reaction/training/dictionary.txt index a5d906d7f2..a4a0fe2c3e 100644 --- a/input/kinetics/families/Intra_ene_reaction/training/dictionary.txt +++ b/input/kinetics/families/Intra_ene_reaction/training/dictionary.txt @@ -264,3 +264,91 @@ multiplicity 2 12 H u0 p0 c0 {6,S} 13 H u0 p0 c0 {6,S} +C10H9 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,D} {6,S} +3 *5 C u0 p0 c0 {1,S} {7,D} {12,S} +4 *2 C u0 p0 c0 {1,S} {8,D} {13,S} +5 C u0 p0 c0 {2,D} {9,S} {14,S} +6 C u1 p0 c0 {2,S} {10,S} {15,S} +7 *4 C u0 p0 c0 {3,D} {8,S} {16,S} +8 *3 C u0 p0 c0 {4,D} {7,S} {17,S} +9 C u0 p0 c0 {5,S} {10,D} {18,S} +10 C u0 p0 c0 {6,S} {9,D} {19,S} +11 *6 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} + +C10H9-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {5,D} +3 C u0 p0 c0 {2,S} {6,D} {7,S} +4 *5 C u0 p0 c0 {1,S} {8,D} {13,S} +5 *3 C u0 p0 c0 {2,D} {8,S} {14,S} +6 C u0 p0 c0 {3,D} {9,S} {15,S} +7 C u1 p0 c0 {3,S} {10,S} {16,S} +8 *4 C u0 p0 c0 {4,D} {5,S} {17,S} +9 C u0 p0 c0 {6,S} {10,D} {18,S} +10 C u0 p0 c0 {7,S} {9,D} {19,S} +11 *6 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} + +C10H9-3 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {3,S} {5,D} +3 C u0 p0 c0 {2,S} {6,D} {7,S} +4 *2 C u0 p0 c0 {1,S} {8,D} {13,S} +5 *4 C u0 p0 c0 {2,D} {8,S} {14,S} +6 C u0 p0 c0 {3,D} {9,S} {15,S} +7 C u1 p0 c0 {3,S} {10,S} {16,S} +8 *3 C u0 p0 c0 {4,D} {5,S} {17,S} +9 C u0 p0 c0 {6,S} {10,D} {18,S} +10 C u0 p0 c0 {7,S} {9,D} {19,S} +11 *6 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} + +C10H9-4 +multiplicity 2 +1 *1 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +2 *3 C u0 p0 c0 {3,S} {4,D} {6,S} +3 C u0 p0 c0 {2,S} {7,D} {8,S} +4 *2 C u0 p0 c0 {1,S} {2,D} {13,S} +5 *5 C u0 p0 c0 {1,S} {6,D} {14,S} +6 *4 C u0 p0 c0 {2,S} {5,D} {15,S} +7 C u0 p0 c0 {3,D} {9,S} {16,S} +8 C u1 p0 c0 {3,S} {10,S} {17,S} +9 C u0 p0 c0 {7,S} {10,D} {18,S} +10 C u0 p0 c0 {8,S} {9,D} {19,S} +11 *6 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} + diff --git a/input/kinetics/families/Intra_ene_reaction/training/reactions.py b/input/kinetics/families/Intra_ene_reaction/training/reactions.py index 795b5563e2..b1dda10a82 100644 --- a/input/kinetics/families/Intra_ene_reaction/training/reactions.py +++ b/input/kinetics/families/Intra_ene_reaction/training/reactions.py @@ -123,3 +123,31 @@ """, ) + + +entry( + index = 9, + label = "C10H9 <=> C10H9-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.46e+08, 's^-1'), n=1.46, Ea=(16.7, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: naphthalene_H""", + longDesc = +u""" +Taken from entry: adducta <=> adductb +""", +) + +entry( + index = 10, + label = "C10H9-3 <=> C10H9-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.46e+06, 's^-1'), n=2.01, Ea=(27.5, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: naphthalene_H""", + longDesc = +u""" +Taken from entry: adductb <=> adductc +""", +) + From c7d74b22115fd8f253c24b4949826ce87b99eab0 Mon Sep 17 00:00:00 2001 From: zjburas Date: Mon, 27 Nov 2017 21:40:32 -0500 Subject: [PATCH 038/203] Added non-R-add training reactions from C10H11 library. --- .../training/dictionary.txt | 144 ++++++++++++++++++ .../Intra_ene_reaction/training/reactions.py | 41 +++++ .../intra_H_migration/training/dictionary.txt | 144 ++++++++++++++++++ .../intra_H_migration/training/reactions.py | 41 +++++ 4 files changed, 370 insertions(+) diff --git a/input/kinetics/families/Intra_ene_reaction/training/dictionary.txt b/input/kinetics/families/Intra_ene_reaction/training/dictionary.txt index a4a0fe2c3e..8b62952320 100644 --- a/input/kinetics/families/Intra_ene_reaction/training/dictionary.txt +++ b/input/kinetics/families/Intra_ene_reaction/training/dictionary.txt @@ -352,3 +352,147 @@ multiplicity 2 18 H u0 p0 c0 {9,S} 19 H u0 p0 c0 {10,S} +C10H11 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 C u1 p0 c0 {1,S} {8,S} {15,S} +5 *5 C u0 p0 c0 {2,S} {9,D} {16,S} +6 *2 C u0 p0 c0 {2,S} {10,D} {17,S} +7 C u0 p0 c0 {3,S} {8,D} {18,S} +8 C u0 p0 c0 {4,S} {7,D} {19,S} +9 *4 C u0 p0 c0 {5,D} {10,S} {20,S} +10 *3 C u0 p0 c0 {6,D} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 *6 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +3 *1 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} +4 *2 C u0 p0 c0 {1,S} {3,S} {8,D} +5 C u1 p0 c0 {1,S} {9,S} {16,S} +6 C u0 p0 c0 {2,S} {9,D} {17,S} +7 *5 C u0 p0 c0 {3,S} {10,D} {18,S} +8 *3 C u0 p0 c0 {4,D} {10,S} {19,S} +9 C u0 p0 c0 {5,S} {6,D} {20,S} +10 *4 C u0 p0 c0 {7,D} {8,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 *6 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-3 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *5 C u0 p0 c0 {1,S} {5,D} {12,S} +3 *2 C u0 p0 c0 {1,S} {6,D} {13,S} +4 C u1 p0 c0 {1,S} {7,S} {14,S} +5 *4 C u0 p0 c0 {2,D} {6,S} {15,S} +6 *3 C u0 p0 c0 {3,D} {5,S} {16,S} +7 C u0 p0 c0 {4,S} {8,D} {17,S} +8 C u0 p0 c0 {7,D} {9,S} {18,S} +9 C u0 p0 c0 {8,S} {10,D} {19,S} +10 C u0 p0 c0 {9,D} {20,S} {21,S} +11 *6 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} + +C10H11-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *2 C u0 p0 c0 {1,S} {4,D} {5,S} +3 *5 C u0 p0 c0 {1,S} {6,D} {13,S} +4 *3 C u0 p0 c0 {2,D} {6,S} {14,S} +5 C u1 p0 c0 {2,S} {7,S} {15,S} +6 *4 C u0 p0 c0 {3,D} {4,S} {16,S} +7 C u0 p0 c0 {5,S} {8,D} {17,S} +8 C u0 p0 c0 {7,D} {9,S} {18,S} +9 C u0 p0 c0 {8,S} {10,D} {19,S} +10 C u0 p0 c0 {9,D} {20,S} {21,S} +11 *6 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} + +C10H11-5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +3 *1 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} +4 *5 C u0 p0 c0 {1,S} {3,S} {8,D} +5 C u1 p0 c0 {1,S} {9,S} {16,S} +6 C u0 p0 c0 {2,S} {9,D} {17,S} +7 *2 C u0 p0 c0 {3,S} {10,D} {18,S} +8 *4 C u0 p0 c0 {4,D} {10,S} {19,S} +9 C u0 p0 c0 {5,S} {6,D} {20,S} +10 *3 C u0 p0 c0 {7,D} {8,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 *6 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-6 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {6,S} {11,S} +2 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +3 *1 C u0 p0 c0 {5,S} {8,S} {14,S} {15,S} +4 *3 C u0 p0 c0 {1,S} {5,D} {9,S} +5 *2 C u0 p0 c0 {3,S} {4,D} {16,S} +6 C u1 p0 c0 {1,S} {10,S} {17,S} +7 C u0 p0 c0 {2,S} {10,D} {18,S} +8 *5 C u0 p0 c0 {3,S} {9,D} {19,S} +9 *4 C u0 p0 c0 {4,S} {8,D} {20,S} +10 C u0 p0 c0 {6,S} {7,D} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 *6 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + diff --git a/input/kinetics/families/Intra_ene_reaction/training/reactions.py b/input/kinetics/families/Intra_ene_reaction/training/reactions.py index b1dda10a82..b5bb391cab 100644 --- a/input/kinetics/families/Intra_ene_reaction/training/reactions.py +++ b/input/kinetics/families/Intra_ene_reaction/training/reactions.py @@ -151,3 +151,44 @@ """, ) + + +entry( + index = 11, + label = "C10H11 <=> C10H11-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.12e+08, 's^-1'), n=1.64, Ea=(22.7, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: C10H11""", + longDesc = +u""" +Taken from entry: adductd <=> pdt15 +""", +) + +entry( + index = 12, + label = "C10H11-3 <=> C10H11-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.28e+08, 's^-1'), n=1.55, Ea=(18.4, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: C10H11""", + longDesc = +u""" +Taken from entry: pdt14 <=> pdt16 +""", +) + +entry( + index = 13, + label = "C10H11-5 <=> C10H11-6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.18e+08, 's^-1'), n=1.8, Ea=(21.8, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: C10H11""", + longDesc = +u""" +Taken from entry: pdt15 <=> pdt39 +""", +) + diff --git a/input/kinetics/families/intra_H_migration/training/dictionary.txt b/input/kinetics/families/intra_H_migration/training/dictionary.txt index 50bf89f661..1a929480ec 100644 --- a/input/kinetics/families/intra_H_migration/training/dictionary.txt +++ b/input/kinetics/families/intra_H_migration/training/dictionary.txt @@ -2022,3 +2022,147 @@ multiplicity 2 12 H u0 p0 c0 {6,S} 13 H u0 p0 c0 {6,S} +C10H11-19 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {7,D} {8,S} +5 C u0 p0 c0 {1,S} {10,D} {17,S} +6 *1 C u1 p0 c0 {2,S} {9,S} {16,S} +7 C u0 p0 c0 {4,D} {10,S} {19,S} +8 C u0 p0 c0 {4,S} {9,D} {18,S} +9 C u0 p0 c0 {6,S} {8,D} {21,S} +10 C u0 p0 c0 {5,D} {7,S} {20,S} +11 H u0 p0 c0 {1,S} +12 *3 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {9,S} + +C10H11-20 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {6,S} {11,S} +2 *2 C u0 p0 c0 {4,S} {7,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {5,S} +5 C u0 p0 c0 {4,S} {8,S} {9,D} +6 C u0 p0 c0 {1,S} {10,D} {17,S} +7 C u0 p0 c0 {2,S} {8,D} {18,S} +8 C u0 p0 c0 {5,S} {7,D} {19,S} +9 C u0 p0 c0 {5,D} {10,S} {20,S} +10 C u0 p0 c0 {6,D} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 *3 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-21 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {4,S} {5,D} +3 *1 C u1 p0 c0 {1,S} {6,S} {13,S} +4 C u0 p0 c0 {2,S} {6,D} {14,S} +5 C u0 p0 c0 {2,D} {7,S} {15,S} +6 C u0 p0 c0 {3,S} {4,D} {16,S} +7 C u0 p0 c0 {5,S} {8,D} {17,S} +8 C u0 p0 c0 {7,D} {9,S} {18,S} +9 C u0 p0 c0 {8,S} {10,D} {19,S} +10 C u0 p0 c0 {9,D} {20,S} {21,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} + +C10H11-22 +multiplicity 2 +1 *2 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +2 C u0 p0 c0 {3,S} {5,S} {6,D} +3 *1 C u1 p0 c0 {1,S} {2,S} {13,S} +4 C u0 p0 c0 {1,S} {5,D} {14,S} +5 C u0 p0 c0 {2,S} {4,D} {15,S} +6 C u0 p0 c0 {2,D} {7,S} {16,S} +7 C u0 p0 c0 {6,S} {8,D} {17,S} +8 C u0 p0 c0 {7,D} {9,S} {18,S} +9 C u0 p0 c0 {8,S} {10,D} {19,S} +10 C u0 p0 c0 {9,D} {20,S} {21,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} + +C10H11-23 +multiplicity 2 +1 *2 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +2 *9 C u0 p0 c0 {3,D} {5,S} {6,S} +3 *5 C u0 p0 c0 {1,S} {2,D} {13,S} +4 C u0 p0 c0 {1,S} {5,D} {14,S} +5 C u0 p0 c0 {2,S} {4,D} {15,S} +6 *8 C u0 p0 c0 {2,S} {7,D} {16,S} +7 *7 C u0 p0 c0 {6,D} {8,S} {17,S} +8 *6 C u0 p0 c0 {7,S} {9,D} {18,S} +9 *4 C u0 p0 c0 {8,D} {10,S} {19,S} +10 *1 C u1 p0 c0 {9,S} {20,S} {21,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} + +C10H11-24 +multiplicity 2 +1 *2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +2 *6 C u0 p0 c0 {4,D} {5,S} {6,S} +3 *5 C u0 p0 c0 {1,S} {7,D} {14,S} +4 *4 C u0 p0 c0 {2,D} {8,S} {16,S} +5 C u0 p0 c0 {2,S} {9,D} {18,S} +6 *7 C u0 p0 c0 {2,S} {10,D} {19,S} +7 *9 C u0 p0 c0 {3,D} {10,S} {21,S} +8 *1 C u1 p0 c0 {4,S} {9,S} {15,S} +9 C u0 p0 c0 {5,D} {8,S} {17,S} +10 *8 C u0 p0 c0 {6,D} {7,S} {20,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {7,S} + diff --git a/input/kinetics/families/intra_H_migration/training/reactions.py b/input/kinetics/families/intra_H_migration/training/reactions.py index e5311a91b9..c8d23c0e14 100644 --- a/input/kinetics/families/intra_H_migration/training/reactions.py +++ b/input/kinetics/families/intra_H_migration/training/reactions.py @@ -738,3 +738,44 @@ """, ) + + +entry( + index = 52, + label = "C10H11-19 <=> C10H11-20", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.07e+06, 's^-1'), n=2, Ea=(26.1, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: C10H11""", + longDesc = +u""" +Taken from entry: pdt21 <=> pdt27 +""", +) + +entry( + index = 53, + label = "C10H11-21 <=> C10H11-22", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.18e+07, 's^-1'), n=1.8, Ea=(15.8, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: C10H11""", + longDesc = +u""" +Taken from entry: pdt16 <=> pdt33 +""", +) + +entry( + index = 54, + label = "C10H11-23 <=> C10H11-24", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.27e+06, 's^-1'), n=1.5, Ea=(33.7, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: C10H11""", + longDesc = +u""" +Taken from entry: pdt33 <=> pdt20 +""", +) + From 1258da0692787ebe2e3fd73d5e9923b32f945e12 Mon Sep 17 00:00:00 2001 From: zjburas Date: Mon, 27 Nov 2017 22:22:46 -0500 Subject: [PATCH 039/203] Added non-R-add training reactions from 2016_Mebel_C9H9_highP library. --- .../intra_H_migration/training/dictionary.txt | 504 ++++++++++++++++++ .../intra_H_migration/training/reactions.py | 158 ++++++ 2 files changed, 662 insertions(+) diff --git a/input/kinetics/families/intra_H_migration/training/dictionary.txt b/input/kinetics/families/intra_H_migration/training/dictionary.txt index 1a929480ec..7b710c794d 100644 --- a/input/kinetics/families/intra_H_migration/training/dictionary.txt +++ b/input/kinetics/families/intra_H_migration/training/dictionary.txt @@ -2166,3 +2166,507 @@ multiplicity 2 20 H u0 p0 c0 {10,S} 21 H u0 p0 c0 {7,S} +C9H9 +multiplicity 2 +1 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {3,B} {4,B} {8,S} +3 C u0 p0 c0 {2,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {15,S} +7 C u0 p0 c0 {4,B} {6,B} {17,S} +8 *2 C u0 p0 c0 {2,S} {9,D} {18,S} +9 *1 C u1 p0 c0 {1,S} {8,D} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 *3 H u0 p0 c0 {8,S} + +C9H9-2 +multiplicity 2 +1 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {3,B} {4,B} {9,S} +3 C u0 p0 c0 {2,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {15,S} +7 C u0 p0 c0 {4,B} {6,B} {17,S} +8 *2 C u0 p0 c0 {1,S} {9,D} {18,S} +9 *1 C u1 p0 c0 {2,S} {8,D} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 *3 H u0 p0 c0 {8,S} + +C9H9-3 +multiplicity 2 +1 *2 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {3,B} {4,B} {8,S} +3 C u0 p0 c0 {2,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {15,S} +7 C u0 p0 c0 {4,B} {6,B} {17,S} +8 C u0 p0 c0 {2,S} {9,D} {18,S} +9 *1 C u1 p0 c0 {1,S} {8,D} +10 *3 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} + +C9H9-4 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {5,B} {11,S} +3 C u0 p0 c0 {1,B} {7,B} {14,S} +4 C u0 p0 c0 {1,S} {8,D} {16,S} +5 C u0 p0 c0 {2,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {3,B} {6,B} {15,S} +8 *2 C u0 p0 c0 {4,D} {9,S} {10,S} +9 *1 C u1 p0 c0 {8,S} {17,S} {18,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} + +C9H9-5 +multiplicity 2 +1 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {3,S} {4,B} {5,B} +3 *4 C u0 p0 c0 {1,S} {2,S} {9,D} +4 *2 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {2,B} {8,B} {16,S} +6 C u0 p0 c0 {4,B} {7,B} {14,S} +7 C u0 p0 c0 {6,B} {8,B} {15,S} +8 C u0 p0 c0 {5,B} {7,B} {17,S} +9 *1 C u1 p0 c0 {3,D} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 *3 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} + +C9H9-6 +multiplicity 2 +1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {3,S} {8,D} +3 *4 C u0 p0 c0 {2,S} {4,B} {9,B} +4 C u0 p0 c0 {3,B} {5,B} {14,S} +5 C u0 p0 c0 {4,B} {6,B} {15,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {6,B} {9,B} {16,S} +8 *2 C u0 p0 c0 {2,D} {17,S} {18,S} +9 *1 C u1 p0 c0 {3,B} {7,B} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 *3 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} + +C9H9-7 +multiplicity 2 +1 *2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {3,S} {4,B} {5,B} +3 *4 C u0 p0 c0 {1,S} {2,S} {9,D} +4 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {2,B} {8,B} {16,S} +6 C u0 p0 c0 {4,B} {7,B} {14,S} +7 C u0 p0 c0 {6,B} {8,B} {15,S} +8 C u0 p0 c0 {5,B} {7,B} {17,S} +9 *1 C u1 p0 c0 {3,D} {18,S} +10 *3 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} + +C9H9-8 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,B} {4,B} +2 *4 C u0 p0 c0 {1,S} {8,S} {9,D} +3 C u0 p0 c0 {1,B} {5,B} {10,S} +4 C u0 p0 c0 {1,B} {7,B} {13,S} +5 C u0 p0 c0 {3,B} {6,B} {11,S} +6 C u0 p0 c0 {5,B} {7,B} {12,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} +8 *1 C u1 p0 c0 {2,S} {16,S} {17,S} +9 *2 C u0 p0 c0 {2,D} {15,S} {18,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} +15 *3 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} + +C9H9-9 +multiplicity 2 +1 *2 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {3,B} {4,B} {9,S} +3 C u0 p0 c0 {2,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {15,S} +7 C u0 p0 c0 {4,B} {6,B} {17,S} +8 *4 C u0 p0 c0 {1,S} {9,D} {18,S} +9 *1 C u1 p0 c0 {2,S} {8,D} +10 *3 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} + +C9H9-10 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {5,B} {11,S} +3 C u0 p0 c0 {1,B} {7,B} {14,S} +4 *2 C u0 p0 c0 {1,S} {8,D} {10,S} +5 C u0 p0 c0 {2,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {3,B} {6,B} {15,S} +8 *4 C u0 p0 c0 {4,D} {9,S} {16,S} +9 *1 C u1 p0 c0 {8,S} {17,S} {18,S} +10 *3 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} + +C9H9-11 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,B} {4,B} +2 *4 C u0 p0 c0 {1,S} {8,D} {9,S} +3 *2 C u0 p0 c0 {1,B} {5,B} {10,S} +4 C u0 p0 c0 {1,B} {7,B} {14,S} +5 C u0 p0 c0 {3,B} {6,B} {11,S} +6 C u0 p0 c0 {5,B} {7,B} {12,S} +7 C u0 p0 c0 {4,B} {6,B} {13,S} +8 C u0 p0 c0 {2,D} {15,S} {16,S} +9 *1 C u1 p0 c0 {2,S} {17,S} {18,S} +10 *3 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} + +C9H9-12 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {3,S} {8,D} +3 *4 C u0 p0 c0 {2,S} {4,B} {9,B} +4 C u0 p0 c0 {3,B} {5,B} {15,S} +5 C u0 p0 c0 {4,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {6,B} {9,B} {16,S} +8 C u0 p0 c0 {2,D} {17,S} {18,S} +9 *1 C u1 p0 c0 {3,B} {7,B} +10 *3 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} + +C9H9-13 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,B} {4,B} +2 *1 C u1 p0 c0 {1,S} {8,S} {10,S} +3 C u0 p0 c0 {1,B} {5,B} {12,S} +4 C u0 p0 c0 {1,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 *4 C u0 p0 c0 {2,S} {9,D} {11,S} +9 *2 C u0 p0 c0 {8,D} {17,S} {18,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 *3 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} + +C9H9-14 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {7,B} {17,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {15,S} +7 C u0 p0 c0 {4,B} {6,B} {16,S} +8 *4 C u0 p0 c0 {1,S} {9,D} {12,S} +9 *1 C u1 p0 c0 {8,D} {18,S} +10 H u0 p0 c0 {1,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {9,S} + +C9H9-15 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,B} {4,B} +2 *1 C u1 p0 c0 {1,S} {8,S} {10,S} +3 C u0 p0 c0 {1,B} {5,B} {12,S} +4 C u0 p0 c0 {1,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 *2 C u0 p0 c0 {2,S} {9,D} {11,S} +9 C u0 p0 c0 {8,D} {17,S} {18,S} +10 H u0 p0 c0 {2,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} + +C9H9-16 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 C u0 p0 c0 {9,D} {17,S} {18,S} +9 *1 C u1 p0 c0 {1,S} {8,D} +10 H u0 p0 c0 {1,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} + +C9H9-17 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {3,B} {4,B} +2 *1 C u1 p0 c0 {1,S} {8,S} {10,S} +3 *2 C u0 p0 c0 {1,B} {5,B} {12,S} +4 C u0 p0 c0 {1,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 C u0 p0 c0 {2,S} {9,D} {11,S} +9 C u0 p0 c0 {8,D} {17,S} {18,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {8,S} +12 *3 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} + +C9H9-18 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *4 C u0 p0 c0 {1,S} {4,B} {9,B} +3 C u0 p0 c0 {1,S} {8,D} {12,S} +4 C u0 p0 c0 {2,B} {5,B} {15,S} +5 C u0 p0 c0 {4,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {6,B} {9,B} {16,S} +8 C u0 p0 c0 {3,D} {17,S} {18,S} +9 *1 C u1 p0 c0 {2,B} {7,B} +10 H u0 p0 c0 {1,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} + +C9H9-19 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +2 *5 C u0 p0 c0 {1,S} {3,B} {4,B} +3 *2 C u0 p0 c0 {2,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {3,B} {7,B} {14,S} +6 C u0 p0 c0 {4,B} {7,B} {15,S} +7 C u0 p0 c0 {5,B} {6,B} {16,S} +8 C u0 p0 c0 {9,D} {17,S} {18,S} +9 *1 C u1 p0 c0 {1,S} {8,D} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 *3 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} + +C9H9-20 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *4 C u0 p0 c0 {1,S} {4,B} {9,B} +3 *2 C u0 p0 c0 {1,S} {8,D} {12,S} +4 C u0 p0 c0 {2,B} {5,B} {13,S} +5 C u0 p0 c0 {4,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {15,S} +7 C u0 p0 c0 {6,B} {9,B} {16,S} +8 C u0 p0 c0 {3,D} {17,S} {18,S} +9 *1 C u1 p0 c0 {2,B} {7,B} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 *3 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} + +C9H9-21 +multiplicity 2 +1 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {3,B} {7,B} {14,S} +6 C u0 p0 c0 {4,B} {7,B} {15,S} +7 C u0 p0 c0 {5,B} {6,B} {16,S} +8 *2 C u0 p0 c0 {9,D} {17,S} {18,S} +9 *1 C u1 p0 c0 {1,S} {8,D} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 *3 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} + +C9H9-22 +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {3,B} {7,B} {14,S} +6 C u0 p0 c0 {4,B} {7,B} {15,S} +7 C u0 p0 c0 {5,B} {6,B} {16,S} +8 *2 C u0 p0 c0 {1,S} {9,D} {17,S} +9 *1 C u1 p0 c0 {8,D} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 *3 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} + +C9H9-23 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *4 C u0 p0 c0 {1,S} {4,B} {9,B} +3 *5 C u0 p0 c0 {1,S} {8,D} {12,S} +4 C u0 p0 c0 {2,B} {5,B} {15,S} +5 C u0 p0 c0 {4,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {6,B} {9,B} {16,S} +8 *2 C u0 p0 c0 {3,D} {17,S} {18,S} +9 *1 C u1 p0 c0 {2,B} {7,B} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 *3 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} + +C9H9-24 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} +2 *5 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {15,S} +4 *2 C u0 p0 c0 {2,B} {7,B} {17,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {4,B} {6,B} {16,S} +8 *4 C u0 p0 c0 {1,S} {9,D} {12,S} +9 *1 C u1 p0 c0 {8,D} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 *3 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {9,S} + diff --git a/input/kinetics/families/intra_H_migration/training/reactions.py b/input/kinetics/families/intra_H_migration/training/reactions.py index c8d23c0e14..9fa78e8958 100644 --- a/input/kinetics/families/intra_H_migration/training/reactions.py +++ b/input/kinetics/families/intra_H_migration/training/reactions.py @@ -779,3 +779,161 @@ """, ) + + +entry( + index = 55, + label = "C9H9 <=> C9H9-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.75e+11, 's^-1'), n=0.633, Ea=(46.955, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2016_Mebel_C9H9_highP""", + longDesc = +u""" +Taken from entry: W1_2 <=> W5 +""", +) + +entry( + index = 56, + label = "C9H9-3 <=> C9H9-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(401300, 's^-1'), n=2.064, Ea=(37.093, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2016_Mebel_C9H9_highP""", + longDesc = +u""" +Taken from entry: W1_2 <=> W8_9 +""", +) + +entry( + index = 57, + label = "C9H9-5 <=> C9H9-6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.915e+06, 's^-1'), n=1.697, Ea=(19.915, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2016_Mebel_C9H9_highP""", + longDesc = +u""" +Taken from entry: W3_4 <=> W13 +""", +) + +entry( + index = 58, + label = "C9H9-7 <=> C9H9-8", + degeneracy = 1.0, + kinetics = Arrhenius(A=(240, 's^-1'), n=2.932, Ea=(30.907, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2016_Mebel_C9H9_highP""", + longDesc = +u""" +Taken from entry: W3_4 <=> W6 +""", +) + +entry( + index = 59, + label = "C9H9-9 <=> C9H9-10", + degeneracy = 1.0, + kinetics = Arrhenius(A=(53440, 's^-1'), n=2.305, Ea=(38.286, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2016_Mebel_C9H9_highP""", + longDesc = +u""" +Taken from entry: W5 <=> W8_9 +""", +) + +entry( + index = 60, + label = "C9H9-11 <=> C9H9-12", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.166e+07, 's^-1'), n=1.625, Ea=(37.367, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2016_Mebel_C9H9_highP""", + longDesc = +u""" +Taken from entry: W6 <=> W13 +""", +) + +entry( + index = 61, + label = "C9H9-13 <=> C9H9-14", + degeneracy = 1.0, + kinetics = Arrhenius(A=(420000, 's^-1'), n=2.094, Ea=(61.014, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2016_Mebel_C9H9_highP""", + longDesc = +u""" +Taken from entry: W8_9 <=> W20 +""", +) + +entry( + index = 62, + label = "C9H9-15 <=> C9H9-16", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.5e+08, 's^-1'), n=0.835, Ea=(58.13, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2016_Mebel_C9H9_highP""", + longDesc = +u""" +Taken from entry: W8_9 <=> W11 +""", +) + +entry( + index = 63, + label = "C9H9-17 <=> C9H9-18", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.45e+06, 's^-1'), n=1.572, Ea=(60.563, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2016_Mebel_C9H9_highP""", + longDesc = +u""" +Taken from entry: W8_9 <=> W21 +""", +) + +entry( + index = 64, + label = "C9H9-19 <=> C9H9-20", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.286e+08, 's^-1'), n=1.323, Ea=(24.182, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2016_Mebel_C9H9_highP""", + longDesc = +u""" +Taken from entry: W11 <=> W21 +""", +) + +entry( + index = 65, + label = "C9H9-21 <=> C9H9-22", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.37e+08, 's^-1'), n=1.713, Ea=(43.474, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2016_Mebel_C9H9_highP""", + longDesc = +u""" +Taken from entry: W11 <=> W20 +""", +) + +entry( + index = 66, + label = "C9H9-23 <=> C9H9-24", + degeneracy = 1.0, + kinetics = Arrhenius(A=(59980, 's^-1'), n=1.941, Ea=(8.652, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2016_Mebel_C9H9_highP""", + longDesc = +u""" +Taken from entry: W21 <=> W20 +""", +) + From 093320ff0efd60358a2cac05272bb6be444afa2f Mon Sep 17 00:00:00 2001 From: zjburas Date: Mon, 27 Nov 2017 22:30:10 -0500 Subject: [PATCH 040/203] Added non-R-add training reactions from 2005_Ismail_C6H5_C4H6_highP library. --- .../H_Abstraction/training/reactions.py | 26 +++++++++++++++++++ 1 file changed, 26 insertions(+) diff --git a/input/kinetics/families/H_Abstraction/training/reactions.py b/input/kinetics/families/H_Abstraction/training/reactions.py index e262b74084..0560df2f92 100644 --- a/input/kinetics/families/H_Abstraction/training/reactions.py +++ b/input/kinetics/families/H_Abstraction/training/reactions.py @@ -3830,3 +3830,29 @@ """, ) +entry( + index = 1281, + label = "C4H6-4 + C6H5 <=> C6H6 + C4H5-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8710, 'cm^3/(mol*s)'), n=3.12, Ea=(8.1, 'kJ/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2005_Ismail_C6H5_C4H6_highP""", + longDesc = +u""" +Taken from entry: phenyl + 1_3_butadiene <=> benzene + 1_3_butadien_2_yl +""", +) + +entry( + index = 1282, + label = "C4H6-3 + C6H5 <=> C6H6 + C4H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(31600, 'cm^3/(mol*s)'), n=3.11, Ea=(16.7, 'kJ/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2005_Ismail_C6H5_C4H6_highP""", + longDesc = +u""" +Taken from entry: phenyl + 1_3_butadiene <=> benzene + 1_3_butadien_1_yl +""", +) + From 91f96796789cd45a70970072d61b57cadefe1f92 Mon Sep 17 00:00:00 2001 From: zjburas Date: Mon, 27 Nov 2017 22:45:36 -0500 Subject: [PATCH 041/203] Added non-R-add training reactions from 2016_Mebel_C10H9_highP library. --- .../training/dictionary.txt | 88 +++++ .../Intra_ene_reaction/training/reactions.py | 28 ++ .../R_Recombination/training/dictionary.txt | 43 +++ .../R_Recombination/training/reactions.py | 13 + .../intra_H_migration/training/dictionary.txt | 352 ++++++++++++++++++ .../intra_H_migration/training/reactions.py | 119 ++++++ 6 files changed, 643 insertions(+) diff --git a/input/kinetics/families/Intra_ene_reaction/training/dictionary.txt b/input/kinetics/families/Intra_ene_reaction/training/dictionary.txt index 8b62952320..1789cf691d 100644 --- a/input/kinetics/families/Intra_ene_reaction/training/dictionary.txt +++ b/input/kinetics/families/Intra_ene_reaction/training/dictionary.txt @@ -496,3 +496,91 @@ multiplicity 2 20 H u0 p0 c0 {9,S} 21 H u0 p0 c0 {10,S} +C10H9-5 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 *5 C u0 p0 c0 {1,S} {3,D} {5,S} +3 *4 C u0 p0 c0 {2,D} {6,S} {7,S} +4 *2 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {2,S} {8,D} {13,S} +6 *3 C u0 p0 c0 {3,S} {4,D} {16,S} +7 C u0 p0 c0 {3,S} {9,D} {15,S} +8 C u0 p0 c0 {5,D} {9,S} {17,S} +9 C u0 p0 c0 {7,D} {8,S} {14,S} +10 C u1 p0 c0 {1,S} {18,S} {19,S} +11 *6 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} + +C10H9-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {10,S} +3 *3 C u0 p0 c0 {2,D} {4,S} {6,S} +4 *4 C u0 p0 c0 {3,S} {5,D} {7,S} +5 *5 C u0 p0 c0 {1,S} {4,D} {13,S} +6 C u0 p0 c0 {3,S} {8,D} {14,S} +7 C u0 p0 c0 {4,S} {9,D} {16,S} +8 C u0 p0 c0 {6,D} {9,S} {17,S} +9 C u0 p0 c0 {7,D} {8,S} {15,S} +10 C u1 p0 c0 {2,S} {18,S} {19,S} +11 *6 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} + +C10H9-7 +multiplicity 2 +1 *1 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} +2 *4 C u0 p0 c0 {3,S} {4,D} {7,S} +3 *3 C u0 p0 c0 {2,S} {5,D} {6,S} +4 *5 C u0 p0 c0 {1,S} {2,D} {12,S} +5 *2 C u0 p0 c0 {1,S} {3,D} {13,S} +6 C u0 p0 c0 {3,S} {8,D} {14,S} +7 C u0 p0 c0 {2,S} {9,D} {17,S} +8 C u0 p0 c0 {6,D} {9,S} {15,S} +9 C u0 p0 c0 {7,D} {8,S} {16,S} +10 C u1 p0 c0 {1,S} {18,S} {19,S} +11 *6 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} + +C10H9-8 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {4,D} {6,S} +3 *2 C u0 p0 c0 {1,S} {5,D} {10,S} +4 *4 C u0 p0 c0 {2,D} {5,S} {7,S} +5 *3 C u0 p0 c0 {3,D} {4,S} {13,S} +6 C u0 p0 c0 {2,S} {8,D} {14,S} +7 C u0 p0 c0 {4,S} {9,D} {17,S} +8 C u0 p0 c0 {6,D} {9,S} {15,S} +9 C u0 p0 c0 {7,D} {8,S} {16,S} +10 C u1 p0 c0 {3,S} {18,S} {19,S} +11 *6 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} + diff --git a/input/kinetics/families/Intra_ene_reaction/training/reactions.py b/input/kinetics/families/Intra_ene_reaction/training/reactions.py index b5bb391cab..e065435056 100644 --- a/input/kinetics/families/Intra_ene_reaction/training/reactions.py +++ b/input/kinetics/families/Intra_ene_reaction/training/reactions.py @@ -192,3 +192,31 @@ """, ) + + +entry( + index = 14, + label = "C10H9-5 <=> C10H9-6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.429e+08, 's^-1'), n=1.267, Ea=(24.384, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2016_Mebel_C10H9_highP""", + longDesc = +u""" +Taken from entry: W8 <=> W102 +""", +) + +entry( + index = 15, + label = "C10H9-7 <=> C10H9-8", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.548e+09, 's^-1'), n=0.934, Ea=(9.114, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2016_Mebel_C10H9_highP""", + longDesc = +u""" +Taken from entry: W107 <=> W108 +""", +) + diff --git a/input/kinetics/families/R_Recombination/training/dictionary.txt b/input/kinetics/families/R_Recombination/training/dictionary.txt index e447db3f76..b94aa2f88d 100644 --- a/input/kinetics/families/R_Recombination/training/dictionary.txt +++ b/input/kinetics/families/R_Recombination/training/dictionary.txt @@ -643,3 +643,46 @@ C6H8-7 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} + +C10H9 +multiplicity 2 +1 C u0 p0 c0 {2,B} {4,B} {7,S} +2 C u0 p0 c0 {1,B} {3,B} {8,S} +3 C u0 p0 c0 {2,B} {6,B} {13,S} +4 C u0 p0 c0 {1,B} {5,B} {11,S} +5 C u0 p0 c0 {4,B} {6,B} {12,S} +6 C u0 p0 c0 {3,B} {5,B} {14,S} +7 *1 C u0 p0 c0 {1,S} {10,D} {15,S} +8 C u1 p0 c0 {2,S} {16,S} {17,S} +9 C u0 p0 c0 {10,D} {18,S} {19,S} +10 C u0 p0 c0 {7,D} {9,D} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {6,S} +15 *2 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} + +C10H8 +multiplicity 3 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {9,S} +3 C u0 p0 c0 {1,B} {6,B} {13,S} +4 C u0 p0 c0 {2,B} {5,B} {11,S} +5 C u0 p0 c0 {4,B} {6,B} {12,S} +6 C u0 p0 c0 {3,B} {5,B} {14,S} +7 C u1 p0 c0 {1,S} {15,S} {16,S} +8 C u0 p0 c0 {10,D} {17,S} {18,S} +9 * C u1 p0 c0 {2,S} {10,D} +10 C u0 p0 c0 {8,D} {9,D} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} diff --git a/input/kinetics/families/R_Recombination/training/reactions.py b/input/kinetics/families/R_Recombination/training/reactions.py index 5a4767287e..d93f8519ea 100644 --- a/input/kinetics/families/R_Recombination/training/reactions.py +++ b/input/kinetics/families/R_Recombination/training/reactions.py @@ -637,3 +637,16 @@ calculations done at the MRCI/aug-cc-pV(Q+d)Z//CASSCF/cc-pVTZ level of theory """, ) + +entry( + index = 43, + label = "C10H9 <=> C10H8 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.89e+16, 's^-1'), n=-0.28, Ea=(68.378, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", + longDesc = +u""" +Taken from entry: W111 <=> P114 + H +""", +) diff --git a/input/kinetics/families/intra_H_migration/training/dictionary.txt b/input/kinetics/families/intra_H_migration/training/dictionary.txt index 7b710c794d..bf30901971 100644 --- a/input/kinetics/families/intra_H_migration/training/dictionary.txt +++ b/input/kinetics/families/intra_H_migration/training/dictionary.txt @@ -2670,3 +2670,355 @@ multiplicity 2 17 *3 H u0 p0 c0 {4,S} 18 H u0 p0 c0 {9,S} +C10H9-19 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {5,S} +3 C u0 p0 c0 {2,S} {4,B} {7,B} +4 C u0 p0 c0 {3,B} {6,S} {8,B} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {4,S} {5,D} {15,S} +7 C u0 p0 c0 {3,B} {9,B} {16,S} +8 C u0 p0 c0 {4,B} {10,B} {19,S} +9 C u0 p0 c0 {7,B} {10,B} {17,S} +10 C u0 p0 c0 {8,B} {9,B} {18,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {8,S} + +C10H9-20 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {6,B} +3 C u0 p0 c0 {2,B} {5,S} {7,B} +4 C u0 p0 c0 {1,S} {5,D} {12,S} +5 C u0 p0 c0 {3,S} {4,D} {13,S} +6 C u0 p0 c0 {2,B} {8,B} {14,S} +7 C u0 p0 c0 {3,B} {9,B} {17,S} +8 C u0 p0 c0 {6,B} {9,B} {15,S} +9 C u0 p0 c0 {7,B} {8,B} {16,S} +10 *1 C u1 p0 c0 {1,S} {18,S} {19,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} + +C10H9-21 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {8,S} +3 C u0 p0 c0 {1,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {6,B} {11,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {4,B} {5,B} {12,S} +7 C u0 p0 c0 {1,S} {9,D} {15,S} +8 *2 C u0 p0 c0 {2,S} {10,D} {16,S} +9 C u0 p0 c0 {7,D} {17,S} {18,S} +10 *1 C u1 p0 c0 {8,D} {19,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 *3 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} + +C10H9-22 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {10,S} +3 C u0 p0 c0 {1,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {6,B} {11,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {4,B} {5,B} {12,S} +7 C u0 p0 c0 {1,S} {8,D} {15,S} +8 C u0 p0 c0 {7,D} {16,S} {17,S} +9 *2 C u0 p0 c0 {10,D} {18,S} {19,S} +10 *1 C u1 p0 c0 {2,S} {9,D} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 *3 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} + +C10H9-23 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +2 *2 C u0 p0 c0 {1,S} {10,S} {13,S} {14,S} +3 C u0 p0 c0 {4,S} {5,D} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {10,D} +5 C u0 p0 c0 {1,S} {3,D} {15,S} +6 C u0 p0 c0 {3,S} {9,D} {19,S} +7 C u0 p0 c0 {4,S} {8,D} {16,S} +8 C u0 p0 c0 {7,D} {9,S} {17,S} +9 C u0 p0 c0 {6,D} {8,S} {18,S} +10 *1 C u1 p0 c0 {2,S} {4,D} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 *3 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {6,S} + +C10H9-24 +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {3,S} {4,D} {7,S} +3 C u0 p0 c0 {2,S} {6,D} {8,S} +4 C u0 p0 c0 {1,S} {2,D} {14,S} +5 *1 C u1 p0 c0 {1,S} {6,S} {13,S} +6 *2 C u0 p0 c0 {3,D} {5,S} {15,S} +7 C u0 p0 c0 {2,S} {10,D} {19,S} +8 C u0 p0 c0 {3,S} {9,D} {16,S} +9 C u0 p0 c0 {8,D} {10,S} {17,S} +10 C u0 p0 c0 {7,D} {9,S} {18,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 *3 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {7,S} + +C10H9-25 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +2 *1 C u1 p0 c0 {1,S} {5,S} {6,S} +3 C u0 p0 c0 {4,S} {6,D} {8,S} +4 C u0 p0 c0 {3,S} {5,D} {7,S} +5 C u0 p0 c0 {2,S} {4,D} {19,S} +6 C u0 p0 c0 {2,S} {3,D} {14,S} +7 C u0 p0 c0 {4,S} {9,D} {15,S} +8 C u0 p0 c0 {3,S} {10,D} {18,S} +9 C u0 p0 c0 {7,D} {10,S} {16,S} +10 C u0 p0 c0 {8,D} {9,S} {17,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {5,S} + +C10H9-26 +multiplicity 2 +1 *2 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} +2 C u0 p0 c0 {3,S} {5,D} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {6,S} +4 C u0 p0 c0 {1,S} {3,D} {13,S} +5 C u0 p0 c0 {1,S} {2,D} {12,S} +6 C u0 p0 c0 {3,S} {8,D} {14,S} +7 C u0 p0 c0 {2,S} {9,D} {17,S} +8 C u0 p0 c0 {6,D} {9,S} {15,S} +9 C u0 p0 c0 {7,D} {8,S} {16,S} +10 *1 C u1 p0 c0 {1,S} {18,S} {19,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} + +C10H9-27 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {6,D} +3 C u0 p0 c0 {4,B} {6,S} {8,B} +4 C u0 p0 c0 {3,B} {5,S} {7,B} +5 *1 C u1 p0 c0 {2,S} {4,S} {19,S} +6 C u0 p0 c0 {2,D} {3,S} {14,S} +7 C u0 p0 c0 {4,B} {9,B} {15,S} +8 C u0 p0 c0 {3,B} {10,B} {18,S} +9 C u0 p0 c0 {7,B} {10,B} {16,S} +10 C u0 p0 c0 {8,B} {9,B} {17,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {5,S} + +C10H9-28 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {4,B} {6,B} +3 *4 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {2,B} {5,S} {7,B} +5 C u0 p0 c0 {3,D} {4,S} {13,S} +6 C u0 p0 c0 {2,B} {8,B} {14,S} +7 C u0 p0 c0 {4,B} {9,B} {17,S} +8 C u0 p0 c0 {6,B} {9,B} {15,S} +9 C u0 p0 c0 {7,B} {8,B} {16,S} +10 *1 C u1 p0 c0 {3,S} {18,S} {19,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} + +C10H9-29 +multiplicity 2 +1 *2 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {3,B} {4,S} {8,B} +3 C u0 p0 c0 {2,B} {6,S} {7,B} +4 *1 C u1 p0 c0 {1,S} {2,S} {14,S} +5 C u0 p0 c0 {1,S} {6,D} {13,S} +6 C u0 p0 c0 {3,S} {5,D} {19,S} +7 C u0 p0 c0 {3,B} {9,B} {15,S} +8 C u0 p0 c0 {2,B} {10,B} {18,S} +9 C u0 p0 c0 {7,B} {10,B} {16,S} +10 C u0 p0 c0 {8,B} {9,B} {17,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {6,S} + +C10H9-30 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,B} {5,B} +3 C u0 p0 c0 {2,B} {6,S} {7,B} +4 *1 C u1 p0 c0 {1,S} {8,S} {13,S} +5 C u0 p0 c0 {2,B} {10,B} {18,S} +6 C u0 p0 c0 {3,S} {8,D} {19,S} +7 C u0 p0 c0 {3,B} {9,B} {15,S} +8 C u0 p0 c0 {4,S} {6,D} {14,S} +9 C u0 p0 c0 {7,B} {10,B} {16,S} +10 C u0 p0 c0 {5,B} {9,B} {17,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} + +C10H9-31 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +5 C u0 p0 c0 {1,S} {6,B} {8,B} +6 C u0 p0 c0 {3,S} {5,B} {7,B} +7 C u0 p0 c0 {6,B} {9,B} {16,S} +8 C u0 p0 c0 {5,B} {10,B} {18,S} +9 C u0 p0 c0 {7,B} {10,B} {19,S} +10 C u0 p0 c0 {8,B} {9,B} {17,S} +11 H u0 p0 c0 {1,S} +12 *3 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} + +C10H9-32 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {5,B} {8,B} +5 C u0 p0 c0 {3,S} {4,B} {7,B} +6 *1 C u1 p0 c0 {1,S} {2,S} {15,S} +7 C u0 p0 c0 {5,B} {9,B} {16,S} +8 C u0 p0 c0 {4,B} {10,B} {18,S} +9 C u0 p0 c0 {7,B} {10,B} {19,S} +10 C u0 p0 c0 {8,B} {9,B} {17,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} + +C10H9-33 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {10,D} +3 C u0 p0 c0 {2,S} {4,B} {6,B} +4 C u0 p0 c0 {3,B} {5,S} {7,B} +5 *1 C u1 p0 c0 {1,S} {4,S} {13,S} +6 C u0 p0 c0 {3,B} {8,B} {14,S} +7 C u0 p0 c0 {4,B} {9,B} {16,S} +8 C u0 p0 c0 {6,B} {9,B} {17,S} +9 C u0 p0 c0 {7,B} {8,B} {15,S} +10 C u0 p0 c0 {2,D} {18,S} {19,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} + +C10H9-34 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,B} {6,B} +3 C u0 p0 c0 {2,B} {4,S} {7,B} +4 C u0 p0 c0 {3,S} {5,S} {10,D} +5 *1 C u1 p0 c0 {1,S} {4,S} {13,S} +6 C u0 p0 c0 {2,B} {9,B} {16,S} +7 C u0 p0 c0 {3,B} {8,B} {14,S} +8 C u0 p0 c0 {7,B} {9,B} {17,S} +9 C u0 p0 c0 {6,B} {8,B} {15,S} +10 C u0 p0 c0 {4,D} {18,S} {19,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} + diff --git a/input/kinetics/families/intra_H_migration/training/reactions.py b/input/kinetics/families/intra_H_migration/training/reactions.py index 9fa78e8958..609243c491 100644 --- a/input/kinetics/families/intra_H_migration/training/reactions.py +++ b/input/kinetics/families/intra_H_migration/training/reactions.py @@ -937,3 +937,122 @@ """, ) + + +entry( + index = 67, + label = "C10H9-19 <=> C10H9-20", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.964e+07, 's^-1'), n=1.633, Ea=(47.984, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2016_Mebel_C10H9_highP""", + longDesc = +u""" +Taken from entry: W101 <=> W8 +""", +) + +entry( + index = 68, + label = "C10H9-21 <=> C10H9-22", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.193e+07, 's^-1'), n=1.425, Ea=(7.283, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2016_Mebel_C10H9_highP""", + longDesc = +u""" +Taken from entry: W5 <=> W103 +""", +) + +entry( + index = 69, + label = "C10H9-23 <=> C10H9-24", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.09e+11, 's^-1'), n=0.703, Ea=(23.53, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2016_Mebel_C10H9_highP""", + longDesc = +u""" +Taken from entry: W104 <=> W6 +""", +) + +entry( + index = 70, + label = "C10H9-25 <=> C10H9-26", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.423e+08, 's^-1'), n=1.522, Ea=(63.602, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2016_Mebel_C10H9_highP""", + longDesc = +u""" +Taken from entry: W106 <=> W107 +""", +) + +entry( + index = 71, + label = "C10H9-27 <=> C10H9-28", + degeneracy = 1.0, + kinetics = Arrhenius(A=(68.8, 's^-1'), n=3.351, Ea=(60.931, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2016_Mebel_C10H9_highP""", + longDesc = +u""" +Taken from entry: W106 <=> W108 +""", +) + +entry( + index = 72, + label = "C10H9-9 <=> C10H9-10", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.753e+08, 's^-1'), n=1.291, Ea=(40.177, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2016_Mebel_C10H9_highP""", + longDesc = +u""" +Taken from entry: W112 <=> W118 +""", +) + +entry( + index = 73, + label = "C10H9-29 <=> C10H9-30", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.93e+07, 's^-1'), n=1.684, Ea=(33.806, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2016_Mebel_C10H9_highP""", + longDesc = +u""" +Taken from entry: W6 <=> W118 +""", +) + +entry( + index = 74, + label = "C10H9-31 <=> C10H9-32", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.401e+08, 's^-1'), n=1.453, Ea=(42.614, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2016_Mebel_C10H9_highP""", + longDesc = +u""" +Taken from entry: W115 <=> W117 +""", +) + +entry( + index = 75, + label = "C10H9-33 <=> C10H9-34", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.181e+10, 's^-1'), n=0.964, Ea=(32.063, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2016_Mebel_C10H9_highP""", + longDesc = +u""" +Taken from entry: W102 <=> W119 +""", +) + From 6859a401b308a30fab7d1a5f30d82548f4899dd2 Mon Sep 17 00:00:00 2001 From: zjburas Date: Mon, 27 Nov 2017 23:30:29 -0500 Subject: [PATCH 042/203] Added non-R-add training reactions from 2012_Matsugi_C3H3_C7H7_highP library. --- .../training/dictionary.txt | 90 ++++++++ .../training/reactions.py | 28 +++ .../training/dictionary.txt | 88 ++++++++ .../training/reactions.py | 58 +++++ .../training/dictionary.txt | 90 ++++++++ .../training/reactions.py | 28 +++ .../R_Recombination/training/dictionary.txt | 211 ++++++++++++++++++ .../R_Recombination/training/reactions.py | 75 +++++++ 8 files changed, 668 insertions(+) diff --git a/input/kinetics/families/1,4_Cyclic_birad_scission/training/dictionary.txt b/input/kinetics/families/1,4_Cyclic_birad_scission/training/dictionary.txt index e69de29bb2..e12159ded2 100644 --- a/input/kinetics/families/1,4_Cyclic_birad_scission/training/dictionary.txt +++ b/input/kinetics/families/1,4_Cyclic_birad_scission/training/dictionary.txt @@ -0,0 +1,90 @@ +C10H10 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {8,D} +3 C u0 p0 c0 {1,S} {6,D} {12,S} +4 C u0 p0 c0 {2,S} {7,D} {14,S} +5 *4 C u0 p0 c0 {1,S} {10,D} {13,S} +6 C u0 p0 c0 {3,D} {7,S} {16,S} +7 C u0 p0 c0 {4,D} {6,S} {15,S} +8 *2 C u0 p0 c0 {2,D} {17,S} {18,S} +9 C u0 p0 c0 {10,D} {19,S} {20,S} +10 *3 C u0 p0 c0 {5,D} {9,D} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} + +C10H10-2 +multiplicity 3 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {11,S} +2 *2 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {7,S} +4 *3 C u0 p0 c0 {2,S} {5,S} {10,D} +5 *4 C u1 p0 c0 {1,S} {4,S} {15,S} +6 C u0 p0 c0 {1,S} {8,D} {14,S} +7 C u0 p0 c0 {3,S} {9,D} {16,S} +8 C u0 p0 c0 {6,D} {9,S} {18,S} +9 C u0 p0 c0 {7,D} {8,S} {17,S} +10 C u0 p0 c0 {4,D} {19,S} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {10,S} + +C10H10-3 +1 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {4,S} +3 *2 C u0 p0 c0 {2,D} {6,S} {13,S} +4 C u0 p0 c0 {2,S} {8,D} {18,S} +5 *4 C u0 p0 c0 {1,S} {10,D} {14,S} +6 C u0 p0 c0 {3,S} {7,D} {15,S} +7 C u0 p0 c0 {6,D} {8,S} {16,S} +8 C u0 p0 c0 {4,D} {7,S} {17,S} +9 C u0 p0 c0 {10,D} {19,S} {20,S} +10 *3 C u0 p0 c0 {5,D} {9,D} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} + +C10H10-4 +multiplicity 3 +1 *2 C u0 p0 c0 {3,S} {4,S} {6,S} {11,S} +2 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {7,S} +4 *3 C u0 p0 c0 {1,S} {5,S} {10,D} +5 *4 C u1 p0 c0 {2,S} {4,S} {14,S} +6 C u0 p0 c0 {1,S} {8,D} {15,S} +7 C u0 p0 c0 {3,S} {9,D} {18,S} +8 C u0 p0 c0 {6,D} {9,S} {16,S} +9 C u0 p0 c0 {7,D} {8,S} {17,S} +10 C u0 p0 c0 {4,D} {19,S} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {10,S} + diff --git a/input/kinetics/families/1,4_Cyclic_birad_scission/training/reactions.py b/input/kinetics/families/1,4_Cyclic_birad_scission/training/reactions.py index b33537e32d..f0fd927d88 100644 --- a/input/kinetics/families/1,4_Cyclic_birad_scission/training/reactions.py +++ b/input/kinetics/families/1,4_Cyclic_birad_scission/training/reactions.py @@ -7,3 +7,31 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ + + +entry( + index = 1, + label = "C10H10 <=> C10H10-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.208e+11, 's^-1'), n=0.001, Ea=(25.838, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2012_Matsugi_C3H3_C7H7_highP""", + longDesc = +u""" +Taken from entry: W4 <=> W8 +""", +) + +entry( + index = 2, + label = "C10H10-3 <=> C10H10-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.623e+09, 's^-1'), n=0.522, Ea=(43.633, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2012_Matsugi_C3H3_C7H7_highP""", + longDesc = +u""" +Taken from entry: W2 <=> W14 +""", +) + diff --git a/input/kinetics/families/6_membered_central_C-C_shift/training/dictionary.txt b/input/kinetics/families/6_membered_central_C-C_shift/training/dictionary.txt index 8abfdd0d64..1781aa7c3f 100644 --- a/input/kinetics/families/6_membered_central_C-C_shift/training/dictionary.txt +++ b/input/kinetics/families/6_membered_central_C-C_shift/training/dictionary.txt @@ -54,3 +54,91 @@ C6H6-3 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} +C10H10 +1 *3 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *4 C u0 p0 c0 {1,S} {9,S} {13,S} {14,S} +3 *2 C u0 p0 c0 {1,S} {4,S} {5,D} +4 C u0 p0 c0 {3,S} {6,D} {15,S} +5 *1 C u0 p0 c0 {3,D} {8,S} {19,S} +6 C u0 p0 c0 {4,D} {7,S} {16,S} +7 C u0 p0 c0 {6,S} {8,D} {17,S} +8 C u0 p0 c0 {5,S} {7,D} {18,S} +9 *5 C u0 p0 c0 {2,S} {10,T} +10 *6 C u0 p0 c0 {9,T} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {10,S} + +C10H10-2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {8,D} +3 C u0 p0 c0 {1,S} {6,D} {12,S} +4 C u0 p0 c0 {2,S} {7,D} {13,S} +5 *4 C u0 p0 c0 {1,S} {10,D} {16,S} +6 C u0 p0 c0 {3,D} {7,S} {15,S} +7 C u0 p0 c0 {4,D} {6,S} {14,S} +8 *1 C u0 p0 c0 {2,D} {17,S} {18,S} +9 *6 C u0 p0 c0 {10,D} {19,S} {20,S} +10 *5 C u0 p0 c0 {5,D} {9,D} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} + +C10H10-3 +1 *3 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 *1 C u0 p0 c0 {2,D} {6,S} {14,S} +4 C u0 p0 c0 {2,S} {8,D} {18,S} +5 *4 C u0 p0 c0 {1,S} {10,D} {13,S} +6 C u0 p0 c0 {3,S} {7,D} {15,S} +7 C u0 p0 c0 {6,D} {8,S} {16,S} +8 C u0 p0 c0 {4,D} {7,S} {17,S} +9 *6 C u0 p0 c0 {10,D} {19,S} {20,S} +10 *5 C u0 p0 c0 {5,D} {9,D} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} + +C10H10-4 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *4 C u0 p0 c0 {1,S} {9,S} {12,S} {13,S} +3 *2 C u0 p0 c0 {1,S} {5,S} {8,D} +4 C u0 p0 c0 {1,S} {6,D} {14,S} +5 C u0 p0 c0 {3,S} {7,D} {17,S} +6 C u0 p0 c0 {4,D} {7,S} {15,S} +7 C u0 p0 c0 {5,D} {6,S} {16,S} +8 *1 C u0 p0 c0 {3,D} {18,S} {19,S} +9 *5 C u0 p0 c0 {2,S} {10,T} +10 *6 C u0 p0 c0 {9,T} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} + diff --git a/input/kinetics/families/6_membered_central_C-C_shift/training/reactions.py b/input/kinetics/families/6_membered_central_C-C_shift/training/reactions.py index f43d0cbcc3..d206a467fb 100644 --- a/input/kinetics/families/6_membered_central_C-C_shift/training/reactions.py +++ b/input/kinetics/families/6_membered_central_C-C_shift/training/reactions.py @@ -36,3 +36,61 @@ """, ) + + +entry( + index = 3, + label = "C10H10 <=> C10H10-2", + degeneracy = 1.0, + duplicate = True, + kinetics = Arrhenius(A=(2.214e+09, 's^-1'), n=0.749, Ea=(47.859, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2012_Matsugi_C3H3_C7H7_highP""", + longDesc = +u""" +Taken from entry: W1 <=> W4 +""", +) + +entry( + index = 4, + label = "C10H10-2 <=> C10H10", + degeneracy = 1.0, + duplicate = True, + kinetics = Arrhenius(A=(3.213e+11, 's^-1'), n=0.07, Ea=(18.329, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2012_Matsugi_C3H3_C7H7_highP""", + longDesc = +u""" +Taken from entry: W4 <=> W1 +""", +) + +entry( + index = 5, + label = "C10H10-3 <=> C10H10-4", + degeneracy = 1.0, + duplicate = True, + kinetics = Arrhenius(A=(4.484e+11, 's^-1'), n=0.032, Ea=(50.631, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2012_Matsugi_C3H3_C7H7_highP""", + longDesc = +u""" +Taken from entry: W2 <=> W3 +""", +) + +entry( + index = 6, + label = "C10H10-4 <=> C10H10-3", + degeneracy = 1.0, + duplicate = True, + kinetics = Arrhenius(A=(3.626e+11, 's^-1'), n=0.119, Ea=(18.066, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2012_Matsugi_C3H3_C7H7_highP""", + longDesc = +u""" +Taken from entry: W3 <=> W2 +""", +) + diff --git a/input/kinetics/families/Intra_Disproportionation/training/dictionary.txt b/input/kinetics/families/Intra_Disproportionation/training/dictionary.txt index e69de29bb2..621c1411ab 100644 --- a/input/kinetics/families/Intra_Disproportionation/training/dictionary.txt +++ b/input/kinetics/families/Intra_Disproportionation/training/dictionary.txt @@ -0,0 +1,90 @@ +C10H10 +multiplicity 3 +1 *2 C u0 p0 c0 {3,S} {5,S} {6,S} {11,S} +2 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +3 *3 C u1 p0 c0 {1,S} {2,S} {7,S} +4 C u0 p0 c0 {2,S} {5,S} {10,D} +5 *1 C u1 p0 c0 {1,S} {4,S} {14,S} +6 C u0 p0 c0 {1,S} {8,D} {15,S} +7 C u0 p0 c0 {3,S} {9,D} {16,S} +8 C u0 p0 c0 {6,D} {9,S} {18,S} +9 C u0 p0 c0 {7,D} {8,S} {17,S} +10 C u0 p0 c0 {4,D} {19,S} {20,S} +11 *4 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {10,S} + +C10H10-2 +1 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +2 *1 C u0 p0 c0 {3,S} {4,S} {11,S} {14,S} +3 C u0 p0 c0 {1,S} {2,S} {10,D} +4 *2 C u0 p0 c0 {2,S} {5,D} {6,S} +5 *3 C u0 p0 c0 {1,S} {4,D} {7,S} +6 C u0 p0 c0 {4,S} {8,D} {15,S} +7 C u0 p0 c0 {5,S} {9,D} {16,S} +8 C u0 p0 c0 {6,D} {9,S} {18,S} +9 C u0 p0 c0 {7,D} {8,S} {17,S} +10 C u0 p0 c0 {3,D} {19,S} {20,S} +11 *4 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {10,S} + +C10H10-3 +multiplicity 3 +1 *2 C u0 p0 c0 {3,S} {4,S} {6,S} {11,S} +2 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +3 *3 C u1 p0 c0 {1,S} {2,S} {7,S} +4 *5 C u0 p0 c0 {1,S} {5,S} {10,D} +5 *1 C u1 p0 c0 {2,S} {4,S} {14,S} +6 C u0 p0 c0 {1,S} {8,D} {15,S} +7 C u0 p0 c0 {3,S} {9,D} {16,S} +8 C u0 p0 c0 {6,D} {9,S} {18,S} +9 C u0 p0 c0 {7,D} {8,S} {17,S} +10 C u0 p0 c0 {4,D} {19,S} {20,S} +11 *4 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {10,S} + +C10H10-4 +1 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {11,S} {14,S} +3 *3 C u0 p0 c0 {1,S} {5,D} {6,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {10,D} +5 *2 C u0 p0 c0 {3,D} {4,S} {7,S} +6 C u0 p0 c0 {3,S} {9,D} {16,S} +7 C u0 p0 c0 {5,S} {8,D} {15,S} +8 C u0 p0 c0 {7,D} {9,S} {18,S} +9 C u0 p0 c0 {6,D} {8,S} {17,S} +10 C u0 p0 c0 {4,D} {19,S} {20,S} +11 *4 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {10,S} + diff --git a/input/kinetics/families/Intra_Disproportionation/training/reactions.py b/input/kinetics/families/Intra_Disproportionation/training/reactions.py index ac38c6f000..f4c70792c4 100644 --- a/input/kinetics/families/Intra_Disproportionation/training/reactions.py +++ b/input/kinetics/families/Intra_Disproportionation/training/reactions.py @@ -7,3 +7,31 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ + + +entry( + index = 1, + label = "C10H10 <=> C10H10-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.949e+11, 's^-1'), n=0.486, Ea=(5.464, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2012_Matsugi_C3H3_C7H7_highP""", + longDesc = +u""" +Taken from entry: W8 <=> W10 +""", +) + +entry( + index = 2, + label = "C10H10-3 <=> C10H10-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.437e+08, 's^-1'), n=1.045, Ea=(15.153, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2012_Matsugi_C3H3_C7H7_highP""", + longDesc = +u""" +Taken from entry: W14 <=> W17 +""", +) + diff --git a/input/kinetics/families/R_Recombination/training/dictionary.txt b/input/kinetics/families/R_Recombination/training/dictionary.txt index b94aa2f88d..7b492beab2 100644 --- a/input/kinetics/families/R_Recombination/training/dictionary.txt +++ b/input/kinetics/families/R_Recombination/training/dictionary.txt @@ -686,3 +686,214 @@ multiplicity 3 16 H u0 p0 c0 {7,S} 17 H u0 p0 c0 {8,S} 18 H u0 p0 c0 {8,S} + +C3H3 +multiplicity 2 +1 * C u1 p0 c0 {2,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} + +C7H7 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {8,S} +3 C u0 p0 c0 {1,B} {6,B} {12,S} +4 C u0 p0 c0 {2,B} {5,B} {9,S} +5 C u0 p0 c0 {4,B} {6,B} {10,S} +6 C u0 p0 c0 {3,B} {5,B} {11,S} +7 * C u1 p0 c0 {1,S} {13,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} + +C10H10 +1 *2 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {9,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {15,S} +5 C u0 p0 c0 {3,B} {8,B} {19,S} +6 C u0 p0 c0 {4,B} {7,B} {16,S} +7 C u0 p0 c0 {6,B} {8,B} {17,S} +8 C u0 p0 c0 {5,B} {7,B} {18,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {10,S} + +C3H3-2 +multiplicity 2 +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {3,D} +3 * C u1 p0 c0 {2,D} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} + +C10H10-2 +1 *2 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {6,B} {14,S} +4 C u0 p0 c0 {2,B} {8,B} {18,S} +5 *1 C u0 p0 c0 {1,S} {10,D} {13,S} +6 C u0 p0 c0 {3,B} {7,B} {15,S} +7 C u0 p0 c0 {6,B} {8,B} {16,S} +8 C u0 p0 c0 {4,B} {7,B} {17,S} +9 C u0 p0 c0 {10,D} {19,S} {20,S} +10 C u0 p0 c0 {5,D} {9,D} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} + +C10H10-3 +1 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +2 *1 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {2,S} {10,D} +4 C u0 p0 c0 {1,S} {5,B} {6,B} +5 C u0 p0 c0 {2,S} {4,B} {7,B} +6 C u0 p0 c0 {4,B} {9,B} {16,S} +7 C u0 p0 c0 {5,B} {8,B} {15,S} +8 C u0 p0 c0 {7,B} {9,B} {17,S} +9 C u0 p0 c0 {6,B} {8,B} {18,S} +10 C u0 p0 c0 {3,D} {19,S} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 *2 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {10,S} + +C10H9-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {4,B} {6,B} +3 C u0 p0 c0 {1,S} {5,S} {10,D} +4 C u0 p0 c0 {2,B} {5,S} {7,B} +5 * C u1 p0 c0 {3,S} {4,S} {13,S} +6 C u0 p0 c0 {2,B} {9,B} {15,S} +7 C u0 p0 c0 {4,B} {8,B} {14,S} +8 C u0 p0 c0 {7,B} {9,B} {16,S} +9 C u0 p0 c0 {6,B} {8,B} {17,S} +10 C u0 p0 c0 {3,D} {18,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} + +C10H10-4 +1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {5,B} {6,B} +4 C u0 p0 c0 {2,S} {5,S} {10,D} +5 C u0 p0 c0 {3,B} {4,S} {7,B} +6 C u0 p0 c0 {3,B} {9,B} {16,S} +7 C u0 p0 c0 {5,B} {8,B} {15,S} +8 C u0 p0 c0 {7,B} {9,B} {17,S} +9 C u0 p0 c0 {6,B} {8,B} {18,S} +10 C u0 p0 c0 {4,D} {19,S} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 *2 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {10,S} + +C10H9-3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,B} {6,B} +3 C u0 p0 c0 {2,B} {4,S} {7,B} +4 C u0 p0 c0 {3,S} {5,S} {10,D} +5 * C u1 p0 c0 {1,S} {4,S} {13,S} +6 C u0 p0 c0 {2,B} {9,B} {15,S} +7 C u0 p0 c0 {3,B} {8,B} {14,S} +8 C u0 p0 c0 {7,B} {9,B} {16,S} +9 C u0 p0 c0 {6,B} {8,B} {17,S} +10 C u0 p0 c0 {4,D} {18,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} + +C10H10-5 +1 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +3 C u0 p0 c0 {2,S} {5,B} {6,B} +4 C u0 p0 c0 {1,S} {5,S} {10,D} +5 C u0 p0 c0 {3,B} {4,S} {7,B} +6 C u0 p0 c0 {3,B} {9,B} {16,S} +7 C u0 p0 c0 {5,B} {8,B} {15,S} +8 C u0 p0 c0 {7,B} {9,B} {17,S} +9 C u0 p0 c0 {6,B} {8,B} {18,S} +10 C u0 p0 c0 {4,D} {19,S} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 *2 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {10,S} + +C10H9-4 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {10,D} +3 C u0 p0 c0 {2,S} {4,B} {6,B} +4 C u0 p0 c0 {3,B} {5,S} {7,B} +5 * C u1 p0 c0 {1,S} {4,S} {13,S} +6 C u0 p0 c0 {3,B} {8,B} {14,S} +7 C u0 p0 c0 {4,B} {9,B} {15,S} +8 C u0 p0 c0 {6,B} {9,B} {16,S} +9 C u0 p0 c0 {7,B} {8,B} {17,S} +10 C u0 p0 c0 {2,D} {18,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} diff --git a/input/kinetics/families/R_Recombination/training/reactions.py b/input/kinetics/families/R_Recombination/training/reactions.py index d93f8519ea..c786149d8d 100644 --- a/input/kinetics/families/R_Recombination/training/reactions.py +++ b/input/kinetics/families/R_Recombination/training/reactions.py @@ -650,3 +650,78 @@ Taken from entry: W111 <=> P114 + H """, ) + +entry( + index = 44, + label = "C3H3 + C7H7 <=> C10H10", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.781e+17, 'cm^3/(mol*s)'), + n = -1.568, + Ea = (0.4547, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2012_Matsugi_C3H3_C7H7_highP""", + longDesc = +u""" +Taken from entry: C3H3 + C7H7 <=> W1 +""", +) + +entry( + index = 45, + label = "C3H3-2 + C7H7 <=> C10H10-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.144e+19, 'cm^3/(mol*s)'), + n = -2.163, + Ea = (1.195, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2012_Matsugi_C3H3_C7H7_highP""", + longDesc = +u""" +Taken from entry: C3H3 + C7H7 <=> W2 +""", +) + +entry( + index = 46, + label = "C10H10-3 <=> C10H9-2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.431e+15, 's^-1'), n=-0.34, Ea=(77.615, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2012_Matsugi_C3H3_C7H7_highP""", + longDesc = +u""" +Taken from entry: W10 <=> P5 + H +""", +) + +entry( + index = 47, + label = "C10H10-4 <=> C10H9-3 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.081e+15, 's^-1'), n=-0.263, Ea=(86.584, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2012_Matsugi_C3H3_C7H7_highP""", + longDesc = +u""" +Taken from entry: W17 <=> P9 + H +""", +) + +entry( + index = 48, + label = "C10H10-5 <=> C10H9-4 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.899e+16, 's^-1'), n=-0.42, Ea=(88.738, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2012_Matsugi_C3H3_C7H7_highP""", + longDesc = +u""" +Taken from entry: W17 <=> P10 + H +""", +) From 887dcb3f113e243d82e28ed7d0cd3e6395545914 Mon Sep 17 00:00:00 2001 From: zjburas Date: Mon, 27 Nov 2017 23:48:04 -0500 Subject: [PATCH 043/203] Added non-R-add training reactions from 2017_Mebel_C6H4C2H_C2H2_highP library. --- .../intra_H_migration/training/dictionary.txt | 120 ++++++++++++++++++ .../intra_H_migration/training/reactions.py | 41 ++++++ 2 files changed, 161 insertions(+) diff --git a/input/kinetics/families/intra_H_migration/training/dictionary.txt b/input/kinetics/families/intra_H_migration/training/dictionary.txt index bf30901971..fbc0a359e0 100644 --- a/input/kinetics/families/intra_H_migration/training/dictionary.txt +++ b/input/kinetics/families/intra_H_migration/training/dictionary.txt @@ -3022,3 +3022,123 @@ multiplicity 2 18 H u0 p0 c0 {10,S} 19 H u0 p0 c0 {10,S} +C10H7 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {4,B} +2 C u0 p0 c0 {1,B} {5,B} {10,B} +3 C u0 p0 c0 {1,B} {8,B} {12,S} +4 C u0 p0 c0 {1,B} {7,B} {16,S} +5 C u0 p0 c0 {2,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 C u0 p0 c0 {3,B} {9,B} {11,S} +9 *2 C u0 p0 c0 {8,B} {10,B} {17,S} +10 *1 C u1 p0 c0 {2,B} {9,B} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 *3 H u0 p0 c0 {9,S} + +C10H7-2 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {5,B} +2 C u0 p0 c0 {1,B} {4,B} {8,B} +3 C u0 p0 c0 {1,B} {7,B} {15,S} +4 C u0 p0 c0 {2,B} {6,B} {12,S} +5 C u0 p0 c0 {1,B} {9,B} {11,S} +6 C u0 p0 c0 {4,B} {7,B} {13,S} +7 C u0 p0 c0 {3,B} {6,B} {14,S} +8 *2 C u0 p0 c0 {2,B} {10,B} {17,S} +9 C u0 p0 c0 {5,B} {10,B} {16,S} +10 *1 C u1 p0 c0 {8,B} {9,B} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {9,S} +17 *3 H u0 p0 c0 {8,S} + +C10H7-3 +multiplicity 2 +1 *5 C u0 p0 c0 {2,B} {3,S} {4,B} +2 C u0 p0 c0 {1,B} {5,B} {6,S} +3 *4 C u0 p0 c0 {1,S} {7,S} {10,D} +4 *2 C u0 p0 c0 {1,B} {8,B} {11,S} +5 C u0 p0 c0 {2,B} {9,B} {16,S} +6 C u0 p0 c0 {2,S} {7,D} {14,S} +7 C u0 p0 c0 {3,S} {6,D} {15,S} +8 C u0 p0 c0 {4,B} {9,B} {12,S} +9 C u0 p0 c0 {5,B} {8,B} {13,S} +10 *1 C u1 p0 c0 {3,D} {17,S} +11 *3 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {10,S} + +C10H7-4 +multiplicity 2 +1 C u0 p0 c0 {3,B} {4,B} {5,S} +2 *5 C u0 p0 c0 {3,S} {6,S} {9,D} +3 *4 C u0 p0 c0 {1,B} {2,S} {10,B} +4 C u0 p0 c0 {1,B} {7,B} {14,S} +5 C u0 p0 c0 {1,S} {6,D} {12,S} +6 C u0 p0 c0 {2,S} {5,D} {13,S} +7 C u0 p0 c0 {4,B} {8,B} {11,S} +8 C u0 p0 c0 {7,B} {10,B} {15,S} +9 *2 C u0 p0 c0 {2,D} {16,S} {17,S} +10 *1 C u1 p0 c0 {3,B} {8,B} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {8,S} +16 *3 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {9,S} + +C10H7-5 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,S} {4,B} +2 C u0 p0 c0 {1,B} {5,B} {6,S} +3 *4 C u0 p0 c0 {1,S} {7,S} {10,D} +4 C u0 p0 c0 {1,B} {8,B} {11,S} +5 C u0 p0 c0 {2,B} {9,B} {16,S} +6 C u0 p0 c0 {2,S} {7,D} {14,S} +7 *2 C u0 p0 c0 {3,S} {6,D} {15,S} +8 C u0 p0 c0 {4,B} {9,B} {12,S} +9 C u0 p0 c0 {5,B} {8,B} {13,S} +10 *1 C u1 p0 c0 {3,D} {17,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {6,S} +15 *3 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {10,S} + +C10H7-6 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,S} {4,B} +2 C u0 p0 c0 {1,B} {5,B} {8,S} +3 *4 C u0 p0 c0 {1,S} {9,D} {10,S} +4 C u0 p0 c0 {1,B} {6,B} {11,S} +5 C u0 p0 c0 {2,B} {7,B} {14,S} +6 C u0 p0 c0 {4,B} {7,B} {12,S} +7 C u0 p0 c0 {5,B} {6,B} {13,S} +8 C u0 p0 c0 {2,S} {10,D} {15,S} +9 *2 C u0 p0 c0 {3,D} {16,S} {17,S} +10 *1 C u1 p0 c0 {3,S} {8,D} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {8,S} +16 *3 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {9,S} + diff --git a/input/kinetics/families/intra_H_migration/training/reactions.py b/input/kinetics/families/intra_H_migration/training/reactions.py index 609243c491..1d1f83b897 100644 --- a/input/kinetics/families/intra_H_migration/training/reactions.py +++ b/input/kinetics/families/intra_H_migration/training/reactions.py @@ -1056,3 +1056,44 @@ """, ) + + +entry( + index = 76, + label = "C10H7 <=> C10H7-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.843e+08, 's^-1'), n=1.605, Ea=(56.952, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2017_Mebel_C6H4C2H_C2H2_highP""", + longDesc = +u""" +Taken from entry: W2 <=> W4 +""", +) + +entry( + index = 77, + label = "C10H7-3 <=> C10H7-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(24735, 's^-1'), n=2.344, Ea=(38.798, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2017_Mebel_C6H4C2H_C2H2_highP""", + longDesc = +u""" +Taken from entry: W3_6 <=> W5 +""", +) + +entry( + index = 78, + label = "C10H7-5 <=> C10H7-6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(191.5, 's^-1'), n=3.05, Ea=(53.137, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2017_Mebel_C6H4C2H_C2H2_highP""", + longDesc = +u""" +Taken from entry: W3_6 <=> W7 +""", +) + From 9e4506c2569dca2e4d1bf0437dfbb0fd4d8f2eec Mon Sep 17 00:00:00 2001 From: zjburas Date: Mon, 27 Nov 2017 23:57:41 -0500 Subject: [PATCH 044/203] Added non-R-add training reactions from 2017_Mebel_C6H5_C2H2_highP library. --- .../intra_H_migration/training/dictionary.txt | 36 +++++++++++++++++++ .../intra_H_migration/training/reactions.py | 15 ++++++++ 2 files changed, 51 insertions(+) diff --git a/input/kinetics/families/intra_H_migration/training/dictionary.txt b/input/kinetics/families/intra_H_migration/training/dictionary.txt index fbc0a359e0..d457d5727b 100644 --- a/input/kinetics/families/intra_H_migration/training/dictionary.txt +++ b/input/kinetics/families/intra_H_migration/training/dictionary.txt @@ -3142,3 +3142,39 @@ multiplicity 2 16 *3 H u0 p0 c0 {9,S} 17 H u0 p0 c0 {9,S} +C8H7 +multiplicity 2 +1 *5 C u0 p0 c0 {2,B} {3,B} {7,S} +2 *2 C u0 p0 c0 {1,B} {6,B} {11,S} +3 C u0 p0 c0 {1,B} {4,B} {12,S} +4 C u0 p0 c0 {3,B} {5,B} {13,S} +5 C u0 p0 c0 {4,B} {6,B} {10,S} +6 C u0 p0 c0 {2,B} {5,B} {9,S} +7 *4 C u0 p0 c0 {1,S} {8,D} {14,S} +8 *1 C u1 p0 c0 {7,D} {15,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {5,S} +11 *3 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} + +C8H7-2 +multiplicity 2 +1 *4 C u0 p0 c0 {2,B} {5,S} {8,B} +2 C u0 p0 c0 {1,B} {3,B} {10,S} +3 C u0 p0 c0 {2,B} {4,B} {11,S} +4 C u0 p0 c0 {3,B} {6,B} {9,S} +5 *5 C u0 p0 c0 {1,S} {7,D} {12,S} +6 C u0 p0 c0 {4,B} {8,B} {13,S} +7 *2 C u0 p0 c0 {5,D} {14,S} {15,S} +8 *1 C u1 p0 c0 {1,B} {6,B} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 *3 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} + diff --git a/input/kinetics/families/intra_H_migration/training/reactions.py b/input/kinetics/families/intra_H_migration/training/reactions.py index 1d1f83b897..bc2dc34e4b 100644 --- a/input/kinetics/families/intra_H_migration/training/reactions.py +++ b/input/kinetics/families/intra_H_migration/training/reactions.py @@ -1097,3 +1097,18 @@ """, ) + + +entry( + index = 79, + label = "C8H7 <=> C8H7-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.445e+06, 's^-1'), n=1.735, Ea=(23.162, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2017_Mebel_C6H5_C2H2_highP""", + longDesc = +u""" +Taken from entry: W1 <=> W3 +""", +) + From 3923df3e8b2124c6191dea32f2b1561b42efd16f Mon Sep 17 00:00:00 2001 From: zjburas Date: Tue, 28 Nov 2017 00:06:19 -0500 Subject: [PATCH 045/203] Added non-R-add training reactions from kislovB library. --- .../H_Abstraction/training/dictionary.txt | 76 +++++++ .../H_Abstraction/training/reactions.py | 90 ++++++++ .../R_Recombination/training/dictionary.txt | 90 ++++++++ .../R_Recombination/training/reactions.py | 39 ++++ .../intra_H_migration/training/dictionary.txt | 202 ++++++++++++++++++ .../intra_H_migration/training/reactions.py | 67 ++++++ 6 files changed, 564 insertions(+) diff --git a/input/kinetics/families/H_Abstraction/training/dictionary.txt b/input/kinetics/families/H_Abstraction/training/dictionary.txt index ab5041aa89..cb83698c7c 100644 --- a/input/kinetics/families/H_Abstraction/training/dictionary.txt +++ b/input/kinetics/families/H_Abstraction/training/dictionary.txt @@ -3180,3 +3180,79 @@ multiplicity 2 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} + +C9H8 +1 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 *1 C u0 p0 c0 {2,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {17,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 *2 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {9,S} + +C9H7 +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {7,B} +3 C u0 p0 c0 {2,B} {4,B} {14,S} +4 C u0 p0 c0 {3,B} {5,B} {13,S} +5 C u0 p0 c0 {4,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {15,S} +7 *3 C u1 p0 c0 {2,B} {6,B} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {16,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {9,S} + +C9H8-2 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 *1 C u0 p0 c0 {1,B} {4,B} {10,S} +3 C u0 p0 c0 {1,B} {6,B} {14,S} +4 C u0 p0 c0 {2,B} {5,B} {11,S} +5 C u0 p0 c0 {4,B} {6,B} {12,S} +6 C u0 p0 c0 {3,B} {5,B} {13,S} +7 C u0 p0 c0 {1,S} {9,D} {15,S} +8 C u0 p0 c0 {9,D} {16,S} {17,S} +9 C u0 p0 c0 {7,D} {8,D} +10 *2 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} + +C9H7-2 +multiplicity 2 +1 C u0 p0 c0 {2,B} {5,S} {8,B} +2 C u0 p0 c0 {1,B} {3,B} {12,S} +3 C u0 p0 c0 {2,B} {4,B} {11,S} +4 C u0 p0 c0 {3,B} {6,B} {10,S} +5 C u0 p0 c0 {1,S} {9,D} {14,S} +6 C u0 p0 c0 {4,B} {8,B} {13,S} +7 C u0 p0 c0 {9,D} {15,S} {16,S} +8 *3 C u1 p0 c0 {1,B} {6,B} +9 C u0 p0 c0 {5,D} {7,D} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} diff --git a/input/kinetics/families/H_Abstraction/training/reactions.py b/input/kinetics/families/H_Abstraction/training/reactions.py index 0560df2f92..a9c65971d2 100644 --- a/input/kinetics/families/H_Abstraction/training/reactions.py +++ b/input/kinetics/families/H_Abstraction/training/reactions.py @@ -3856,3 +3856,93 @@ """, ) +entry( + index = 1283, + label = "C6H6 + CH3_p23 <=> CH4b + C6H5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5151, 'cm^3/(mol*s)'), + n = 2.896, + Ea = (15.308, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: kislovB""", + longDesc = +u""" +Taken from entry: benzene_1 + methyl_7 <=> phenyl_16 + CH4_26 +""", +) + +entry( + index = 1284, + label = "C7H8 + H <=> H2 + C7H7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.152e+06, 'cm^3/(mol*s)'), + n = 1.985, + Ea = (6.175, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: kislovB""", + longDesc = +u""" +Taken from entry: C7H8_17 + H_15 <=> C7H7_10 + H2_23 +""", +) + +entry( + index = 1285, + label = "C7H8-2 + H <=> H2 + C7H7-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.738e+07, 'cm^3/(mol*s)'), + n = 1.889, + Ea = (15.461, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: kislovB""", + longDesc = +u""" +Taken from entry: C7H8_17 + H_15 <=> C7H7_11 + H2_23 +""", +) + +entry( + index = 1286, + label = "C9H8 + H <=> H2 + C9H7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.54e+07, 'cm^3/(mol*s)'), + n = 1.901, + Ea = (15.418, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: kislovB""", + longDesc = +u""" +Taken from entry: C9H8_20 + H_15 <=> C9H7_18 + H2_23 +""", +) + +entry( + index = 1287, + label = "C9H8-2 + H <=> H2 + C9H7-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.725e+07, 'cm^3/(mol*s)'), + n = 1.892, + Ea = (16.619, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: kislovB""", + longDesc = +u""" +Taken from entry: C9H8_21 + H_15 <=> C9H7_22 + H2_23 +""", +) + diff --git a/input/kinetics/families/R_Recombination/training/dictionary.txt b/input/kinetics/families/R_Recombination/training/dictionary.txt index 7b492beab2..ed0ac35d50 100644 --- a/input/kinetics/families/R_Recombination/training/dictionary.txt +++ b/input/kinetics/families/R_Recombination/training/dictionary.txt @@ -897,3 +897,93 @@ multiplicity 2 17 H u0 p0 c0 {9,S} 18 H u0 p0 c0 {10,S} 19 H u0 p0 c0 {10,S} + +C6H5 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {8,S} +2 C u0 p0 c0 {1,B} {4,B} {7,S} +3 C u0 p0 c0 {1,B} {5,B} {9,S} +4 C u0 p0 c0 {2,B} {6,B} {10,S} +5 C u0 p0 c0 {3,B} {6,B} {11,S} +6 * C u1 p0 c0 {4,B} {5,B} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +C9H8 +1 *2 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {6,B} {15,S} +4 C u0 p0 c0 {2,B} {7,B} {16,S} +5 C u0 p0 c0 {6,B} {7,B} {13,S} +6 C u0 p0 c0 {3,B} {5,B} {12,S} +7 C u0 p0 c0 {4,B} {5,B} {14,S} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {17,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {9,S} + +C9H8-2 +1 *1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {5,B} {13,S} +3 C u0 p0 c0 {1,B} {6,B} {14,S} +4 C u0 p0 c0 {5,B} {6,B} {11,S} +5 C u0 p0 c0 {2,B} {4,B} {10,S} +6 C u0 p0 c0 {3,B} {4,B} {12,S} +7 *2 C u0 p0 c0 {1,S} {9,D} {15,S} +8 C u0 p0 c0 {9,D} {16,S} {17,S} +9 C u0 p0 c0 {7,D} {8,D} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} + +C9H7 +multiplicity 2 +1 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {8,S} +4 C u0 p0 c0 {2,B} {6,B} {12,S} +5 C u0 p0 c0 {3,B} {7,B} {15,S} +6 C u0 p0 c0 {4,B} {7,B} {13,S} +7 C u0 p0 c0 {5,B} {6,B} {14,S} +8 C u0 p0 c0 {3,S} {9,D} {16,S} +9 * C u1 p0 c0 {1,S} {8,D} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {8,S} + +C9H8-3 +1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {5,B} +3 C u0 p0 c0 {2,B} {6,S} {7,B} +4 *1 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {2,B} {8,B} {13,S} +6 C u0 p0 c0 {3,S} {4,D} {17,S} +7 C u0 p0 c0 {3,B} {9,B} {16,S} +8 C u0 p0 c0 {5,B} {9,B} {14,S} +9 C u0 p0 c0 {7,B} {8,B} {15,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 *2 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {6,S} diff --git a/input/kinetics/families/R_Recombination/training/reactions.py b/input/kinetics/families/R_Recombination/training/reactions.py index c786149d8d..3200c47b7b 100644 --- a/input/kinetics/families/R_Recombination/training/reactions.py +++ b/input/kinetics/families/R_Recombination/training/reactions.py @@ -725,3 +725,42 @@ Taken from entry: W17 <=> P10 + H """, ) + +entry( + index = 49, + label = "C6H5 + C3H3 <=> C9H8", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: kislovB""", + longDesc = +u""" +Taken from entry: phenyl_16 + C3H3_9 <=> C9H8_20 +""", +) + +entry( + index = 50, + label = "C6H5 + C3H3-2 <=> C9H8-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: kislovB""", + longDesc = +u""" +Taken from entry: phenyl_16 + C3H3_9 <=> C9H8_21 +""", +) + +entry( + index = 51, + label = "C9H7 + H <=> C9H8-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: kislovB""", + longDesc = +u""" +Taken from entry: C9H7_19 + H_15 <=> indene_25 +""", +) diff --git a/input/kinetics/families/intra_H_migration/training/dictionary.txt b/input/kinetics/families/intra_H_migration/training/dictionary.txt index d457d5727b..be39d316b8 100644 --- a/input/kinetics/families/intra_H_migration/training/dictionary.txt +++ b/input/kinetics/families/intra_H_migration/training/dictionary.txt @@ -3178,3 +3178,205 @@ multiplicity 2 14 *3 H u0 p0 c0 {7,S} 15 H u0 p0 c0 {7,S} +C7H7-9 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 *4 C u0 p0 c0 {1,S} {3,B} {7,B} +3 C u0 p0 c0 {2,B} {4,B} {11,S} +4 C u0 p0 c0 {3,B} {5,B} {12,S} +5 C u0 p0 c0 {4,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 *1 C u1 p0 c0 {2,B} {6,B} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + +C7H7-10 +multiplicity 2 +1 *4 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {9,S} +3 *2 C u0 p0 c0 {1,B} {6,B} {8,S} +4 C u0 p0 c0 {2,B} {5,B} {10,S} +5 C u0 p0 c0 {4,B} {6,B} {11,S} +6 C u0 p0 c0 {3,B} {5,B} {12,S} +7 *1 C u1 p0 c0 {1,S} {13,S} {14,S} +8 *3 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} + +C9H9-25 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {11,S} +3 *2 C u0 p0 c0 {1,S} {9,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {8,D} {15,S} +5 C u0 p0 c0 {2,S} {7,D} {14,S} +6 C u0 p0 c0 {2,S} {9,D} {18,S} +7 C u0 p0 c0 {5,D} {8,S} {16,S} +8 C u0 p0 c0 {4,D} {7,S} {17,S} +9 *1 C u1 p0 c0 {3,S} {6,D} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 *3 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {6,S} + +C9H9-26 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {11,S} +3 *1 C u1 p0 c0 {1,S} {7,S} {12,S} +4 C u0 p0 c0 {1,S} {9,D} {14,S} +5 C u0 p0 c0 {2,S} {8,D} {13,S} +6 C u0 p0 c0 {2,S} {7,D} {15,S} +7 *2 C u0 p0 c0 {3,S} {6,D} {16,S} +8 C u0 p0 c0 {5,D} {9,S} {17,S} +9 C u0 p0 c0 {4,D} {8,S} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 *3 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} + +C9H9-27 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {11,S} +3 C u0 p0 c0 {2,S} {8,D} {12,S} +4 C u0 p0 c0 {1,S} {9,D} {13,S} +5 *1 C u1 p0 c0 {1,S} {7,S} {14,S} +6 C u0 p0 c0 {2,S} {7,D} {15,S} +7 C u0 p0 c0 {5,S} {6,D} {18,S} +8 C u0 p0 c0 {3,D} {9,S} {16,S} +9 C u0 p0 c0 {4,D} {8,S} {17,S} +10 *3 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {7,S} + +C9H9-28 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {10,S} +2 *2 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {7,S} +4 C u0 p0 c0 {1,S} {6,D} {14,S} +5 C u0 p0 c0 {1,S} {8,D} {13,S} +6 C u0 p0 c0 {2,S} {4,D} {15,S} +7 C u0 p0 c0 {3,S} {9,D} {16,S} +8 C u0 p0 c0 {5,D} {9,S} {17,S} +9 C u0 p0 c0 {7,D} {8,S} {18,S} +10 H u0 p0 c0 {1,S} +11 *3 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} + +C9H9-29 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {11,S} +3 C u0 p0 c0 {1,S} {9,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {8,D} {15,S} +5 C u0 p0 c0 {2,S} {7,D} {14,S} +6 *2 C u0 p0 c0 {2,S} {9,D} {18,S} +7 C u0 p0 c0 {5,D} {8,S} {16,S} +8 C u0 p0 c0 {4,D} {7,S} {17,S} +9 *1 C u1 p0 c0 {3,S} {6,D} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 *3 H u0 p0 c0 {6,S} + +C9H9-30 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {11,S} +3 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {8,D} {15,S} +5 C u0 p0 c0 {2,S} {7,D} {14,S} +6 *2 C u0 p0 c0 {3,S} {9,D} {18,S} +7 C u0 p0 c0 {5,D} {8,S} {16,S} +8 C u0 p0 c0 {4,D} {7,S} {17,S} +9 *1 C u1 p0 c0 {2,S} {6,D} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 *3 H u0 p0 c0 {6,S} + +C9H9-31 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 *2 C u0 p0 c0 {1,S} {5,S} {9,S} {11,S} +3 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {8,D} {15,S} +5 C u0 p0 c0 {2,S} {7,D} {14,S} +6 C u0 p0 c0 {3,S} {9,D} {18,S} +7 C u0 p0 c0 {5,D} {8,S} {16,S} +8 C u0 p0 c0 {4,D} {7,S} {17,S} +9 *1 C u1 p0 c0 {2,S} {6,D} +10 H u0 p0 c0 {1,S} +11 *3 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {6,S} + +C9H9-32 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 *1 C u1 p0 c0 {1,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {8,D} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 *2 C u0 p0 c0 {3,S} {5,D} {15,S} +7 C u0 p0 c0 {3,S} {9,D} {16,S} +8 C u0 p0 c0 {4,D} {9,S} {18,S} +9 C u0 p0 c0 {7,D} {8,S} {17,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 *3 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {8,S} + diff --git a/input/kinetics/families/intra_H_migration/training/reactions.py b/input/kinetics/families/intra_H_migration/training/reactions.py index bc2dc34e4b..95f998e61c 100644 --- a/input/kinetics/families/intra_H_migration/training/reactions.py +++ b/input/kinetics/families/intra_H_migration/training/reactions.py @@ -1112,3 +1112,70 @@ """, ) + + +entry( + index = 80, + label = "C7H7-9 <=> C7H7-10", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.712e+10, 's^-1'), n=0.722, Ea=(41.878, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: kislovB""", + longDesc = +u""" +Taken from entry: C7H7_11 <=> C7H7_10 +""", +) + +entry( + index = 81, + label = "C9H9-25 <=> C9H9-26", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.527e+10, 's^-1'), n=0.853, Ea=(47.848, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: kislovB""", + longDesc = +u""" +Taken from entry: C9H9_3 <=> C9H9_24 +""", +) + +entry( + index = 82, + label = "C9H9-27 <=> C9H9-28", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.438e+10, 's^-1'), n=0.625, Ea=(38.324, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: kislovB""", + longDesc = +u""" +Taken from entry: C9H9_24 <=> C9H9_14 +""", +) + +entry( + index = 83, + label = "C9H9-29 <=> C9H9-30", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.231e+11, 's^-1'), n=0.765, Ea=(55.941, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: kislovB""", + longDesc = +u""" +Taken from entry: C9H9_3 <=> C9H9_4 +""", +) + +entry( + index = 84, + label = "C9H9-31 <=> C9H9-32", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.677e+10, 's^-1'), n=0.839, Ea=(43.638, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: kislovB""", + longDesc = +u""" +Taken from entry: C9H9_4 <=> C9H9_5 +""", +) + From 0f719cba5037b4bdfe5f05b8082b649e9f9eb0e0 Mon Sep 17 00:00:00 2001 From: laitcl Date: Fri, 9 Feb 2018 15:34:32 -0500 Subject: [PATCH 046/203] Training Reactions Added to intra_H_Migration Training reactions index 85 through 117 added to intra_H_migration Data source from Wang, Villano, and Dean, "The Impact of Resonance Stabilization on the Intramolecular Hydrogen-Atom Shift Reactions of Hydrocarbon Radicals", ChemPhysChem, 2015. Few rules were used while adding training reactions: 1. Article reports A factors on a per hydrogen basis, as well as the number of possible hydrogen donors. All A-factors are multiplied by the number of hydrogens and degeneracy properly reported so that accurate rates are used in the event where an exact match takes place. 2. Symmetric reactions (with identical reactants and products) were reported with an A factor that is a factor of two slower in the source article, because of the symmetrical reaction coordinate around the transition state. All symmetric reaction rates have their A factors multiplied by 2. 3. Some reactants have identical resonance isomers. Reactions containing these reactants had their degeneracy and A factor multiplied by 2. --- .../intra_H_migration/training/dictionary.txt | 1322 +++++++++++++++++ .../intra_H_migration/training/reactions.py | 992 +++++++++++++ 2 files changed, 2314 insertions(+) diff --git a/input/kinetics/families/intra_H_migration/training/dictionary.txt b/input/kinetics/families/intra_H_migration/training/dictionary.txt index be39d316b8..1704ef0e7b 100644 --- a/input/kinetics/families/intra_H_migration/training/dictionary.txt +++ b/input/kinetics/families/intra_H_migration/training/dictionary.txt @@ -3380,3 +3380,1325 @@ multiplicity 2 17 H u0 p0 c0 {9,S} 18 H u0 p0 c0 {8,S} +C:CC[CH2] +multiplicity 2 +1 C u0 p0 c0 {2,D} {7,S} {8,S} +2 C u0 p0 c0 {1,D} {3,S} {9,S} +3 *2 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +4 *1 C u1 p0 c0 {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 *3 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +C:C[CH]C +multiplicity 2 +1 C u0 p0 c0 {2,D} {6,S} {7,S} +2 C u0 p0 c0 {1,D} {3,S} {8,S} +3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 *1 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 *3 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +C:CCC[CH2] +multiplicity 2 +1 C u0 p0 c0 {2,D} {8,S} {9,S} +2 C u0 p0 c0 {1,D} {3,S} {10,S} +3 *2 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +4 *4 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 *1 C u1 p0 c0 {4,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 *3 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +C:C[CH]CC +multiplicity 2 +1 C u0 p0 c0 {2,D} {7,S} {8,S} +2 C u0 p0 c0 {1,D} {3,S} {9,S} +3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 *4 C u0 p0 c0 {3,S} {6,S} {10,S} {11,S} +6 *1 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 *3 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +C:CCCC[CH2] +multiplicity 2 +1 C u0 p0 c0 {2,D} {9,S} {10,S} +2 C u0 p0 c0 {1,D} {3,S} {11,S} +3 *2 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +4 *5 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} +6 *1 C u1 p0 c0 {5,S} {7,S} {8,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 *3 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} + +C:C[CH]CCC +multiplicity 2 +1 C u0 p0 c0 {2,D} {8,S} {9,S} +2 C u0 p0 c0 {1,D} {3,S} {10,S} +3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 *5 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {13,S} {14,S} +7 *1 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 *3 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} + +C:CCCCC[CH2] +multiplicity 2 +1 C u0 p0 c0 {2,D} {10,S} {11,S} +2 C u0 p0 c0 {1,D} {3,S} {12,S} +3 *2 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +4 *5 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} +5 *6 C u0 p0 c0 {4,S} {6,S} {17,S} {18,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {19,S} {20,S} +7 *1 C u1 p0 c0 {6,S} {8,S} {9,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 *3 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} + +C:C[CH]CCCC +multiplicity 2 +1 C u0 p0 c0 {2,D} {9,S} {10,S} +2 C u0 p0 c0 {1,D} {3,S} {11,S} +3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 *6 C u0 p0 c0 {3,S} {6,S} {12,S} {13,S} +6 *5 C u0 p0 c0 {5,S} {7,S} {14,S} {15,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {16,S} {17,S} +8 *1 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 *3 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} + +C:CCCCCC[CH2] +multiplicity 2 +1 C u0 p0 c0 {2,D} {11,S} {12,S} +2 C u0 p0 c0 {1,D} {3,S} {13,S} +3 *2 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} +4 *5 C u0 p0 c0 {3,S} {5,S} {16,S} {17,S} +5 *7 C u0 p0 c0 {4,S} {6,S} {18,S} {19,S} +6 *6 C u0 p0 c0 {5,S} {7,S} {20,S} {21,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {22,S} {23,S} +8 *1 C u1 p0 c0 {7,S} {9,S} {10,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 *3 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} + +C:C[CH]CCCCC +multiplicity 2 +1 C u0 p0 c0 {2,D} {10,S} {11,S} +2 C u0 p0 c0 {1,D} {3,S} {12,S} +3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 *5 C u0 p0 c0 {3,S} {6,S} {13,S} {14,S} +6 *7 C u0 p0 c0 {5,S} {7,S} {15,S} {16,S} +7 *6 C u0 p0 c0 {6,S} {8,S} {17,S} {18,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {19,S} {20,S} +9 *1 C u0 p0 c0 {8,S} {21,S} {22,S} {23,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 *3 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} + +C:C(C)C[CH2] +multiplicity 2 +1 C u0 p0 c0 {2,D} {8,S} {9,S} +2 *5 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *2 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +4 *4 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +5 *1 C u1 p0 c0 {4,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 *3 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +C:C([CH2])CC +multiplicity 2 +1 C u0 p0 c0 {2,D} {8,S} {9,S} +2 *5 C u0 p0 c0 {1,D} {3,S} {6,S} +3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *4 C u0 p0 c0 {2,S} {7,S} {10,S} {11,S} +7 *1 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 *3 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} + +C:C(C)CC[CH2] +multiplicity 2 +1 C u0 p0 c0 {2,D} {9,S} {10,S} +2 *5 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *2 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +4 *6 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} +6 *1 C u1 p0 c0 {5,S} {7,S} {8,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 *3 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} + +C:C([CH2])CCC +multiplicity 2 +1 C u0 p0 c0 {2,D} {9,S} {10,S} +2 *5 C u0 p0 c0 {1,D} {3,S} {6,S} +3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *6 C u0 p0 c0 {2,S} {7,S} {11,S} {12,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {13,S} {14,S} +8 *1 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 *3 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} + +C:C(C)CCC[CH2] +multiplicity 2 +1 C u0 p0 c0 {2,D} {10,S} {11,S} +2 *5 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *2 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +4 *7 C u0 p0 c0 {2,S} {5,S} {15,S} {16,S} +5 *6 C u0 p0 c0 {4,S} {6,S} {17,S} {18,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {19,S} {20,S} +7 *1 C u1 p0 c0 {6,S} {8,S} {9,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 *3 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} + +C:C([CH2])CCCC +multiplicity 2 +1 C u0 p0 c0 {2,D} {10,S} {11,S} +2 *5 C u0 p0 c0 {1,D} {3,S} {6,S} +3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *7 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} +7 *6 C u0 p0 c0 {6,S} {8,S} {14,S} {15,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {16,S} {17,S} +9 *1 C u0 p0 c0 {8,S} {18,S} {19,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} + +CC:CC[CH2] +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 *5 C u0 p0 c0 {1,S} {3,D} {11,S} +3 *6 C u0 p0 c0 {2,D} {4,S} {12,S} +4 *4 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 *1 C u1 p0 c0 {4,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +[CH2]C:CCC +multiplicity 2 +1 *2 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *5 C u0 p0 c0 {1,S} {5,D} {8,S} +5 *6 C u0 p0 c0 {4,D} {6,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} +7 *1 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} + +CC:CCC[CH2] +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +2 *5 C u0 p0 c0 {1,S} {3,D} {12,S} +3 *7 C u0 p0 c0 {2,D} {4,S} {13,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} +6 *1 C u1 p0 c0 {5,S} {7,S} {8,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} + +[CH2]C:CCCC +multiplicity 2 +1 *2 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *5 C u0 p0 c0 {1,S} {5,D} {9,S} +5 *7 C u0 p0 c0 {4,D} {6,S} {10,S} +6 *6 C u0 p0 c0 {5,S} {7,S} {11,S} {12,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {13,S} {14,S} +8 *1 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 *3 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} + +C:C([CH2])CC:C +multiplicity 2 +1 C u0 p0 c0 {2,D} {9,S} {10,S} +2 *4 C u0 p0 c0 {1,D} {3,S} {6,S} +3 *1 C u1 p0 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *2 C u0 p0 c0 {2,S} {7,S} {11,S} {12,S} +7 C u0 p0 c0 {6,S} {8,D} {13,S} +8 C u0 p0 c0 {7,D} {14,S} {15,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 *3 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} + +C:C(C)[CH]C:C +multiplicity 2 +1 C u0 p0 c0 {2,D} {8,S} {9,S} +2 *4 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +4 *2 C u1 p0 c0 {2,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 C u0 p0 c0 {4,S} {7,D} {13,S} +7 C u0 p0 c0 {6,D} {14,S} {15,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 *3 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} + +C:CCC:C[CH2] +multiplicity 2 +1 C u0 p0 c0 {2,D} {9,S} {10,S} +2 C u0 p0 c0 {1,D} {3,S} {11,S} +3 *2 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +4 *5 C u0 p0 c0 {3,S} {5,D} {14,S} +5 *4 C u0 p0 c0 {4,D} {6,S} {15,S} +6 *1 C u1 p0 c0 {5,S} {7,S} {8,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 *3 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} + +C:C[CH]C:CC +multiplicity 2 +1 C u0 p0 c0 {2,D} {8,S} {9,S} +2 C u0 p0 c0 {1,D} {3,S} {10,S} +3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 *5 C u0 p0 c0 {3,S} {6,D} {11,S} +6 *4 C u0 p0 c0 {5,D} {7,S} {12,S} +7 *1 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 *3 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} + +C:C([CH2])C:CC +multiplicity 2 +1 C u0 p0 c0 {2,D} {9,S} {10,S} +2 *4 C u0 p0 c0 {1,D} {3,S} {6,S} +3 *1 C u1 p0 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *6 C u0 p0 c0 {2,S} {7,D} {11,S} +7 *5 C u0 p0 c0 {6,D} {8,S} {12,S} +8 *2 C u0 p0 c0 {7,S} {13,S} {14,S} {15,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 *3 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} + +C:C(C)C:C[CH2] +multiplicity 2 +1 C u0 p0 c0 {2,D} {9,S} {10,S} +2 *4 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +4 *6 C u0 p0 c0 {2,S} {5,D} {14,S} +5 *5 C u0 p0 c0 {4,D} {6,S} {15,S} +6 *2 C u1 p0 c0 {5,S} {7,S} {8,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 *3 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} + +C:C(C)[CH2] +multiplicity 2 +1 C u0 p0 c0 {2,D} {7,S} {8,S} +2 *4 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *2 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 *1 C u1 p0 c0 {2,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 *3 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +C:C([CH2])C +multiplicity 2 +1 C u0 p0 c0 {2,D} {7,S} {8,S} +2 *4 C u0 p0 c0 {1,D} {3,S} {6,S} +3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *1 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} + +C:C([CH2])CCC:C +multiplicity 2 +1 C u0 p0 c0 {2,D} {10,S} {11,S} +2 *4 C u0 p0 c0 {1,D} {3,S} {6,S} +3 *1 C u1 p0 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *5 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} +7 *2 C u0 p0 c0 {6,S} {8,S} {14,S} {15,S} +8 C u0 p0 c0 {7,S} {9,D} {16,S} +9 C u0 p0 c0 {8,D} {17,S} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 *3 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} + +C:C(C)C[CH]C:C +multiplicity 2 +1 C u0 p0 c0 {2,D} {9,S} {10,S} +2 *4 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +5 *2 C u1 p0 c0 {4,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 C u0 p0 c0 {5,S} {8,D} {16,S} +8 C u0 p0 c0 {7,D} {17,S} {18,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 *3 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} + +C:C([CH2])CCCC:C +multiplicity 2 +1 C u0 p0 c0 {2,D} {11,S} {12,S} +2 *4 C u0 p0 c0 {1,D} {3,S} {6,S} +3 *1 C u1 p0 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *6 C u0 p0 c0 {2,S} {7,S} {13,S} {14,S} +7 *5 C u0 p0 c0 {6,S} {8,S} {15,S} {16,S} +8 *2 C u0 p0 c0 {7,S} {9,S} {17,S} {18,S} +9 C u0 p0 c0 {8,S} {10,D} {19,S} +10 C u0 p0 c0 {9,D} {20,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 *3 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} + +C:C(C)CC[CH]C:C +multiplicity 2 +1 C u0 p0 c0 {2,D} {10,S} {11,S} +2 *4 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +4 *6 C u0 p0 c0 {2,S} {5,S} {15,S} {16,S} +5 *5 C u0 p0 c0 {4,S} {6,S} {17,S} {18,S} +6 *2 C u1 p0 c0 {5,S} {7,S} {8,S} +7 H u0 p0 c0 {6,S} +8 C u0 p0 c0 {6,S} {9,D} {19,S} +9 C u0 p0 c0 {8,D} {20,S} {21,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 *3 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {9,S} + +C:C([CH2])CCCCC:C +multiplicity 2 +1 C u0 p0 c0 {2,D} {12,S} {13,S} +2 *4 C u0 p0 c0 {1,D} {3,S} {6,S} +3 *1 C u1 p0 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *6 C u0 p0 c0 {2,S} {7,S} {14,S} {15,S} +7 *7 C u0 p0 c0 {6,S} {8,S} {16,S} {17,S} +8 *5 C u0 p0 c0 {7,S} {9,S} {18,S} {19,S} +9 *2 C u0 p0 c0 {8,S} {10,S} {20,S} {21,S} +10 C u0 p0 c0 {9,S} {11,D} {22,S} +11 C u0 p0 c0 {10,D} {23,S} {24,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 *3 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {11,S} + +C:C(C)CCC[CH]C:C +multiplicity 2 +1 C u0 p0 c0 {2,D} {11,S} {12,S} +2 *4 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +4 *6 C u0 p0 c0 {2,S} {5,S} {16,S} {17,S} +5 *7 C u0 p0 c0 {4,S} {6,S} {18,S} {19,S} +6 *5 C u0 p0 c0 {5,S} {7,S} {20,S} {21,S} +7 *2 C u1 p0 c0 {6,S} {8,S} {9,S} +8 H u0 p0 c0 {7,S} +9 C u0 p0 c0 {7,S} {10,D} {22,S} +10 C u0 p0 c0 {9,D} {23,S} {24,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 *3 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {10,S} + +CC:C[CH2] +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *5 C u0 p0 c0 {1,S} {3,D} {10,S} +3 *4 C u0 p0 c0 {2,D} {4,S} {11,S} +4 *1 C u1 p0 c0 {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} + +[CH2]C:CC +multiplicity 2 +1 *2 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *5 C u0 p0 c0 {1,S} {5,D} {7,S} +5 *4 C u0 p0 c0 {4,D} {6,S} {8,S} +6 *1 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} + +C:CCCC:C[CH2] +multiplicity 2 +1 C u0 p0 c0 {2,D} {10,S} {11,S} +2 C u0 p0 c0 {1,D} {3,S} {12,S} +3 *2 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +4 *5 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} +5 *6 C u0 p0 c0 {4,S} {6,D} {17,S} +6 *4 C u0 p0 c0 {5,D} {7,S} {18,S} +7 *1 C u1 p0 c0 {6,S} {8,S} {9,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 *3 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} + + +C:C[CH]CC:CC +multiplicity 2 +1 C u0 p0 c0 {2,D} {9,S} {10,S} +2 C u0 p0 c0 {1,D} {3,S} {11,S} +3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 *5 C u0 p0 c0 {3,S} {6,S} {12,S} {13,S} +6 *6 C u0 p0 c0 {5,S} {7,D} {14,S} +7 *4 C u0 p0 c0 {6,D} {8,S} {15,S} +8 *1 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 *3 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} + +C:CCCCC:C[CH2] +multiplicity 2 +1 C u0 p0 c0 {2,D} {11,S} {12,S} +2 C u0 p0 c0 {1,D} {3,S} {13,S} +3 *2 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} +4 *5 C u0 p0 c0 {3,S} {5,S} {16,S} {17,S} +5 *7 C u0 p0 c0 {4,S} {6,S} {18,S} {19,S} +6 *6 C u0 p0 c0 {5,S} {7,D} {20,S} +7 *4 C u0 p0 c0 {6,D} {8,S} {21,S} +8 *1 C u1 p0 c0 {7,S} {9,S} {10,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 *3 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} + +C:C[CH]CCC:CC +multiplicity 2 +1 C u0 p0 c0 {2,D} {10,S} {11,S} +2 C u0 p0 c0 {1,D} {3,S} {12,S} +3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 *5 C u0 p0 c0 {3,S} {6,S} {13,S} {14,S} +6 *7 C u0 p0 c0 {5,S} {7,S} {15,S} {16,S} +7 *6 C u0 p0 c0 {6,S} {8,D} {17,S} +8 *4 C u0 p0 c0 {7,D} {9,S} {18,S} +9 *1 C u0 p0 c0 {8,S} {19,S} {20,S} {21,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 *3 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {9,S} + +C:C([CH2])CC:CC +multiplicity 2 +1 C u0 p0 c0 {2,D} {10,S} {11,S} +2 *4 C u0 p0 c0 {1,D} {3,S} {6,S} +3 *1 C u1 p0 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *6 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} +7 *7 C u0 p0 c0 {6,S} {8,D} {14,S} +8 *5 C u0 p0 c0 {7,D} {9,S} {15,S} +9 *2 C u0 p0 c0 {8,S} {16,S} {17,S} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 *3 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} + +C:C(C)CC:C[CH2] +multiplicity 2 +1 C u0 p0 c0 {2,D} {10,S} {11,S} +2 *4 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +4 *6 C u0 p0 c0 {2,S} {5,S} {15,S} {16,S} +5 *7 C u0 p0 c0 {4,S} {6,D} {17,S} +6 *5 C u0 p0 c0 {5,D} {7,S} {18,S} +7 *2 C u1 p0 c0 {6,S} {8,S} {9,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 *3 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} + +C[CH2] +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} + +[CH2]C +multiplicity 2 +1 *2 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 *3 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} + +CCC[CH2]-1 +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 *2 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +4 *1 C u1 p0 c0 {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 *3 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} + +CC[CH]C +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 *1 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 *3 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +CC[CH2] +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 *1 C u1 p0 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} + +[CH2]CC +multiplicity 2 +1 *2 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 *1 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + +CCCC[CH2] +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +3 *2 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +4 *4 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} +5 *1 C u1 p0 c0 {4,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 *3 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} + +CC[CH]CC +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 *4 C u0 p0 c0 {3,S} {6,S} {12,S} {13,S} +6 *1 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 *3 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +CCC[CH2]-2 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *5 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +4 *1 C u1 p0 c0 {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} + +[CH2]CCC +multiplicity 2 +1 *2 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *5 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {9,S} {10,S} +6 *1 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 *3 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} + +CCCCCCC[CH2]-1 +multiplicity 2 +1 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} +3 C u0 p0 c0 {2,S} {4,S} {16,S} {17,S} +4 C u0 p0 c0 {3,S} {5,S} {18,S} {19,S} +5 *2 C u0 p0 c0 {4,S} {6,S} {20,S} {21,S} +6 *5 C u0 p0 c0 {5,S} {7,S} {22,S} {23,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {24,S} {25,S} +8 *1 C u1 p0 c0 {7,S} {9,S} {10,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 *3 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} + +CCCC[CH]CCC +multiplicity 2 +1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +3 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} +4 C u0 p0 c0 {3,S} {5,S} {17,S} {18,S} +5 *2 C u1 p0 c0 {4,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 *5 C u0 p0 c0 {5,S} {8,S} {19,S} {20,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {21,S} {22,S} +9 *1 C u0 p0 c0 {8,S} {23,S} {24,S} {25,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 *3 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} + +CCCC[CH2]-2 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 *5 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +3 *6 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +4 *4 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} +5 *1 C u1 p0 c0 {4,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} + + +[CH2]CCCC +multiplicity 2 +1 *2 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *5 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 *6 C u0 p0 c0 {4,S} {6,S} {10,S} {11,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {12,S} {13,S} +7 *1 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 *3 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +CCCCC[CH2]-1 +multiplicity 2 +1 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {16,S} {17,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {18,S} {19,S} +6 *1 C u1 p0 c0 {5,S} {7,S} {8,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 *3 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} + +C[CH]CCCC +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +5 *6 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {15,S} {16,S} +7 *1 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 *3 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} + +CCCCC[CH2]-2 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +2 *5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +3 *7 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {16,S} {17,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {18,S} {19,S} +6 *1 C u1 p0 c0 {5,S} {7,S} {8,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} + +[CH2]CCCCC +multiplicity 2 +1 *2 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *5 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +5 *7 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} +6 *6 C u0 p0 c0 {5,S} {7,S} {13,S} {14,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {15,S} {16,S} +8 *1 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 *3 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} + +CCCCCC[CH2]-1 +multiplicity 2 +1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} +4 *7 C u0 p0 c0 {3,S} {5,S} {17,S} {18,S} +5 *6 C u0 p0 c0 {4,S} {6,S} {19,S} {20,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {21,S} {22,S} +7 *1 C u1 p0 c0 {6,S} {8,S} {9,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 *3 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} + +C[CH]CCCCC +multiplicity 2 +1 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +5 *7 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} +6 *6 C u0 p0 c0 {5,S} {7,S} {16,S} {17,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {18,S} {19,S} +8 *1 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 *3 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} + +CCCCCC[CH2]-2 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +3 *8 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} +4 *7 C u0 p0 c0 {3,S} {5,S} {17,S} {18,S} +5 *6 C u0 p0 c0 {4,S} {6,S} {19,S} {20,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {21,S} {22,S} +7 *1 C u1 p0 c0 {6,S} {8,S} {9,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} + +[CH2]CCCCCC +multiplicity 2 +1 *2 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *5 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +5 *8 C u0 p0 c0 {4,S} {6,S} {12,S} {13,S} +6 *7 C u0 p0 c0 {5,S} {7,S} {14,S} {15,S} +7 *6 C u0 p0 c0 {6,S} {8,S} {16,S} {17,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {18,S} {19,S} +9 *1 C u0 p0 c0 {8,S} {20,S} {21,S} {22,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 *3 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} + +CCCCCCC[CH2]-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {16,S} {17,S} +4 *8 C u0 p0 c0 {3,S} {5,S} {18,S} {19,S} +5 *7 C u0 p0 c0 {4,S} {6,S} {20,S} {21,S} +6 *6 C u0 p0 c0 {5,S} {7,S} {22,S} {23,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {24,S} {25,S} +8 *1 C u1 p0 c0 {7,S} {9,S} {10,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 *3 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} + +C[CH]CCCCCC +multiplicity 2 +1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +5 *8 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} +6 *7 C u0 p0 c0 {5,S} {7,S} {17,S} {18,S} +7 *6 C u0 p0 c0 {6,S} {8,S} {19,S} {20,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {21,S} {22,S} +9 *1 C u0 p0 c0 {8,S} {23,S} {24,S} {25,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 *3 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} + diff --git a/input/kinetics/families/intra_H_migration/training/reactions.py b/input/kinetics/families/intra_H_migration/training/reactions.py index 95f998e61c..d17c4fd3ef 100644 --- a/input/kinetics/families/intra_H_migration/training/reactions.py +++ b/input/kinetics/families/intra_H_migration/training/reactions.py @@ -1179,3 +1179,995 @@ """, ) +entry( + index = 85, + label = "C:CC[CH2] <=> C:C[CH]C", + degeneracy = 2, + kinetics = Arrhenius( + A = (1.72E+06, 's^-1'), + n = 1.99, + Ea = (27.2, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + reference = Article( + authors = ["Kun Wang", "Stephanie M. Villano", "Anthony M. Dean"], + title = u'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "Chemphyschem", + volume = "16", + pages = """2635-2645""", + year = "2015", + ), + referenceType = "theory", + shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + longDesc = +u""" +Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level +using Gaussian 03 and Gaussian 09. +Reaction 1.1 - 1,2 H-shift +Reported A factor from article is multiplied by degeneracy because article A-factors are normalized +""", +) + + +entry( + index = 86, + label = "C:CCC[CH2] <=> C:C[CH]CC", + degeneracy = 2, + kinetics = Arrhenius( + A = (2.5E+04, 's^-1'), + n = 2.28, + Ea = (28.5, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + reference = Article( + authors = ["Kun Wang", "Stephanie M. Villano", "Anthony M. Dean"], + title = u'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "Chemphyschem", + volume = "16", + pages = """2635-2645""", + year = "2015", + ), + referenceType = "theory", + shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + longDesc = +u""" +Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level +using Gaussian 03 and Gaussian 09. +Reaction 1.2 - 1,3 H-shift +Reported A factor from article is multiplied by degeneracy because article A-factors are normalized +""", +) + +entry( + index = 87, + label = "C:CCCC[CH2] <=> C:C[CH]CCC", + degeneracy = 2, + kinetics = Arrhenius( + A = (4.22E+04, 's^-1'), + n = 1.93, + Ea = (13.5, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + reference = Article( + authors = ["Kun Wang", "Stephanie M. Villano", "Anthony M. Dean"], + title = u'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "Chemphyschem", + volume = "16", + pages = """2635-2645""", + year = "2015", + ), + referenceType = "theory", + shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + longDesc = +u""" +Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level +using Gaussian 03 and Gaussian 09. +Reaction 1.3 - 1,4 H-shift +Reported A factor from article is multiplied by degeneracy because article A-factors are normalized +""", +) + +entry( + index = 88, + label = "C:CCCCC[CH2] <=> C:C[CH]CCCC", + degeneracy = 2, + kinetics = Arrhenius( + A = (1.54E+04, 's^-1'), + n = 1.87, + Ea = (7.3, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + reference = Article( + authors = ["Kun Wang", "Stephanie M. Villano", "Anthony M. Dean"], + title = u'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "Chemphyschem", + volume = "16", + pages = """2635-2645""", + year = "2015", + ), + referenceType = "theory", + shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + longDesc = +u""" +Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level +using Gaussian 03 and Gaussian 09. +Reaction 1.4 - 1,5 H-shift +Reported A factor from article is multiplied by degeneracy because article A-factors are normalized +""", +) + +entry( + index = 89, + label = "C:CCCCCC[CH2] <=> C:C[CH]CCCCC", + degeneracy = 2, + kinetics = Arrhenius( + A = (1.16E+03, 's^-1'), + n = 1.94, + Ea = (6.6, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + reference = Article( + authors = ["Kun Wang", "Stephanie M. Villano", "Anthony M. Dean"], + title = u'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "Chemphyschem", + volume = "16", + pages = """2635-2645""", + year = "2015", + ), + referenceType = "theory", + shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + longDesc = +u""" +Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level +using Gaussian 03 and Gaussian 09. +Reaction 1.5 - 1,6 H-shift +Reported A factor from article is multiplied by degeneracy because article A-factors are normalized +""", +) + +entry( + index = 90, + label = "C:C(C)C[CH2] <=> C:C([CH2])CC", + degeneracy = 3, + kinetics = Arrhenius( + A = (3.24E+04, 's^-1'), + n = 2.04, + Ea = (19.7, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + reference = Article( + authors = ["Kun Wang", "Stephanie M. Villano", "Anthony M. Dean"], + title = u'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "Chemphyschem", + volume = "16", + pages = """2635-2645""", + year = "2015", + ), + referenceType = "theory", + shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + longDesc = +u""" +Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level +using Gaussian 03 and Gaussian 09. +Reaction 2.1 - 1,4 H-shift +Reported A factor from article is multiplied by degeneracy because article A-factors are normalized +""", +) + +entry( + index = 91, + label = "C:C(C)CC[CH2] <=> C:C([CH2])CCC", + degeneracy = 3, + kinetics = Arrhenius( + A = (6.90E+03, 's^-1'), + n = 1.98, + Ea = (10.2, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + reference = Article( + authors = ["Kun Wang", "Stephanie M. Villano", "Anthony M. Dean"], + title = u'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "Chemphyschem", + volume = "16", + pages = """2635-2645""", + year = "2015", + ), + referenceType = "theory", + shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + longDesc = +u""" +Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level +using Gaussian 03 and Gaussian 09. +Reaction 2.2 - 1,5 H-shift +Reported A factor from article is multiplied by degeneracy because article A-factors are normalized +""", +) + +entry( + index = 92, + label = "C:C(C)CCC[CH2] <=> C:C([CH2])CCCC", + degeneracy = 3, + kinetics = Arrhenius( + A = (3.12E+02, 's^-1'), + n = 2.10, + Ea = (10.7, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + reference = Article( + authors = ["Kun Wang", "Stephanie M. Villano", "Anthony M. Dean"], + title = u'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "Chemphyschem", + volume = "16", + pages = """2635-2645""", + year = "2015", + ), + referenceType = "theory", + shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + longDesc = +u""" +Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level +using Gaussian 03 and Gaussian 09. +Reaction 2.3 - 1,6 H-shift +Reported A factor from article is multiplied by degeneracy because article A-factors are normalized +""", +) + +entry( + index = 93, + label = "CC:CC[CH2] <=> [CH2]C:CCC", + degeneracy = 3, + kinetics = Arrhenius( + A = (1.21E+05, 's^-1'), + n = 1.90, + Ea = (13.3, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + reference = Article( + authors = ["Kun Wang", "Stephanie M. Villano", "Anthony M. Dean"], + title = u'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "Chemphyschem", + volume = "16", + pages = """2635-2645""", + year = "2015", + ), + referenceType = "theory", + shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + longDesc = +u""" +Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level +using Gaussian 03 and Gaussian 09. +Reaction 3.1 - 1,5 H-shift +Calculation was made for the trans isomer +Reported A factor from article is multiplied by degeneracy because article A-factors are normalized +""", +) + +entry( + index = 94, + label = "CC:CCC[CH2] <=> [CH2]C:CCCC", + degeneracy = 3, + kinetics = Arrhenius( + A = (8.01E+03, 's^-1'), + n = 1.94, + Ea = (13.3, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + reference = Article( + authors = ["Kun Wang", "Stephanie M. Villano", "Anthony M. Dean"], + title = u'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "Chemphyschem", + volume = "16", + pages = """2635-2645""", + year = "2015", + ), + referenceType = "theory", + shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + longDesc = +u""" +Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level +using Gaussian 03 and Gaussian 09. +Reaction 3.2 - 1,6 H-shift +Calculation was made for the trans isomer +Reported A factor from article is multiplied by degeneracy because article A-factors are normalized +""", +) + +entry( + index = 95, + label = "C:C([CH2])CC:C <=> C:C(C)[CH]C:C", + degeneracy = 4, + kinetics = Arrhenius( + A = (2.08E+04, 's^-1'), + n = 2.49, + Ea = (43.1, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + reference = Article( + authors = ["Kun Wang", "Stephanie M. Villano", "Anthony M. Dean"], + title = u'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "Chemphyschem", + volume = "16", + pages = """2635-2645""", + year = "2015", + ), + referenceType = "theory", + shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + longDesc = +u""" +Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level +using Gaussian 03 and Gaussian 09. +Reaction 7.1 - 1,3 H-shift +Reported A factor from article is multiplied by degeneracy because article A-factors are normalized +""", +) + +entry( + index = 96, + label = "C:CCC:C[CH2] <=> C:C[CH]C:CC", + degeneracy = 2, + kinetics = Arrhenius( + A = (2.56E+05, 's^-1'), + n = 2.00, + Ea = (28.1, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + reference = Article( + authors = ["Kun Wang", "Stephanie M. Villano", "Anthony M. Dean"], + title = u'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "Chemphyschem", + volume = "16", + pages = """2635-2645""", + year = "2015", + ), + referenceType = "theory", + shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + longDesc = +u""" +Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level +using Gaussian 03 and Gaussian 09. +Reaction 8.1 - 1,4 H-shift +Reported A factor from article is multiplied by degeneracy because article A-factors are normalized +""", +) + +entry( + index = 97, + label = "C:C([CH2])C:CC <=> C:C(C)C:C[CH2]", + degeneracy = 4, + kinetics = Arrhenius( + A = (4.44E+06, 's^-1'), + n = 1.64, + Ea = (24.0, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + reference = Article( + authors = ["Kun Wang", "Stephanie M. Villano", "Anthony M. Dean"], + title = u'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "Chemphyschem", + volume = "16", + pages = """2635-2645""", + year = "2015", + ), + referenceType = "theory", + shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + longDesc = +u""" +Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level +using Gaussian 03 and Gaussian 09. +Reaction 9.1 - 1,5 H-shift +Reported A factor from article is multiplied by degeneracy because article A-factors are normalized +""", +) + +entry( + index = 98, + label = "C:C(C)[CH2] <=> C:C([CH2])C", + degeneracy = 3, + kinetics = Arrhenius( + A = (2.355E+05, 's^-1'), + n = 2.44, + Ea = (51.6, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + reference = Article( + authors = ["Kun Wang", "Stephanie M. Villano", "Anthony M. Dean"], + title = u'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "Chemphyschem", + volume = "16", + pages = """2635-2645""", + year = "2015", + ), + referenceType = "theory", + shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + longDesc = +u""" +Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level +using Gaussian 03 and Gaussian 09. +Reaction 4.1 - 1,3 H-shift +Reported A factor from article is multiplied by degeneracy because article A-factors are normalized +""", +) + +entry( + index = 99, + label = "C:C([CH2])CCC:C <=> C:C(C)C[CH]C:C", + degeneracy = 4, + kinetics = Arrhenius( + A = (1.032E+05, 's^-1'), + n = 2.04, + Ea = (25.3, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + reference = Article( + authors = ["Kun Wang", "Stephanie M. Villano", "Anthony M. Dean"], + title = u'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "Chemphyschem", + volume = "16", + pages = """2635-2645""", + year = "2015", + ), + referenceType = "theory", + shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + longDesc = +u""" +Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level +using Gaussian 03 and Gaussian 09. +Reaction 4.2 - 1,4 H-shift +Reported A factor from article is multiplied by degeneracy because article A-factors are normalized +""", +) + +entry( + index = 100, + label = "C:C([CH2])CCCC:C <=> C:C(C)CC[CH]C:C", + degeneracy = 4, + kinetics = Arrhenius( + A = (1.884E+04, 's^-1'), + n = 1.93, + Ea = (16.2, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + reference = Article( + authors = ["Kun Wang", "Stephanie M. Villano", "Anthony M. Dean"], + title = u'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "Chemphyschem", + volume = "16", + pages = """2635-2645""", + year = "2015", + ), + referenceType = "theory", + shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + longDesc = +u""" +Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level +using Gaussian 03 and Gaussian 09. +Reaction 4.3 - 1,5 H-shift +Reported A factor from article is multiplied by degeneracy because article A-factors are normalized +""", +) + +entry( + index = 101, + label = "C:C([CH2])CCCCC:C <=> C:C(C)CCC[CH]C:C", + degeneracy = 4, + kinetics = Arrhenius( + A = (1.136E+02, 's^-1'), + n = 2.07, + Ea = (15.1, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + reference = Article( + authors = ["Kun Wang", "Stephanie M. Villano", "Anthony M. Dean"], + title = u'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "Chemphyschem", + volume = "16", + pages = """2635-2645""", + year = "2015", + ), + referenceType = "theory", + shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + longDesc = +u""" +Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level +using Gaussian 03 and Gaussian 09. +Reaction 4.4 - 1,6 H-shift +Reported A factor from article is multiplied by degeneracy because article A-factors are normalized +""", +) + +entry( + index = 102, + label = "CC:C[CH2] <=> [CH2]C:CC", + degeneracy = 3, + kinetics = Arrhenius( + A = (8.00E+05, 's^-1'), + n = 1.81, + Ea = (35.8, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + reference = Article( + authors = ["Kun Wang", "Stephanie M. Villano", "Anthony M. Dean"], + title = u'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "Chemphyschem", + volume = "16", + pages = """2635-2645""", + year = "2015", + ), + referenceType = "theory", + shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + longDesc = +u""" +Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level +using Gaussian 03 and Gaussian 09. +Reaction 5.1 - 1,4 H-shift +Reported A factor from article is multiplied by degeneracy because article A-factors are normalized +""", +) + +entry( + index = 103, + label = "C:CCCC:C[CH2] <=> C:C[CH]CC:CC", + degeneracy = 2, + kinetics = Arrhenius( + A = (2.52E+05, 's^-1'), + n = 1.85, + Ea = (21.1, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + reference = Article( + authors = ["Kun Wang", "Stephanie M. Villano", "Anthony M. Dean"], + title = u'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "Chemphyschem", + volume = "16", + pages = """2635-2645""", + year = "2015", + ), + referenceType = "theory", + shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + longDesc = +u""" +Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level +using Gaussian 03 and Gaussian 09. +Reaction 5.2 - 1,5 H-shift +Reported A factor from article is multiplied by degeneracy because article A-factors are normalized +""", +) + +entry( + index = 104, + label = "C:CCCCC:C[CH2] <=> C:C[CH]CCC:CC", + degeneracy = 2, + kinetics = Arrhenius( + A = (1.094E+04, 's^-1'), + n = 1.94, + Ea = (20.9, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + reference = Article( + authors = ["Kun Wang", "Stephanie M. Villano", "Anthony M. Dean"], + title = u'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "Chemphyschem", + volume = "16", + pages = """2635-2645""", + year = "2015", + ), + referenceType = "theory", + shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + longDesc = +u""" +Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level +using Gaussian 03 and Gaussian 09. +Reaction 5.3 - 1,6 H-shift +Reported A factor from article is multiplied by degeneracy because article A-factors are normalized +""", +) + +entry( + index = 105, + label = "C:C([CH2])CC:CC <=> C:C(C)CC:C[CH2]", + degeneracy = 3, + kinetics = Arrhenius( + A = (6.33E+04, 's^-1'), + n = 1.92, + Ea = (21.3, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + reference = Article( + authors = ["Kun Wang", "Stephanie M. Villano", "Anthony M. Dean"], + title = u'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "Chemphyschem", + volume = "16", + pages = """2635-2645""", + year = "2015", + ), + referenceType = "theory", + shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + longDesc = +u""" +Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level +using Gaussian 03 and Gaussian 09. +Reaction 6.1 - 1,6 H-shift +Reported A factor from article is multiplied by degeneracy because article A-factors are normalized +""", +) + +entry( + index = 106, + label = "C[CH2] <=> [CH2]C", + degeneracy = 3, + kinetics = Arrhenius( + A = (7.05E+06, 's^-1'), + n = 1.81, + Ea = (37.1, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + reference = Article( + authors = ["Kun Wang", "Stephanie M. Villano", "Anthony M. Dean"], + title = u'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "Chemphyschem", + volume = "16", + pages = """2635-2645""", + year = "2015", + ), + referenceType = "theory", + shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + longDesc = +u""" +Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level +using Gaussian 03 and Gaussian 09. +1,2 H-Shift Primary-Primary +Reported A factor from article is multiplied by degeneracy because article A-factors are normalized +""", +) + +entry( + index = 107, + label = "CCC[CH2]-1 <=> CC[CH]C", + degeneracy = 2, + kinetics = Arrhenius( + A = (6.48E+07, 's^-1'), + n = 1.57, + Ea = (35.3, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + reference = Article( + authors = ["Kun Wang", "Stephanie M. Villano", "Anthony M. Dean"], + title = u'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "Chemphyschem", + volume = "16", + pages = """2635-2645""", + year = "2015", + ), + referenceType = "theory", + shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + longDesc = +u""" +Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level +using Gaussian 03 and Gaussian 09. +1,2 H-Shift Primary-Secondary +Reported A factor from article is multiplied by degeneracy because article A-factors are normalized +""", +) + +entry( + index = 108, + label = "CC[CH2] <=> [CH2]CC", + degeneracy = 3, + kinetics = Arrhenius( + A = (8.85E+04, 's^-1'), + n = 2.17, + Ea = (35.4, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + reference = Article( + authors = ["Kun Wang", "Stephanie M. Villano", "Anthony M. Dean"], + title = u'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "Chemphyschem", + volume = "16", + pages = """2635-2645""", + year = "2015", + ), + referenceType = "theory", + shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + longDesc = +u""" +Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level +using Gaussian 03 and Gaussian 09. +1,3 H-Shift Primary-Primary +Reported A factor from article is multiplied by degeneracy because article A-factors are normalized +""", +) + +entry( + index = 109, + label = "CCCC[CH2] <=> CC[CH]CC", + degeneracy = 2, + kinetics = Arrhenius( + A = (1.064E+06, 's^-1'), + n = 1.93, + Ea = (33.8, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + reference = Article( + authors = ["Kun Wang", "Stephanie M. Villano", "Anthony M. Dean"], + title = u'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "Chemphyschem", + volume = "16", + pages = """2635-2645""", + year = "2015", + ), + referenceType = "theory", + shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + longDesc = +u""" +Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level +using Gaussian 03 and Gaussian 09. +1,3 H-Shift Primary-Secondary +Reported A factor from article is multiplied by degeneracy because article A-factors are normalized +""", +) + +entry( + index = 110, + label = "CCC[CH2]-2 <=> [CH2]CCC", + degeneracy = 3, + kinetics = Arrhenius( + A = (1.14E+05, 's^-1'), + n = 1.74, + Ea = (19.8, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + reference = Article( + authors = ["Kun Wang", "Stephanie M. Villano", "Anthony M. Dean"], + title = u'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "Chemphyschem", + volume = "16", + pages = """2635-2645""", + year = "2015", + ), + referenceType = "theory", + shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + longDesc = +u""" +Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level +using Gaussian 03 and Gaussian 09. +1,4 H-Shift Primary-Primary +Reported A factor from article is multiplied by degeneracy because article A-factors are normalized +""", +) + +entry( + index = 111, + label = "CCCCCCC[CH2]-1 <=> CCCC[CH]CCC", + degeneracy = 2, + kinetics = Arrhenius( + A = (7.54E+05, 's^-1'), + n = 1.63, + Ea = (17.9, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + reference = Article( + authors = ["Kun Wang", "Stephanie M. Villano", "Anthony M. Dean"], + title = u'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "Chemphyschem", + volume = "16", + pages = """2635-2645""", + year = "2015", + ), + referenceType = "theory", + shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + longDesc = +u""" +Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level +using Gaussian 03 and Gaussian 09. +1,4 H-Shift Primary-Secondary +Reported A factor from article is multiplied by degeneracy because article A-factors are normalized +""", +) + +entry( + index = 112, + label = "CCCC[CH2]-2 <=> [CH2]CCCC", + degeneracy = 3, + kinetics = Arrhenius( + A = (6.885E+04, 's^-1'), + n = 1.68, + Ea = (12.6, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + reference = Article( + authors = ["Kun Wang", "Stephanie M. Villano", "Anthony M. Dean"], + title = u'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "Chemphyschem", + volume = "16", + pages = """2635-2645""", + year = "2015", + ), + referenceType = "theory", + shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + longDesc = +u""" +Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level +using Gaussian 03 and Gaussian 09. +1,5 H-Shift Primary-Primary +Reported A factor from article is multiplied by degeneracy because article A-factors are normalized +""", +) + +entry( + index = 113, + label = "CCCCC[CH2]-1 <=> C[CH]CCCC", + degeneracy = 2, + kinetics = Arrhenius( + A = (2.62E+05, 's^-1'), + n = 1.62, + Ea = (11.1, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + reference = Article( + authors = ["Kun Wang", "Stephanie M. Villano", "Anthony M. Dean"], + title = u'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "Chemphyschem", + volume = "16", + pages = """2635-2645""", + year = "2015", + ), + referenceType = "theory", + shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + longDesc = +u""" +Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level +using Gaussian 03 and Gaussian 09. +1,5 H-Shift Primary-Secondary +Reported A factor from article is multiplied by degeneracy because article A-factors are normalized +""", +) + +entry( + index = 114, + label = "CCCCC[CH2]-2 <=> [CH2]CCCCC", + degeneracy = 3, + kinetics = Arrhenius( + A = (3.69E+03, 's^-1'), + n = 1.79, + Ea = (11.9, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + reference = Article( + authors = ["Kun Wang", "Stephanie M. Villano", "Anthony M. Dean"], + title = u'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "Chemphyschem", + volume = "16", + pages = """2635-2645""", + year = "2015", + ), + referenceType = "theory", + shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + longDesc = +u""" +Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level +using Gaussian 03 and Gaussian 09. +1,6 H-Shift Primary-Primary +Reported A factor from article is multiplied by degeneracy because article A-factors are normalized +""", +) + +entry( + index = 115, + label = "CCCCCC[CH2]-1 <=> C[CH]CCCCC", + degeneracy = 2, + kinetics = Arrhenius( + A = (2.58E+04, 's^-1'), + n = 1.67, + Ea = (10.2, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + reference = Article( + authors = ["Kun Wang", "Stephanie M. Villano", "Anthony M. Dean"], + title = u'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "Chemphyschem", + volume = "16", + pages = """2635-2645""", + year = "2015", + ), + referenceType = "theory", + shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + longDesc = +u""" +Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level +using Gaussian 03 and Gaussian 09. +1,6 H-Shift Primary-Secondary +Reported A factor from article is multiplied by degeneracy because article A-factors are normalized +""", +) + +entry( + index = 116, + label = "CCCCCC[CH2]-2 <=> [CH2]CCCCCC", + degeneracy = 3, + kinetics = Arrhenius( + A = (6.42E+01, 's^-1'), + n = 2.10, + Ea = (15.1, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + reference = Article( + authors = ["Kun Wang", "Stephanie M. Villano", "Anthony M. Dean"], + title = u'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "Chemphyschem", + volume = "16", + pages = """2635-2645""", + year = "2015", + ), + referenceType = "theory", + shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + longDesc = +u""" +Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level +using Gaussian 03 and Gaussian 09. +1,7 H-Shift Primary-Primary +Reported A factor from article is multiplied by degeneracy because article A-factors are normalized +""", +) + +entry( + index = 117, + label = "CCCCCCC[CH2]-2 <=> C[CH]CCCCCC", + degeneracy = 2, + kinetics = Arrhenius( + A = (10.62E+02, 's^-1'), + n = 1.81, + Ea = (13.2, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + reference = Article( + authors = ["Kun Wang", "Stephanie M. Villano", "Anthony M. Dean"], + title = u'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "Chemphyschem", + volume = "16", + pages = """2635-2645""", + year = "2015", + ), + referenceType = "theory", + shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", + longDesc = +u""" +Quantum chemistry calculations at the CBS-QB3//B3LYP/6-31G(d) level +using Gaussian 03 and Gaussian 09. +1,7 H-Shift Primary-Secondary +Reported A factor from article is multiplied by degeneracy because article A-factors are normalized +""", +) From 73bf646d5587df254a5fcb7786659552cc9cc214 Mon Sep 17 00:00:00 2001 From: laitcl Date: Mon, 12 Feb 2018 13:30:47 -0500 Subject: [PATCH 047/203] Changed Ss atom type to S2s in 1,2_shiftC due to new RMG-Py changes --- input/kinetics/families/1,2_shiftC/groups.py | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/input/kinetics/families/1,2_shiftC/groups.py b/input/kinetics/families/1,2_shiftC/groups.py index 86f564f430..eedf7bc7a9 100644 --- a/input/kinetics/families/1,2_shiftC/groups.py +++ b/input/kinetics/families/1,2_shiftC/groups.py @@ -173,7 +173,7 @@ group = """ 1 *3 Cs u1 {2,S} {3,S} -2 Ss u0 {1,S} +2 S2s u0 {1,S} 3 H u0 {1,S} """, kinetics = None, @@ -185,8 +185,8 @@ group = """ 1 *3 Cs u1 {2,S} {3,S} -2 Ss u0 {1,S} -3 Ss u0 {1,S} +2 S2s u0 {1,S} +3 S2s u0 {1,S} """, kinetics = None, ) @@ -198,7 +198,7 @@ """ 1 *3 Cs u1 {2,S} {3,S} 2 Cs u0 {1,S} -3 Ss u0 {1,S} +3 S2s u0 {1,S} """, kinetics = None, ) @@ -269,7 +269,7 @@ group = """ 1 *3 Cs u1 {2,S} {3,S} -2 Ss u0 {1,S} +2 S2s u0 {1,S} 3 [Cd,Ct,Cb,CO] u0 {1,S} """, kinetics = None, @@ -281,7 +281,7 @@ group = """ 1 *3 Cs u1 {2,S} {3,S} -2 Ss u0 {1,S} +2 S2s u0 {1,S} 3 Cd u0 {1,S} """, kinetics = None, From 04ec2062442ed8cd5e49048579b02e6c3d69d780 Mon Sep 17 00:00:00 2001 From: laitcl Date: Thu, 15 Feb 2018 18:17:26 -0500 Subject: [PATCH 048/203] Added groups 293 through 303 in intra_H_migration Groups added to circumvent training reactions from matching the same group --- .../families/intra_H_migration/groups.py | 193 +++++++++++++++++- 1 file changed, 192 insertions(+), 1 deletion(-) diff --git a/input/kinetics/families/intra_H_migration/groups.py b/input/kinetics/families/intra_H_migration/groups.py index fdffe1ceb6..33edb92d15 100644 --- a/input/kinetics/families/intra_H_migration/groups.py +++ b/input/kinetics/families/intra_H_migration/groups.py @@ -4359,6 +4359,186 @@ kinetics = None, ) +entry( + index = 293, + label = "R5H_CCC(Cd)", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 C u0 {1,S} {3,S} +3 *6 C u0 {2,S} {4,S} +4 *5 C u0 {3,S} {5,S} {7,D} +5 *2 R!H u0 {4,S} {6,S} +6 *3 H u0 {5,S} +7 Cd u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 294, + label = "R4H_SS(Cd)S", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *5 R!H u0 {2,S} {4,S} {6,D} +4 *2 R!H u0 {3,S} {5,S} +5 *3 H u0 {4,S} +6 Cd u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 295, + label = "R2H_S_cys2_5_7", + group = +""" +1 *1 R!H u1 {2,S} {6,[S,D,B]} {7,[S,D,B]} +2 *2 R!H u0 {1,S} {3,S} {4,[S,D,B]} +3 *3 H u0 {2,S} +4 R!H u0 {2,[S,D,B]} {5,[S,D,B]} +5 R!H u0 {4,[S,D,B]} {6,[S,D,B]} +6 R!H u0 {1,[S,D,B]} {5,[S,D,B]} {11,[S,D,B]} +7 R!H u0 {1,[S,D,B]} {8,[S,D,B]} +8 R!H u0 {7,[S,D,B]} {9,[S,D,B]} +9 R!H u0 {8,[S,D,B]} {10,[S,D,B]} +10 R!H u0 {9,[S,D,B]} {11,[S,D,B]} +11 R!H u0 {10,[S,D,B]} {6,[S,D,B]} +""", + kinetics = None, +) + +entry( + index = 296, + label = "R6H_SSSS(Cd)S", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,S} +5 *5 R!H u0 {4,S} {6,S} {8,D} +6 *2 R!H u0 {5,S} {7,S} +7 *3 H u0 {6,S} +8 Cd u0 {5,D} +""", + kinetics = None, +) + +entry( + index = 297, + label = "R5H_C(Cd)CC", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 C u0 {1,S} {3,S} {7,D} +3 *6 C u0 {2,S} {4,S} +4 *5 C u0 {3,S} {5,S} +5 *2 R!H u0 {4,S} {6,S} +6 *3 H u0 {5,S} +7 Cd u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 298, + label = "R4H_D(S)SB", + group = +""" +1 *1 R!H u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} {6,[S,D,B]} +3 *5 Cb u0 {2,S} {4,B} +4 *2 R!H u0 {3,B} {5,S} +5 *3 H u0 {4,S} +6 C u0 {2,[S,D,B]} +""", + kinetics = None, +) + +entry( + index = 299, + label = "R5H_SS(D)MS", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} {7,D} +3 *6 R!H u0 {2,S} {4,[D,T,B]} +4 *5 R!H u0 {3,[D,T,B]} {5,S} +5 *2 R!H u0 {4,S} {6,S} +6 *3 H u0 {5,S} +7 Cd u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 300, + label = "R4H_S(Cd)SS", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} {6,D} +3 *5 R!H u0 {2,S} {4,S} +4 *2 R!H u0 {3,S} {5,S} +5 *3 H u0 {4,S} +6 Cd u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 301, + label = "R6H_RS(Cd)SMS", + group = +""" +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H u0 {1,[S,D,T,B]} {3,S} {8,D} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,[D,T,B]} +5 *5 R!H u0 {4,[D,T,B]} {6,S} +6 *2 R!H u0 {5,S} {7,S} +7 *3 H u0 {6,S} +8 Cd u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 302, + label = "C_rad_out_H/Cyclopentadiene", + group = +""" +1 *1 C u1 {2,S} {3,S} +2 H u0 {1,S} +3 Cs u0 {1,S} {4,S} {7,S} +4 Cd u0 {3,S} {5,D} +5 Cd u0 {4,D} {6,S} +6 Cd u0 {5,S} {7,D} +7 Cd u0 {6,D} {3,S} +""", + kinetics = None, +) + +entry( + index = 303, + label = "R6H_S(Cd)SSSS", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} {8,D} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 R!H u0 {5,S} {7,S} +7 *3 H u0 {6,S} +8 Cd u0 {2,D} +""", + kinetics = None, +) + tree( """ L1: RnH @@ -4368,6 +4548,7 @@ L5: R2H_S_cy3 L5: R2H_S_cy4 L5: R2H_S_cy5 + L6: R2H_S_cys2_5_7 L4: R2H_D L4: R2H_B L2: R3Hall @@ -4403,6 +4584,8 @@ L4: R4H_RSR L5: R4H_RSS L6: R4H_SSS + L7: R4H_SS(Cd)S + L7: R4H_S(Cd)SS L7: R4H_SSS_SCs L7: R4H_SSS_CsS L7: R4H_SSS_OCs @@ -4424,7 +4607,8 @@ L5: R4H_RSB L6: R4H_SSB L6: R4H_DSB - L7: R4H_DSB_benzofulvenyl + L7: R4H_D(S)SB + L8: R4H_DSB_benzofulvenyl L6: R4H_TSB L6: R4H_BSB L4: R4H_SMS @@ -4445,6 +4629,8 @@ L5: R5H_SSSR L6: R5H_SSSS L7: R5H_CCC + L8: R5H_CCC(Cd) + L8: R5H_C(Cd)CC L8: R5H_CCC_O L8: R5H_CC(O2d)CC L8: R5H_CCC(O2d)C @@ -4475,6 +4661,7 @@ L6: R5H_BSSB L4: R5H_RSMS L5: R5H_SSMS + L6: R5H_SS(D)MS L5: R5H_DSMS L5: R5H_TSMS L5: R5H_BSMS @@ -4507,6 +4694,8 @@ L4: R6H_RSSSR L5: R6H_SSSSR L6: R6H_SSSSS + L7: R6H_SSSS(Cd)S + L7: R6H_S(Cd)SSSS L7: R6H_SSSSS_OO L8: R6H_SSSSS_OO(Cs/Cs)Cs L9: R6H_SSSSS_OO(Cs/Cs)C(Cs/Cs) @@ -4531,6 +4720,7 @@ L6: R6H_BSSST L6: R6H_BSSSB L4: R6H_RSSMS + L5: R6H_RS(Cd)SMS L4: R6H_RSMSR L4: R6H_SMSSR L4: R6H_SMSMS @@ -4582,6 +4772,7 @@ L3: C_rad_out_2H L3: C_rad_out_1H L4: C_rad_out_H/NonDeC + L5: C_rad_out_H/Cyclopentadiene L4: C_rad_out_H/NonDeO L4: C_rad_out_H/NonDeS L4: C_rad_out_H/OneDe From 1a3e5d7c2472a9010068ad08abcbb63e7e405c55 Mon Sep 17 00:00:00 2001 From: Max Liu Date: Tue, 20 Feb 2018 14:13:45 -0500 Subject: [PATCH 049/203] Add family drawings for 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zG)r=khvXvCkX)oGx4=dxBqhx~Y-wq75ot^=d>oStpX=-*#3{S*Q*z;p%arE8M3dLf ztTIAn|6dN_=*m2QfEqF|Kg9oKmF;)M<;AY`kODFKf8N}$Sv3I z=F?}dU%qWH~uu zIWae6GBT4+@H8VZW-&2hVlp-@Vlpu@Ei^b~GA&|eVPh?0HZx{8H!?CZGi0-+@H`0t zIFm899DjU{PYc2z9EQJ&x9K6LhR|XRM!N=s{#^#c)JkwOemd&oXVAIJdwQSeeMN;B zs_U{{(jx#qMGKsiJFqIbFn20h+-(Kp8zxxA*E!{i$%3)s*UC_T(BPg)QsX^3TZoxN zk_swFxew;Qq=#S@Z2`9$!c`^IxtN^y77*u@p(g=f+-$-t4uq6Pm%PO=-N!twzYoWo znw)nwQf=O(X+8oB0JCR5gOjlV6O*?3N<%V5H$^rvH8(;rK{!Q4MmI$K9dds76CbvTKhUs zY6d0-h6W(P&kAB42NH}RuDCjgbsQ!u?gisAHUSBqT_A}Qa4s8&1>!Pv0SUfYAl6)v n7*K+dQwhXn#zHWH2nI$V!So-@1qd(zJO&I>ld%CFlm7b*g?wIk From e5e8e8a8f77895d79f696d48710f486e86f06b4a Mon Sep 17 00:00:00 2001 From: alongd Date: Sat, 24 Mar 2018 10:44:55 -0400 Subject: [PATCH 050/203] Added CO_Disprop training reactions from Klipp_Glarborg2016 --- .../training/dictionary.txt | 45 +++++++++++++++++++ .../training/reactions.py | 17 +++++++ 2 files changed, 62 insertions(+) diff --git a/input/kinetics/families/CO_Disproportionation/training/dictionary.txt b/input/kinetics/families/CO_Disproportionation/training/dictionary.txt index eb1c8df13e..71b2e4a168 100644 --- a/input/kinetics/families/CO_Disproportionation/training/dictionary.txt +++ b/input/kinetics/families/CO_Disproportionation/training/dictionary.txt @@ -169,3 +169,48 @@ CH3OH 5 H u0 p0 c0 {1,S} 6 *4 H u0 p0 c0 {2,S} +CH2OH +multiplicity 2 +1 *1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +C2H5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +C2H6 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +CHCHOH +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u1 p0 c0 {1,D} {5,S} +3 O u0 p2 c0 {1,S} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +CH2CHOH +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 O u0 p2 c0 {1,S} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} diff --git a/input/kinetics/families/CO_Disproportionation/training/reactions.py b/input/kinetics/families/CO_Disproportionation/training/reactions.py index a1921a1063..7d06382ead 100644 --- a/input/kinetics/families/CO_Disproportionation/training/reactions.py +++ b/input/kinetics/families/CO_Disproportionation/training/reactions.py @@ -167,3 +167,20 @@ """, ) +entry( + index = 12, + label = "CH2OH + HCO <=> CH3OH + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + rank=1, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1002/kin.10183""", +) + +entry( + index = 13, + label = "C2H5 + HCO <=> C2H6 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(4.3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + rank=1, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1021/j100296a057""", +) From 30003b6f6be838ee4a457447befdf5a5f7d3ac13 Mon Sep 17 00:00:00 2001 From: alongd Date: Sat, 24 Mar 2018 10:45:18 -0400 Subject: [PATCH 051/203] Added H_Abs training reactions from Klippenstein_Glarborg2016 And C2H6 + H <=> C2H5b + H2_p from GRI-Mech3.0 --- .../H_Abstraction/training/dictionary.txt | 320 +++++++++- .../H_Abstraction/training/reactions.py | 597 ++++++++++++++++++ 2 files changed, 911 insertions(+), 6 deletions(-) diff --git a/input/kinetics/families/H_Abstraction/training/dictionary.txt b/input/kinetics/families/H_Abstraction/training/dictionary.txt index cb83698c7c..17101c2f11 100644 --- a/input/kinetics/families/H_Abstraction/training/dictionary.txt +++ b/input/kinetics/families/H_Abstraction/training/dictionary.txt @@ -370,6 +370,12 @@ H2O2 3 *2 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {2,S} +H2O2_p13 +1 *1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 *3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + C4H7O-5 multiplicity 2 1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} @@ -510,6 +516,18 @@ C4H8O-3 12 O u0 p2 c0 {4,D} 13 *2 H u0 p0 c0 {4,S} +HO2 +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} + +HO2_r12 +multiplicity 2 +1 *1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 *2 H u0 p0 c0 {1,S} + HO2_r3 multiplicity 2 1 O u0 p2 c0 {2,S} {3,S} @@ -1035,6 +1053,14 @@ multiplicity 2 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {2,S} +C2H3_p +multiplicity 2 +1 C u1 p0 c0 {2,D} {3,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + C3H5O-3 multiplicity 2 1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} @@ -1731,12 +1757,6 @@ multiplicity 3 2 C u0 p0 c0 {1,D} {3,D} 3 N u1 p1 c0 {2,D} -HO2 -multiplicity 2 -1 O u0 p2 c0 {2,S} {3,S} -2 O u1 p2 c0 {1,S} -3 H u0 p0 c0 {1,S} - N multiplicity 4 1 *3 N u3 p1 c0 @@ -1910,6 +1930,12 @@ multiplicity 2 2 H u0 p0 c0 {1,S} 3 O u0 p2 c0 {1,D} +HCO_p +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,D} +2 H u0 p0 c0 {1,S} +3 O u0 p2 c0 {1,D} + CHO_p1 multiplicity 2 1 *1 C u1 p0 c0 {2,S} {3,D} @@ -3256,3 +3282,285 @@ multiplicity 2 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {7,S} + +CH3OH_p +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +CH2OH_p +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +CH3O_p +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +CH3OOH_rC +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 O u0 p2 c0 {1,S} {3,S} +3 O u0 p2 c0 {2,S} {7,S} +4 *2 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} + +CH3OOH_rO +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 O u0 p2 c0 {1,S} {3,S} +3 *1 O u0 p2 c0 {2,S} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *2 H u0 p0 c0 {3,S} + +CH3OOH_p +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 O u0 p2 c0 {1,S} {3,S} +3 O u0 p2 c0 {2,S} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} + +CH2OOH_p +multiplicity 2 +1 C u1 p0 c0 {2,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {3,S} +3 O u0 p2 c0 {2,S} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} + +CH3OO_p +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u1 p2 c0 {2,S} + +CH3CH2OH_rO +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 O u0 p2 c0 {1,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *2 H u0 p0 c0 {3,S} + +CH3CHOH_p +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u1 p0 c0 {1,S} {3,S} {7,S} +3 O u0 p2 c0 {2,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} + +CH2CH2OH_p +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 O u0 p2 c0 {1,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} + +CH3CH2O_p +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 O u1 p2 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +CH3CHO_r1 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,D} {7,S} +3 *2 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u0 p2 c0 {2,D} +7 H u0 p0 c0 {2,S} + +CH3CO_p +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u0 p2 c0 {2,D} + +CH2CHO_p +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 C u0 p0 c0 {1,S} {5,D} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 O u0 p2 c0 {2,D} +6 H u0 p0 c0 {2,S} + +CH2CO_r +1 *1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,D} +3 *2 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 O u0 p2 c0 {2,D} + +HCCO_p +multiplicity 2 +1 C u0 p0 c0 {2,T} {4,S} +2 C u0 p0 c0 {1,T} {3,S} +3 O u1 p2 c0 {2,S} +4 H u0 p0 c0 {1,S} + +CH3CH2OOH_rc+1 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 O u0 p2 c0 {1,S} {4,S} +4 O u0 p2 c0 {3,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *2 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} + +CH3CH2OOH_rC2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 O u0 p2 c0 {1,S} {4,S} +4 O u0 p2 c0 {3,S} {10,S} +5 *2 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} + +CH3CH2OOH_rO +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 O u0 p2 c0 {1,S} {4,S} +4 *1 O u0 p2 c0 {3,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 *2 H u0 p0 c0 {4,S} + +CH3CH2OOH_p +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 O u0 p2 c0 {1,S} {4,S} +4 O u0 p2 c0 {3,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} + +CH3CHOOH_p +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u1 p0 c0 {1,S} {3,S} {8,S} +3 O u0 p2 c0 {2,S} {4,S} +4 O u0 p2 c0 {3,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} + +CH3CH2OO_p +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 O u0 p2 c0 {1,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 O u1 p2 c0 {3,S} + +CH3CH2OO_r3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 O u0 p2 c0 {1,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *3 O u1 p2 c0 {3,S} + +CH3C(O)OOH_rO +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {8,D} +3 O u0 p2 c0 {2,S} {4,S} +4 *1 O u0 p2 c0 {3,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 O u0 p2 c0 {2,D} +9 *2 H u0 p0 c0 {4,S} + +CH3C(O)OOH_p +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {8,D} +3 O u0 p2 c0 {2,S} {4,S} +4 O u0 p2 c0 {3,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 O u0 p2 c0 {2,D} +9 H u0 p0 c0 {4,S} + +CH3C(O)OO_p +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,D} +3 O u0 p2 c0 {2,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 O u0 p2 c0 {2,D} +8 O u1 p2 c0 {3,S} + +CH3C(O)OO_r3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,D} +3 O u0 p2 c0 {2,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 O u0 p2 c0 {2,D} +8 *3 O u1 p2 c0 {3,S} diff --git a/input/kinetics/families/H_Abstraction/training/reactions.py b/input/kinetics/families/H_Abstraction/training/reactions.py index a9c65971d2..7355ddca29 100644 --- a/input/kinetics/families/H_Abstraction/training/reactions.py +++ b/input/kinetics/families/H_Abstraction/training/reactions.py @@ -3946,3 +3946,600 @@ """, ) +entry( + index = 1500, + label = "CH4b + H <=> CH3_p1 + H2_p", + degeneracy = 4, + kinetics = Arrhenius(A=(4100, 'cm^3/(mol*s)'), n=3.156, Ea=(8755, 'cal/mol'), T0=(1, 'K')), + rank=1, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1002/kin.1064""", +) + +entry( + index = 1501, + label = "CH4b + O_rad <=> CH3_p1 + OH_p23", + degeneracy = 4, + kinetics = Arrhenius(A=(440000, 'cm^3/(mol*s)'), n=2.5, Ea=(6577, 'cal/mol'), T0=(1, 'K')), + rank=1, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", +) + +entry( + index = 1502, + label = "CH4b + OH <=> CH3_p1 + H2O_p", + degeneracy = 4, + kinetics = Arrhenius(A=(1e+06, 'cm^3/(mol*s)'), n=2.182, Ea=(2506, 'cal/mol'), T0=(1, 'K')), + rank=1, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1021/jp040679j""", +) + +entry( + index = 1503, + label = "CH4b + HO2_r3 <=> CH3_p1 + H2O2_p13", + degeneracy = 4, + kinetics = Arrhenius(A=(47000, 'cm^3/(mol*s)'), n=2.5, Ea=(21000, 'cal/mol'), T0=(1, 'K')), + rank=1, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", +) + +entry( + index = 1504, + label = "CH4b + O2 <=> CH3_p1 + HO2", + degeneracy = 8, + kinetics = Arrhenius(A=(203000, 'cm^3/(mol*s)'), n=2.745, Ea=(51714, 'cal/mol'), T0=(1, 'K')), + rank=1, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1039/B702267K""", +) + +entry( + index = 1505, + label = "CH4O + H <=> CH2OH_p + H2_p", + degeneracy = 3, + kinetics = Arrhenius(A=(66000, 'cm^3/(mol*s)'), n=2.728, Ea=(4449, 'cal/mol'), T0=(1, 'K')), + rank=2, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, QCISD(T)/CBS//QCISD(T)/cc-pVTZ, original source: doi 10.1088/0004-637X/737/1/15""", +) + +entry( + index = 1506, + label = "CH4O-2 + H <=> CH3O_p + H2_p", + degeneracy = 1, + kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.658, Ea=(9221, 'cal/mol'), T0=(1, 'K')), + rank=1, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", +) + +entry( + index = 1507, + label = "CH4O + O_rad <=> CH2OH_p + OH_p23", + degeneracy = 3, + kinetics = Arrhenius(A=(2.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(5305, 'cal/mol'), T0=(1, 'K')), + rank=1, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", +) + +entry( + index = 1508, + label = "CH4O-2 + O_rad <=> CH3O_p + OH_p23", + degeneracy = 1, + kinetics = Arrhenius(A=(3.7e+12, 'cm^3/(mol*s)'), n=0, Ea=(5305, 'cal/mol'), T0=(1, 'K')), + rank=1, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", +) + +entry( + index = 1509, + label = "CH4O + OH <=> CH2OH_p + H2O_p", + degeneracy = 3, + kinetics = Arrhenius( + A = (1.5e+08, 'cm^3/(mol*s)'), + n = 1.4434, + Ea = (113, 'cal/mol'), + T0 = (1, 'K'), + ), + rank=1, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", +) + +entry( + index = 1510, + label = "CH4O-2 + OH <=> CH3O_p + H2O_p", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.7e+07, 'cm^3/(mol*s)'), + n = 1.4434, + Ea = (113, 'cal/mol'), + T0 = (1, 'K'), + ), + rank=1, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", +) + +entry( + index = 1511, + label = "CH4O + HO2_r3 <=> CH2OH_p + H2O2_p13", + degeneracy = 3, + kinetics = Arrhenius( + A = (0.00035, 'cm^3/(mol*s)'), + n = 4.85, + Ea = (10346, 'cal/mol'), + T0 = (1, 'K'), Tmin = (100, 'K'), Tmax = (3000, 'K'), + ), + rank=2, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, MS-CVT/MT, original source: doi 10.1021/jp209029p""", +) + +entry( + index = 1512, + label = "CH4O-2 + HO2_r3 <=> CH3O_p + H2O2_p13", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.0015, 'cm^3/(mol*s)'), + n = 4.61, + Ea = (15828, 'cal/mol'), + T0 = (1, 'K'), + ), + rank=2, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, MS-CVT/MT, original source: doi 10.1021/jp209029p""", +) + +entry( + index = 1513, + label = "CH4O + O2 <=> CH2OH_p + HO2", + degeneracy = 6, + kinetics = Arrhenius( + A = (360000, 'cm^3/(mol*s)'), + n = 2.27, + Ea = (42760, 'cal/mol'), + T0 = (1, 'K'), + ), + rank=2, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, CCSD(T)/CBS//CASPT2/cc-pvtz, original source: doi 10.1016/j.proci.2010.05.066""", +) + +entry( + index = 1514, + label = "CH3O-2 + HO2_r12 <=> CH3OH_p + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.4e+11, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + rank=3, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, Multichannel RRKM, original source: doi 10.1021/jp112081r""", +) + +entry( + index = 1515, + label = "CH4O + CH3_r3 <=> CH2OH_p + CH4", + degeneracy = 3, + kinetics = Arrhenius( + A = (2.19e-07, 'cm^3/(mol*s)'), + n = 5.58, + Ea = (3896.3, 'cal/mol'), + T0 = (1, 'K'), + ), + rank=3, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, MP2//B3LYP/6-311++G(3df,3pd), original source: doi 10.1016/j.comptc.2015.10.009""", +) + +entry( + index = 1516, + label = "CH3OOH_rC + H <=> CH2OOH_p + H2_p", + degeneracy = 3, + kinetics = Arrhenius(A=(5.4e+10, 'cm^3/(mol*s)'), n=0, Ea=(1860, 'cal/mol'), T0=(1, 'K')), + rank=1, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1002/kin.550090209""", +) + +entry( + index = 1517, + label = "CH4O2 + H <=> CH3OO_p + H2_p", + degeneracy = 1, + kinetics = Arrhenius(A=(5.4e+10, 'cm^3/(mol*s)'), n=0, Ea=(1860, 'cal/mol'), T0=(1, 'K')), + rank=1, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1002/kin.550090209""", +) + +entry( + index = 1518, + label = "CH3OOH_rC + O_rad <=> CH2OOH_p + OH_p23", + degeneracy = 3, + kinetics = Arrhenius(A=(1.6e+13, 'cm^3/(mol*s)'), n=0, Ea=(4750, 'cal/mol'), T0=(1, 'K')), + rank=1, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", +) + +entry( + index = 1519, + label = "CH4O2 + O_rad <=> CH3OO_p + OH_p23", + degeneracy = 1, + kinetics = Arrhenius(A=(8.7e+12, 'cm^3/(mol*s)'), n=0, Ea=(4750, 'cal/mol'), T0=(1, 'K')), + rank=1, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", +) + +entry( + index = 1520, + label = "CH4O2 + OH <=> CH3OO_p + H2O_p", + degeneracy = 1, + kinetics = Arrhenius(A=(1.1e+12, 'cm^3/(mol*s)'), n=0, Ea=(-437, 'cal/mol'), T0=(1, 'K')), + rank=1, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", +) + +entry( + index = 1521, + label = "CH3OOH_rC + OH <=> CH2OOH_p + H2O_p", + degeneracy = 3, + kinetics = Arrhenius(A=(7.2e+11, 'cm^3/(mol*s)'), n=0, Ea=(-258, 'cal/mol'), T0=(1, 'K')), + rank=1, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", +) + +entry( + index = 1522, + label = "CH4O2 + HO2_r3 <=> CH3OO_p + H2O2_p13", + degeneracy = 1, + kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), + rank=1, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1002/kin.20352""", +) + +entry( + index = 1523, + label = "CH3O2 + CH4b <=> CH3OOH_p + CH3_p1", + degeneracy = 4, + kinetics = Arrhenius( + A = (0.00445, 'cm^3/(mol*s)'), + n = 4.691, + Ea = (19868, 'cal/mol'), + T0 = (1, 'K'), + Tmin=(400,'K'), + Tmax=(2000,'K'), + ), + rank=1, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1016/j.combustflame.2016.07.016""", +) + +entry( + index = 1524, + label = "C2H6 + H <=> C2H5b + H2_p", + degeneracy = 6, + kinetics = Arrhenius( + A = (1.15e+08, 'cm^3/(mol*s)'), + n = 1.9, + Ea = (7530, 'cal/mol'), + T0 = (1, 'K')), + rank=3, + shortDesc = u"""Training reaction from kinetics library: GRI-Mech3.0""", + longDesc = +u""" +The respective reaction in the more recent Klippenstein_Glarborg2016 library is in a duplicate form +and cannot be added as training unless refitting the data + +C2H6+H=C2H5+H2 7.35E+03 3.1 5340.02 +DUPLICATE +C2H6+H=C2H5+H2 3.26E+14 0 13666.81 +DUPLICATE +! R. Sivaramakrishnan, et al., Int. J. Chem. Kinet. 44 (2012) 194–205. +""", +) + +entry( + index = 1525, + label = "C2H6 + O_rad <=> C2H5b + OH_p23", + degeneracy = 6, + kinetics = Arrhenius(A=(180000, 'cm^3/(mol*s)'), n=2.8, Ea=(5800, 'cal/mol'), T0=(1, 'K')), + rank=1, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", +) + +entry( + index = 1526, + label = "C2H6 + OH <=> C2H5b + H2O_p", + degeneracy = 6, + kinetics = Arrhenius( + A = (1.61e+06, 'cm^3/(mol*s)'), + n = 2.224, + Ea = (740.73, 'cal/mol'), + T0 = (1, 'K'), + ), + rank=1, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1021/jp040186e""", +) + +entry( + index = 1527, + label = "C2H6 + HO2_r3 <=> C2H5b + H2O2_p13", + degeneracy = 6, + kinetics = Arrhenius(A=(26, 'cm^3/(mol*s)'), n=3.37, Ea=(15900, 'cal/mol'), T0=(1, 'K')), + rank=3, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, CBS-QB3, original source: doi 10.1016/j.proci.2004.08.076""", +) + +entry( + index = 1528, + label = "C2H6 + O2 <=> C2H5b + HO2", + degeneracy = 12, + kinetics = Arrhenius( + A = (2.92e+07, 'cm^3/(mol*s)'), + n = 1.9, + Ea = (49548, 'cal/mol'), + T0 = (1, 'K'), + ), + rank=3, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, CBS-Q, original source: doi 10.1021/jp304906u""", +) + +entry( + index = 1529, + label = "C2H6 + CH3_r3 <=> C2H5b + CH4", + degeneracy = 6, + kinetics = Arrhenius(A=(35, 'cm^3/(mol*s)'), n=3.44, Ea=(10384, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2000, 'K')), + rank=1, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1021/jp4073153""", +) + +entry( + index = 1530, + label = "CH3O2 + C2H6 <=> CH3OOH_p + C2H5b", + degeneracy = 6, + kinetics = Arrhenius(A=(19, 'cm^3/(mol*s)'), n=3.64, Ea=(17100, 'cal/mol'), T0=(1, 'K')), + rank=3, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, CBS-QB3, original source: doi 10.1021/jp0451142""", +) + +entry( + index = 1531, + label = "C2H4 + H <=> C2H3_p + H2_p", + degeneracy = 4, + kinetics = Arrhenius(A=(240, 'cm^3/(mol*s)'), n=3.62, Ea=(11266, 'cal/mol'), T0=(1, 'K')), + rank=1, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", +) + +entry( + index = 1532, + label = "C2H4 + OH <=> C2H3_p + H2O_p", + degeneracy = 4, + kinetics = Arrhenius(A=(0.13, 'cm^3/(mol*s)'), n=4.2, Ea=(-860, 'cal/mol'), T0=(1, 'K')), + rank=3, + shortDesc = u"""Taken from Klippenstein_Glarborg2016""", +) + +entry( + index = 1533, + label = "C2H4 + O2 <=> C2H3_p + HO2", + degeneracy = 8, + kinetics = Arrhenius(A=(7.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(60010, 'cal/mol'), T0=(1, 'K')), + rank=2, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, RQCISD(T)//QCISD, original source: doi 10.1021/jp0566820""", +) + +entry( + index = 1534, + label = "C2H6O + H <=> CH3CHOH_p + H2_p", + degeneracy = 2, + kinetics = Arrhenius(A=(8800, 'cm^3/(mol*s)'), n=2.68, Ea=(2913, 'cal/mol'), T0=(1, 'K')), + rank=1, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1021/jp104759d""", +) + +entry( + index = 1535, + label = "C2H6O-2 + H <=> CH2CH2OH_p + H2_p", + degeneracy = 3, + kinetics = Arrhenius(A=(5300, 'cm^3/(mol*s)'), n=2.81, Ea=(7491, 'cal/mol'), T0=(1, 'K')), + rank=1, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1021/jp104759d""", +) + +entry( + index = 1536, + label = "CH3CH2OH_rO + H <=> CH3CH2O_p + H2_p", + degeneracy = 1, + kinetics = Arrhenius(A=(950, 'cm^3/(mol*s)'), n=3.14, Ea=(8696, 'cal/mol'), T0=(1, 'K')), + rank=1, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1021/jp104759d""", +) + +entry( + index = 1537, + label = "C2H6O-2 + O_rad <=> CH2CH2OH_p + OH_p23", + degeneracy = 3, + kinetics = Arrhenius(A=(970, 'cm^3/(mol*s)'), n=3.23, Ea=(4660, 'cal/mol'), T0=(1, 'K')), + rank=2, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, CCSD(T)/6-311+G(3df,2p)//B3LYP/6-311+G(3df), original source: doi 10.1021/jp068977z""", +) + +entry( + index = 1538, + label = "C2H6O + O_rad <=> CH3CHOH_p + OH_p23", + degeneracy = 2, + kinetics = Arrhenius(A=(150000, 'cm^3/(mol*s)'), n=2.47, Ea=(876, 'cal/mol'), T0=(1, 'K')), + rank=2, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, CCSD(T)/6-311+G(3df,2p)//B3LYP/6-311+G(3df), original source: doi 10.1021/jp068977z""", +) + +entry( + index = 1539, + label = "CH3CH2OH_rO + O_rad <=> CH3CH2O_p + OH_p23", + degeneracy = 1, + kinetics = Arrhenius(A=(0.0015, 'cm^3/(mol*s)'), n=4.7, Ea=(1730, 'cal/mol'), T0=(1, 'K')), + rank=2, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, CCSD(T)/6-311+G(3df,2p)//B3LYP/6-311+G(3df), original source: doi 10.1021/jp068977z""", +) + +entry( + index = 1540, + label = "C2H6O + OH <=> CH3CHOH_p + H2O_p", + degeneracy = 2, + kinetics = Arrhenius(A=(450, 'cm^3/(mol*s)'), n=3.11, Ea=(-2666, 'cal/mol'), T0=(1, 'K')), + rank=3, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, MP-VTST, original source: doi 10.1039/C2FD20012K""", +) + +entry( + index = 1541, + label = "C2H6O-2 + OH <=> CH2CH2OH_p + H2O_p", + degeneracy = 3, + kinetics = Arrhenius(A=(9400, 'cm^3/(mol*s)'), n=2.67, Ea=(-1004, 'cal/mol'), T0=(1, 'K')), + rank=3, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, MP-VTST, original source: doi 10.1039/C2FD20012K""", +) + +entry( + index = 1542, + label = "C2H6O + HO2_r3 <=> CH3CHOH_p + H2O2_p13", + degeneracy = 2, + kinetics = Arrhenius(A=(8200, 'cm^3/(mol*s)'), n=2.55, Ea=(10750, 'cal/mol'), T0=(1, 'K')), + rank=3, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, RRKM, original source: doi 10.1002/(SICI)1097-4601(1999)31:3<183::AID-KIN3>3.0.CO;2-X""", +) + +entry( + index = 1543, + label = "C2H6O-2 + HO2_r3 <=> CH2CH2OH_p + H2O2_p13", + degeneracy = 3, + kinetics = Arrhenius(A=(12000, 'cm^3/(mol*s)'), n=2.55, Ea=(15750, 'cal/mol'), T0=(1, 'K')), + rank=3, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, RRKM, original source: doi 10.1002/(SICI)1097-4601(1999)31:3<183::AID-KIN3>3.0.CO;2-X""", +) + +entry( + index = 1544, + label = "CH3CH2OH_rO + HO2_r3 <=> CH3CH2O_p + H2O2_p13", + degeneracy = 1, + kinetics = Arrhenius(A=(2.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(24000, 'cal/mol'), T0=(1, 'K')), + rank=3, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, RRKM, original source: doi 10.1002/(SICI)1097-4601(1999)31:3<183::AID-KIN3>3.0.CO;2-X""", +) + +entry( + index = 1545, + label = "C2H6O + CH3_r3 <=> CH3CHOH_p + CH4", + degeneracy = 2, + kinetics = Arrhenius(A=(20, 'cm^3/(mol*s)'), n=3.37, Ea=(7630, 'cal/mol'), T0=(1, 'K')), + rank=3, + shortDesc = u"""Taken from Klippenstein_Glarborg2016""", +) + +entry( + index = 1546, + label = "C2H6O-2 + CH3_r3 <=> CH2CH2OH_p + CH4", + degeneracy = 3, + kinetics = Arrhenius(A=(2, 'cm^3/(mol*s)'), n=3.57, Ea=(7717, 'cal/mol'), T0=(1, 'K')), + rank=3, + shortDesc = u"""Taken from Klippenstein_Glarborg2016""", +) + +entry( + index = 1547, + label = "CH3CH2OH_rO + CH3_r3 <=> CH3CH2O_p + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(330, 'cm^3/(mol*s)'), n=3.3, Ea=(12283, 'cal/mol'), T0=(1, 'K')), + rank=3, + shortDesc = u"""Taken from Klippenstein_Glarborg2016""", +) + +entry( + index = 1548, + label = "C2H4O + H <=> CH3CO_p + H2_p", + degeneracy = 1, + kinetics = Arrhenius(A=(130000, 'cm^3/(mol*s)'), n=2.58, Ea=(1219, 'cal/mol'), T0=(1, 'K')), + rank=3, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, RRKM, original source: doi 10.1002/kin.20844""", +) + +entry( + index = 1549, + label = "CH3CHO_r1 + H <=> CH2CHO_p + H2_p", + degeneracy = 3, + kinetics = Arrhenius(A=(2700, 'cm^3/(mol*s)'), n=3.1, Ea=(5203, 'cal/mol'), T0=(1, 'K')), + rank=3, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, RRKM, original source: doi 10.1002/kin.20844""", +) + +entry( + index = 1550, + label = "C2H4O + O_rad <=> CH3CO_p + OH_p23", + degeneracy = 1, + kinetics = Arrhenius(A=(5.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(1808, 'cal/mol'), T0=(1, 'K')), + rank=1, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", +) + +entry( + index = 1551, + label = "C2H4O + OH <=> CH3CO_p + H2O_p", + degeneracy = 1, + kinetics = Arrhenius(A=(2.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(-709, 'cal/mol'), T0=(1, 'K')), + rank=1, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1016/j.proci.2014.06.112""", +) + +entry( + index = 1552, + label = "CH3CHO_r1 + OH <=> CH2CHO_p + H2O_p", + degeneracy = 3, + kinetics = Arrhenius(A=(8.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(5313, 'cal/mol'), T0=(1, 'K')), + rank=1, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1016/j.proci.2014.06.112""", +) + +entry( + index = 1553, + label = "C2H4O + HO2_r3 <=> CH3CO_p + H2O2_p13", + degeneracy = 1, + kinetics = Arrhenius(A=(1.7e+13, 'cm^3/(mol*s)'), n=0, Ea=(16293, 'cal/mol'), T0=(1, 'K')), + rank=3, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, DFT, original source: doi 10.1002/jcc.21756""", +) + +entry( + index = 1554, + label = "CH3CHO_r1 + HO2_r3 <=> CH2CHO_p + H2O2_p13", + degeneracy = 3, + kinetics = Arrhenius(A=(1.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(23248, 'cal/mol'), T0=(1, 'K')), + rank=3, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, DFT, original source: doi 10.1002/jcc.21756""", +) + +entry( + index = 1555, + label = "C2H4O + O2 <=> CH3CO_p + HO2", + degeneracy = 2, + kinetics = Arrhenius(A=(120000, 'cm^3/(mol*s)'), n=2.5, Ea=(37554, 'cal/mol'), T0=(1, 'K')), + rank=1, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", +) + +entry( + index = 1556, + label = "C2H4O + CH3_r3 <=> CH3CO_p + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.5e-08, 'cm^3/(mol*s)'), + n = 6.21, + Ea = (1629, 'cal/mol'), + T0 = (1, 'K'), + ), + rank=1, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", +) + +entry( + index = 1557, + label = "CH3CH2OO_r3 + HO2_r12 <=> CH3CH2OOH_p + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.5e+11, 'cm^3/(mol*s)'), n=0, Ea=(-1391, 'cal/mol'), T0=(1, 'K')), + rank=3, + shortDesc = u"""Taken from Klippenstein_Glarborg2016""", +) + +entry( + index = 1558, + label = "CH3C(O)OO_r3 + HO2_r12 <=> CH3C(O)OOH_p + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+11, 'cm^3/(mol*s)'), n=0, Ea=(-1950, 'cal/mol'), T0=(1, 'K')), + rank=1, + shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", +) From 353927ccb4993cdd2a86d0a142ac4622d7ba5fdd Mon Sep 17 00:00:00 2001 From: Max Liu Date: Wed, 21 Mar 2018 22:32:00 -0400 Subject: [PATCH 052/203] Add CO and CS to ene group in Diels_alder_addition They could be matched in the product template but were not included in the reactant template, causing undeterminable kinetics errors. --- input/kinetics/families/Diels_alder_addition/groups.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/input/kinetics/families/Diels_alder_addition/groups.py b/input/kinetics/families/Diels_alder_addition/groups.py index 60bb680316..f5e22efc73 100644 --- a/input/kinetics/families/Diels_alder_addition/groups.py +++ b/input/kinetics/families/Diels_alder_addition/groups.py @@ -55,8 +55,8 @@ label = "ene", group = """ -1 *1 [Cd,Cdd,O2d,S2d,S4d,S6d,N3d,N5dc] u0 {2,D} -2 *2 [Cd,O2d,S2d,S4d,S6d,N3d,N5dc] u0 {1,D} +1 *1 [Cd,Cdd,CO,CS,O2d,S2d,S4d,S6d,N3d,N5dc] u0 {2,D} +2 *2 [Cd,CO,CS,O2d,S2d,S4d,S6d,N3d,N5dc] u0 {1,D} """, kinetics = None, ) From 16266c3dbf6b85541c300585af32a278e9887f1b Mon Sep 17 00:00:00 2001 From: Xiaorui Date: Thu, 3 May 2018 17:04:14 -0400 Subject: [PATCH 053/203] modify the recipe for R_Addition_COm to make it reasonable --- input/kinetics/families/R_Addition_COm/groups.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/input/kinetics/families/R_Addition_COm/groups.py b/input/kinetics/families/R_Addition_COm/groups.py index f2a06cc6c1..2fa926dc67 100644 --- a/input/kinetics/families/R_Addition_COm/groups.py +++ b/input/kinetics/families/R_Addition_COm/groups.py @@ -13,8 +13,8 @@ recipe(actions=[ ['LOSE_PAIR', '*1', '1'], - ['GAIN_PAIR', '*3', '1'], ['CHANGE_BOND', '*1', -1, '*3'], + ['GAIN_PAIR', '*3', '1'], ['GAIN_RADICAL', '*1', '1'], ['FORM_BOND', '*1', 1, '*2'], ['LOSE_RADICAL', '*2', '1'], From 43e6af1a783f46248705cb3cebbbc5aa2a65b80e Mon Sep 17 00:00:00 2001 From: alongd Date: Mon, 21 May 2018 09:16:57 -0400 Subject: [PATCH 054/203] Updated degeneracy in HSSH_1bar --- input/kinetics/libraries/Sulfur/HSSH_1bar/reactions.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/input/kinetics/libraries/Sulfur/HSSH_1bar/reactions.py b/input/kinetics/libraries/Sulfur/HSSH_1bar/reactions.py index fbbbc26834..e510e4df79 100644 --- a/input/kinetics/libraries/Sulfur/HSSH_1bar/reactions.py +++ b/input/kinetics/libraries/Sulfur/HSSH_1bar/reactions.py @@ -26,7 +26,7 @@ entry( index = 1, label = "H2S + S <=> SH + SH", - degeneracy = 1, + degeneracy = 2, kinetics = MultiArrhenius( arrhenius = [ Arrhenius(A=(1.18e+18, 'cm^3/(mol*s)'), n=-1.685, Ea=(5975, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), From a11158ebb8c6f933906e28ca4b3dba1a1242945d Mon Sep 17 00:00:00 2001 From: alongd Date: Mon, 21 May 2018 09:17:38 -0400 Subject: [PATCH 055/203] Elaborated O_Orad forbidden group in disprop To account for sulfur/oxigen combunations --- input/kinetics/families/Disproportionation/groups.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/input/kinetics/families/Disproportionation/groups.py b/input/kinetics/families/Disproportionation/groups.py index ae2fa7d5a7..1fcc45e96d 100644 --- a/input/kinetics/families/Disproportionation/groups.py +++ b/input/kinetics/families/Disproportionation/groups.py @@ -3183,11 +3183,11 @@ ) forbidden( - label = "O_Orad", + label = "O_Srad", group = """ -1 *2 O u0 {2,S} {3,S} -2 *3 O u1 {1,S} +1 *2 [O,S] u0 p2 {2,S} {3,S} +2 *3 [O,S] u1 p2 {1,S} 3 *4 H u0 {1,S} """, shortDesc = u"""""", From 3255cf699aa0d9df6dbdb8451854c4acbc8a89a7 Mon Sep 17 00:00:00 2001 From: alongd Date: Mon, 21 May 2018 09:21:27 -0400 Subject: [PATCH 056/203] Corrected the SH + O2 <=> HSO2 GlarborgMarshall reaction --- .../libraries/Sulfur/GlarborgMarshall/reactions.py | 14 +++++++++----- 1 file changed, 9 insertions(+), 5 deletions(-) diff --git a/input/kinetics/libraries/Sulfur/GlarborgMarshall/reactions.py b/input/kinetics/libraries/Sulfur/GlarborgMarshall/reactions.py index fbe6a6bc64..f73f804609 100644 --- a/input/kinetics/libraries/Sulfur/GlarborgMarshall/reactions.py +++ b/input/kinetics/libraries/Sulfur/GlarborgMarshall/reactions.py @@ -553,8 +553,7 @@ entry( index = 62, - # label = "SH + O2 <=> HSO2", - label = "SH + O2 <=> HSOO", + label = "SH + O2 <=> HSO2", degeneracy = 1, kinetics = Lindemann( arrheniusHigh = Arrhenius(A=(2e+14, 'cm^3/(mol*s)'), n=-0.26, Ea=(298, 'cal/mol'), T0=(1, 'K')), @@ -569,9 +568,14 @@ longDesc = u""" GOU/MAR05 -alongd comment: taken from doi: 10.1021/j100027a025, calc at G2_RRKM//MP2=FULL/6-31G(d) -Although HSO2 is described in the present library source (10.1002/kin.20778) as H-S*(=O)=O, SMILES O=[SH]=O, -it is in fact a peroxide, SMILES SO[O], according to the source (10.1021/j100027a025) +alongd comments: +I'm uncertain how this (important) rate was derived. +The source GOU/MAR05 seems to be https://doi.org/10.1016/j.proci.2004.08.214, +however this reaction isn't mentioned there. +It might have been taken from doi: 10.1021/j100027a025 instead (similar authors, but from 1995) +but this 1995 study discusses SH + O2 = HSOO, not HSO2 +Bill and I sent an email to Prof. Marshall inquiring about this rate, but did not receive any answer yet. +However, I'm leaving this entry active since it's a very important reaction in H2S systems that RMG won't have otherwise """, ) From 88a0f2defa34c78dc78f6b8e6b8ffa1db9d5154f Mon Sep 17 00:00:00 2001 From: alongd Date: Thu, 29 Mar 2018 15:36:14 -0400 Subject: [PATCH 057/203] Updated degeneracies in primarySulfurLibrary --- .../primarySulfurLibrary/reactions.py | 72 +++++++++---------- 1 file changed, 36 insertions(+), 36 deletions(-) diff --git a/input/kinetics/libraries/primarySulfurLibrary/reactions.py b/input/kinetics/libraries/primarySulfurLibrary/reactions.py index 5ae48eb872..afe925661f 100644 --- a/input/kinetics/libraries/primarySulfurLibrary/reactions.py +++ b/input/kinetics/libraries/primarySulfurLibrary/reactions.py @@ -112,7 +112,7 @@ entry( index = 3, label = "S + O2 <=> SO + O", - degeneracy = 1, + degeneracy = 2, kinetics=Arrhenius(A=(5.43e+05, 'cm^3/(mol*s)', '+|-', 1.63E+04), n=2.11, Ea=(-1451, 'cal/mol', '+|-', 238), T0=(1, 'K'), Tmin=(298, 'K'), Tmax=(3460, 'K')), shortDesc = u"""[Lin2004]""", @@ -207,7 +207,7 @@ entry( index = 7, label = "SO2 + H <=> HOSO", - degeneracy = 1, + degeneracy = 2, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2.59e+12, 'cm^3/(mol*s)'), n=1.63, Ea=(7339, 'cal/mol'), T0=(300, 'K'), Tmin=(300, 'K'), Tmax=(1700, 'K')), arrheniusLow = Arrhenius(A=(1.14e+22, 'cm^6/(mol^2*s)'), n=-6.14, Ea=(11075, 'cal/mol'), T0=(300, 'K'), Tmin=(300, 'K'), Tmax=(1700, 'K')), @@ -246,7 +246,7 @@ entry( index = 9, label = "SO2 + H <=> SO + OH", - degeneracy = 1, + degeneracy = 2, kinetics = Arrhenius(A=(6.74e+21, 'cm^3/(mol*s)'), n=-2.22, Ea=(30736, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), shortDesc = u"""[Pilling2002b]""", @@ -268,7 +268,7 @@ entry( index = 10, label = "SO3 + H <=> SO2 + OH", - degeneracy = 1, + degeneracy = 3, kinetics = Arrhenius(A=(8.4e+09, 'cm^3/(mol*s)'), n=1.22, Ea=(3320, 'cal/mol'), T0=(1, 'K'), Tmin=(700, 'K'), Tmax=(2000, 'K')), shortDesc = u"""[Marshall2007a]""", @@ -283,7 +283,7 @@ entry( index = 11, label = "SO3 + O <=> SO2 + O2", - degeneracy = 1, + degeneracy = 3, kinetics = Arrhenius(A=(2.8e+04, 'cm^3/(mol*s)'), n=2.57, Ea=(29210, 'cal/mol'), T0=(1, 'K')), shortDesc = u"""[Marshall2007a]""", longDesc = @@ -299,7 +299,7 @@ entry( index = 12, label = "SO3 + OH <=> SO2 + HO2", - degeneracy = 1, + degeneracy = 3, kinetics = Arrhenius(A=(4.8e+04, 'cm^3/(mol*s)'), n=2.46, Ea=(27225, 'cal/mol'), T0=(1, 'K'), Tmin=(800, 'K'), Tmax=(2000, 'K')), shortDesc = u"""[Marshall2007a]""", @@ -316,7 +316,7 @@ entry( index = 13, label = "SO + HO2 <=> SO2 + OH", - degeneracy = 1, + degeneracy = 2, kinetics = Arrhenius(A=(3.7e+03, 'cm^3/(mol*s)'), n=2.42, Ea=(7660, 'cal/mol'), T0=(1, 'K')), shortDesc = u"""[Marshall2007b]""", longDesc = @@ -330,7 +330,7 @@ entry( index = 14, label = "HSO + O2 <=> HSO2 + O", - degeneracy = 1, + degeneracy = 2, kinetics = Arrhenius(A=(8.4e-07, 'cm^3/(mol*s)'), n=5.10, Ea=(11312, 'cal/mol'), T0=(1, 'K')), shortDesc = u"""[Marshall2007b]""", longDesc = @@ -407,7 +407,7 @@ entry( index = 19, label = "SH + O2 <=> SO + OH", - degeneracy = 1, + degeneracy = 2, kinetics = Arrhenius(A=(7.5e+04, 'cm^3/(mol*s)'), n=2.052, Ea=(16396, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), shortDesc = u"""[Sendt2009a]""", @@ -423,7 +423,7 @@ entry( index = 20, label = "SH + O2 <=> HSO + O", - degeneracy = 1, + degeneracy = 2, kinetics = Arrhenius(A=(2.3e+06, 'cm^3/(mol*s)'), n=1.816, Ea=(20005, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), shortDesc = u"""[Sendt2009a]""", @@ -479,7 +479,7 @@ entry( index = 77, label = "HSO2 <=> HSO + O", - degeneracy = 1, + degeneracy = 2, kinetics = Arrhenius(A=(2.02e+13, 's^-1'), n=0, Ea=(88, 'kcal/mol'), T0=(1, 'K')), shortDesc = u"""estimated by alongd""", longDesc = @@ -524,7 +524,7 @@ entry( index = 23, label = "SO2 + CO <=> SO + CO2", - degeneracy = 1, + degeneracy = 2, kinetics = Arrhenius(A=(2.7e+12, 'cm^3/(mol*s)'), n=0, Ea=(48300, 'cal/mol'), T0=(1, 'K')), shortDesc = u"""[GlarBozz]""", longDesc = @@ -539,7 +539,7 @@ entry( index = 24, label = "SO + O2 <=> SO2 + O", - degeneracy = 1, + degeneracy = 2, kinetics = Arrhenius(A=(9.03e+06, 'cm^3/(mol*s)'), n=1.4, Ea=(3712, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(3500, 'K')), shortDesc = u"""[Garland1998]""", @@ -555,7 +555,7 @@ entry( index = 25, label = "SO2 + S <=> SO + SO", - degeneracy = 1, + degeneracy = 2, kinetics = Arrhenius(A=(5.89e+12, 'cm^3/(mol*s)'), n=0, Ea=(9034, 'cal/mol'), T0=(1, 'K'), Tmin=(1120, 'K'), Tmax=(1540, 'K')), shortDesc = u"""[Tezaki2003]""", @@ -571,7 +571,7 @@ entry( index = 26, label = "H2S + O <=> HSO + H", - degeneracy = 1, + degeneracy = 2, kinetics = Arrhenius(A=(1.4e+09, 'cm^3/(mol*s)'), n=1.10, Ea=(5099, 'cal/mol'), T0=(1, 'K')), shortDesc = u"""[Marshall1995]""", longDesc = @@ -595,7 +595,7 @@ entry( index = 27, label = "H2S + O <=> SH + OH", - degeneracy = 1, + degeneracy = 2, kinetics = Arrhenius(A=(7.47e+07, 'cm^3/(mol*s)','+|-',4.48e+06), n=1.746, Ea=(2895, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K')), shortDesc = u"""[Marshall1995]""", @@ -720,7 +720,7 @@ entry( index = 34, label = "CS2 + H <=> CS + SH", - degeneracy = 1, + degeneracy = 2, kinetics = Arrhenius(A=(1.4e+15, 'cm^3/(mol*s)'), n=0, Ea=(18380, 'cal/mol'), T0=(1, 'K'), Tmin=(1170, 'K'), Tmax=(1830, 'K')), shortDesc = u"""[Roth1996a]""", @@ -786,7 +786,7 @@ entry( index = 38, label = "H2S + H <=> SH + H2", - degeneracy = 1, + degeneracy = 2, kinetics = Arrhenius(A=(3.5e+07, 'cm^3/(mol*s)'), n=1.94, Ea=(904, 'cal/mol'), T0=(1, 'K'), Tmin=(190, 'K'), Tmax=(2237, 'K')), shortDesc = u"""[Marshall1999b]""", @@ -803,7 +803,7 @@ entry( index = 39, label = "H2S + S <=> SH + SH", - degeneracy = 1, + degeneracy = 2, kinetics = Arrhenius(A=(7.4e+06, 'cm^3/(mol*s)'), n=2.297, Ea=(9011, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), shortDesc = u"""[Sendt2008]""", @@ -829,7 +829,7 @@ entry( index = 40, label = "S + H2 <=> SH + H", - degeneracy = 1, + degeneracy = 2, kinetics = Arrhenius(A=(1.58e+14, 'cm^3/(mol*s)'), n=0, Ea=(19700, 'cal/mol'), T0=(1, 'K'), Tmin=(2740, 'K'), Tmax=(3570, 'K')), shortDesc = u"""[Matsui1996a]""", @@ -845,7 +845,7 @@ entry( index = 41, label = "S + CH4 <=> SH + CH3", - degeneracy = 1, + degeneracy = 4, kinetics = Arrhenius(A=(2.04e+14, 'cm^3/(mol*s)'), n=0, Ea=(19910, 'cal/mol'), T0=(1, 'K')), shortDesc = u"""[Matsui1996b]""", longDesc = @@ -861,7 +861,7 @@ entry( index = 42, label = "S + C2H6 <=> SH + C2H5", - degeneracy = 1, + degeneracy = 6, kinetics = Arrhenius(A=(1.23e+14, 'cm^3/(mol*s)'), n=0, Ea=(14750, 'cal/mol'), T0=(1, 'K')), shortDesc = u"""[Matsui1996b]""", longDesc = @@ -895,7 +895,7 @@ entry( index = 44, label = "S2 + H <=> HSS", - degeneracy = 1, + degeneracy = 2, kinetics = ThirdBody( arrheniusLow = Arrhenius(A=(1.15e+25, 'cm^6/(mol^2*s)'), n=-2.840, Ea=(1665, 'cal/mol'), T0 = (1, 'K'), Tmin=(873, 'K'), Tmax=(1423, 'K')), @@ -986,7 +986,7 @@ entry( index = 51, label = "HSS + HSS <=> HSSH + S2", - degeneracy = 1, + degeneracy = 2, kinetics = Arrhenius(A=(9.56e+00, 'cm^3/(mol*s)'), n=3.370, Ea=(-1672, 'cal/mol'), T0 = (1, 'K'), Tmin=(873, 'K'), Tmax=(1423, 'K')), shortDesc = u"""[Sendt2002]""", @@ -1003,7 +1003,7 @@ entry( index = 52, label = "HSSH + H <=> HSS + H2", - degeneracy = 1, + degeneracy = 2, kinetics = Arrhenius(A=(4.99e+07, 'cm^3/(mol*s)'), n=1.933, Ea=(-1408, 'cal/mol'), T0 = (1, 'K'), Tmin=(873, 'K'), Tmax=(1423, 'K')), shortDesc = u"""[Sendt2002]""", @@ -1020,7 +1020,7 @@ entry( index = 53, label = "HSSH + H <=> H2S + SH", - degeneracy = 1, + degeneracy = 2, kinetics = Arrhenius(A=(3.66e+08, 'cm^3/(mol*s)'), n=1.724, Ea=(467, 'cal/mol'), T0 = (1, 'K'), Tmin=(873, 'K'), Tmax=(1423, 'K')), shortDesc = u"""[Sendt2002]""", @@ -1036,7 +1036,7 @@ entry( index = 54, label = "HSSH + SH <=> H2S + HSS", - degeneracy = 1, + degeneracy = 2, kinetics = Arrhenius(A=(6.40e+03, 'cm^3/(mol*s)'), n=2.980, Ea=(-1480, 'cal/mol'), T0 = (1, 'K'), Tmin=(873, 'K'), Tmax=(1423, 'K')), shortDesc = u"""[Sendt2002]""", @@ -1053,7 +1053,7 @@ entry( index = 55, label = "HSSH + S <=> HSS + SH", - degeneracy = 1, + degeneracy = 2, kinetics = Arrhenius(A=(2.85e+06, 'cm^3/(mol*s)'), n=2.310, Ea=(1204, 'cal/mol'), T0 = (1, 'K'), Tmin=(873, 'K'), Tmax=(1423, 'K')), shortDesc = u"""[Sendt2002]""", @@ -1087,7 +1087,7 @@ entry( index = 57, label = "CH3SH + H <=> CH2SH + H2", - degeneracy = 1, + degeneracy = 3, kinetics = Arrhenius(A=(4.16e+03, 'cm^3/(mol*s)'), n=2.925, Ea=(4747, 'cal/mol'), T0 = (1, 'K'), Tmin=(250, 'K'), Tmax=(3000, 'K')), shortDesc = u"""[Marshall2015b]""", @@ -1135,7 +1135,7 @@ entry( index = 60, label = "S + C2H2 <=> HCCS + H", - degeneracy = 1, + degeneracy = 2, kinetics = Troe( arrheniusHigh = Arrhenius(A=(1.26e+13, 'cm^3/(mol*s)'), n=0.00, Ea=(2677, 'cal/mol'), T0=(300, 'K'), Tmin=(300, 'K'), Tmax=(1000, 'K')), arrheniusLow = Arrhenius(A=(3.6e+29, 'cm^6/(mol^2*s)'), n=-3.55, Ea=(3955, 'cal/mol'), T0=(300, 'K'), Tmin=(300, 'K'), Tmax=(1000, 'K')), @@ -1151,7 +1151,7 @@ entry( index = 61, label = "S + CS2 <=> CS + S2", - degeneracy = 1, + degeneracy = 2, kinetics = Arrhenius(A=(6.87e+13, 'cm^3/(mol*s)'), n=0.00, Ea=(8843, 'cal/mol'), T0=(1, 'K'), Tmin=(690, 'K'), Tmax=(1040, 'K')), shortDesc = u"""[Marshall2011a]""", @@ -1165,7 +1165,7 @@ entry( index = 62, label = "HOSO2 + O2 <=> SO3 + HO2", - degeneracy = 1, + degeneracy = 2, duplicate=True, kinetics = Arrhenius(A=(1.848e-06, 'cm^3/(mol*s)','*|/',5.17556), n=5.40, Ea=(94.02, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), @@ -1182,7 +1182,7 @@ entry( index = 63, label = "HOSO2 + O2 <=> SO3 + HO2", - degeneracy = 1, + degeneracy = 2, duplicate=True, kinetics = Chebyshev( coeffs = [ @@ -1208,7 +1208,7 @@ entry( index = 64, label = "H2S + OH <=> H2O + SH", - degeneracy = 1, + degeneracy = 2, kinetics = Arrhenius(A=(3.82e+06, 'cm^3/(mol*s)','*|/',1.5773), n=2.04583, Ea=(-1039, 'cal/mol','+|-',65), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2400, 'K')), shortDesc = u"""[Truhlar2007]""", @@ -1262,7 +1262,7 @@ entry( index = 65, label = "HSSH <=> HSS + H", - degeneracy = 1, + degeneracy = 2, kinetics = Arrhenius(A=(4.70e+17, 's^-1'), n=-0.076, Ea=(310, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), shortDesc = u"""[Sendt2009b]""", @@ -1328,7 +1328,7 @@ entry( index = 70, label = "H2S + S <=> HSSH", - degeneracy = 1, + degeneracy = 2, kinetics = Troe( arrheniusHigh = Arrhenius(A=(6.38e+07, 'cm^3/(mol*s)'), n=1.280, Ea=(-2, 'kJ/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius(A=(2.40e+21, 'cm^6/(mol^2*s)'), n=-1.612, Ea=(7, 'kJ/mol'), T0=(1, 'K')), From c2f3c8d4486041dbdd102bad635a7bd602f7a15f Mon Sep 17 00:00:00 2001 From: alongd Date: Thu, 29 Mar 2018 15:40:07 -0400 Subject: [PATCH 058/203] minor: added a '-' sign in a primarySulfurLibrary comment --- input/kinetics/libraries/primarySulfurLibrary/reactions.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/input/kinetics/libraries/primarySulfurLibrary/reactions.py b/input/kinetics/libraries/primarySulfurLibrary/reactions.py index afe925661f..9343888428 100644 --- a/input/kinetics/libraries/primarySulfurLibrary/reactions.py +++ b/input/kinetics/libraries/primarySulfurLibrary/reactions.py @@ -498,7 +498,7 @@ Ea = H(HSO) + H(O) - H(HSO2) (values taken at 1000 K) Ea = 2.19 + 63.12 - (-22.66) =~ 88.0 kcal/mol -k(T) = 2.02e+13 * exp(88 kcal/mol / RT) cm3/mol*s +k(T) = 2.02e+13 * exp(-88 kcal/mol / RT) cm3/mol*s Also available in reverse from the GlarborgH2S library (doi: 10.1002/kin.21055): entry( From 2a31e033d04b748ec16dbd8dfcd8f40f0624556f Mon Sep 17 00:00:00 2001 From: alongd Date: Mon, 21 May 2018 09:27:22 -0400 Subject: [PATCH 059/203] Added allow_pdep_route flags to entries in primarySulfurLibrary --- .../primarySulfurLibrary/reactions.py | 87 ++++++++++--------- 1 file changed, 48 insertions(+), 39 deletions(-) diff --git a/input/kinetics/libraries/primarySulfurLibrary/reactions.py b/input/kinetics/libraries/primarySulfurLibrary/reactions.py index 9343888428..dfa386551d 100644 --- a/input/kinetics/libraries/primarySulfurLibrary/reactions.py +++ b/input/kinetics/libraries/primarySulfurLibrary/reactions.py @@ -804,6 +804,7 @@ index = 39, label = "H2S + S <=> SH + SH", degeneracy = 2, + allow_pdep_route = True, kinetics = Arrhenius(A=(7.4e+06, 'cm^3/(mol*s)'), n=2.297, Ea=(9011, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), shortDesc = u"""[Sendt2008]""", @@ -926,45 +927,53 @@ """, ) -# entry( -# index = 48, -# label = "HSS + H <=> S2 + H2", -# degeneracy = 1, -# kinetics = Arrhenius(A=(1.23e+08, 'cm^3/(mol*s)'), n=1.653, Ea=(-1105, 'cal/mol'), T0 = (1, 'K'), -# Tmin=(873, 'K'), Tmax=(1423, 'K')), -# shortDesc = u"""[Sendt2002]""", -# longDesc = -# u""" -# commented out: This reaction has two pathways. The current entry only describes one. -# The other one is PDep and is given at 1 bar in the Sulfur/HSSH_1bar library -# -# Part of the "SOx" subset -# k11 -# -# Also available from [Sendt2009b] -# """, -# ) - -# entry( -# index = 49, -# label = "HSS + H <=> H2S + S", -# degeneracy = 1, -# kinetics = Arrhenius(A=(4.41e+13, 'cm^3/(mol*s)'), n=0, Ea=(6326, 'cal/mol'), T0 = (1, 'K'), -# Tmin=(873, 'K'), Tmax=(1423, 'K')), -# shortDesc = u"""[Sendt2002]""", -# longDesc = -# u""" -# commented out: This reaction has two pathways. The current entry only describes one. -# The other one is PDep and is given at 1 bar in the Sulfur/HSSH_1bar library -# -# Part of the "HxSy" subset -# k12 -# TST -# Validated in T range: 873-1423 K -# -# Also available from [Sendt2009b] -# """, -# ) +entry( + index = 48, + label = "HSS + H <=> S2 + H2", + degeneracy = 1, + allow_pdep_route = True, + kinetics = Arrhenius(A=(1.23e+08, 'cm^3/(mol*s)'), n=1.653, Ea=(-1105, 'cal/mol'), T0 = (1, 'K'), + Tmin=(873, 'K'), Tmax=(1423, 'K')), + shortDesc = u"""[Sendt2002]""", + longDesc = +u""" +This reaction has two pathways. The current entry only describes one. +The other one is PDep and is given at 1 bar in the Sulfur/HSSH_1bar library +If running at 1 bar, give the Sulfur/HSSH_1bar library priority over this library. +Else, using this library with the current `allow_pdep_route` flag will allow RMG to add an additional PDep reaction +between the same reactants and products. + +Part of the "SOx" subset +k11 + +Also available from [Sendt2009b] +""", +) + +entry( + index = 49, + label = "HSS + H <=> H2S + S", + degeneracy = 1, + allow_pdep_route = True, + kinetics = Arrhenius(A=(4.41e+13, 'cm^3/(mol*s)'), n=0, Ea=(6326, 'cal/mol'), T0 = (1, 'K'), + Tmin=(873, 'K'), Tmax=(1423, 'K')), + shortDesc = u"""[Sendt2002]""", + longDesc = +u""" +This reaction has two pathways. The current entry only describes one. +The other one is PDep and is given at 1 bar in the Sulfur/HSSH_1bar library +If running at 1 bar, give the Sulfur/HSSH_1bar library priority over this library. +Else, using this library with the current `allow_pdep_route` flag will allow RMG to add an additional PDep reaction +between the same reactants and products. + +Part of the "HxSy" subset +k12 +TST +Validated in T range: 873-1423 K + +Also available from [Sendt2009b] +""", +) entry( index = 50, From c15f25eadf9f7a9cd8186562978537f9e85f4144 Mon Sep 17 00:00:00 2001 From: alongd Date: Thu, 5 Apr 2018 13:33:18 -0400 Subject: [PATCH 060/203] Added entries to primaryNS thermo library - OOSHO - OSOOH - SH - HOOS - NH2NHN(S) - N4H6 --- input/thermo/libraries/primaryNS.py | 327 ++++++++++++++++++++++++++++ 1 file changed, 327 insertions(+) diff --git a/input/thermo/libraries/primaryNS.py b/input/thermo/libraries/primaryNS.py index ee43bdc72d..e34b64b1f4 100644 --- a/input/thermo/libraries/primaryNS.py +++ b/input/thermo/libraries/primaryNS.py @@ -1457,3 +1457,330 @@ =========== =========== =========== =========== =========== """, ) + +entry( + index=38, + label="OOSHO", + molecule= + """ +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 S u0 p1 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 O u0 p2 c0 {2,S} {5,S} +5 O u1 p2 c0 {4,S} + """, + thermo = NASA( + polynomials = [ + NASAPolynomial( + coeffs = [3.49301, 0.057111, -0.000324634, 8.35612e-07, -7.49669e-10, -4565.4, 10.0383], + Tmin = (10, 'K'), + Tmax = (362.268, 'K'), + ), + NASAPolynomial( + coeffs = [4.35851, 0.0143188, -9.83395e-06, 3.05114e-09, -3.54701e-13, -4410.02, 9.75165], + Tmin = (362.268, 'K'), + Tmax = (3000, 'K'), + ), + ], + Tmin = (10, 'K'), + Tmax = (3000, 'K'), + E0 = (-37.9856, 'kJ/mol'), + Cp0 = (33.2579, 'J/(mol*K)'), + CpInf = (103.931, 'J/(mol*K)'), + ), + shortDesc=u"""CCSD(T)-F12a/cc-pVTZ-f12//B3LYP/6-311G(2d,d,p)""", + longDesc= + u""" + SMILES: [O]O[SH]=O + + calculated by alongd (xq1194, xc1090) at the CCSD(T)-F12a/cc-pVTZ-f12//B3LYP/6-311G(2d,d,p) level of theory + frequencies calculated at B3LYP/6-311G(2d,d,p) + rotors calculated at B3LYP/6-311G(2d,pd) + + Thermodynamics for OOSHO: + Enthalpy of formation (298 K) = -5.082 kcal/mol + Entropy of formation (298 K) = 76.381 cal/(mol*K) + =========== =========== =========== =========== =========== + Temperature Heat cap. Enthalpy Entropy Free energy + (K) (cal/mol*K) (kcal/mol) (cal/mol*K) (kcal/mol) + =========== =========== =========== =========== =========== + 300 15.696 -5.050 76.485 -27.996 + 400 17.286 -3.402 81.215 -35.888 + 500 18.717 -1.600 85.231 -44.216 + 600 19.917 0.333 88.753 -52.918 + 800 21.734 4.510 94.748 -71.288 + 1000 22.932 8.986 99.737 -90.751 + 1500 24.268 20.858 109.346 -143.161 + 2000 24.630 33.097 116.386 -199.674 + 2400 24.822 42.988 120.894 -247.156 + =========== =========== =========== =========== =========== + """, +) + +entry( + index=39, + label="OSOOH", + molecule= + """ +multiplicity 2 +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {3,S} +3 S u1 p1 c0 {2,S} {4,D} +4 O u0 p2 c0 {3,D} +5 H u0 p0 c0 {1,S} + """, + thermo = NASA( + polynomials = [ + NASAPolynomial( + coeffs = [3.75941, 0.01881, 7.03236e-05, -3.28577e-07, 3.35762e-10, -20685.7, 10.7497], + Tmin = (10, 'K'), + Tmax = (396.765, 'K'), + ), + NASAPolynomial( + coeffs = [8.07624, 0.00716155, -6.13257e-06, 2.34914e-09, -3.22926e-13, -21279.1, -9.24738], + Tmin = (396.765, 'K'), + Tmax = (3000, 'K'), + ), + ], + Tmin = (10, 'K'), + Tmax = (3000, 'K'), + E0 = (-171.981, 'kJ/mol'), + Cp0 = (33.2579, 'J/(mol*K)'), + CpInf = (99.7737, 'J/(mol*K)'), + ), + shortDesc=u"""CCSD(T)-F12a/cc-pVTZ-f12//B3LYP/6-311G(2d,d,p)""", + longDesc= + u""" + SMILES: O=[S]OO + + calculated by alongd (xq1195, xc1091) at the CCSD(T)-F12a/cc-pVTZ-f12//B3LYP/6-311G(2d,d,p) level of theory + frequencies calculated at B3LYP/6-311G(2d,d,p) + rotors calculated at B3LYP/6-311G(2d,pd) + + Thermodynamics for OSOOH: + Enthalpy of formation (298 K) = -36.962 kcal/mol + Entropy of formation (298 K) = 76.823 cal/(mol*K) + =========== =========== =========== =========== =========== + Temperature Heat cap. Enthalpy Entropy Free energy + (K) (cal/mol*K) (kcal/mol) (cal/mol*K) (kcal/mol) + =========== =========== =========== =========== =========== + 300 19.037 -36.924 76.950 -60.009 + 400 20.074 -34.959 82.595 -67.997 + 500 20.662 -32.921 87.140 -76.491 + 600 21.126 -30.831 90.949 -85.401 + 800 21.762 -26.537 97.122 -104.234 + 1000 22.120 -22.145 102.021 -124.166 + 1500 22.483 -10.978 111.071 -177.585 + 2000 22.844 0.343 117.583 -234.822 + 2400 23.252 9.563 121.784 -282.719 + =========== =========== =========== =========== =========== + """, +) + +entry( + index = 40, + label = "SH", + molecule = +""" +multiplicity 2 +1 S u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.13333,-0.000378789,-2.77785e-06,5.37011e-09,-2.39401e-12,16027.7,0.161154], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.05381,0.00125888,-4.24917e-07,6.92959e-11,-4.28169e-15,16351.3,5.97355], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +Taken from the SulfurGlarborgH2S library +""", +) + +entry( + index = 41, + label = "HOOS", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {3,S} +3 S u1 p2 c0 {2,S} +4 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial( + coeffs = [3.73157, 0.0188787, -3.67753e-05, 3.44399e-08, -1.20186e-11, 6226.5, 8.96936], + Tmin = (10, 'K'), + Tmax = (846.872, 'K'), + ), + NASAPolynomial( + coeffs = [5.81757, 0.00423321, -2.34567e-06, 6.53755e-10, -7.20093e-14, 6045.05, 0.267052], + Tmin = (846.872, 'K'), + Tmax = (3000, 'K'), + ), + ], + Tmin = (10, 'K'), + Tmax = (3000, 'K'), + E0 = (51.72, 'kJ/mol'), + Cp0 = (33.2579, 'J/(mol*K)'), + CpInf = (78.9875, 'J/(mol*K)'), + ), + shortDesc = u"""CCSD(T)-F12/cc-pVTZ-f12//B3LYP/6-311G(2d,d,p)""", + longDesc = + u""" + SMILES: OO[S] + + calculated by alongd (xq1228, xc1102) at the CCSD(T)-F12/cc-pVTZ//B3LYP/6-311G(2d,d,p) level of theory + frequencies calculated at B3LYP/6-311G(2d,d,p) + rotor calculated at B3LYP/6-311G(2d,pd) + + Thermodynamics for HOOS: + Enthalpy of formation (298 K) = 15.728 kcal/mol + Entropy of formation (298 K) = 68.562 cal/(mol*K) + =========== =========== =========== =========== =========== + Temperature Heat cap. Enthalpy Entropy Free energy + (K) (cal/mol*K) (kcal/mol) (cal/mol*K) (kcal/mol) + =========== =========== =========== =========== =========== + 300 13.747 15.755 68.654 -4.841 + 400 14.498 17.171 72.720 -11.917 + 500 14.966 18.646 76.009 -19.359 + 600 15.304 20.160 78.769 -27.102 + 800 15.915 23.281 83.255 -43.322 + 1000 16.468 26.522 86.868 -60.346 + 1500 17.351 35.001 93.732 -105.597 + 2000 17.844 43.809 98.796 -153.784 + 2400 18.113 51.003 102.075 -193.976 + =========== =========== =========== =========== =========== + """, +) + +entry( + index = 42, + label = "NH2NHN(S)", + molecule = +""" +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {6,S} +3 N u0 p2 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial( + coeffs = [3.9699, 0.00187928, 5.2548e-05, -1.04631e-07, 6.53935e-11, 40913.3, 8.08867], + Tmin = (10, 'K'), + Tmax = (500.934, 'K'), + ), + NASAPolynomial( + coeffs = [2.84747, 0.0168672, -1.03741e-05, 3.12044e-09, -3.64782e-13, 40950.2, 11.9733], + Tmin = (500.934, 'K'), + Tmax = (3000, 'K'), + ), + ], + Tmin = (10, 'K'), + Tmax = (3000, 'K'), + E0 = (340.164, 'kJ/mol'), + Cp0 = (33.2579, 'J/(mol*K)'), + CpInf = (128.874, 'J/(mol*K)'), + ), + shortDesc = u"""CCSD(T)-F12/cc-pVTZ//B3LYP/6-311G(2d,d,p)""", + longDesc = + u""" + aug-SMILES: NN[N::] + + calculated by alongd (xq1241, xc1104) at the CCSD(T)-F12/cc-pVTZ//B3LYP/6-311G(2d,d,p) level of theory + frequencies calculated at B3LYP/6-311G(2d,d,p) + rotor calculated at B3LYP/6-311G(2d,pd) + + Thermodynamics for NH2NHN(S): + Enthalpy of formation (298 K) = 84.392 kcal/mol + Entropy of formation (298 K) = 65.190 cal/(mol*K) + =========== =========== =========== =========== =========== + Temperature Heat cap. Enthalpy Entropy Free energy + (K) (cal/mol*K) (kcal/mol) (cal/mol*K) (kcal/mol) + =========== =========== =========== =========== =========== + 300 13.846 84.420 65.282 64.835 + 400 16.110 85.921 69.584 58.087 + 500 17.994 87.629 73.388 50.935 + 600 19.594 89.510 76.814 43.422 + 800 22.157 93.698 82.820 27.442 + 1000 24.038 98.328 87.978 10.350 + 1500 26.810 111.127 98.319 -36.352 + 2000 28.243 124.921 106.246 -87.571 + 2400 29.030 136.384 111.468 -131.141 + =========== =========== =========== =========== =========== + """, +) + +entry( + index = 43, + label = "N4H6", + molecule = +""" +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 N u0 p1 c0 {1,S} {3,S} {7,S} +3 N u0 p1 c0 {2,S} {4,S} {8,S} +4 N u0 p1 c0 {3,S} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial( + coeffs = [3.4889, 0.0587737, -0.000306151, 8.66171e-07, -8.12383e-10, 33175.8, 8.41442], + Tmin = (10, 'K'), + Tmax = (374.732, 'K'), + ), + NASAPolynomial( + coeffs = [0.682102, 0.0385376, -2.42183e-05, 7.13449e-09, -8.02431e-13, 33738.6, 23.9032], + Tmin = (374.732, 'K'), + Tmax = (3000, 'K'), + ), + ], + Tmin = (10, 'K'), + Tmax = (3000, 'K'), + E0 = (275.806, 'kJ/mol'), + Cp0 = (33.2579, 'J/(mol*K)'), + CpInf = (220.334, 'J/(mol*K)'), + ), + shortDesc = u"""CCSD(T)-F12/cc-pVTZ//B3LYP/6-311G(2d,d,p)""", + longDesc = + u""" + SMILES: NNNN + + calculated by alongd (xq1240, xc1103) at the CCSD(T)-F12/cc-pVTZ//B3LYP/6-311G(2d,d,p) level of theory + frequencies calculated at B3LYP/6-311G(2d,d,p) + rotors calculated at B3LYP/6-311G(2d,pd) + + Thermodynamics for N4H6: + Enthalpy of formation (298 K) = 70.447 kcal/mol + Entropy of formation (298 K) = 76.012 cal/(mol*K) + =========== =========== =========== =========== =========== + Temperature Heat cap. Enthalpy Entropy Free energy + (K) (cal/mol*K) (kcal/mol) (cal/mol*K) (kcal/mol) + =========== =========== =========== =========== =========== + 300 20.615 70.488 76.150 47.643 + 400 25.155 72.775 82.697 39.696 + 500 29.287 75.502 88.765 31.120 + 600 32.835 78.613 94.427 21.957 + 800 38.426 85.770 104.683 2.024 + 1000 42.394 93.875 113.710 -19.835 + 1500 47.721 116.613 132.076 -81.501 + 2000 49.921 141.089 146.143 -151.198 + 2400 51.031 161.289 155.348 -211.545 + =========== =========== =========== =========== =========== + """, +) From 1c95ee04bab2a46416441ebcae513e1150610c4e Mon Sep 17 00:00:00 2001 From: alongd Date: Sun, 8 Apr 2018 15:18:48 -0400 Subject: [PATCH 061/203] Added N2SO to forbidden structures --- input/forbiddenStructures.py | 19 ++++++++++++++++++- 1 file changed, 18 insertions(+), 1 deletion(-) diff --git a/input/forbiddenStructures.py b/input/forbiddenStructures.py index 7f4ee82bd6..8a52797598 100644 --- a/input/forbiddenStructures.py +++ b/input/forbiddenStructures.py @@ -623,7 +623,7 @@ shortDesc = u"""""", longDesc = u""" -The S2--SH complex isn't a sable species (i.e., its geometry cannot be optimized with a reasonable NN--SH bond length), +The N2--SH complex isn't a sable species (i.e., its geometry cannot be optimized with a reasonable NN--SH bond length), yet it is predicted by RMG, e.g, by R_Addition_Multiple_Bond of [SH] to N#N. Other resonance structures of it which are forbidden as well via this entry are: @@ -641,6 +641,23 @@ """, ) +entry( + label = "N2SO", + species = +""" +1 O u0 p2 c0 {2,D} +2 S u0 p1 c0 {1,D} {3,D} +3 N u0 p0 c+1 {2,D} {4,D} +4 N u0 p2 c-1 {3,D} +""", + shortDesc = u"""""", + longDesc = +u""" +The N2--SO complex isn't a sable species (i.e., its geometry cannot be optimized with a reasonable NN--SO bond length), +yet it is predicted by RMG, e.g, by R_Addition_Multiple_Bond of [S][O] to N#N. +""", +) + entry( label = "SO3(T)", species = From 3b98510e587d0217a5b5390cdec24c6400b845b6 Mon Sep 17 00:00:00 2001 From: alongd Date: Tue, 1 May 2018 13:51:50 -0400 Subject: [PATCH 062/203] Minor comment fixes to primaryNitrogenLibrary --- input/kinetics/libraries/primaryNitrogenLibrary/reactions.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py b/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py index 918ea81d06..01ed44eae4 100644 --- a/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py +++ b/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py @@ -1906,7 +1906,7 @@ Part of the "N2H4 + N2O4" subset p. 264 T range: 700-2000 K -calculations done at the RCCSD(T)/6-311þG(3df,2p)//B3LYP/6-311G(d,p) level of theoty +calculations done at the RCCSD(T)/6-311+G(3df,2p)//B3LYP/6-311G(d,p) level of theory Only High Pressure Limit rate was taken; low limit and 1 atm rate are also available from the same source Also available from [Klippenstein2009a] in reverse: label = "NH2 + NH2 <=> N2H4", @@ -1914,7 +1914,7 @@ arrheniusHigh = Arrhenius(A=(9.33e-10, 's^-1'), n=-0.414, Ea=(66, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), arrheniusLow = Arrhenius(A=(2.7e+10, 'cm^3/(mol*s)'), n=-5.49, Ea=(1987, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), alpha=0.31, T3=(1e-30, 'K'), T1=(1e+30, 'K'), efficiencies={}), -Table 3, p. 10245, T range: 300-2500 K, calculated at the (CCSD(T) and CAS+1+2+QC level +Table 3, p. 10245, T range: 300-2500 K, calculated at the CCSD(T) and CAS+1+2+QC level """, ) From 2b12683537a1b1c3ce1b9b8a11829646a2c6c81b Mon Sep 17 00:00:00 2001 From: alongd Date: Mon, 21 May 2018 09:32:49 -0400 Subject: [PATCH 063/203] Added a general comment to primarySulfurLibrary re N2 --- input/kinetics/libraries/primarySulfurLibrary/reactions.py | 3 +++ 1 file changed, 3 insertions(+) diff --git a/input/kinetics/libraries/primarySulfurLibrary/reactions.py b/input/kinetics/libraries/primarySulfurLibrary/reactions.py index dfa386551d..c418e64f00 100644 --- a/input/kinetics/libraries/primarySulfurLibrary/reactions.py +++ b/input/kinetics/libraries/primarySulfurLibrary/reactions.py @@ -15,6 +15,9 @@ * C-S * HOSO2 + O2 surface +Using this library as is requires that N2 will be present in the RMG input file (even as a nonreactive species) since N2 +is defined as a specific third body collider in the `SO2 + O (+N2) <=> SO3 (+N2)` reaction. + Reference legend: [Baulch1992a] D.L. Baulch, C.J. Cobos, R.A. Cox, C. Esser, P. Frank, Th. Just, J.A. Kerr, M.J. Philling, J. Troe, R.W. Walker, J. Warnatz, "Evaluated Kinetic Data for Combustion Modelling", Journal of Physical and Chemical Reference Data, 1992, 21(3), 411, doi: 10.1063/1.555908 [Calvert1973] F.B. Wampler, K. Otsuka, J.G. Calvert, E.K. Damon, Int. J. Chem. Kin., 1973, 5(4), 669-690, doi: 10.1002/kin.550050417 From 2077e3e59782973c5f5aa4183592eb3827a7ef3f Mon Sep 17 00:00:00 2001 From: alongd Date: Tue, 8 May 2018 17:03:32 -0400 Subject: [PATCH 064/203] Added elementary_high_p flags to primaryNitrogenLibrary --- .../primaryNitrogenLibrary/reactions.py | 96 ++++++++++++++----- 1 file changed, 73 insertions(+), 23 deletions(-) diff --git a/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py b/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py index 01ed44eae4..9e6a2f1106 100644 --- a/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py +++ b/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py @@ -249,7 +249,9 @@ index = 5, label = "CH + N2 <=> HNCN", degeneracy = 1, - kinetics = Arrhenius(A=(1.65e+21, 'cm^3/(mol*s)'), n=-3.62, Ea=(14196, 'cal/mol'), T0=(1, 'K'), Tmin=(2000, 'K'), Tmax=(4000, 'K')), + kinetics = Arrhenius(A=(1.65e+21, 'cm^3/(mol*s)'), n=-3.62, Ea=(14196, 'cal/mol'), T0=(1, 'K'), + Tmin=(2000, 'K'), Tmax=(4000, 'K')), + elementary_high_p = True, shortDesc = u"""[Lin2000a]""", longDesc = u""" @@ -656,7 +658,9 @@ index = 29, label = "NCN + CN <=> NCNCN", degeneracy = 1, - kinetics = Arrhenius(A=(1.010e+09, 'cm^3/(mol*s)'), n=0, Ea=(-34691, 'cal/mol'), T0=(1, 'K'), Tmin=(2000, 'K'), Tmax=(4000, 'K')), + kinetics = Arrhenius(A=(1.010e+09, 'cm^3/(mol*s)'), n=0, Ea=(-34691, 'cal/mol'), T0=(1, 'K'), + Tmin=(2000, 'K'), Tmax=(4000, 'K')), + elementary_high_p = True, shortDesc = u"""[Lin2000a]""", longDesc = u""" @@ -702,7 +706,8 @@ label = "NCN <=> C(T) + N2", degeneracy = 1, kinetics = ThirdBody( - arrheniusLow = Arrhenius(A=(8.90e+14, 'cm^3/(mol*s)','+|-',1.78e+14), n=0, Ea=(62140, 'cal/mol'), T0 = (1, 'K'), Tmin=(2012, 'K'), Tmax=(2204, 'K'))), + arrheniusLow = Arrhenius(A=(8.90e+14, 'cm^3/(mol*s)','+|-',1.78e+14), n=0, Ea=(62140, 'cal/mol'), T0 = (1, 'K'), + Tmin=(2012, 'K'), Tmax=(2204, 'K'))), shortDesc = u"""[Friedrichs2012]""", longDesc = u""" @@ -1177,7 +1182,9 @@ index = 56, label = "O + HNCN <=> HN(O)CN", degeneracy = 1, - kinetics = Arrhenius(A=(9.45e+39, 'cm^3/(mol*s)'), n=-10.47, Ea=(5316, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + kinetics = Arrhenius(A=(9.45e+39, 'cm^3/(mol*s)'), n=-10.47, Ea=(5316, 'cal/mol'), T0=(1, 'K'), + Tmin=(300, 'K'), Tmax=(3000, 'K')), + elementary_high_p = False, shortDesc = u"""[Lin2009a]""", longDesc = u""" @@ -1403,6 +1410,7 @@ label = "H + N2O <=> HNNO", degeneracy = 1, kinetics = Arrhenius(A=(8.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(9082, 'cal/mol'), T0=(1, 'K')), + elementary_high_p = True, shortDesc = u"""[DeanBozz2000]""", longDesc = u""" @@ -1416,6 +1424,7 @@ label = "H + N2O <=> NNOH", degeneracy = 1, kinetics = Arrhenius(A=(1.3e+14, 'cm^3/(mol*s)'), n=0, Ea=(18403, 'cal/mol'), T0=(1, 'K')), + elementary_high_p = True, shortDesc = u"""[DeanBozz2000]""", longDesc = u""" @@ -1562,7 +1571,9 @@ index = 81, label = "N2 + H <=> NNH", degeneracy = 1, - kinetics = Arrhenius(A=(7.6e+15, 'cm^3/(mol*s)'), n=-0.64, Ea=(15333, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(25000, 'K')), + kinetics = Arrhenius(A=(7.6e+15, 'cm^3/(mol*s)'), n=-0.64, Ea=(15333, 'cal/mol'), T0=(1, 'K'), + Tmin=(300, 'K'), Tmax=(25000, 'K')), + elementary_high_p = True, shortDesc = u"""[Varandas2005]""", longDesc = u""" @@ -1728,7 +1739,9 @@ index = 91, label = "H + NCO <=> HNCO", degeneracy = 1, - kinetics = Arrhenius(A=(2.80e+12, 'cm^3/(mol*s)'), n=0.493, Ea=(-294, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2500, 'K')), + kinetics = Arrhenius(A=(2.80e+12, 'cm^3/(mol*s)'), n=0.493, Ea=(-294, 'cal/mol'), T0=(1, 'K'), + Tmin=(200, 'K'), Tmax=(2500, 'K')), + elementary_high_p = True, shortDesc = u"""[Klippenstein2009b]""", longDesc = u""" @@ -1748,7 +1761,9 @@ index = 92, label = "H + NCO <=> NCOH", degeneracy = 1, - kinetics = Arrhenius(A=(7.00e+11, 'cm^3/(mol*s)'), n=0.493, Ea=(-294, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2500, 'K')), + kinetics = Arrhenius(A=(7.00e+11, 'cm^3/(mol*s)'), n=0.493, Ea=(-294, 'cal/mol'), T0=(1, 'K'), + Tmin=(200, 'K'), Tmax=(2500, 'K')), + elementary_high_p = True, shortDesc = u"""[Klippenstein2009b]""", longDesc = u""" @@ -1899,7 +1914,9 @@ index = 101, label = "N2H4 <=> NH2 + NH2", degeneracy = 1, - kinetics = Arrhenius(A=(1.57e+21, 's^-1'), n=-1.04, Ea=(66565, 'cal/mol'), T0=(1, 'K'), Tmin=(700, 'K'), Tmax=(2000, 'K')), + kinetics = Arrhenius(A=(1.57e+21, 's^-1'), n=-1.04, Ea=(66565, 'cal/mol'), T0=(1, 'K'), + Tmin=(700, 'K'), Tmax=(2000, 'K')), + elementary_high_p = True, shortDesc = u"""[Lin2014b]""", longDesc = u""" @@ -1922,7 +1939,9 @@ index = 102, label = "N2H4 <=> N2H3 + H", degeneracy = 1, - kinetics = Arrhenius(A=(5.69e+14, 's^-1'), n=-0.28, Ea=(76678, 'cal/mol'), T0=(1, 'K'), Tmin=(700, 'K'), Tmax=(2000, 'K')), + kinetics = Arrhenius(A=(5.69e+14, 's^-1'), n=-0.28, Ea=(76678, 'cal/mol'), T0=(1, 'K'), + Tmin=(700, 'K'), Tmax=(2000, 'K')), + elementary_high_p = True, shortDesc = u"""[Lin2014b]""", longDesc = u""" @@ -1938,7 +1957,9 @@ index = 103, label = "ONONO2 <=> NO2 + NO2", degeneracy = 1, - kinetics = Arrhenius(A=(1.69e+23, 's^-1'), n=-2.43, Ea=(8148, 'cal/mol'), T0=(1, 'K'), Tmin=(700, 'K'), Tmax=(2000, 'K')), + kinetics = Arrhenius(A=(1.69e+23, 's^-1'), n=-2.43, Ea=(8148, 'cal/mol'), T0=(1, 'K'), + Tmin=(700, 'K'), Tmax=(2000, 'K')), + elementary_high_p = True, shortDesc = u"""[Lin2014b]""", longDesc = u""" @@ -1954,7 +1975,9 @@ index = 104, label = "ONONO2 <=> NO + NO3", degeneracy = 1, - kinetics = Arrhenius(A=(2.41e+21, 's^-1'), n=-1.76, Ea=(31535, 'cal/mol'), T0=(1, 'K'), Tmin=(700, 'K'), Tmax=(2000, 'K')), + kinetics = Arrhenius(A=(2.41e+21, 's^-1'), n=-1.76, Ea=(31535, 'cal/mol'), T0=(1, 'K'), + Tmin=(700, 'K'), Tmax=(2000, 'K')), + elementary_high_p = True, shortDesc = u"""[Lin2014b]""", longDesc = u""" @@ -2071,7 +2094,9 @@ index = 110, label = "NH2NHNO <=> N2H3 + NO", degeneracy = 1, - kinetics = Arrhenius(A=(6.24e+15, 's^-1'), n=-0.15, Ea=(35611, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(1500, 'K')), + kinetics = Arrhenius(A=(6.24e+15, 's^-1'), n=-0.15, Ea=(35611, 'cal/mol'), T0=(1, 'K'), + Tmin=(250, 'K'), Tmax=(1500, 'K')), + elementary_high_p = True, shortDesc = u"""[Lin2014b]""", longDesc = u""" @@ -2197,7 +2222,9 @@ index = 118, label = "N2H3O <=> NH3 + NO", degeneracy = 1, - kinetics = Arrhenius(A=(2.86e+22, 's^-1'), n=-2.80, Ea=(79296, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + kinetics = Arrhenius(A=(2.86e+22, 's^-1'), n=-2.80, Ea=(79296, 'cal/mol'), T0=(1, 'K'), + Tmin=(300, 'K'), Tmax=(3000, 'K')), + elementary_high_p = False, shortDesc = u"""[Lin2014b]""", longDesc = u""" @@ -2212,7 +2239,9 @@ index = 119, label = "N2H3O <=> NH2 + HNO", degeneracy = 1, - kinetics = Arrhenius(A=(9.12e+33, 's^-1'), n=-6.68, Ea=(35217, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + kinetics = Arrhenius(A=(9.12e+33, 's^-1'), n=-6.68, Ea=(35217, 'cal/mol'), T0=(1, 'K'), + Tmin=(300, 'K'), Tmax=(3000, 'K')), + elementary_high_p = True, shortDesc = u"""[Lin2014b]""", longDesc = u""" @@ -2227,7 +2256,9 @@ index = 120, label = "N2H3O <=> NH2NO + H", degeneracy = 1, - kinetics = Arrhenius(A=(1.57e+34, 's^-1'), n=-6.63, Ea=(44953, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + kinetics = Arrhenius(A=(1.57e+34, 's^-1'), n=-6.63, Ea=(44953, 'cal/mol'), T0=(1, 'K'), + Tmin=(300, 'K'), Tmax=(3000, 'K')), + elementary_high_p = True, shortDesc = u"""[Lin2014b]""", longDesc = u""" @@ -2345,7 +2376,9 @@ index = 127, label = "CH3NO2 <=> CH3 + NO2", degeneracy = 1, - kinetics = Arrhenius(A=(5.88e+24, 's^-1'), n=-2.35, Ea=(62398, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')), + kinetics = Arrhenius(A=(5.88e+24, 's^-1'), n=-2.35, Ea=(62398, 'cal/mol'), T0=(1, 'K'), + Tmin=(500, 'K'), Tmax=(3000, 'K')), + elementary_high_p = True, shortDesc = u"""[Lin2013a]""", longDesc = u""" @@ -2377,7 +2410,9 @@ index = 129, label = "CH3NO2 <=> CH3O + NO", degeneracy = 1, - kinetics = Arrhenius(A=(8.91e+19, 's^-1'), n=-1.84, Ea=(60809, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + kinetics = Arrhenius(A=(8.91e+19, 's^-1'), n=-1.84, Ea=(60809, 'cal/mol'), T0=(1, 'K'), + Tmin=(300, 'K'), Tmax=(3000, 'K')), + elementary_high_p = False, shortDesc = u"""[Lin2013a]""", longDesc = u""" @@ -2392,7 +2427,9 @@ index = 130, label = "CH3NO2 <=> CH2O + HNO", degeneracy = 1, - kinetics = Arrhenius(A=(2.15e+17, 's^-1'), n=-0.75, Ea=(60014, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + kinetics = Arrhenius(A=(2.15e+17, 's^-1'), n=-0.75, Ea=(60014, 'cal/mol'), T0=(1, 'K'), + Tmin=(300, 'K'), Tmax=(3000, 'K')), + elementary_high_p = False, shortDesc = u"""[Lin2013a]""", longDesc = u""" @@ -2407,7 +2444,9 @@ index = 131, label = "CH3ONO <=> CH3O + NO", degeneracy = 1, - kinetics = Arrhenius(A=(7.90e+22, 's^-1'), n=-2.18, Ea=(41930, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + kinetics = Arrhenius(A=(7.90e+22, 's^-1'), n=-2.18, Ea=(41930, 'cal/mol'), T0=(1, 'K'), + Tmin=(300, 'K'), Tmax=(3000, 'K')), + elementary_high_p = True, shortDesc = u"""[Lin2013a]""", longDesc = u""" @@ -2664,6 +2703,7 @@ arrheniusHigh = Arrhenius(A=(8.43e+43, 's^-1'), n=-1.31, Ea=(64087, 'cal/mol'), T0=(1, 'K'), Tmin=(450, 'K'), Tmax=(2500, 'K')), arrheniusLow = Arrhenius(A=(5.45e+37, 'cm^3/(mol*s)'), n=-5.96, Ea=(66790, 'cal/mol'), T0=(1, 'K'), Tmin=(450, 'K'), Tmax=(2500, 'K')), alpha=0.35, T3=(1e-30, 'K'), T1=(1e+30, 'K'), efficiencies={}), + elementary_high_p = True, shortDesc = u"""[Klippenstein2009a]""", longDesc = u""" @@ -2794,7 +2834,7 @@ index = 155, label = "NH2OH + NH <=> H2NO + NH2", degeneracy = 1, - kinetics = Arrhenius(A=(1.46e-03, 'cm^3/(mol*s)'), n=4.60, Ea=(2424, 'cal/mol'), T0=(1, 'K'), Tmin=(400, 'K'), Tmax=(2500, 'K')), + kinetics = Arrhenius(A=(1.46e-03, 'cm^3/(mol*s)'), n=4.60, Ea=(2424, 'cal/mol'), T0=(1, 'K'), Tmin=(400, 'K'), Tmax=(2500, 'K')), shortDesc = u"""[Klippenstein2009a]""", longDesc = u""" @@ -2843,7 +2883,9 @@ index = 158, label = "NH + NH <=> N2H2", degeneracy = 1, - kinetics = Arrhenius(A=(6.26e+13, 'cm^3/(mol*s)'), n=-0.036, Ea=(-161, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2500, 'K')), + kinetics = Arrhenius(A=(6.26e+13, 'cm^3/(mol*s)'), n=-0.036, Ea=(-161, 'cal/mol'), T0=(1, 'K'), + Tmin=(200, 'K'), Tmax=(2500, 'K')), + elementary_high_p = True, shortDesc = u"""[Klippenstein2009a]""", longDesc = u""" @@ -3170,6 +3212,7 @@ kinetics = Lindemann( arrheniusHigh = Arrhenius(A=(3.98e+14, 's^-1'), n=0, Ea=(71700, 'cal/mol'), T0=(1, 'K'), Tmin=(1350, 'K'), Tmax=(2100, 'K')), arrheniusLow = Arrhenius(A=(3.98e+15, 'cm^3/(mol*s)'), n=0, Ea=(60000, 'cal/mol'), T0=(1, 'K'), Tmin=(1350, 'K'), Tmax=(2100, 'K'))), + elementary_high_p = True, shortDesc = u"""[Hanson1997]""", longDesc = u""" @@ -3443,7 +3486,9 @@ index = 193, label = "HNNO2 <=> N2O + OH", degeneracy = 1, - kinetics = Arrhenius(A=(7.43e+12, 's^-1'), n=0, Ea=(32220, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2000, 'K')), + kinetics = Arrhenius(A=(7.43e+12, 's^-1'), n=0, Ea=(32220, 'cal/mol'), T0=(1, 'K'), + Tmin=(500, 'K'), Tmax=(2000, 'K')), + elementary_high_p = True, shortDesc = u"""[Lin1998d]""", longDesc = u""" @@ -3459,7 +3504,9 @@ index = 194, label = "NH + NO2 <=> HNNO2", degeneracy = 1, - kinetics = Arrhenius(A=(1.42e+16, 'cm^3/(mol*s)'), n=-0.75, Ea=(1226, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K')), + kinetics = Arrhenius(A=(1.42e+16, 'cm^3/(mol*s)'), n=-0.75, Ea=(1226, 'cal/mol'), T0=(1, 'K'), + Tmin=(500, 'K'), Tmax=(3000, 'K')), + elementary_high_p = True, shortDesc = u"""[Lin1998d]""", longDesc = u""" @@ -3713,6 +3760,7 @@ kinetics = Lindemann( arrheniusHigh = Arrhenius(A=(2.85e+15, 'cm^3/(mol*s)'), n=-0.82, Ea=(-42, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K')), arrheniusLow = Arrhenius(A=(1.20e+42, 'cm^6/(mol^2*s)'), n=-8.8, Ea=(3118, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K'))), + elementary_high_p = True, shortDesc = u"""[Lin2003b]""", longDesc = u""" @@ -3731,6 +3779,7 @@ kinetics = Lindemann( arrheniusHigh = Arrhenius(A=(1.03e+14, 'cm^3/(mol*s)'), n=-0.24, Ea=(-200, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K')), arrheniusLow = Arrhenius(A=(1.14e+50, 'cm^6/(mol^2*s)'), n=-12.3, Ea=(1163, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K'))), + elementary_high_p = True, shortDesc = u"""[Lin2003b]""", longDesc = u""" @@ -3965,6 +4014,7 @@ degeneracy = 1, kinetics = Arrhenius(A=(9.85e+15, 'cm^3/(mol*s)'), n=0, Ea=(41760, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), + elementary_high_p = True, shortDesc = u"""estimated by alongd""", longDesc = u""" From 384b79f49f0993ebcb4f937f4202e836cd70a88f Mon Sep 17 00:00:00 2001 From: alongd Date: Mon, 21 May 2018 09:39:23 -0400 Subject: [PATCH 065/203] Added elementary_high_p flags to primarySulfurLibrary --- .../primarySulfurLibrary/reactions.py | 21 +++++++++++++++++++ 1 file changed, 21 insertions(+) diff --git a/input/kinetics/libraries/primarySulfurLibrary/reactions.py b/input/kinetics/libraries/primarySulfurLibrary/reactions.py index c418e64f00..a3fbfec298 100644 --- a/input/kinetics/libraries/primarySulfurLibrary/reactions.py +++ b/input/kinetics/libraries/primarySulfurLibrary/reactions.py @@ -166,6 +166,7 @@ index = 5, label = "SO2 + O <=> SO3", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(3.7e+11, 'cm^3/(mol*s)'), n=0, Ea=(1689, 'cal/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius(A=(2.4e+27, 'cm^6/(mol^2*s)'), n=-3.6, Ea=(5186, 'cal/mol'), T0=(1, 'K')), @@ -211,6 +212,7 @@ index = 7, label = "SO2 + H <=> HOSO", degeneracy = 2, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(2.59e+12, 'cm^3/(mol*s)'), n=1.63, Ea=(7339, 'cal/mol'), T0=(300, 'K'), Tmin=(300, 'K'), Tmax=(1700, 'K')), arrheniusLow = Arrhenius(A=(1.14e+22, 'cm^6/(mol^2*s)'), n=-6.14, Ea=(11075, 'cal/mol'), T0=(300, 'K'), Tmin=(300, 'K'), Tmax=(1700, 'K')), @@ -231,6 +233,7 @@ index = 8, label = "SO2 + H <=> HSO2", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(4.61e+12, 'cm^3/(mol*s)'), n=1.59, Ea=(2472, 'cal/mol'), T0=(300, 'K'), Tmin=(200, 'K'), Tmax=(1000, 'K')), arrheniusLow = Arrhenius(A=(1.97e+18, 'cm^6/(mol^2*s)'), n=-5.19, Ea=(4513, 'cal/mol'), T0=(300, 'K'), Tmin=(200, 'K'), Tmax=(1000, 'K')), @@ -376,6 +379,7 @@ index = 17, label = "HOSO <=> HSO2", degeneracy = 1, + elementary_high_p = True, kinetics = Lindemann( arrheniusHigh = Arrhenius(A=(1.03e+9, 's^-1'), n=1.03, Ea=(49980, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K')), arrheniusLow = Arrhenius(A=(1.72e+35, 'cm^3/(mol*s)'), n=-5.64, Ea=(55423, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K'))), @@ -393,6 +397,7 @@ index = 18, label = "HSOO <=> SH + O2", degeneracy = 1, + elementary_high_p = True, kinetics = Lindemann( arrheniusHigh = Arrhenius(A=(4.41e+18, 's^-1'), n=-1.07, Ea=(7750, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K')), arrheniusLow = Arrhenius(A=(1.56e+23, 'cm^3/(mol*s)'), n=-2.82, Ea=(-7450, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K'))), @@ -442,6 +447,7 @@ index = 21, label = "HOSO <=> SO + OH", degeneracy = 1, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(9.94e+21, 's^-1'), n=-2.54, Ea=(75891, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), arrheniusLow = Arrhenius(A=(1.16e+46, 'cm^3/(mol*s)'), n=-9.02, Ea=(52953, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), @@ -465,6 +471,7 @@ index = 22, label = "HSOO <=> HSO + O", degeneracy = 1, + elementary_high_p = True, kinetics = Lindemann( arrheniusHigh = Arrhenius(A=(2.01e+19, 's^-1'), n=-1.07, Ea=(28377, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K')), arrheniusLow = Arrhenius(A=(9.27e+34, 'cm^3/(mol*s)'), n=-5.87, Ea=(30960, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K'))), @@ -483,6 +490,7 @@ index = 77, label = "HSO2 <=> HSO + O", degeneracy = 2, + elementary_high_p = True, kinetics = Arrhenius(A=(2.02e+13, 's^-1'), n=0, Ea=(88, 'kcal/mol'), T0=(1, 'K')), shortDesc = u"""estimated by alongd""", longDesc = @@ -645,6 +653,7 @@ index = 30, label = "SO2 + OH <=> HOSO2", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(1.26e+06, 'cm^3/(mol*s)','*|/',1.12511), n=1.98, Ea=(153, 'cal/mol','+|-',14.4), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(1025, 'K')), shortDesc = u"""[Sitha2011]""", @@ -1240,6 +1249,7 @@ index = 46, label = "HSSH <=> SH + SH", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(1.59e+18, 's^-1'), n=-0.957, Ea=(267, 'kJ/mol'), T0 = (1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), shortDesc = u"""[Sendt2009b]""", @@ -1275,6 +1285,7 @@ index = 65, label = "HSSH <=> HSS + H", degeneracy = 2, + elementary_high_p = True, kinetics = Arrhenius(A=(4.70e+17, 's^-1'), n=-0.076, Ea=(310, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), shortDesc = u"""[Sendt2009b]""", @@ -1289,6 +1300,7 @@ index = 66, label = "HSSH <=> H2SS", degeneracy = 2, + elementary_high_p = True, kinetics = Arrhenius(A=(6.74e+12, 's^-1'), n=0.213, Ea=(193, 'kJ/mol'), T0=(1, 'K')), shortDesc = u"""[Sendt2009b]""", longDesc = @@ -1302,6 +1314,7 @@ index = 67, label = "H2SS <=> HSS + H", degeneracy = 2, + elementary_high_p = True, kinetics = Arrhenius(A=(1.46e+15, 's^-1'), n=-0.026, Ea=(191, 'kJ/mol'), T0=(1, 'K')), shortDesc = u"""[Sendt2009b]""", longDesc = @@ -1315,6 +1328,7 @@ index = 68, label = "H2SS <=> H2S + S", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(4.53e+11, 's^-1'), n=0.468, Ea=(127, 'kJ/mol'), T0=(1, 'K')), shortDesc = u"""[Sendt2009b]""", longDesc = @@ -1328,6 +1342,7 @@ index = 69, label = "H2SS <=> S2 + H2", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(1.36e+10, 's^-1'), n=1.125, Ea=(158, 'kJ/mol'), T0=(1, 'K')), shortDesc = u"""[Sendt2009b]""", longDesc = @@ -1341,6 +1356,7 @@ index = 70, label = "H2S + S <=> HSSH", degeneracy = 2, + elementary_high_p = True, kinetics = Troe( arrheniusHigh = Arrhenius(A=(6.38e+07, 'cm^3/(mol*s)'), n=1.280, Ea=(-2, 'kJ/mol'), T0=(1, 'K')), arrheniusLow = Arrhenius(A=(2.40e+21, 'cm^6/(mol^2*s)'), n=-1.612, Ea=(7, 'kJ/mol'), T0=(1, 'K')), @@ -1357,6 +1373,7 @@ index = 71, label = "HSO <=> H + SO", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(3.68e+14, 's^-1'), n=0.0, Ea=(244, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), shortDesc = u"""[Sendt2007]""", @@ -1371,6 +1388,7 @@ index = 72, label = "HOS <=> H + SO", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(3.27e+10, 's^-1'), n=1.051, Ea=(231, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), shortDesc = u"""[Sendt2007]""", @@ -1385,6 +1403,7 @@ index = 73, label = "HSO <=> HOS", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(4.08e+11, 's^-1'), n=0.547, Ea=(192, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), shortDesc = u"""[Sendt2007]""", @@ -1399,6 +1418,7 @@ index = 74, label = "HSO <=> SH + O", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(1.89e+14, 's^-1'), n=0.286, Ea=(410, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), shortDesc = u"""[Sendt2007]""", @@ -1413,6 +1433,7 @@ index = 75, label = "HOS <=> OH + S", degeneracy = 1, + elementary_high_p = True, kinetics = Arrhenius(A=(1.07e+15, 's^-1'), n=-0.013, Ea=(315, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), shortDesc = u"""[Sendt2007]""", From 5e683217eed3235975a2e559041705f58dcef3d8 Mon Sep 17 00:00:00 2001 From: alongd Date: Mon, 21 May 2018 09:09:51 -0400 Subject: [PATCH 066/203] Removed incorrect DUP labeling in KlippGlar2016 --- input/kinetics/libraries/Klippenstein_Glarborg2016/reactions.py | 2 -- 1 file changed, 2 deletions(-) diff --git a/input/kinetics/libraries/Klippenstein_Glarborg2016/reactions.py b/input/kinetics/libraries/Klippenstein_Glarborg2016/reactions.py index 7da26efb13..a428d21cc1 100644 --- a/input/kinetics/libraries/Klippenstein_Glarborg2016/reactions.py +++ b/input/kinetics/libraries/Klippenstein_Glarborg2016/reactions.py @@ -1071,7 +1071,6 @@ index = 71, label = "CH3 + OH <=> CH2 + H2O", degeneracy = 1, - duplicate = True, kinetics = Arrhenius(A=(43000, 'cm^3/(mol*s)'), n=2.568, Ea=(3997, 'cal/mol'), T0=(1, 'K')), shortDesc = u"""The chemkin file reaction is CH3 + OH <=> CH2 + H2O""", ) @@ -1128,7 +1127,6 @@ index = 73, label = "CH3 + OH <=> CH2(S) + H2O", degeneracy = 1, - duplicate = True, kinetics = PDepArrhenius( pressures = ([0.001316, 0.013158, 0.131579, 1.31579, 13.1579, 131.579], 'atm'), arrhenius = [ From 9601aefda0969a113994ce80eca534bc963c77f8 Mon Sep 17 00:00:00 2001 From: alongd Date: Mon, 21 May 2018 09:11:17 -0400 Subject: [PATCH 067/203] Changed kinetics "comment" into reaction "Desc" in GlarH2S and GlarMarsh This create problems in identifying the library source of the reaction when running RMG-tests or the diff script --- .../libraries/Sulfur/GlarborgH2S/reactions.py | 23 +++++++++++-------- .../Sulfur/GlarborgMarshall/reactions.py | 9 ++++---- 2 files changed, 19 insertions(+), 13 deletions(-) diff --git a/input/kinetics/libraries/Sulfur/GlarborgH2S/reactions.py b/input/kinetics/libraries/Sulfur/GlarborgH2S/reactions.py index 712d4775f5..327dac790e 100644 --- a/input/kinetics/libraries/Sulfur/GlarborgH2S/reactions.py +++ b/input/kinetics/libraries/Sulfur/GlarborgH2S/reactions.py @@ -173,10 +173,10 @@ n = 1.66, Ea = (11655, 'cal/mol'), T0 = (1, 'K'), - comment = 'MOUHEM13', ), ], ), + shortDesc = u"""MOUHEM13""", ) entry( @@ -207,10 +207,13 @@ n = 1.325, Ea = (-436, 'cal/mol'), T0 = (1, 'K'), - comment = 'kinf (fitted from figure) ##\nH2S+S=SH+SH 1.2E18 -1.685 5970 !\nY Gao CR Zhou K Sendt BS Haynes P MArshall Proc Combust Inst 33 (2011) 459-465', ), ], ), + longDesc = u""" +kinf (fitted from figure) ## +H2S+S=SH+SH 1.2E18 -1.685 5970 ! +Y Gao CR Zhou K Sendt BS Haynes P MArshall Proc Combust Inst 33 (2011) 459-465""", ) entry( @@ -432,10 +435,10 @@ n = 2.103, Ea = (3583, 'cal/mol'), T0 = (1, 'K'), - comment = 'Sendt K Haynes BS PROC COMBUST INST 31 257-265 2007', ), ], ), + shortDesc = u"""Sendt K Haynes BS PROC COMBUST INST 31 257-265 2007""", ) entry( @@ -1630,17 +1633,18 @@ n = 2.627, Ea = (19013, 'cal/mol'), T0 = (1, 'K'), - comment = 'Zhou TST (2009) (quArtet TS); Ea-2.5 kcal/mol (pw)', ), Arrhenius( A = (29, 'cm^3/(mol*s)'), n = 3.2, Ea = (14529, 'cal/mol'), T0 = (1, 'K'), - comment = 'pw (PM 2015) (doublet TS)', ), ], ), + longDesc = u""" +1. Zhou TST (2009) (quArtet TS); Ea-2.5 kcal/mol (pw) +2. pw (PM 2015) (doublet TS)""", ) entry( @@ -3248,10 +3252,12 @@ n = -0.983, Ea = (261, 'cal/mol'), T0 = (1, 'K'), - comment = 'Sendt K Jazbec M Haynes BS PCI 29:2439-2446 2002\nCR Zhou K Sendt BS Haynes J. Phys. Chem. A 2009, 112, 3239-3247', ), ], ), + longDesc = u""" +Sendt K Jazbec M Haynes BS PCI 29:2439-2446 2002 +CR Zhou K Sendt BS Haynes J. Phys. Chem. A 2009, 112, 3239-3247""", ) entry( @@ -3266,10 +3272,10 @@ n = -0.894, Ea = (-56, 'cal/mol'), T0 = (1, 'K'), - comment = 'CR Zhou K Sendt BS Haynes J. Phys. Chem. A 2009, 112, 3239-3247', ), ], ), + shortDesc = u"""CR Zhou K Sendt BS Haynes J. Phys. Chem. A 2009, 112, 3239-3247""", ) entry( @@ -3289,10 +3295,10 @@ n = -1.563, Ea = (472, 'cal/mol'), T0 = (1, 'K'), - comment = 'CR Zhou K Sendt BS Haynes J. Phys. Chem. A 2009, 112, 3239-3247', ), ], ), + shortDesc = u"""2. CR Zhou K Sendt BS Haynes J. Phys. Chem. A 2009, 112, 3239-3247""", ) entry( @@ -4498,4 +4504,3 @@ Zhou est (2009) """, ) - diff --git a/input/kinetics/libraries/Sulfur/GlarborgMarshall/reactions.py b/input/kinetics/libraries/Sulfur/GlarborgMarshall/reactions.py index f73f804609..1784771869 100644 --- a/input/kinetics/libraries/Sulfur/GlarborgMarshall/reactions.py +++ b/input/kinetics/libraries/Sulfur/GlarborgMarshall/reactions.py @@ -54,17 +54,20 @@ n = 0, Ea = (5200, 'cal/mol'), T0 = (1, 'K'), - comment = 'SINCVE88 (ktot)', ), Arrhenius( A = (-2e+13, 'cm^3/(mol*s)'), n = 0, Ea = (7385, 'cal/mol'), T0 = (1, 'K'), - comment = 'pw', ), ], ), + longDesc = +u""" +1. SINCVE88 (ktot) +2. pw +""" ) entry( @@ -76,7 +79,6 @@ n = 0, Ea = (7385, 'cal/mol'), T0 = (1, 'K'), - comment = 'pw', ), longDesc = u""" @@ -2046,4 +2048,3 @@ SEN/HAY02 """, ) - From 6ce9a1573f48d01a23c04adac22b4c7a09e064f3 Mon Sep 17 00:00:00 2001 From: alongd Date: Wed, 23 May 2018 11:19:07 -0400 Subject: [PATCH 068/203] Added alkane+NO2 H-Abs reactions from Pritchard2001 doi: 10.1039/b006088g --- .../primaryNitrogenLibrary/dictionary.txt | 86 ++++++++++++++++++ .../primaryNitrogenLibrary/reactions.py | 88 +++++++++++++++++++ 2 files changed, 174 insertions(+) diff --git a/input/kinetics/libraries/primaryNitrogenLibrary/dictionary.txt b/input/kinetics/libraries/primaryNitrogenLibrary/dictionary.txt index 445e845a00..10d7dab2e7 100644 --- a/input/kinetics/libraries/primaryNitrogenLibrary/dictionary.txt +++ b/input/kinetics/libraries/primaryNitrogenLibrary/dictionary.txt @@ -364,6 +364,92 @@ multiplicity 2 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} +C3H8 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +iC3H7 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +tC4H10 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {8,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +tC4H9 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +C6H6 +1 C u0 p0 c0 {2,D} {6,S} {7,S} +2 C u0 p0 c0 {1,D} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {4,S} {6,D} {11,S} +6 C u0 p0 c0 {1,S} {5,D} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} + +C6H5 +multiplicity 2 +1 C u0 p0 c0 {2,D} {6,S} {7,S} +2 C u0 p0 c0 {1,D} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u1 p0 c0 {3,D} {5,S} +5 C u0 p0 c0 {4,S} {6,D} {10,S} +6 C u0 p0 c0 {1,S} {5,D} {11,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} + CN multiplicity 2 1 C u1 p0 c0 {2,T} diff --git a/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py b/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py index 9e6a2f1106..dca4db1a44 100644 --- a/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py +++ b/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py @@ -123,6 +123,7 @@ [Palmer1977] H. Freund, H.B. Palmer, Int. J. Chem. Kin., 1977, 9(6), 887-905, doi: 10.1002/kin.550090605 [Perry1984] R.A. Perry, Chem. Phys. Lett., 1984, 106(3), 223-228, doi: 10.1016/0009-2614(84)80230-4 [Perry1985] R.A. Perry, J. Chem. Phys, 1985, 82, 5485, doi: 10.1063/1.448583 +[Pritchard2001] W-T. Chan, S.M. Heck, H.O. Pritchard, Phys. Chem. Chem. Phys., 2001, 3, 56-62, doi: 10.1039/b006088g [Rabinowitz2010] S.M. Hwang, J.A. Cooke, K.J. De Witt, M.J. Rabinowitz, Int. J. Chem. Kin., 2010, 42(3), 168-180, doi: 10.1002/kin.20472 [Troe1975] K. Glanzer, J. Troe, Berichte der Bunsengesellschaft fur physikalische Chemie, 1975, 79(5), 465-469, doi: 10.1002/bbpc.19750790514 [Varandas2005] P.J.S.B. Caridade, S.P.J. Rodrigues, F. Sousa, A.J.C. Varandas, J. Phys. Chem. A ,2005, 109, 2356-2363, doi: 10.1021/jp045102g @@ -4083,3 +4084,90 @@ x4 slower than the respective Dean & Bozzelli rate at 1000 K """, ) + +entry( + index = 228, + label = "C3H8 + NO2 <=> iC3H7 + HONO", + degeneracy = 2, + kinetics = Arrhenius(A=(1.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(33.8, 'kcal/mol'), + T0=(1, 'K'), Tmin=(600, 'K'), Tmax=(1100, 'K')), + shortDesc = u"""[Pritchard2001]""", + longDesc = +u""" +Calculated at BHandHLYP/6-311G** +Table 2 +Rate for trans-HONO was taken +""", +) + +entry( + index = 229, + label = "C3H8 + NO2 <=> iC3H7 + HNO2", + degeneracy = 2, + kinetics = Arrhenius(A=(3.0e+13, 'cm^3/(mol*s)'), n=0, Ea=(30.3, 'kcal/mol'), + T0=(1, 'K'), Tmin=(600, 'K'), Tmax=(1100, 'K')), + shortDesc = u"""[Pritchard2001]""", + longDesc = +u""" +Calculated at BHandHLYP/6-311G** +Table 2 +""", +) + +entry( + index = 230, + label = "tC4H10 + NO2 <=> tC4H9 + HONO", + degeneracy = 1, + kinetics = Arrhenius(A=(2.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(31.9, 'kcal/mol'), + T0=(1, 'K'), Tmin=(600, 'K'), Tmax=(1100, 'K')), + shortDesc = u"""[Pritchard2001]""", + longDesc = +u""" +Calculated at BHandHLYP/6-311G** +Table 2 +Rate for trans-HONO was taken +""", +) + +entry( + index = 231, + label = "tC4H10 + NO2 <=> tC4H9 + HNO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.8e+14, 'cm^3/(mol*s)'), n=0, Ea=(27.6, 'kcal/mol'), + T0=(1, 'K'), Tmin=(600, 'K'), Tmax=(1100, 'K')), + shortDesc = u"""[Pritchard2001]""", + longDesc = +u""" +Calculated at BHandHLYP/6-311G** +Table 2 +""", +) + +entry( + index = 232, + label = "C6H6 + NO2 <=> C6H5 + HONO", + degeneracy = 1, + kinetics = Arrhenius(A=(4.3e+14, 'cm^3/(mol*s)'), n=0, Ea=(43.0, 'kcal/mol'), + T0=(1, 'K'), Tmin=(600, 'K'), Tmax=(1100, 'K')), + shortDesc = u"""[Pritchard2001]""", + longDesc = +u""" +Calculated at BHandHLYP/6-311G** +Table 2 +Rate for trans-HONO was taken +""", +) + +entry( + index = 233, + label = "C6H6 + NO2 <=> C6H5 + HNO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.5e+14, 'cm^3/(mol*s)'), n=0, Ea=(42.2, 'kcal/mol'), + T0=(1, 'K'), Tmin=(600, 'K'), Tmax=(1100, 'K')), + shortDesc = u"""[Pritchard2001]""", + longDesc = +u""" +Calculated at BHandHLYP/6-311G** +Table 2 +""", +) From a9fa6c92e50b45b3370cb9fc911264aa6ac81eaa Mon Sep 17 00:00:00 2001 From: Max Liu Date: Tue, 6 Feb 2018 17:18:06 -0500 Subject: [PATCH 069/203] Machine write Intra_R_Add_Endocyclic groups --- .../families/Intra_R_Add_Endocyclic/groups.py | 914 +++++++++--------- 1 file changed, 457 insertions(+), 457 deletions(-) diff --git a/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py b/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py index 10218b343d..2a0e210598 100644 --- a/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py +++ b/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py @@ -21,25 +21,25 @@ boundaryAtoms = ["*1", "*2"] entry( - index = 1, + index = 0, label = "Rn", group = "OR{R3, R4, R5, R6plus}", kinetics = None, ) entry( - index = 2, + index = 1, label = "multiplebond_intra", group = """ -1 *2 [Cd,Cdd,Ct,CO,N,CS] u0 {2,[D,T]} -2 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {1,[D,T]} +1 *2 [Cd,Cdd,Ct,CO,N,CS] u0 {2,[D,T]} +2 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {1,[D,T]} """, kinetics = None, ) entry( - index = 3, + index = 2, label = "radadd_intra", group = """ @@ -49,55 +49,55 @@ ) entry( - index = 4, + index = 3, label = "R3", group = """ -1 *1 R!H u1 {2,S} -2 *2 [Cd,Ct,CO,N,CS] u0 {1,S} {3,[D,T]} -3 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {2,[D,T]} +1 *1 R!H u1 {2,S} +2 *2 [Cd,Ct,CO,N,CS] u0 {1,S} {3,[D,T]} +3 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {2,[D,T]} """, kinetics = None, ) entry( - index = 5, + index = 4, label = "R3_D", group = """ 1 *1 R!H u1 {2,S} 2 *2 Cd u0 {1,S} {3,D} -3 *3 [Cd,Cdd] u0 px c0 {2,D} +3 *3 [Cd,Cdd] u0 c0 {2,D} """, kinetics = None, ) entry( - index = 6, + index = 5, label = "R3_T", group = """ 1 *1 R!H u1 {2,S} 2 *2 Ct u0 {1,S} {3,T} -3 *3 Ct u0 px c0 {2,T} +3 *3 Ct u0 c0 {2,T} """, kinetics = None, ) entry( - index = 7, + index = 6, label = "R3_CO", group = """ 1 *1 R!H u1 {2,S} 2 *2 CO u0 {1,S} {3,D} -3 *3 O2d u0 px c0 {2,D} +3 *3 O2d u0 c0 {2,D} """, kinetics = None, ) entry( - index = 8, + index = 7, label = "R3_CS", group = """ @@ -109,53 +109,53 @@ ) entry( - index = 9, + index = 8, label = "R4", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {3,S} -3 *2 [Cd,Ct,CO,N,CS] u0 {2,S} {4,[D,T]} -4 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {3,[D,T]} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,S} +3 *2 [Cd,Ct,CO,N,CS] u0 {2,S} {4,[D,T]} +4 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {3,[D,T]} """, kinetics = None, ) entry( - index = 10, + index = 9, label = "R4_S", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *2 [Cd,Ct,CO,CS] u0 {2,S} {4,[D,T]} -4 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {3,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *2 [Cd,Ct,CO,CS] u0 {2,S} {4,[D,T]} +4 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {3,[D,T]} """, kinetics = None, ) entry( - index = 11, + index = 10, label = "R4_S_D", group = """ 1 *1 R!H u1 {2,S} 2 *4 R!H u0 {1,S} {3,S} 3 *2 Cd u0 {2,S} {4,D} -4 *3 [Cd,Cdd] u0 px c0 {3,D} +4 *3 [Cd,Cdd] u0 c0 {3,D} """, kinetics = None, ) entry( - index = 180, + index = 11, label = "R4_Cs_RR_D", group = """ 1 *1 Cs u1 {2,S} 2 *4 Cs u0 {1,S} {3,S} {5,S} {6,S} 3 *2 Cd u0 {2,S} {4,D} -4 *3 [Cd,Cdd] u0 px c0 {3,D} +4 *3 [Cd,Cdd] u0 c0 {3,D} 5 R u0 {2,S} 6 R u0 {2,S} """, @@ -163,14 +163,14 @@ ) entry( - index = 181, + index = 12, label = "R4_Cs_HH_D", group = """ 1 *1 Cs u1 {2,S} 2 *4 Cs u0 {1,S} {3,S} {5,S} {6,S} 3 *2 Cd u0 {2,S} {4,D} -4 *3 [Cd,Cdd] u0 px c0 {3,D} +4 *3 [Cd,Cdd] u0 c0 {3,D} 5 H u0 {2,S} 6 H u0 {2,S} """, @@ -178,170 +178,170 @@ ) entry( - index = 12, + index = 13, label = "R4_S_T", group = """ 1 *1 R!H u1 {2,S} 2 *4 R!H u0 {1,S} {3,S} 3 *2 Ct u0 {2,S} {4,T} -4 *3 Ct u0 px c0 {3,T} +4 *3 Ct u0 c0 {3,T} """, kinetics = None, ) entry( - index = 13, + index = 14, label = "R4_S_CO", group = """ 1 *1 R!H u1 {2,S} 2 *4 R!H u0 {1,S} {3,S} 3 *2 CO u0 {2,S} {4,D} -4 *3 O2d u0 px c0 {3,D} +4 *3 O2d u0 c0 {3,D} """, kinetics = None, ) entry( - index = 170, + index = 15, label = "R4_S_CS", group = """ 1 *1 R!H u1 {2,S} 2 *4 R!H u0 {1,S} {3,S} 3 *2 CS u0 {2,S} {4,D} -4 *3 S2d u0 px c0 {3,D} +4 *3 S2d u0 c0 {3,D} """, kinetics = None, ) entry( - index = 14, + index = 16, label = "R4_D", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *2 [Cd,Ct,CO,CS] u0 {2,S} {4,[D,T]} -4 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {3,[D,T]} +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *2 [Cd,Ct,CO,CS] u0 {2,S} {4,[D,T]} +4 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {3,[D,T]} """, kinetics = None, ) entry( - index = 15, + index = 17, label = "R4_D_D", group = """ 1 *1 Cd u1 {2,D} 2 *4 Cd u0 {1,D} {3,S} 3 *2 Cd u0 {2,S} {4,D} -4 *3 [Cd,Cdd] u0 px c0 {3,D} +4 *3 [Cd,Cdd] u0 c0 {3,D} """, kinetics = None, ) entry( - index = 16, + index = 18, label = "R4_D_T", group = """ 1 *1 Cd u1 {2,D} 2 *4 Cd u0 {1,D} {3,S} 3 *2 Ct u0 {2,S} {4,T} -4 *3 Ct u0 px c0 {3,T} +4 *3 Ct u0 c0 {3,T} """, kinetics = None, ) entry( - index = 17, + index = 19, label = "R4_D_CO", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *2 CO u0 {2,S} {4,D} -4 *3 O2d u0 px c0 {3,D} +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *2 CO u0 {2,S} {4,D} +4 *3 O2d u0 c0 {3,D} """, kinetics = None, ) entry( - index = 171, + index = 20, label = "R4_D_CS", group = """ 1 *1 Cd u1 {2,D} 2 *4 Cd u0 {1,D} {3,S} 3 *2 CS u0 {2,S} {4,D} -4 *3 S2d u0 px c0 {3,D} +4 *3 S2d u0 c0 {3,D} """, kinetics = None, ) entry( - index = 18, + index = 21, label = "R4_T", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *2 [Cd,Ct,CO,CS] u0 {2,S} {4,[D,T]} -4 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {3,[D,T]} +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *2 [Cd,Ct,CO,CS] u0 {2,S} {4,[D,T]} +4 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {3,[D,T]} """, kinetics = None, ) entry( - index = 19, + index = 22, label = "R4_T_D", group = """ 1 *1 Ct u1 {2,T} 2 *4 Ct u0 {1,T} {3,S} 3 *2 Cd u0 {2,S} {4,D} -4 *3 [Cd,Cdd] u0 px c0 {3,D} +4 *3 [Cd,Cdd] u0 c0 {3,D} """, kinetics = None, ) entry( - index = 20, + index = 23, label = "R4_T_T", group = """ 1 *1 Ct u1 {2,T} 2 *4 Ct u0 {1,T} {3,S} 3 *2 Ct u0 {2,S} {4,T} -4 *3 Ct u0 px c0 {3,T} +4 *3 Ct u0 c0 {3,T} """, kinetics = None, ) entry( - index = 21, + index = 24, label = "R4_T_CO", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *2 CO u0 {2,S} {4,D} -4 *3 O2d u0 px c0 {3,D} +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *2 CO u0 {2,S} {4,D} +4 *3 O2d u0 c0 {3,D} """, kinetics = None, ) entry( - index = 172, + index = 25, label = "R4_T_CS", group = """ 1 *1 Ct u1 {2,T} 2 *4 Ct u0 {1,T} {3,S} 3 *2 CS u0 {2,S} {4,D} -4 *3 S2d u0 px c0 {3,D} +4 *3 S2d u0 c0 {3,D} """, kinetics = None, ) @@ -355,7 +355,7 @@ 2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} 3 *5 R!H ux {2,[S,D,T,B]} {4,S} 4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {4,[D,T]} +5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {4,[D,T]} """, kinetics = None, longDesc = @@ -369,11 +369,11 @@ label = "R5_SS", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {4,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} +5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {4,[D,T]} """, kinetics = None, longDesc = @@ -392,7 +392,7 @@ 2 *4 R!H u0 {1,S} {3,S} 3 *5 R!H u0 {2,S} {4,S} 4 *2 Cd u0 {3,S} {5,D} -5 *3 [Cd,Cdd] u0 px c0 {4,D} +5 *3 [Cd,Cdd] u0 c0 {4,D} """, kinetics = None, longDesc = @@ -404,7 +404,7 @@ ) entry( - index = 182, + index = 29, label = "R5_CsCs_RR_D", group = """ @@ -412,7 +412,7 @@ 2 *4 Cs u0 {1,S} {3,S} {6,S} {7,S} 3 *5 Cs u0 {2,S} {4,S} {8,S} {9,S} 4 *2 Cd u0 {3,S} {5,D} -5 *3 [Cd,Cdd] u0 px c0 {4,D} +5 *3 [Cd,Cdd] u0 c0 {4,D} 6 R u0 {2,S} 7 R u0 {2,S} 8 R u0 {3,S} @@ -428,7 +428,7 @@ ) entry( - index = 183, + index = 30, label = "R5_CsCs_RH_D", group = """ @@ -436,7 +436,7 @@ 2 *4 Cs u0 {1,S} {3,S} {6,S} {7,S} 3 *5 Cs u0 {2,S} {4,S} {8,S} {9,S} 4 *2 Cd u0 {3,S} {5,D} -5 *3 [Cd,Cdd] u0 px c0 {4,D} +5 *3 [Cd,Cdd] u0 c0 {4,D} 6 R u0 {2,S} 7 H u0 {2,S} 8 R u0 {3,S} @@ -452,7 +452,7 @@ ) entry( - index = 184, + index = 31, label = "R5_CsCs_HH_D", group = """ @@ -460,7 +460,7 @@ 2 *4 Cs u0 {1,S} {3,S} {6,S} {7,S} 3 *5 Cs u0 {2,S} {4,S} {8,S} {9,S} 4 *2 Cd u0 {3,S} {5,D} -5 *3 [Cd,Cdd] u0 px c0 {4,D} +5 *3 [Cd,Cdd] u0 c0 {4,D} 6 H u0 {2,S} 7 H u0 {2,S} 8 H u0 {3,S} @@ -476,7 +476,7 @@ ) entry( - index = 29, + index = 32, label = "R5_SS_T", group = """ @@ -484,7 +484,7 @@ 2 *4 R!H u0 {1,S} {3,S} 3 *5 R!H u0 {2,S} {4,S} 4 *2 Ct u0 {3,S} {5,T} -5 *3 Ct u0 px c0 {4,T} +5 *3 Ct u0 c0 {4,T} """, kinetics = None, longDesc = @@ -496,7 +496,7 @@ ) entry( - index = 30, + index = 33, label = "R5_SS_CO", group = """ @@ -504,7 +504,7 @@ 2 *4 R!H u0 {1,S} {3,S} 3 *5 R!H u0 {2,S} {4,S} 4 *2 CO u0 {3,S} {5,D} -5 *3 O2d u0 px c0 {4,D} +5 *3 O2d u0 c0 {4,D} """, kinetics = None, longDesc = @@ -516,7 +516,7 @@ ) entry( - index = 327, + index = 34, label = "R5_SS_CS", group = """ @@ -524,13 +524,13 @@ 2 *4 R!H u0 {1,S} {3,S} 3 *5 R!H u0 {2,S} {4,S} 4 *2 CS u0 {3,S} {5,D} -5 *3 S2d u0 px c0 {4,D} +5 *3 S2d u0 c0 {4,D} """, kinetics = None, ) entry( - index = 28, + index = 35, label = "Cs-R5_SS_CS", group = """ @@ -538,14 +538,14 @@ 2 *4 R!H u0 {1,S} {3,S} 3 *5 R!H u0 {2,S} {4,S} 4 *2 CS u0 {3,S} {5,D} -5 *3 S2d u0 px c0 {4,D} +5 *3 S2d u0 c0 {4,D} 6 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 29, + index = 36, label = "H2-R5_SS_CS", group = """ @@ -553,7 +553,7 @@ 2 *4 R!H u0 {1,S} {3,S} 3 *5 R!H u0 {2,S} {4,S} 4 *2 CS u0 {3,S} {5,D} -5 *3 S2d u0 px c0 {4,D} +5 *3 S2d u0 c0 {4,D} 6 H u0 {1,S} 7 H u0 {1,S} """, @@ -561,29 +561,29 @@ ) entry( - index = 30, + index = 37, label = "R5_SM", group = """ -1 *1 R!H u1 {2,S} -2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} -3 *5 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} -4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {4,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} +3 *5 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} +4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} +5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {4,[D,T]} """, kinetics = None, ) entry( - index = 31, + index = 38, label = "R5_SD", group = """ -1 *1 R!H u1 {2,S} -2 *4 Cd u0 {1,S} {3,D} -3 *5 Cd u0 {2,D} {4,S} -4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {4,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 Cd u0 {1,S} {3,D} +3 *5 Cd u0 {2,D} {4,S} +4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} +5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {4,[D,T]} """, kinetics = None, longDesc = @@ -594,7 +594,7 @@ ) entry( - index = 32, + index = 39, label = "R5_SD_D", group = """ @@ -602,7 +602,7 @@ 2 *4 Cd u0 {1,S} {3,D} 3 *5 Cd u0 {2,D} {4,S} 4 *2 Cd u0 {3,S} {5,D} -5 *3 [Cd,Cdd] u0 px c0 {4,D} +5 *3 [Cd,Cdd] u0 c0 {4,D} """, kinetics = None, longDesc = @@ -614,7 +614,7 @@ ) entry( - index = 33, + index = 40, label = "R5_SD_T", group = """ @@ -622,7 +622,7 @@ 2 *4 Cd u0 {1,S} {3,D} 3 *5 Cd u0 {2,D} {4,S} 4 *2 Ct u0 {3,S} {5,T} -5 *3 Ct u0 px c0 {4,T} +5 *3 Ct u0 c0 {4,T} """, kinetics = None, longDesc = @@ -634,7 +634,7 @@ ) entry( - index = 34, + index = 41, label = "R5_SD_CO", group = """ @@ -642,7 +642,7 @@ 2 *4 Cd u0 {1,S} {3,D} 3 *5 Cd u0 {2,D} {4,S} 4 *2 CO u0 {3,S} {5,D} -5 *3 O2d u0 px c0 {4,D} +5 *3 O2d u0 c0 {4,D} """, kinetics = None, longDesc = @@ -654,7 +654,7 @@ ) entry( - index = 35, + index = 42, label = "R5_SD_CS", group = """ @@ -662,21 +662,21 @@ 2 *4 Cd u0 {1,S} {3,D} 3 *5 Cd u0 {2,D} {4,S} 4 *2 CS u0 {3,S} {5,D} -5 *3 S2d u0 px c0 {4,D} +5 *3 S2d u0 c0 {4,D} """, kinetics = None, ) entry( - index = 39, + index = 43, label = "R5_ST", group = """ -1 *1 R!H u1 {2,S} -2 *4 Ct u0 {1,S} {3,T} -3 *5 Ct u0 {2,T} {4,S} -4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {4,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 Ct u0 {1,S} {3,T} +3 *5 Ct u0 {2,T} {4,S} +4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} +5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {4,[D,T]} """, kinetics = None, longDesc = @@ -687,7 +687,7 @@ ) entry( - index = 40, + index = 44, label = "R5_ST_D", group = """ @@ -695,7 +695,7 @@ 2 *4 Ct u0 {1,S} {3,T} 3 *5 Ct u0 {2,T} {4,S} 4 *2 Cd u0 {3,S} {5,D} -5 *3 [Cd,Cdd] u0 px c0 {4,D} +5 *3 [Cd,Cdd] u0 c0 {4,D} """, kinetics = None, longDesc = @@ -707,7 +707,7 @@ ) entry( - index = 44, + index = 45, label = "R5_ST_T", group = """ @@ -715,7 +715,7 @@ 2 *4 Ct u0 {1,S} {3,T} 3 *5 Ct u0 {2,T} {4,S} 4 *2 Ct u0 {3,S} {5,T} -5 *3 Ct u0 px c0 {4,T} +5 *3 Ct u0 c0 {4,T} """, kinetics = None, longDesc = @@ -727,7 +727,7 @@ ) entry( - index = 45, + index = 46, label = "R5_ST_CO", group = """ @@ -735,7 +735,7 @@ 2 *4 Ct u0 {1,S} {3,T} 3 *5 Ct u0 {2,T} {4,S} 4 *2 CO u0 {3,S} {5,D} -5 *3 O2d u0 px c0 {4,D} +5 *3 O2d u0 c0 {4,D} """, kinetics = None, longDesc = @@ -747,7 +747,7 @@ ) entry( - index = 173, + index = 47, label = "R5_ST_CS", group = """ @@ -755,35 +755,35 @@ 2 *4 Ct u0 {1,S} {3,T} 3 *5 Ct u0 {2,T} {4,S} 4 *2 CS u0 {3,S} {5,D} -5 *3 S2d u0 px c0 {4,D} +5 *3 S2d u0 c0 {4,D} """, kinetics = None, ) entry( - index = 36, + index = 48, label = "R5_MS", group = """ -1 *1 [Cd,Ct,Cb] u1 {2,[D,T,B]} -2 *4 [Cd,Ct,Cb] u0 {1,[D,T,B]} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {4,[D,T]} +1 *1 [Cd,Ct,Cb] u1 {2,[D,T,B]} +2 *4 [Cd,Ct,Cb] u0 {1,[D,T,B]} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} +5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {4,[D,T]} """, kinetics = None, ) entry( - index = 35, + index = 49, label = "R5_DS", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Cdd,Ct,O2d,S2d,N] u0 px c0 {4,[D,T]} +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} +5 *3 [Cd,Cdd,Ct,O2d,S2d,N] u0 c0 {4,[D,T]} """, kinetics = None, longDesc = @@ -794,7 +794,7 @@ ) entry( - index = 36, + index = 50, label = "R5_DS_D", group = """ @@ -802,7 +802,7 @@ 2 *4 Cd u0 {1,D} {3,S} 3 *5 R!H u0 {2,S} {4,S} 4 *2 Cd u0 {3,S} {5,D} -5 *3 [Cd,Cdd] u0 px c0 {4,D} +5 *3 [Cd,Cdd] u0 c0 {4,D} """, kinetics = None, longDesc = @@ -814,7 +814,7 @@ ) entry( - index = 37, + index = 51, label = "R5_DS_T", group = """ @@ -822,7 +822,7 @@ 2 *4 Cd u0 {1,D} {3,S} 3 *5 R!H u0 {2,S} {4,S} 4 *2 Ct u0 {3,S} {5,T} -5 *3 Ct u0 px c0 {4,T} +5 *3 Ct u0 c0 {4,T} """, kinetics = None, longDesc = @@ -834,7 +834,7 @@ ) entry( - index = 38, + index = 52, label = "R5_DS_CO", group = """ @@ -842,7 +842,7 @@ 2 *4 Cd u0 {1,D} {3,S} 3 *5 R!H u0 {2,S} {4,S} 4 *2 CO u0 {3,S} {5,D} -5 *3 O2d u0 px c0 {4,D} +5 *3 O2d u0 c0 {4,D} """, kinetics = None, longDesc = @@ -854,7 +854,7 @@ ) entry( - index = 44, + index = 53, label = "R5_DS_CS", group = """ @@ -862,21 +862,21 @@ 2 *4 Cd u0 {1,D} {3,S} 3 *5 R!H u0 {2,S} {4,S} 4 *2 CS u0 {3,S} {5,D} -5 *3 S2d u0 px c0 {4,D} +5 *3 S2d u0 c0 {4,D} """, kinetics = None, ) entry( - index = 46, + index = 54, label = "R5_TS", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {4,[D,T]} +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} +5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {4,[D,T]} """, kinetics = None, longDesc = @@ -887,7 +887,7 @@ ) entry( - index = 47, + index = 55, label = "R5_TS_D", group = """ @@ -895,7 +895,7 @@ 2 *4 Ct u0 {1,T} {3,S} 3 *5 R!H u0 {2,S} {4,S} 4 *2 Cd u0 {3,S} {5,D} -5 *3 [Cd,Cdd] u0 px c0 {4,D} +5 *3 [Cd,Cdd] u0 c0 {4,D} """, kinetics = None, longDesc = @@ -907,7 +907,7 @@ ) entry( - index = 48, + index = 56, label = "R5_TS_T", group = """ @@ -915,7 +915,7 @@ 2 *4 Ct u0 {1,T} {3,S} 3 *5 R!H u0 {2,S} {4,S} 4 *2 Ct u0 {3,S} {5,T} -5 *3 Ct u0 px c0 {4,T} +5 *3 Ct u0 c0 {4,T} """, kinetics = None, longDesc = @@ -927,7 +927,7 @@ ) entry( - index = 49, + index = 57, label = "R5_TS_CO", group = """ @@ -935,7 +935,7 @@ 2 *4 Ct u0 {1,T} {3,S} 3 *5 R!H u0 {2,S} {4,S} 4 *2 CO u0 {3,S} {5,D} -5 *3 O2d u0 px c0 {4,D} +5 *3 O2d u0 c0 {4,D} """, kinetics = None, longDesc = @@ -947,28 +947,28 @@ ) entry( - index = 45, + index = 58, label = "R5_MM", group = """ -1 *1 [Cd,Cb] u1 {2,[D,B]} -2 *4 [Cdd,Cbf] u0 {1,[D,B]} {3,[D,B]} -3 *5 [Cd,Cb] u0 {2,[D,B]} {4,S} -4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {4,[D,T]} +1 *1 [Cd,Cb] u1 {2,[D,B]} +2 *4 [Cdd,Cbf] u0 {1,[D,B]} {3,[D,B]} +3 *5 [Cd,Cb] u0 {2,[D,B]} {4,S} +4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} +5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {4,[D,T]} """, kinetics = None, ) entry( - index = 46, + index = 59, label = "R6plus", group = "OR{R6, R7, R8, R9}", kinetics = None, ) entry( - index = 59, + index = 60, label = "R6", group = """ @@ -977,58 +977,58 @@ 3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} 4 *5 R!H ux {3,[S,D,T,B]} {5,S} 5 *2 [Cd,Ct,CO,N,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {5,[D,T]} +6 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {5,[D,T]} """, kinetics = None, ) entry( - index = 63, + index = 61, label = "R6_RSR", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,S} -3 *6 R!H u0 {2,S} {4,[S,D,T,B]} -4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,N,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {5,[D,T]} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H u0 {1,[S,D,T,B]} {3,S} +3 *6 R!H u0 {2,S} {4,[S,D,T,B]} +4 *5 R!H u0 {3,[S,D,T,B]} {5,S} +5 *2 [Cd,Ct,CO,N,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {5,[D,T]} """, kinetics = None, ) entry( - index = 61, + index = 62, label = "R6_SSR", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,[S,D,T,B]} -4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {5,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 R!H u0 {2,S} {4,[S,D,T,B]} +4 *5 R!H u0 {3,[S,D,T,B]} {5,S} +5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {5,[D,T]} """, kinetics = None, ) entry( - index = 62, + index = 63, label = "R6_SSS", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {5,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {5,[D,T]} """, kinetics = None, ) entry( - index = 63, + index = 64, label = "R6_SSS_D", group = """ @@ -1037,13 +1037,13 @@ 3 *6 R!H u0 {2,S} {4,S} 4 *5 R!H u0 {3,S} {5,S} 5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Cdd] u0 px c0 {5,D} +6 *3 [Cd,Cdd] u0 c0 {5,D} """, kinetics = None, ) entry( - index = 185, + index = 65, label = "R6_CsCsCs_RR_D", group = """ @@ -1052,7 +1052,7 @@ 3 *6 Cs u0 {2,S} {4,S} {9,S} {10,S} 4 *5 Cs u0 {3,S} {5,S} {11,S} {12,S} 5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Cdd] u0 px c0 {5,D} +6 *3 [Cd,Cdd] u0 c0 {5,D} 7 R u0 {2,S} 8 R u0 {2,S} 9 R u0 {3,S} @@ -1070,7 +1070,7 @@ ) entry( - index = 186, + index = 66, label = "R6_CsCsCs_RH_D", group = """ @@ -1079,7 +1079,7 @@ 3 *6 Cs u0 {2,S} {4,S} {9,S} {10,S} 4 *5 Cs u0 {3,S} {5,S} {11,S} {12,S} 5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Cdd] u0 px c0 {5,D} +6 *3 [Cd,Cdd] u0 c0 {5,D} 7 R u0 {2,S} 8 H u0 {2,S} 9 R u0 {3,S} @@ -1097,7 +1097,7 @@ ) entry( - index = 187, + index = 67, label = "R6_CsCsCs_HH_D", group = """ @@ -1106,7 +1106,7 @@ 3 *6 Cs u0 {2,S} {4,S} {9,S} {10,S} 4 *5 Cs u0 {3,S} {5,S} {11,S} {12,S} 5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Cdd] u0 px c0 {5,D} +6 *3 [Cd,Cdd] u0 c0 {5,D} 7 H u0 {2,S} 8 H u0 {2,S} 9 H u0 {3,S} @@ -1124,7 +1124,7 @@ ) entry( - index = 64, + index = 68, label = "R6_SSS_T", group = """ @@ -1133,13 +1133,13 @@ 3 *6 R!H u0 {2,S} {4,S} 4 *5 R!H u0 {3,S} {5,S} 5 *2 Ct u0 {4,S} {6,T} -6 *3 Ct u0 px c0 {5,T} +6 *3 Ct u0 c0 {5,T} """, kinetics = None, ) entry( - index = 65, + index = 69, label = "R6_SSS_CO", group = """ @@ -1148,28 +1148,28 @@ 3 *6 R!H u0 {2,S} {4,S} 4 *5 R!H u0 {3,S} {5,S} 5 *2 CO u0 {4,S} {6,D} -6 *3 O2d u0 px c0 {5,D} +6 *3 O2d u0 c0 {5,D} """, kinetics = None, ) entry( - index = 66, + index = 70, label = "R6_SSM", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {5,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {5,[D,T]} """, kinetics = None, ) entry( - index = 67, + index = 71, label = "R6_SSM_D", group = """ @@ -1178,13 +1178,13 @@ 3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} 4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} 5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Cdd] u0 px c0 {5,D} +6 *3 [Cd,Cdd] u0 c0 {5,D} """, kinetics = None, ) entry( - index = 68, + index = 72, label = "R6_SSM_T", group = """ @@ -1193,13 +1193,13 @@ 3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} 4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} 5 *2 Ct u0 {4,S} {6,T} -6 *3 Ct u0 px c0 {5,T} +6 *3 Ct u0 c0 {5,T} """, kinetics = None, ) entry( - index = 69, + index = 73, label = "R6_SSM_CO", group = """ @@ -1208,13 +1208,13 @@ 3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} 4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} 5 *2 CO u0 {4,S} {6,D} -6 *3 O2d u0 px c0 {5,D} +6 *3 O2d u0 c0 {5,D} """, kinetics = None, ) entry( - index = 174, + index = 74, label = "R6_SSM_CS", group = """ @@ -1223,58 +1223,58 @@ 3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} 4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} 5 *2 CS u0 {4,S} {6,D} -6 *3 S2d u0 px c0 {5,D} +6 *3 S2d u0 c0 {5,D} """, kinetics = None, ) entry( - index = 58, + index = 75, label = "R6_MSR", group = """ -1 *1 [Cd,Ct,Cb] u1 {2,[D,T,B]} -2 *4 [Cd,Ct,Cb] u0 {1,[D,T,B]} {3,S} -3 *6 R!H u0 {2,S} {4,[S,D,T,B]} -4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {5,[D,T]} +1 *1 [Cd,Ct,Cb] u1 {2,[D,T,B]} +2 *4 [Cd,Ct,Cb] u0 {1,[D,T,B]} {3,S} +3 *6 R!H u0 {2,S} {4,[S,D,T,B]} +4 *5 R!H u0 {3,[S,D,T,B]} {5,S} +5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {5,[D,T]} """, kinetics = None, ) entry( - index = 70, + index = 76, label = "R6_DSR", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,[S,D,T,B]} -4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {5,[D,T]} +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 R!H u0 {2,S} {4,[S,D,T,B]} +4 *5 R!H u0 {3,[S,D,T,B]} {5,S} +5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {5,[D,T]} """, kinetics = None, ) entry( - index = 71, + index = 77, label = "R6_DSS", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {5,[D,T]} +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {5,[D,T]} """, kinetics = None, ) entry( - index = 72, + index = 78, label = "R6_DSS_D", group = """ @@ -1283,13 +1283,13 @@ 3 *6 R!H u0 {2,S} {4,S} 4 *5 R!H u0 {3,S} {5,S} 5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Cdd] u0 px c0 {5,D} +6 *3 [Cd,Cdd] u0 c0 {5,D} """, kinetics = None, ) entry( - index = 73, + index = 79, label = "R6_DSS_T", group = """ @@ -1298,13 +1298,13 @@ 3 *6 R!H u0 {2,S} {4,S} 4 *5 R!H u0 {3,S} {5,S} 5 *2 Ct u0 {4,S} {6,T} -6 *3 Ct u0 px c0 {5,T} +6 *3 Ct u0 c0 {5,T} """, kinetics = None, ) entry( - index = 74, + index = 80, label = "R6_DSS_CO", group = """ @@ -1313,28 +1313,28 @@ 3 *6 R!H u0 {2,S} {4,S} 4 *5 R!H u0 {3,S} {5,S} 5 *2 CO u0 {4,S} {6,D} -6 *3 O2d u0 px c0 {5,D} +6 *3 O2d u0 c0 {5,D} """, kinetics = None, ) entry( - index = 75, + index = 81, label = "R6_DSM", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {5,[D,T]} +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {5,[D,T]} """, kinetics = None, ) entry( - index = 76, + index = 82, label = "R6_DSM_D", group = """ @@ -1343,13 +1343,13 @@ 3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} 4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} 5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Cdd] u0 px c0 {5,D} +6 *3 [Cd,Cdd] u0 c0 {5,D} """, kinetics = None, ) entry( - index = 77, + index = 83, label = "R6_DSM_T", group = """ @@ -1358,13 +1358,13 @@ 3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} 4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} 5 *2 Ct u0 {4,S} {6,T} -6 *3 Ct u0 px c0 {5,T} +6 *3 Ct u0 c0 {5,T} """, kinetics = None, ) entry( - index = 78, + index = 84, label = "R6_DSM_CO", group = """ @@ -1373,13 +1373,13 @@ 3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} 4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} 5 *2 CO u0 {4,S} {6,D} -6 *3 O2d u0 px c0 {5,D} +6 *3 O2d u0 c0 {5,D} """, kinetics = None, ) entry( - index = 156, + index = 85, label = "R6_DSM_CS", group = """ @@ -1388,43 +1388,43 @@ 3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} 4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} 5 *2 CS u0 {4,S} {6,D} -6 *3 S2d u0 px c0 {5,D} +6 *3 S2d u0 c0 {5,D} """, kinetics = None, ) entry( - index = 79, + index = 86, label = "R6_TSR", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,[S,D,T,B]} -4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {5,[D,T]} +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 R!H u0 {2,S} {4,[S,D,T,B]} +4 *5 R!H u0 {3,[S,D,T,B]} {5,S} +5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {5,[D,T]} """, kinetics = None, ) entry( - index = 80, + index = 87, label = "R6_TSS", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {5,[D,T]} +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {5,[D,T]} """, kinetics = None, ) entry( - index = 81, + index = 88, label = "R6_TSS_D", group = """ @@ -1433,13 +1433,13 @@ 3 *6 R!H u0 {2,S} {4,S} 4 *5 R!H u0 {3,S} {5,S} 5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Cdd] u0 px c0 {5,D} +6 *3 [Cd,Cdd] u0 c0 {5,D} """, kinetics = None, ) entry( - index = 82, + index = 89, label = "R6_TSS_T", group = """ @@ -1448,13 +1448,13 @@ 3 *6 R!H u0 {2,S} {4,S} 4 *5 R!H u0 {3,S} {5,S} 5 *2 Ct u0 {4,S} {6,T} -6 *3 Ct u0 px c0 {5,T} +6 *3 Ct u0 c0 {5,T} """, kinetics = None, ) entry( - index = 83, + index = 90, label = "R6_TSS_CO", group = """ @@ -1463,13 +1463,13 @@ 3 *6 R!H u0 {2,S} {4,S} 4 *5 R!H u0 {3,S} {5,S} 5 *2 CO u0 {4,S} {6,D} -6 *3 O2d u0 px c0 {5,D} +6 *3 O2d u0 c0 {5,D} """, kinetics = None, ) entry( - index = 157, + index = 91, label = "R6_TSS_CS", group = """ @@ -1478,28 +1478,28 @@ 3 *6 R!H u0 {2,S} {4,S} 4 *5 R!H u0 {3,S} {5,S} 5 *2 CS u0 {4,S} {6,D} -6 *3 S2d u0 px c0 {5,D} +6 *3 S2d u0 c0 {5,D} """, kinetics = None, ) entry( - index = 84, + index = 92, label = "R6_TSM", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {5,[D,T]} +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {5,[D,T]} """, kinetics = None, ) entry( - index = 85, + index = 93, label = "R6_TSM_D", group = """ @@ -1508,13 +1508,13 @@ 3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} 4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} 5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Cdd] u0 px c0 {5,D} +6 *3 [Cd,Cdd] u0 c0 {5,D} """, kinetics = None, ) entry( - index = 86, + index = 94, label = "R6_TSM_T", group = """ @@ -1523,13 +1523,13 @@ 3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} 4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} 5 *2 Ct u0 {4,S} {6,T} -6 *3 Ct u0 px c0 {5,T} +6 *3 Ct u0 c0 {5,T} """, kinetics = None, ) entry( - index = 87, + index = 95, label = "R6_TSM_CO", group = """ @@ -1538,13 +1538,13 @@ 3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} 4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} 5 *2 CO u0 {4,S} {6,D} -6 *3 O2d u0 px c0 {5,D} +6 *3 O2d u0 c0 {5,D} """, kinetics = None, ) entry( - index = 158, + index = 96, label = "R6_TSM_CS", group = """ @@ -1553,7 +1553,7 @@ 3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} 4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} 5 *2 CS u0 {4,S} {6,D} -6 *3 S2d u0 px c0 {5,D} +6 *3 S2d u0 c0 {5,D} """, kinetics = None, ) @@ -1563,12 +1563,12 @@ label = "R6_SMS", group = """ -1 *1 R!H u1 {2,S} -2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} -3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 [Cd,Ct,CO,N,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {5,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} +3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 [Cd,Ct,CO,N,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {5,[D,T]} """, kinetics = None, ) @@ -1583,7 +1583,7 @@ 3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} 4 *5 R!H u0 {3,S} {5,S} 5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Cdd] u0 px c0 {5,D} +6 *3 [Cd,Cdd] u0 c0 {5,D} """, kinetics = None, ) @@ -1598,7 +1598,7 @@ 3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} 4 *5 R!H u0 {3,S} {5,S} 5 *2 Ct u0 {4,S} {6,T} -6 *3 Ct u0 px c0 {5,T} +6 *3 Ct u0 c0 {5,T} """, kinetics = None, ) @@ -1613,28 +1613,28 @@ 3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} 4 *5 R!H u0 {3,S} {5,S} 5 *2 CO u0 {4,S} {6,D} -6 *3 O2d u0 px c0 {5,D} +6 *3 O2d u0 c0 {5,D} """, kinetics = None, ) entry( - index = 81, + index = 101, label = "R6_SMM", group = """ -1 *1 R!H u1 {2,S} -2 *4 [Cd,Cb] u0 {1,S} {3,[D,B]} -3 *6 [Cdd,Cbf] u0 {2,[D,B]} {4,[D,B]} -4 *5 [Cd,Cb] u0 {3,[D,B]} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d] u0 px c0 {5,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 [Cd,Cb] u0 {1,S} {3,[D,B]} +3 *6 [Cdd,Cbf] u0 {2,[D,B]} {4,[D,B]} +4 *5 [Cd,Cb] u0 {3,[D,B]} {5,S} +5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,O2d,S2d] u0 c0 {5,[D,T]} """, kinetics = None, ) entry( - index = 109, + index = 102, label = "R7", group = """ @@ -1644,13 +1644,13 @@ 4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} 5 *5 R!H ux {4,[S,D,T,B]} {6,S} 6 *2 [Cd,Ct,CO,N,CS] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {6,[D,T]} +7 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {6,[D,T]} """, kinetics = None, ) entry( - index = 110, + index = 103, label = "R8", group = """ @@ -1661,13 +1661,13 @@ 5 *8 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} 6 *5 R!H ux {5,[S,D,T,B]} {7,S} 7 *2 [Cd,Ct,CO,N,CS] u0 {6,S} {8,[D,T]} -8 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {7,[D,T]} +8 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {7,[D,T]} """, kinetics = None, ) entry( - index = 111, + index = 104, label = "R9", group = """ @@ -1679,54 +1679,54 @@ 6 *9 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} 7 *5 R!H ux {6,[S,D,T,B]} {8,S} 8 *2 [Cd,Ct,CO,N,CS] u0 {7,S} {9,[D,T]} -9 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {8,[D,T]} +9 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {8,[D,T]} """, kinetics = None, ) entry( - index = 112, + index = 105, label = "R9_SSSSSD", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *8 R!H u0 {4,S} {6,S} -6 *9 R!H u0 {5,S} {7,D} -7 *5 R!H u0 {6,D} {8,S} -8 *2 [Cd,Ct,CO,N,CS] u0 {7,S} {9,[D,T]} -9 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {8,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,S} +5 *8 R!H u0 {4,S} {6,S} +6 *9 R!H u0 {5,S} {7,D} +7 *5 R!H u0 {6,D} {8,S} +8 *2 [Cd,Ct,CO,N,CS] u0 {7,S} {9,[D,T]} +9 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {8,[D,T]} """, kinetics = None, ) entry( - index = 113, + index = 106, label = "R9_SDSSSD", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,D} -3 *6 R!H u0 {2,D} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *8 R!H u0 {4,S} {6,S} -6 *9 R!H u0 {5,S} {7,D} -7 *5 R!H u0 {6,D} {8,S} -8 *2 [Cd,Ct,CO,N,CS] u0 {7,S} {9,[D,T]} -9 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {8,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,D} +3 *6 R!H u0 {2,D} {4,S} +4 *7 R!H u0 {3,S} {5,S} +5 *8 R!H u0 {4,S} {6,S} +6 *9 R!H u0 {5,S} {7,D} +7 *5 R!H u0 {6,D} {8,S} +8 *2 [Cd,Ct,CO,N,CS] u0 {7,S} {9,[D,T]} +9 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {8,[D,T]} """, kinetics = None, ) entry( - index = 114, + index = 107, label = "doublebond_intra", group = """ 1 *2 Cd u0 {2,D} -2 *3 [Cd,Cdd] u0 px c0 {1,D} +2 *3 [Cd,Cdd] u0 c0 {1,D} """, kinetics = None, longDesc = @@ -1737,24 +1737,24 @@ ) entry( - index = 115, + index = 108, label = "doublebond_intra_pri", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} +2 *3 Cd u0 c0 {1,D} 3 H u0 {1,S} """, kinetics = None, ) entry( - index = 116, + index = 109, label = "doublebond_intra_pri_2H", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 H u0 {1,S} 4 H u0 {2,S} 5 H u0 {2,S} @@ -1763,12 +1763,12 @@ ) entry( - index = 117, + index = 110, label = "doublebond_intra_pri_HNd", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 H u0 {1,S} 4 H u0 {2,S} 5 [Cs,O,S] u0 {2,S} @@ -1777,12 +1777,12 @@ ) entry( - index = 118, + index = 111, label = "doublebond_intra_pri_HDe", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 H u0 {1,S} 4 H u0 {2,S} 5 [Cd,Ct,Cb,CO,CS] u0 {2,S} @@ -1791,12 +1791,12 @@ ) entry( - index = 119, + index = 112, label = "doublebond_intra_pri_HCd", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 H u0 {1,S} 4 H u0 {2,S} 5 Cd u0 {2,S} @@ -1805,12 +1805,12 @@ ) entry( - index = 120, + index = 113, label = "doublebond_intra_pri_HCt", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 H u0 {1,S} 4 H u0 {2,S} 5 Ct u0 {2,S} @@ -1819,12 +1819,12 @@ ) entry( - index = 121, + index = 114, label = "doublebond_intra_pri_NdNd", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 H u0 {1,S} 4 [Cs,O,S] u0 {2,S} 5 [Cs,O,S] u0 {2,S} @@ -1833,12 +1833,12 @@ ) entry( - index = 122, + index = 115, label = "doublebond_intra_pri_NdDe", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 H u0 {1,S} 4 [Cs,O,S] u0 {2,S} 5 [Cd,Ct,Cb,CO,CS] u0 {2,S} @@ -1847,12 +1847,12 @@ ) entry( - index = 123, + index = 116, label = "doublebond_intra_pri_NdCd", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 H u0 {1,S} 4 [Cs,O,S] u0 {2,S} 5 Cd u0 {2,S} @@ -1861,12 +1861,12 @@ ) entry( - index = 124, + index = 117, label = "doublebond_intra_pri_NdCt", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 H u0 {1,S} 4 [Cs,O,S] u0 {2,S} 5 Ct u0 {2,S} @@ -1875,12 +1875,12 @@ ) entry( - index = 125, + index = 118, label = "doublebond_intra_pri_DeDe", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 H u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {2,S} 5 [Cd,Ct,Cb,CO,CS] u0 {2,S} @@ -1889,24 +1889,24 @@ ) entry( - index = 126, + index = 119, label = "doublebond_intra_secNd", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} +2 *3 Cd u0 c0 {1,D} 3 [Cs,O,S] u0 {1,S} """, kinetics = None, ) entry( - index = 127, + index = 120, label = "doublebond_intra_secNd_2H", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 [Cs,O,S] u0 {1,S} 4 H u0 {2,S} 5 H u0 {2,S} @@ -1915,12 +1915,12 @@ ) entry( - index = 128, + index = 121, label = "doublebond_intra_secNd_HNd", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 [Cs,O,S] u0 {1,S} 4 H u0 {2,S} 5 [Cs,O,S] u0 {2,S} @@ -1929,12 +1929,12 @@ ) entry( - index = 129, + index = 122, label = "doublebond_intra_secNd_HDe", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 [Cs,O,S] u0 {1,S} 4 H u0 {2,S} 5 [Cd,Ct,Cb,CO,CS] u0 {2,S} @@ -1943,12 +1943,12 @@ ) entry( - index = 130, + index = 123, label = "doublebond_intra_secNd_HCd", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 [Cs,O,S] u0 {1,S} 4 H u0 {2,S} 5 Cd u0 {2,S} @@ -1957,12 +1957,12 @@ ) entry( - index = 131, + index = 124, label = "doublebond_intra_secNd_HCt", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 [Cs,O,S] u0 {1,S} 4 H u0 {2,S} 5 Ct u0 {2,S} @@ -1971,12 +1971,12 @@ ) entry( - index = 132, + index = 125, label = "doublebond_intra_secNd_NdNd", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 [Cs,O,S] u0 {1,S} 4 [Cs,O,S] u0 {2,S} 5 [Cs,O,S] u0 {2,S} @@ -1985,12 +1985,12 @@ ) entry( - index = 133, + index = 126, label = "doublebond_intra_secNd_NdDe", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 [Cs,O,S] u0 {1,S} 4 [Cs,O,S] u0 {2,S} 5 [Cd,Ct,Cb,CO,CS] u0 {2,S} @@ -1999,12 +1999,12 @@ ) entry( - index = 134, + index = 127, label = "doublebond_intra_secNd_NdCd", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 [Cs,O,S] u0 {1,S} 4 [Cs,O,S] u0 {2,S} 5 Cd u0 {2,S} @@ -2013,12 +2013,12 @@ ) entry( - index = 135, + index = 128, label = "doublebond_intra_secNd_NdCt", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 [Cs,O,S] u0 {1,S} 4 [Cs,O,S] u0 {2,S} 5 Ct u0 {2,S} @@ -2027,12 +2027,12 @@ ) entry( - index = 136, + index = 129, label = "doublebond_intra_secNd_DeDe", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 [Cs,O,S] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {2,S} 5 [Cd,Ct,Cb,CO,CS] u0 {2,S} @@ -2041,24 +2041,24 @@ ) entry( - index = 137, + index = 130, label = "doublebond_intra_secDe", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} +2 *3 Cd u0 c0 {1,D} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( - index = 138, + index = 131, label = "doublebond_intra_secDe_2H", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 H u0 {2,S} 5 H u0 {2,S} @@ -2067,12 +2067,12 @@ ) entry( - index = 139, + index = 132, label = "doublebond_intra_secDe_HNd", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 H u0 {2,S} 5 [Cs,O,S] u0 {2,S} @@ -2081,12 +2081,12 @@ ) entry( - index = 140, + index = 133, label = "doublebond_intra_secDe_HDe", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 H u0 {2,S} 5 [Cd,Ct,Cb,CO,CS] u0 {2,S} @@ -2095,12 +2095,12 @@ ) entry( - index = 141, + index = 134, label = "doublebond_intra_secDe_HCd", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 H u0 {2,S} 5 Cd u0 {2,S} @@ -2109,12 +2109,12 @@ ) entry( - index = 142, + index = 135, label = "doublebond_intra_secDe_HCt", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 H u0 {2,S} 5 Ct u0 {2,S} @@ -2123,12 +2123,12 @@ ) entry( - index = 143, + index = 136, label = "doublebond_intra_secDe_NdNd", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 [Cs,O,S] u0 {2,S} 5 [Cs,O,S] u0 {2,S} @@ -2137,12 +2137,12 @@ ) entry( - index = 144, + index = 137, label = "doublebond_intra_secDe_NdDe", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 [Cs,O,S] u0 {2,S} 5 [Cd,Ct,Cb,CO,CS] u0 {2,S} @@ -2151,12 +2151,12 @@ ) entry( - index = 145, + index = 138, label = "doublebond_intra_secDe_NdCd", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 [Cs,O,S] u0 {2,S} 5 Cd u0 {2,S} @@ -2165,12 +2165,12 @@ ) entry( - index = 146, + index = 139, label = "doublebond_intra_secDe_NdCt", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 [Cs,O,S] u0 {2,S} 5 Ct u0 {2,S} @@ -2179,12 +2179,12 @@ ) entry( - index = 147, + index = 140, label = "doublebond_intra_secDe_DeDe", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {2,S} 5 [Cd,Ct,Cb,CO,CS] u0 {2,S} @@ -2193,148 +2193,148 @@ ) entry( - index = 148, + index = 141, label = "triplebond_intra", group = """ 1 *2 Ct u0 {2,T} -2 *3 Ct u0 px c0 {1,T} +2 *3 Ct u0 c0 {1,T} """, kinetics = None, ) entry( - index = 135, + index = 142, label = "triplebond_intra_H", group = """ 1 *2 Ct u0 {2,T} -2 *3 Ct u0 px c0 {1,T} {3,S} +2 *3 Ct u0 c0 {1,T} {3,S} 3 H u0 {2,S} """, kinetics = None, ) entry( - index = 136, + index = 143, label = "triplebond_intra_Nd", group = """ 1 *2 Ct u0 {2,T} -2 *3 Ct u0 px c0 {1,T} {3,S} +2 *3 Ct u0 c0 {1,T} {3,S} 3 [Cs,O,S] u0 {2,S} """, kinetics = None, ) entry( - index = 137, + index = 144, label = "triplebond_intra_De", group = """ 1 *2 Ct u0 {2,T} -2 *3 Ct u0 px c0 {1,T} {3,S} +2 *3 Ct u0 c0 {1,T} {3,S} 3 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) entry( - index = 138, + index = 145, label = "carbonyl_intra", group = """ -1 *2 CO u0 {2,D} -2 *3 O2d u0 px c0 {1,D} +1 *2 CO u0 {2,D} +2 *3 O2d u0 c0 {1,D} """, kinetics = None, ) entry( - index = 139, + index = 146, label = "carbonyl_intra_H", group = """ -1 *2 CO u0 {2,D} {3,S} -2 *3 O2d u0 px c0 {1,D} -3 H u0 {1,S} +1 *2 CO u0 {2,D} {3,S} +2 *3 O2d u0 c0 {1,D} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 140, + index = 147, label = "carbonyl_intra_Nd", group = """ 1 *2 CO u0 {2,D} {3,S} -2 *3 O2d u0 px c0 {1,D} +2 *3 O2d u0 c0 {1,D} 3 [Cs,O,S] u0 {1,S} """, kinetics = None, ) entry( - index = 141, + index = 148, label = "carbonyl_intra_De", group = """ 1 *2 CO u0 {2,D} {3,S} -2 *3 O2d u0 px c0 {1,D} +2 *3 O2d u0 c0 {1,D} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( - index = 142, + index = 149, label = "thiyl_intra", group = """ -1 *2 CS u0 {2,D} -2 *3 S2d u0 px c0 {1,D} +1 *2 CS u0 {2,D} +2 *3 S2d u0 c0 {1,D} """, kinetics = None, ) entry( - index = 143, + index = 150, label = "thiyl_intra_H", group = """ -1 *2 CS u0 {2,D} {3,S} -2 *3 S2d u0 px c0 {1,D} -3 H u0 {1,S} +1 *2 CS u0 {2,D} {3,S} +2 *3 S2d u0 c0 {1,D} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 144, + index = 151, label = "thiyl_intra_Nd", group = """ 1 *2 CS u0 {2,D} {3,S} -2 *3 S2d u0 px c0 {1,D} +2 *3 S2d u0 c0 {1,D} 3 [Cs,O,S] u0 {1,S} """, kinetics = None, ) entry( - index = 145, + index = 152, label = "thiyl_intra_De", group = """ 1 *2 CS u0 {2,D} {3,S} -2 *3 S2d u0 px c0 {1,D} +2 *3 S2d u0 c0 {1,D} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( - index = 146, + index = 153, label = "radadd_intra_cs", group = """ @@ -2344,7 +2344,7 @@ ) entry( - index = 147, + index = 154, label = "radadd_intra_cs2H", group = """ @@ -2356,7 +2356,7 @@ ) entry( - index = 148, + index = 155, label = "radadd_intra_csHNd", group = """ @@ -2368,7 +2368,7 @@ ) entry( - index = 149, + index = 156, label = "radadd_intra_csHDe", group = """ @@ -2380,7 +2380,7 @@ ) entry( - index = 164, + index = 157, label = "radadd_intra_csHCd", group = """ @@ -2392,7 +2392,7 @@ ) entry( - index = 165, + index = 158, label = "radadd_intra_csHCt", group = """ @@ -2404,7 +2404,7 @@ ) entry( - index = 166, + index = 159, label = "radadd_intra_csNdNd", group = """ @@ -2416,7 +2416,7 @@ ) entry( - index = 167, + index = 160, label = "radadd_intra_csNdDe", group = """ @@ -2428,7 +2428,7 @@ ) entry( - index = 168, + index = 161, label = "radadd_intra_csNdCd", group = """ @@ -2440,7 +2440,7 @@ ) entry( - index = 169, + index = 162, label = "radadd_intra_csNdCt", group = """ @@ -2452,7 +2452,7 @@ ) entry( - index = 170, + index = 163, label = "radadd_intra_csDeDe", group = """ @@ -2464,7 +2464,7 @@ ) entry( - index = 153, + index = 164, label = "radadd_intra_O", group = """ @@ -2474,7 +2474,7 @@ ) entry( - index = 154, + index = 165, label = "radadd_intra_S", group = """ @@ -2484,7 +2484,7 @@ ) entry( - index = 155, + index = 166, label = "radadd_intra_Cb", group = """ @@ -2494,7 +2494,7 @@ ) entry( - index = 156, + index = 167, label = "radadd_intra_cdsingle", group = """ @@ -2505,7 +2505,7 @@ ) entry( - index = 157, + index = 168, label = "radadd_intra_cdsingleH", group = """ @@ -2516,7 +2516,7 @@ ) entry( - index = 158, + index = 169, label = "radadd_intra_cdsingleNd", group = """ @@ -2527,7 +2527,7 @@ ) entry( - index = 159, + index = 170, label = "radadd_intra_cdsingleDe", group = """ @@ -2538,7 +2538,7 @@ ) entry( - index = 160, + index = 171, label = "radadd_intra_cddouble", group = """ @@ -2549,7 +2549,7 @@ ) entry( - index = 161, + index = 172, label = "radadd_intra_CO", group = """ @@ -2560,7 +2560,7 @@ ) entry( - index = 162, + index = 173, label = "radadd_intra_Ct", group = """ @@ -2753,7 +2753,7 @@ label = "bond31", group = """ -1 *3 R!H u0 px c0 {2,[S,D]} +1 *3 R!H u0 c0 {2,[S,D]} 2 *1 R!H u1 {1,[S,D]} """, shortDesc = u"""""", From e686adc4bff675ac0a6ea79386a9fd06690ac218 Mon Sep 17 00:00:00 2001 From: Max Liu Date: Wed, 14 Mar 2018 00:25:21 -0400 Subject: [PATCH 070/203] Machine write Intra_R_Add_Exocyclic groups --- .../families/Intra_R_Add_Exocyclic/groups.py | 1355 ++++++++--------- 1 file changed, 676 insertions(+), 679 deletions(-) diff --git a/input/kinetics/families/Intra_R_Add_Exocyclic/groups.py b/input/kinetics/families/Intra_R_Add_Exocyclic/groups.py index fdd6bff279..4aeb920ba4 100644 --- a/input/kinetics/families/Intra_R_Add_Exocyclic/groups.py +++ b/input/kinetics/families/Intra_R_Add_Exocyclic/groups.py @@ -21,25 +21,25 @@ boundaryAtoms = ["*1", "*2"] entry( - index = 1, + index = 0, label = "Rn", group = "OR{R4, R5, R6, R7plus}", kinetics = None, ) entry( - index = 2, + index = 1, label = "multiplebond_intra", group = """ -1 *2 [Cd,Ct,CO,CS,N] u0 {2,[D,T]} -2 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {1,[D,T]} +1 *2 [Cd,Ct,CO,CS,N] u0 {2,[D,T]} +2 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {1,[D,T]} """, kinetics = None, ) entry( - index = 3, + index = 2, label = "radadd_intra", group = """ @@ -49,72 +49,72 @@ ) entry( - index = 4, + index = 3, label = "R4", group = """ 1 *1 R!H u1 {2,[S,D,T,B]} 2 *4 R!H ux {1,[S,D,T,B]} {3,S} 3 *2 [Cd,Ct,CO,CS,N] u0 {2,S} {4,[D,T]} -4 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {3,[D,T]} +4 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {3,[D,T]} """, kinetics = None, ) entry( - index = 5, + index = 4, label = "R4_S", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *2 [Cd,Ct,CO,CS] u0 {2,S} {4,[D,T]} -4 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {3,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *2 [Cd,Ct,CO,CS] u0 {2,S} {4,[D,T]} +4 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {3,[D,T]} """, kinetics = None, ) entry( - index = 6, + index = 5, label = "R4_S_D", group = """ 1 *1 R!H u1 {2,S} 2 *4 R!H u0 {1,S} {3,S} 3 *2 Cd u0 {2,S} {4,D} -4 *3 [Cd,Cdd] u0 px c0 {3,D} +4 *3 [Cd,Cdd] u0 c0 {3,D} """, kinetics = None, ) entry( - index = 7, + index = 6, label = "R4_S_T", group = """ 1 *1 R!H u1 {2,S} 2 *4 R!H u0 {1,S} {3,S} 3 *2 Ct u0 {2,S} {4,T} -4 *3 Ct u0 px c0 {3,T} +4 *3 Ct u0 c0 {3,T} """, kinetics = None, ) entry( - index = 8, + index = 7, label = "R4_S_CO", group = """ 1 *1 R!H u1 {2,S} 2 *4 R!H u0 {1,S} {3,S} 3 *2 CO u0 {2,S} {4,D} -4 *3 O2d u0 p2 c0 {3,D} +4 *3 O2d u0 p2 c0 {3,D} """, kinetics = None, ) entry( - index = 300, + index = 8, label = "R4_S_CS", group = """ @@ -131,10 +131,10 @@ label = "R4_D", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *2 [Cd,Ct,CO,CS] u0 {2,S} {4,[D,T]} -4 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {3,[D,T]} +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *2 [Cd,Ct,CO,CS] u0 {2,S} {4,[D,T]} +4 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {3,[D,T]} """, kinetics = None, ) @@ -147,7 +147,7 @@ 1 *1 Cd u1 {2,D} 2 *4 Cd u0 {1,D} {3,S} 3 *2 Cd u0 {2,S} {4,D} -4 *3 [Cd,Cdd] u0 px c0 {3,D} +4 *3 [Cd,Cdd] u0 c0 {3,D} """, kinetics = None, ) @@ -160,7 +160,7 @@ 1 *1 Cd u1 {2,D} 2 *4 Cd u0 {1,D} {3,S} 3 *2 Ct u0 {2,S} {4,T} -4 *3 Ct u0 px c0 {3,T} +4 *3 Ct u0 c0 {3,T} """, kinetics = None, ) @@ -170,16 +170,16 @@ label = "R4_D_CO", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *2 CO u0 {2,S} {4,D} +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *2 CO u0 {2,S} {4,D} 4 *3 O2d u0 p2 c0 {3,D} """, kinetics = None, ) entry( - index = 301, + index = 13, label = "R4_D_CS", group = """ @@ -192,59 +192,59 @@ ) entry( - index = 13, + index = 14, label = "R4_T", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *2 [Cd,Ct,CO,CS] u0 {2,S} {4,[D,T]} -4 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {3,[D,T]} +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *2 [Cd,Ct,CO,CS] u0 {2,S} {4,[D,T]} +4 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {3,[D,T]} """, kinetics = None, ) entry( - index = 14, + index = 15, label = "R4_T_D", group = """ 1 *1 Ct u1 {2,T} 2 *4 Ct u0 {1,T} {3,S} 3 *2 Cd u0 {2,S} {4,D} -4 *3 [Cd,Cdd] u0 px c0 {3,D} +4 *3 [Cd,Cdd] u0 c0 {3,D} """, kinetics = None, ) entry( - index = 15, + index = 16, label = "R4_T_T", group = """ 1 *1 Ct u1 {2,T} 2 *4 Ct u0 {1,T} {3,S} 3 *2 Ct u0 {2,S} {4,T} -4 *3 Ct u0 px c0 {3,T} +4 *3 Ct u0 c0 {3,T} """, kinetics = None, ) entry( - index = 16, + index = 17, label = "R4_T_CO", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *2 CO u0 {2,S} {4,D} +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *2 CO u0 {2,S} {4,D} 4 *3 O2d u0 p2 c0 {3,D} """, kinetics = None, ) entry( - index = 302, + index = 18, label = "R4_T_CS", group = """ @@ -257,35 +257,35 @@ ) entry( - index = 21, + index = 19, label = "R5", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} 3 *5 R!H ux {2,[S,D,T,B]} {4,S} 4 *2 [Cd,Ct,CO,CS,N] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {4,[D,T]} +5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {4,[D,T]} """, kinetics = None, ) entry( - index = 22, + index = 20, label = "R5_SS", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 [Cd,Ct,CO,CS,N] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {4,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 [Cd,Ct,CO,CS,N] u0 {3,S} {5,[D,T]} +5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {4,[D,T]} """, kinetics = None, ) entry( - index = 23, + index = 21, label = "R5_SS_D", group = """ @@ -293,13 +293,13 @@ 2 *4 R!H u0 {1,S} {3,S} 3 *5 R!H u0 {2,S} {4,S} 4 *2 Cd u0 {3,S} {5,D} -5 *3 [Cd,Cdd] u0 px c0 {4,D} +5 *3 [Cd,Cdd] u0 c0 {4,D} """, kinetics = None, ) entry( - index = 24, + index = 22, label = "R5_SS_T", group = """ @@ -307,13 +307,13 @@ 2 *4 R!H u0 {1,S} {3,S} 3 *5 R!H u0 {2,S} {4,S} 4 *2 Ct u0 {3,S} {5,T} -5 *3 Ct u0 px c0 {4,T} +5 *3 Ct u0 c0 {4,T} """, kinetics = None, ) entry( - index = 25, + index = 23, label = "R5_SS_CO", group = """ @@ -321,13 +321,13 @@ 2 *4 R!H u0 {1,S} {3,S} 3 *5 R!H u0 {2,S} {4,S} 4 *2 CO u0 {3,S} {5,D} -5 *3 O2d u0 p2 c0 {4,D} +5 *3 O2d u0 p2 c0 {4,D} """, kinetics = None, ) entry( - index = 303, + index = 24, label = "R5_SS_CS", group = """ @@ -341,29 +341,29 @@ ) entry( - index = 22, + index = 25, label = "R5_SM", group = """ -1 *1 R!H u1 {2,S} -2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[B,T,D]} -3 *5 [Cd,Ct,Cb] u0 {2,[B,T,D]} {4,S} -4 *2 [Cd,Ct,CO,CS,N] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {4,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[B,T,D]} +3 *5 [Cd,Ct,Cb] u0 {2,[B,T,D]} {4,S} +4 *2 [Cd,Ct,CO,CS,N] u0 {3,S} {5,[D,T]} +5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {4,[D,T]} """, kinetics = None, ) entry( - index = 23, + index = 26, label = "R5_SD", group = """ -1 *1 R!H u1 {2,S} -2 *4 Cd u0 {1,S} {3,D} -3 *5 Cd u0 {2,D} {4,S} -4 *2 [Cd,Ct,CO,CS,N] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {4,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 Cd u0 {1,S} {3,D} +3 *5 Cd u0 {2,D} {4,S} +4 *2 [Cd,Ct,CO,CS,N] u0 {3,S} {5,[D,T]} +5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {4,[D,T]} """, kinetics = None, ) @@ -377,7 +377,7 @@ 2 *4 Cd u0 {1,S} {3,D} 3 *5 Cd u0 {2,D} {4,S} 4 *2 Cd u0 {3,S} {5,D} -5 *3 [Cd,Cdd] u0 px c0 {4,D} +5 *3 [Cd,Cdd] u0 c0 {4,D} """, kinetics = None, ) @@ -391,7 +391,7 @@ 2 *4 Cd u0 {1,S} {3,D} 3 *5 Cd u0 {2,D} {4,S} 4 *2 Ct u0 {3,S} {5,T} -5 *3 Ct u0 px c0 {4,T} +5 *3 Ct u0 c0 {4,T} """, kinetics = None, ) @@ -405,13 +405,13 @@ 2 *4 Cd u0 {1,S} {3,D} 3 *5 Cd u0 {2,D} {4,S} 4 *2 CO u0 {3,S} {5,D} -5 *3 O2d u0 p2 c0 {4,D} +5 *3 O2d u0 p2 c0 {4,D} """, kinetics = None, ) entry( - index = 304, + index = 30, label = "R5_SD_CS", group = """ @@ -425,69 +425,69 @@ ) entry( - index = 30, - label = "R5_DS", + index = 31, + label = "R5_ST", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 [Cd,Ct,CO,CS,N] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {4,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 Ct u0 {1,S} {3,T} +3 *5 Ct u0 {2,T} {4,S} +4 *2 [Cd,Ct,CO,CS,N] u0 {3,S} {5,[D,T]} +5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {4,[D,T]} """, kinetics = None, ) entry( - index = 31, - label = "R5_DS_D", + index = 32, + label = "R5_ST_D", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *5 R!H u0 {2,S} {4,S} +1 *1 R!H u1 {2,S} +2 *4 Ct u0 {1,S} {3,T} +3 *5 Ct u0 {2,T} {4,S} 4 *2 Cd u0 {3,S} {5,D} -5 *3 [Cd,Cdd] u0 px c0 {4,D} +5 *3 [Cd,Cdd] u0 c0 {4,D} """, kinetics = None, ) entry( - index = 32, - label = "R5_DS_T", + index = 33, + label = "R5_ST_T", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *5 R!H u0 {2,S} {4,S} +1 *1 R!H u1 {2,S} +2 *4 Ct u0 {1,S} {3,T} +3 *5 Ct u0 {2,T} {4,S} 4 *2 Ct u0 {3,S} {5,T} -5 *3 Ct u0 px c0 {4,T} +5 *3 Ct u0 c0 {4,T} """, kinetics = None, ) entry( - index = 33, - label = "R5_DS_CO", + index = 34, + label = "R5_ST_CO", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *5 R!H u0 {2,S} {4,S} +1 *1 R!H u1 {2,S} +2 *4 Ct u0 {1,S} {3,T} +3 *5 Ct u0 {2,T} {4,S} 4 *2 CO u0 {3,S} {5,D} -5 *3 O2d u0 p2 c0 {4,D} +5 *3 O2d u0 p2 c0 {4,D} """, kinetics = None, ) entry( - index = 305, - label = "R5_DS_CS", + index = 35, + label = "R5_ST_CS", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *5 R!H u0 {2,S} {4,S} +1 *1 R!H u1 {2,S} +2 *4 Ct u0 {1,S} {3,T} +3 *5 Ct u0 {2,T} {4,S} 4 *2 CS u0 {3,S} {5,D} 5 *3 S2d u0 p2 c0 {4,D} """, @@ -495,106 +495,105 @@ ) entry( - index = 34, - label = "R5_ST", + index = 36, + label = "R5_MS", group = """ -1 *1 R!H u1 {2,S} -2 *4 Ct u0 {1,S} {3,T} -3 *5 Ct u0 {2,T} {4,S} -4 *2 [Cd,Ct,CO,CS,N] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {4,[D,T]} +1 *1 [Cd,Ct,Cb] u1 {2,[B,T,D]} +2 *4 [Cd,Ct,Cb] u0 {1,[B,T,D]} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 [Cd,Ct,CO,CS,N] u0 {3,S} {5,[D,T]} +5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {4,[D,T]} """, kinetics = None, ) entry( - index = 35, - label = "R5_ST_D", + index = 37, + label = "R5_DS", group = """ -1 *1 R!H u1 {2,S} -2 *4 Ct u0 {1,S} {3,T} -3 *5 Ct u0 {2,T} {4,S} -4 *2 Cd u0 {3,S} {5,D} -5 *3 [Cd,Cdd] u0 px c0 {4,D} +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 [Cd,Ct,CO,CS,N] u0 {3,S} {5,[D,T]} +5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {4,[D,T]} """, kinetics = None, ) entry( - index = 36, - label = "R5_ST_T", + index = 38, + label = "R5_DS_D", group = """ -1 *1 R!H u1 {2,S} -2 *4 Ct u0 {1,S} {3,T} -3 *5 Ct u0 {2,T} {4,S} -4 *2 Ct u0 {3,S} {5,T} -5 *3 Ct u0 px c0 {4,T} +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 Cd u0 {3,S} {5,D} +5 *3 [Cd,Cdd] u0 c0 {4,D} """, kinetics = None, ) entry( - index = 37, - label = "R5_ST_CO", + index = 39, + label = "R5_DS_T", group = """ -1 *1 R!H u1 {2,S} -2 *4 Ct u0 {1,S} {3,T} -3 *5 Ct u0 {2,T} {4,S} -4 *2 CO u0 {3,S} {5,D} -5 *3 O2d u0 p2 c0 {4,D} +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 Ct u0 {3,S} {5,T} +5 *3 Ct u0 c0 {4,T} """, kinetics = None, ) entry( - index = 306, - label = "R5_ST_CS", + index = 40, + label = "R5_DS_CO", group = """ -1 *1 R!H u1 {2,S} -2 *4 Ct u0 {1,S} {3,T} -3 *5 Ct u0 {2,T} {4,S} -4 *2 CS u0 {3,S} {5,D} -5 *3 S2d u0 p2 c0 {4,D} +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 CO u0 {3,S} {5,D} +5 *3 O2d u0 p2 c0 {4,D} """, kinetics = None, ) - entry( - index = 31, - label = "R5_MS", + index = 41, + label = "R5_DS_CS", group = """ -1 *1 [Cd,Ct,Cb] u1 {2,[B,T,D]} -2 *4 [Cd,Ct,Cb] u0 {1,[B,T,D]} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 [Cd,Ct,CO,CS,N] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {4,[D,T]} +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 CS u0 {3,S} {5,D} +5 *3 S2d u0 p2 c0 {4,D} """, kinetics = None, ) entry( - index = 38, + index = 42, label = "R5_TS", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 [Cd,Ct,CO,CS,N] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {4,[D,T]} +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 [Cd,Ct,CO,CS,N] u0 {3,S} {5,[D,T]} +5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {4,[D,T]} """, kinetics = None, ) entry( - index = 39, + index = 43, label = "R5_TS_D", group = """ @@ -602,13 +601,13 @@ 2 *4 Ct u0 {1,T} {3,S} 3 *5 R!H u0 {2,S} {4,S} 4 *2 Cd u0 {3,S} {5,D} -5 *3 [Cd,Cdd] u0 px c0 {4,D} +5 *3 [Cd,Cdd] u0 c0 {4,D} """, kinetics = None, ) entry( - index = 40, + index = 44, label = "R5_TS_T", group = """ @@ -616,13 +615,13 @@ 2 *4 Ct u0 {1,T} {3,S} 3 *5 R!H u0 {2,S} {4,S} 4 *2 Ct u0 {3,S} {5,T} -5 *3 Ct u0 px c0 {4,T} +5 *3 Ct u0 c0 {4,T} """, kinetics = None, ) entry( - index = 41, + index = 45, label = "R5_TS_CO", group = """ @@ -630,13 +629,13 @@ 2 *4 Ct u0 {1,T} {3,S} 3 *5 R!H u0 {2,S} {4,S} 4 *2 CO u0 {3,S} {5,D} -5 *3 O2d u0 p2 c0 {4,D} +5 *3 O2d u0 p2 c0 {4,D} """, kinetics = None, ) entry( - index = 307, + index = 46, label = "R5_TS_CS", group = """ @@ -650,81 +649,81 @@ ) entry( - index = 40, + index = 47, label = "R5_MM", group = """ -1 *1 Cd u1 {2,[B,D]} -2 *4 [Cdd,Cbf] u0 {1,[B,D]} {3,[B,D]} -3 *5 [Cb,Cd] u0 {2,[B,D]} {4,S} -4 *2 [Cd,Ct,CO,CS,N] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {4,[D,T]} +1 *1 Cd u1 {2,[B,D]} +2 *4 [Cdd,Cbf] u0 {1,[B,D]} {3,[B,D]} +3 *5 [Cb,Cd] u0 {2,[B,D]} {4,S} +4 *2 [Cd,Ct,CO,CS,N] u0 {3,S} {5,[D,T]} +5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {4,[D,T]} """, kinetics = None, ) entry( - index = 41, + index = 48, label = "R6", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *5 R!H ux {3,[S,D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,CS,N] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {5,[D,T]} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *5 R!H ux {3,[S,D,T,B]} {5,S} +5 *2 [Cd,Ct,CO,CS,N] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {5,[D,T]} """, kinetics = None, ) entry( - index = 51, + index = 49, label = "R6_RSR", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,S} -3 *6 R!H u0 {2,S} {4,[S,D,T,B]} -4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,CS,N] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {5,[D,T]} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H u0 {1,[S,D,T,B]} {3,S} +3 *6 R!H u0 {2,S} {4,[S,D,T,B]} +4 *5 R!H u0 {3,[S,D,T,B]} {5,S} +5 *2 [Cd,Ct,CO,CS,N] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {5,[D,T]} """, kinetics = None, ) entry( - index = 52, + index = 50, label = "R6_SSR", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,[S,D,T,B]} -4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {5,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 R!H u0 {2,S} {4,[S,D,T,B]} +4 *5 R!H u0 {3,[S,D,T,B]} {5,S} +5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {5,[D,T]} """, kinetics = None, ) entry( - index = 53, + index = 51, label = "R6_SSS", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {5,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {5,[D,T]} """, kinetics = None, ) entry( - index = 54, + index = 52, label = "R6_SSS_D", group = """ @@ -733,13 +732,13 @@ 3 *6 R!H u0 {2,S} {4,S} 4 *5 R!H u0 {3,S} {5,S} 5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Cdd] u0 px c0 {5,D} +6 *3 [Cd,Cdd] u0 c0 {5,D} """, kinetics = None, ) entry( - index = 55, + index = 53, label = "R6_SSS_T", group = """ @@ -748,13 +747,13 @@ 3 *6 R!H u0 {2,S} {4,S} 4 *5 R!H u0 {3,S} {5,S} 5 *2 Ct u0 {4,S} {6,T} -6 *3 Ct u0 px c0 {5,T} +6 *3 Ct u0 c0 {5,T} """, kinetics = None, ) entry( - index = 56, + index = 54, label = "R6_SSS_CO", group = """ @@ -763,13 +762,13 @@ 3 *6 R!H u0 {2,S} {4,S} 4 *5 R!H u0 {3,S} {5,S} 5 *2 CO u0 {4,S} {6,D} -6 *3 O2d u0 p2 c0 {5,D} +6 *3 O2d u0 p2 c0 {5,D} """, kinetics = None, ) entry( - index = 308, + index = 55, label = "R6_SSS_CS", group = """ @@ -784,22 +783,22 @@ ) entry( - index = 57, + index = 56, label = "R6_SSM", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {5,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {5,[D,T]} """, kinetics = None, ) entry( - index = 58, + index = 57, label = "R6_SSM_D", group = """ @@ -808,13 +807,13 @@ 3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} 4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} 5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Cdd] u0 px c0 {5,D} +6 *3 [Cd,Cdd] u0 c0 {5,D} """, kinetics = None, ) entry( - index = 59, + index = 58, label = "R6_SSM_T", group = """ @@ -823,13 +822,13 @@ 3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} 4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} 5 *2 Ct u0 {4,S} {6,T} -6 *3 Ct u0 px c0 {5,T} +6 *3 Ct u0 c0 {5,T} """, kinetics = None, ) entry( - index = 60, + index = 59, label = "R6_SSM_CO", group = """ @@ -844,7 +843,7 @@ ) entry( - index = 309, + index = 60, label = "R6_SSM_CS", group = """ @@ -859,52 +858,52 @@ ) entry( - index = 52, + index = 61, label = "R6_MSR", group = """ -1 *1 [Cd,Ct,Cb] u1 {2,[D,T,B]} -2 *4 [Cd,Ct,Cb] u0 {1,[D,T,B]} {3,S} -3 *6 R!H u0 {2,S} {4,[S,D,T,B]} -4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,CS,N] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {5,[D,T]} +1 *1 [Cd,Ct,Cb] u1 {2,[D,T,B]} +2 *4 [Cd,Ct,Cb] u0 {1,[D,T,B]} {3,S} +3 *6 R!H u0 {2,S} {4,[S,D,T,B]} +4 *5 R!H u0 {3,[S,D,T,B]} {5,S} +5 *2 [Cd,Ct,CO,CS,N] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {5,[D,T]} """, kinetics = None, ) entry( - index = 53, + index = 62, label = "R6_DSR", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,[S,D,T,B]} -4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {5,[D,T]} +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 R!H u0 {2,S} {4,[S,D,T,B]} +4 *5 R!H u0 {3,[S,D,T,B]} {5,S} +5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {5,[D,T]} """, kinetics = None, ) entry( - index = 62, + index = 63, label = "R6_DSS", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {5,[D,T]} +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {5,[D,T]} """, kinetics = None, ) entry( - index = 63, + index = 64, label = "R6_DSS_D", group = """ @@ -913,13 +912,13 @@ 3 *6 R!H u0 {2,S} {4,S} 4 *5 R!H u0 {3,S} {5,S} 5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Cdd] u0 px c0 {5,D} +6 *3 [Cd,Cdd] u0 c0 {5,D} """, kinetics = None, ) entry( - index = 64, + index = 65, label = "R6_DSS_T", group = """ @@ -928,13 +927,13 @@ 3 *6 R!H u0 {2,S} {4,S} 4 *5 R!H u0 {3,S} {5,S} 5 *2 Ct u0 {4,S} {6,T} -6 *3 Ct u0 px c0 {5,T} +6 *3 Ct u0 c0 {5,T} """, kinetics = None, ) entry( - index = 65, + index = 66, label = "R6_DSS_CO", group = """ @@ -943,13 +942,13 @@ 3 *6 R!H u0 {2,S} {4,S} 4 *5 R!H u0 {3,S} {5,S} 5 *2 CO u0 {4,S} {6,D} -6 *3 O2d u0 p2 c0 {5,D} +6 *3 O2d u0 p2 c0 {5,D} """, kinetics = None, ) entry( - index = 310, + index = 67, label = "R6_DSS_CS", group = """ @@ -964,22 +963,22 @@ ) entry( - index = 66, + index = 68, label = "R6_DSM", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {5,[D,T]} +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {5,[D,T]} """, kinetics = None, ) entry( - index = 67, + index = 69, label = "R6_DSM_D", group = """ @@ -988,13 +987,13 @@ 3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} 4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} 5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Cdd] u0 px c0 {5,D} +6 *3 [Cd,Cdd] u0 c0 {5,D} """, kinetics = None, ) entry( - index = 68, + index = 70, label = "R6_DSM_T", group = """ @@ -1003,13 +1002,13 @@ 3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} 4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} 5 *2 Ct u0 {4,S} {6,T} -6 *3 Ct u0 px c0 {5,T} +6 *3 Ct u0 c0 {5,T} """, kinetics = None, ) entry( - index = 69, + index = 71, label = "R6_DSM_CO", group = """ @@ -1024,7 +1023,7 @@ ) entry( - index = 500, + index = 72, label = "R6_DSM_CS", group = """ @@ -1039,37 +1038,37 @@ ) entry( - index = 70, + index = 73, label = "R6_TSR", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,[S,D,T,B]} -4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {5,[D,T]} +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 R!H u0 {2,S} {4,[S,D,T,B]} +4 *5 R!H u0 {3,[S,D,T,B]} {5,S} +5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {5,[D,T]} """, kinetics = None, ) entry( - index = 71, + index = 74, label = "R6_TSS", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {5,[D,T]} +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {5,[D,T]} """, kinetics = None, ) entry( - index = 72, + index = 75, label = "R6_TSS_D", group = """ @@ -1078,13 +1077,13 @@ 3 *6 R!H u0 {2,S} {4,S} 4 *5 R!H u0 {3,S} {5,S} 5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Cdd] u0 px c0 {5,D} +6 *3 [Cd,Cdd] u0 c0 {5,D} """, kinetics = None, ) entry( - index = 73, + index = 76, label = "R6_TSS_T", group = """ @@ -1093,13 +1092,13 @@ 3 *6 R!H u0 {2,S} {4,S} 4 *5 R!H u0 {3,S} {5,S} 5 *2 Ct u0 {4,S} {6,T} -6 *3 Ct u0 px c0 {5,T} +6 *3 Ct u0 c0 {5,T} """, kinetics = None, ) entry( - index = 74, + index = 77, label = "R6_TSS_CO", group = """ @@ -1108,13 +1107,13 @@ 3 *6 R!H u0 {2,S} {4,S} 4 *5 R!H u0 {3,S} {5,S} 5 *2 CO u0 {4,S} {6,D} -6 *3 O2d u0 p2 c0 {5,D} +6 *3 O2d u0 p2 c0 {5,D} """, kinetics = None, ) entry( - index = 311, + index = 78, label = "R6_TSS_CS", group = """ @@ -1129,22 +1128,22 @@ ) entry( - index = 75, + index = 79, label = "R6_TSM", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {5,[D,T]} +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {5,[D,T]} """, kinetics = None, ) entry( - index = 76, + index = 80, label = "R6_TSM_D", group = """ @@ -1153,13 +1152,13 @@ 3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} 4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} 5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Cdd] u0 px c0 {5,D} +6 *3 [Cd,Cdd] u0 c0 {5,D} """, kinetics = None, ) entry( - index = 77, + index = 81, label = "R6_TSM_T", group = """ @@ -1168,13 +1167,13 @@ 3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} 4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} 5 *2 Ct u0 {4,S} {6,T} -6 *3 Ct u0 px c0 {5,T} +6 *3 Ct u0 c0 {5,T} """, kinetics = None, ) entry( - index = 78, + index = 82, label = "R6_TSM_CO", group = """ @@ -1189,7 +1188,7 @@ ) entry( - index = 312, + index = 83, label = "R6_TSM_CS", group = """ @@ -1204,22 +1203,22 @@ ) entry( - index = 88, + index = 84, label = "R6_SMS", group = """ -1 *1 R!H u1 {2,S} -2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} -3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 [Cd,Ct,CO,CS,N] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {5,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} +3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 [Cd,Ct,CO,CS,N] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {5,[D,T]} """, kinetics = None, ) entry( - index = 89, + index = 85, label = "R6_SMS_D", group = """ @@ -1228,13 +1227,13 @@ 3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} 4 *5 R!H u0 {3,S} {5,S} 5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Cdd] u0 px c0 {5,D} +6 *3 [Cd,Cdd] u0 c0 {5,D} """, kinetics = None, ) entry( - index = 90, + index = 86, label = "R6_SMS_T", group = """ @@ -1243,13 +1242,13 @@ 3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} 4 *5 R!H u0 {3,S} {5,S} 5 *2 Ct u0 {4,S} {6,T} -6 *3 Ct u0 px c0 {5,T} +6 *3 Ct u0 c0 {5,T} """, kinetics = None, ) entry( - index = 91, + index = 87, label = "R6_SMS_CO", group = """ @@ -1264,7 +1263,7 @@ ) entry( - index = 313, + index = 88, label = "R6_SMS_CS", group = """ @@ -1279,93 +1278,93 @@ ) entry( - index = 75, + index = 89, label = "R6_SMM", group = """ -1 *1 R!H u1 {2,S} -2 *4 [Cd,Cb] u0 {1,S} {3,[D,B]} -3 *6 [Cdd,Cbf] u0 {2,[D,B]} {4,[D,B]} -4 *5 [Cd,Cb] u0 {3,[D,B]} {5,S} -5 *2 [Cd,Ct,CO,CS,N] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {5,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 [Cd,Cb] u0 {1,S} {3,[D,B]} +3 *6 [Cdd,Cbf] u0 {2,[D,B]} {4,[D,B]} +4 *5 [Cd,Cb] u0 {3,[D,B]} {5,S} +5 *2 [Cd,Ct,CO,CS,N] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {5,[D,T]} """, kinetics = None, ) entry( - index = 76, + index = 90, label = "R7plus", group = "OR{R7, R8, R9}", kinetics = None, ) entry( - index = 100, + index = 91, label = "R7", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} -5 *5 R!H ux {4,[S,D,T,B]} {6,S} -6 *2 [Cd,Ct,CO,CS,N] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {6,[D,T]} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *5 R!H ux {4,[S,D,T,B]} {6,S} +6 *2 [Cd,Ct,CO,CS,N] u0 {5,S} {7,[D,T]} +7 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {6,[D,T]} """, kinetics = None, ) entry( - index = 101, + index = 92, label = "R7_RSSR", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,[S,D,T,B]} -5 *5 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 [Cd,Ct,CO,CS,N] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {6,[D,T]} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H u0 {1,[S,D,T,B]} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,[S,D,T,B]} +5 *5 R!H u0 {4,[S,D,T,B]} {6,S} +6 *2 [Cd,Ct,CO,CS,N] u0 {5,S} {7,[D,T]} +7 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {6,[D,T]} """, kinetics = None, ) entry( - index = 102, + index = 93, label = "R7_SSSR", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,[S,D,T,B]} -5 *5 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 [Cd,Ct,CO,CS] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {6,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,[S,D,T,B]} +5 *5 R!H u0 {4,[S,D,T,B]} {6,S} +6 *2 [Cd,Ct,CO,CS] u0 {5,S} {7,[D,T]} +7 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {6,[D,T]} """, kinetics = None, ) entry( - index = 103, + index = 94, label = "R7_SSSS", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [Cd,Ct,CO,CS] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {6,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 [Cd,Ct,CO,CS] u0 {5,S} {7,[D,T]} +7 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {6,[D,T]} """, kinetics = None, ) entry( - index = 104, + index = 95, label = "R7_SSSS_D", group = """ @@ -1375,13 +1374,13 @@ 4 *7 R!H u0 {3,S} {5,S} 5 *5 R!H u0 {4,S} {6,S} 6 *2 Cd u0 {5,S} {7,D} -7 *3 [Cd,Cdd] u0 px c0 {6,D} +7 *3 [Cd,Cdd] u0 c0 {6,D} """, kinetics = None, ) entry( - index = 105, + index = 96, label = "R7_SSSS_T", group = """ @@ -1391,13 +1390,13 @@ 4 *7 R!H u0 {3,S} {5,S} 5 *5 R!H u0 {4,S} {6,S} 6 *2 Ct u0 {5,S} {7,T} -7 *3 Ct u0 px c0 {6,T} +7 *3 Ct u0 c0 {6,T} """, kinetics = None, ) entry( - index = 106, + index = 97, label = "R7_SSSS_CO", group = """ @@ -1407,13 +1406,13 @@ 4 *7 R!H u0 {3,S} {5,S} 5 *5 R!H u0 {4,S} {6,S} 6 *2 CO u0 {5,S} {7,D} -7 *3 O2d u0 p2 c0 {6,D} +7 *3 O2d u0 p2 c0 {6,D} """, kinetics = None, ) entry( - index = 314, + index = 98, label = "R7_SSSS_CS", group = """ @@ -1429,23 +1428,23 @@ ) entry( - index = 107, + index = 99, label = "R7_SSSM", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} -5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 [Cd,Ct,CO,CS] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {6,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} +5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} +6 *2 [Cd,Ct,CO,CS] u0 {5,S} {7,[D,T]} +7 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {6,[D,T]} """, kinetics = None, ) entry( - index = 108, + index = 100, label = "R7_SSSM_D", group = """ @@ -1455,13 +1454,13 @@ 4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} 5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} 6 *2 Cd u0 {5,S} {7,D} -7 *3 [Cd,Cdd] u0 px c0 {6,D} +7 *3 [Cd,Cdd] u0 c0 {6,D} """, kinetics = None, ) entry( - index = 109, + index = 101, label = "R7_SSSM_T", group = """ @@ -1471,13 +1470,13 @@ 4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} 5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} 6 *2 Ct u0 {5,S} {7,T} -7 *3 Ct u0 px c0 {6,T} +7 *3 Ct u0 c0 {6,T} """, kinetics = None, ) entry( - index = 110, + index = 102, label = "R7_SSSM_CO", group = """ @@ -1493,7 +1492,7 @@ ) entry( - index = 315, + index = 103, label = "R7_SSSM_CS", group = """ @@ -1509,55 +1508,55 @@ ) entry( - index = 88, + index = 104, label = "R7_MSSR", group = """ -1 *1 [Cd,Ct,Cb] u1 {2,[D,B,T]} -2 *4 [Cd,Ct,Cb] u0 {1,[D,B,T]} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,[S,D,T,B]} -5 *5 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 [Cd,Ct,CO,CS,N] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {6,[D,T]} +1 *1 [Cd,Ct,Cb] u1 {2,[D,B,T]} +2 *4 [Cd,Ct,Cb] u0 {1,[D,B,T]} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,[S,D,T,B]} +5 *5 R!H u0 {4,[S,D,T,B]} {6,S} +6 *2 [Cd,Ct,CO,CS,N] u0 {5,S} {7,[D,T]} +7 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {6,[D,T]} """, kinetics = None, ) entry( - index = 89, + index = 105, label = "R7_DSSR", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,[S,D,T,B]} -5 *5 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 [Cd,Ct,CO,CS] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {6,[D,T]} +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,[S,D,T,B]} +5 *5 R!H u0 {4,[S,D,T,B]} {6,S} +6 *2 [Cd,Ct,CO,CS] u0 {5,S} {7,[D,T]} +7 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {6,[D,T]} """, kinetics = None, ) entry( - index = 112, + index = 106, label = "R7_DSSS", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [Cd,Ct,CO,CS] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {6,[D,T]} +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 [Cd,Ct,CO,CS] u0 {5,S} {7,[D,T]} +7 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {6,[D,T]} """, kinetics = None, ) entry( - index = 113, + index = 107, label = "R7_DSSS_D", group = """ @@ -1567,13 +1566,13 @@ 4 *7 R!H u0 {3,S} {5,S} 5 *5 R!H u0 {4,S} {6,S} 6 *2 Cd u0 {5,S} {7,D} -7 *3 [Cd,Cdd] u0 px c0 {6,D} +7 *3 [Cd,Cdd] u0 c0 {6,D} """, kinetics = None, ) entry( - index = 114, + index = 108, label = "R7_DSSS_T", group = """ @@ -1583,13 +1582,13 @@ 4 *7 R!H u0 {3,S} {5,S} 5 *5 R!H u0 {4,S} {6,S} 6 *2 Ct u0 {5,S} {7,T} -7 *3 Ct u0 px c0 {6,T} +7 *3 Ct u0 c0 {6,T} """, kinetics = None, ) entry( - index = 115, + index = 109, label = "R7_DSSS_CO", group = """ @@ -1599,13 +1598,13 @@ 4 *7 R!H u0 {3,S} {5,S} 5 *5 R!H u0 {4,S} {6,S} 6 *2 CO u0 {5,S} {7,D} -7 *3 O2d u0 p2 c0 {6,D} +7 *3 O2d u0 p2 c0 {6,D} """, kinetics = None, ) entry( - index = 316, + index = 110, label = "R7_DSSS_CS", group = """ @@ -1621,23 +1620,23 @@ ) entry( - index = 116, + index = 111, label = "R7_DSSM", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} -5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 [Cd,Ct,CO,CS] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {6,[D,T]} +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} +5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} +6 *2 [Cd,Ct,CO,CS] u0 {5,S} {7,[D,T]} +7 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {6,[D,T]} """, kinetics = None, ) entry( - index = 117, + index = 112, label = "R7_DSSM_D", group = """ @@ -1647,13 +1646,13 @@ 4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} 5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} 6 *2 Cd u0 {5,S} {7,D} -7 *3 [Cd,Cdd] u0 px c0 {6,D} +7 *3 [Cd,Cdd] u0 c0 {6,D} """, kinetics = None, ) entry( - index = 118, + index = 113, label = "R7_DSSM_T", group = """ @@ -1663,13 +1662,13 @@ 4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} 5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} 6 *2 Ct u0 {5,S} {7,T} -7 *3 Ct u0 px c0 {6,T} +7 *3 Ct u0 c0 {6,T} """, kinetics = None, ) entry( - index = 119, + index = 114, label = "R7_DSSM_CO", group = """ @@ -1685,7 +1684,7 @@ ) entry( - index = 317, + index = 115, label = "R7_DSSM_CS", group = """ @@ -1701,39 +1700,39 @@ ) entry( - index = 120, + index = 116, label = "R7_TSSR", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,[S,D,T,B]} -5 *5 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 [Cd,Ct,CO,CS] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {6,[D,T]} +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,[S,D,T,B]} +5 *5 R!H u0 {4,[S,D,T,B]} {6,S} +6 *2 [Cd,Ct,CO,CS] u0 {5,S} {7,[D,T]} +7 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {6,[D,T]} """, kinetics = None, ) entry( - index = 121, + index = 117, label = "R7_TSSS", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [Cd,Ct,CO,CS] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {6,[D,T]} +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 [Cd,Ct,CO,CS] u0 {5,S} {7,[D,T]} +7 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {6,[D,T]} """, kinetics = None, ) entry( - index = 122, + index = 118, label = "R7_TSSS_D", group = """ @@ -1743,13 +1742,13 @@ 4 *7 R!H u0 {3,S} {5,S} 5 *5 R!H u0 {4,S} {6,S} 6 *2 Cd u0 {5,S} {7,D} -7 *3 [Cd,Cdd] u0 px c0 {6,D} +7 *3 [Cd,Cdd] u0 c0 {6,D} """, kinetics = None, ) entry( - index = 123, + index = 119, label = "R7_TSSS_T", group = """ @@ -1759,13 +1758,13 @@ 4 *7 R!H u0 {3,S} {5,S} 5 *5 R!H u0 {4,S} {6,S} 6 *2 Ct u0 {5,S} {7,T} -7 *3 Ct u0 px c0 {6,T} +7 *3 Ct u0 c0 {6,T} """, kinetics = None, ) entry( - index = 124, + index = 120, label = "R7_TSSS_CO", group = """ @@ -1775,13 +1774,13 @@ 4 *7 R!H u0 {3,S} {5,S} 5 *5 R!H u0 {4,S} {6,S} 6 *2 CO u0 {5,S} {7,D} -7 *3 O2d u0 p2 c0 {6,D} +7 *3 O2d u0 p2 c0 {6,D} """, kinetics = None, ) entry( - index = 318, + index = 121, label = "R7_TSSS_CS", group = """ @@ -1797,23 +1796,23 @@ ) entry( - index = 125, + index = 122, label = "R7_TSSM", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} -5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 [Cd,Ct,CO,CS] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {6,[D,T]} +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} +5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} +6 *2 [Cd,Ct,CO,CS] u0 {5,S} {7,[D,T]} +7 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {6,[D,T]} """, kinetics = None, ) entry( - index = 126, + index = 123, label = "R7_TSSM_D", group = """ @@ -1823,13 +1822,13 @@ 4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} 5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} 6 *2 Cd u0 {5,S} {7,D} -7 *3 [Cd,Cdd] u0 px c0 {6,D} +7 *3 [Cd,Cdd] u0 c0 {6,D} """, kinetics = None, ) entry( - index = 127, + index = 124, label = "R7_TSSM_T", group = """ @@ -1839,13 +1838,13 @@ 4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} 5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} 6 *2 Ct u0 {5,S} {7,T} -7 *3 Ct u0 px c0 {6,T} +7 *3 Ct u0 c0 {6,T} """, kinetics = None, ) entry( - index = 128, + index = 125, label = "R7_TSSM_CO", group = """ @@ -1861,7 +1860,7 @@ ) entry( - index = 319, + index = 126, label = "R7_TSSM_CS", group = """ @@ -1877,39 +1876,39 @@ ) entry( - index = 138, + index = 127, label = "R7_RSMS", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [Cd,Ct,CO,CS,N] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {6,[D,T]} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H u0 {1,[S,D,T,B]} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 [Cd,Ct,CO,CS,N] u0 {5,S} {7,[D,T]} +7 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {6,[D,T]} """, kinetics = None, ) entry( - index = 139, + index = 128, label = "R7_SSMS", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [Cd,Ct,CO,CS] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {6,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 [Cd,Ct,CO,CS] u0 {5,S} {7,[D,T]} +7 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {6,[D,T]} """, kinetics = None, ) entry( - index = 140, + index = 129, label = "R7_SSMS_D", group = """ @@ -1919,13 +1918,13 @@ 4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} 5 *5 R!H u0 {4,S} {6,S} 6 *2 Cd u0 {5,S} {7,D} -7 *3 [Cd,Cdd] u0 px c0 {6,D} +7 *3 [Cd,Cdd] u0 c0 {6,D} """, kinetics = None, ) entry( - index = 141, + index = 130, label = "R7_SSMS_T", group = """ @@ -1935,13 +1934,13 @@ 4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} 5 *5 R!H u0 {4,S} {6,S} 6 *2 Ct u0 {5,S} {7,T} -7 *3 Ct u0 px c0 {6,T} +7 *3 Ct u0 c0 {6,T} """, kinetics = None, ) entry( - index = 142, + index = 131, label = "R7_SSMS_CO", group = """ @@ -1957,7 +1956,7 @@ ) entry( - index = 320, + index = 132, label = "R7_SSMS_CS", group = """ @@ -1973,39 +1972,39 @@ ) entry( - index = 112, + index = 133, label = "R7_MSMS", group = """ -1 *1 [Cd,Ct,Cb] u1 {2,[B,T,D]} -2 *4 [Cd,Ct,Cb] u0 {1,[B,T,D]} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [Cd,Ct,CO,CS,N] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {6,[D,T]} +1 *1 [Cd,Ct,Cb] u1 {2,[B,T,D]} +2 *4 [Cd,Ct,Cb] u0 {1,[B,T,D]} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 [Cd,Ct,CO,CS,N] u0 {5,S} {7,[D,T]} +7 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {6,[D,T]} """, kinetics = None, ) entry( - index = 113, + index = 134, label = "R7_DSMS", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [Cd,Ct,CO,CS] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {6,[D,T]} +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 [Cd,Ct,CO,CS] u0 {5,S} {7,[D,T]} +7 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {6,[D,T]} """, kinetics = None, ) entry( - index = 144, + index = 135, label = "R7_DSMS_D", group = """ @@ -2015,13 +2014,13 @@ 4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} 5 *5 R!H u0 {4,S} {6,S} 6 *2 Cd u0 {5,S} {7,D} -7 *3 [Cd,Cdd] u0 px c0 {6,D} +7 *3 [Cd,Cdd] u0 c0 {6,D} """, kinetics = None, ) entry( - index = 145, + index = 136, label = "R7_DSMS_T", group = """ @@ -2031,13 +2030,13 @@ 4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} 5 *5 R!H u0 {4,S} {6,S} 6 *2 Ct u0 {5,S} {7,T} -7 *3 Ct u0 px c0 {6,T} +7 *3 Ct u0 c0 {6,T} """, kinetics = None, ) entry( - index = 146, + index = 137, label = "R7_DSMS_CO", group = """ @@ -2053,7 +2052,7 @@ ) entry( - index = 321, + index = 138, label = "R7_DSMS_CS", group = """ @@ -2069,23 +2068,23 @@ ) entry( - index = 147, + index = 139, label = "R7_TSMS", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [Cd,Ct,CO,CS] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {6,[D,T]} +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 [Cd,Ct,CO,CS] u0 {5,S} {7,[D,T]} +7 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {6,[D,T]} """, kinetics = None, ) entry( - index = 148, + index = 140, label = "R7_TSMS_D", group = """ @@ -2095,13 +2094,13 @@ 4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} 5 *5 R!H u0 {4,S} {6,S} 6 *2 Cd u0 {5,S} {7,D} -7 *3 [Cd,Cdd] u0 px c0 {6,D} +7 *3 [Cd,Cdd] u0 c0 {6,D} """, kinetics = None, ) entry( - index = 149, + index = 141, label = "R7_TSMS_T", group = """ @@ -2111,13 +2110,13 @@ 4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} 5 *5 R!H u0 {4,S} {6,S} 6 *2 Ct u0 {5,S} {7,T} -7 *3 Ct u0 px c0 {6,T} +7 *3 Ct u0 c0 {6,T} """, kinetics = None, ) entry( - index = 150, + index = 142, label = "R7_TSMS_CO", group = """ @@ -2133,7 +2132,7 @@ ) entry( - index = 322, + index = 143, label = "R7_TSMS_CS", group = """ @@ -2148,41 +2147,40 @@ kinetics = None, ) - entry( - index = 155, + index = 144, label = "R7_SMSR", group = """ -1 *1 R!H u1 {2,S} -2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} -3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} -4 *7 R!H u0 {3,S} {5,[S,D,T,B]} -5 *5 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 [Cd,Ct,CO,CS,N] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {6,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} +3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} +4 *7 R!H u0 {3,S} {5,[S,D,T,B]} +5 *5 R!H u0 {4,[S,D,T,B]} {6,S} +6 *2 [Cd,Ct,CO,CS,N] u0 {5,S} {7,[D,T]} +7 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {6,[D,T]} """, kinetics = None, ) entry( - index = 156, + index = 145, label = "R7_SMSS", group = """ -1 *1 R!H u1 {2,S} -2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} -3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [Cd,Ct,CO,CS] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {6,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} +3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} +4 *7 R!H u0 {3,S} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 [Cd,Ct,CO,CS] u0 {5,S} {7,[D,T]} +7 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {6,[D,T]} """, kinetics = None, ) entry( - index = 157, + index = 146, label = "R7_SMSS_D", group = """ @@ -2192,13 +2190,13 @@ 4 *7 R!H u0 {3,S} {5,S} 5 *5 R!H u0 {4,S} {6,S} 6 *2 Cd u0 {5,S} {7,D} -7 *3 [Cd,Cdd] u0 px c0 {6,D} +7 *3 [Cd,Cdd] u0 c0 {6,D} """, kinetics = None, ) entry( - index = 158, + index = 147, label = "R7_SMSS_T", group = """ @@ -2208,13 +2206,13 @@ 4 *7 R!H u0 {3,S} {5,S} 5 *5 R!H u0 {4,S} {6,S} 6 *2 Ct u0 {5,S} {7,T} -7 *3 Ct u0 px c0 {6,T} +7 *3 Ct u0 c0 {6,T} """, kinetics = None, ) entry( - index = 159, + index = 148, label = "R7_SMSS_CO", group = """ @@ -2230,7 +2228,7 @@ ) entry( - index = 323, + index = 149, label = "R7_SMSS_CS", group = """ @@ -2246,23 +2244,23 @@ ) entry( - index = 160, + index = 150, label = "R7_SMSM", group = """ -1 *1 R!H u1 {2,S} -2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} -3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} -4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} -5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 [Cd,Ct,CO,CS] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,O2d,S2d,Cdd] u0 px c0 {6,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} +3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} +4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} +5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} +6 *2 [Cd,Ct,CO,CS] u0 {5,S} {7,[D,T]} +7 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {6,[D,T]} """, kinetics = None, ) entry( - index = 161, + index = 151, label = "R7_SMSM_D", group = """ @@ -2272,13 +2270,13 @@ 4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} 5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} 6 *2 Cd u0 {5,S} {7,D} -7 *3 [Cd,Cdd] u0 px c0 {6,D} +7 *3 [Cd,Cdd] u0 c0 {6,D} """, kinetics = None, ) entry( - index = 162, + index = 152, label = "R7_SMSM_T", group = """ @@ -2288,13 +2286,13 @@ 4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} 5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} 6 *2 Ct u0 {5,S} {7,T} -7 *3 Ct u0 px c0 {6,T} +7 *3 Ct u0 c0 {6,T} """, kinetics = None, ) entry( - index = 163, + index = 153, label = "R7_SMSM_CO", group = """ @@ -2310,7 +2308,7 @@ ) entry( - index = 324, + index = 154, label = "R7_SMSM_CS", group = """ @@ -2325,108 +2323,107 @@ kinetics = None, ) - entry( - index = 130, + index = 155, label = "R7_MMSR", group = """ -1 *1 [Cb,Cd] u1 {2,[B,D]} -2 *4 [Cbf,Cdd] u0 {1,[B,D]} {3,[B,D]} -3 *6 [Cb,Cd] u0 {2,[B,D]} {4,S} -4 *7 R!H u0 {3,S} {5,[S,D,T,B]} -5 *5 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 [Cd,Ct,CO,CS,N] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {6,[D,T]} +1 *1 [Cb,Cd] u1 {2,[B,D]} +2 *4 [Cbf,Cdd] u0 {1,[B,D]} {3,[B,D]} +3 *6 [Cb,Cd] u0 {2,[B,D]} {4,S} +4 *7 R!H u0 {3,S} {5,[S,D,T,B]} +5 *5 R!H u0 {4,[S,D,T,B]} {6,S} +6 *2 [Cd,Ct,CO,CS,N] u0 {5,S} {7,[D,T]} +7 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {6,[D,T]} """, kinetics = None, ) entry( - index = 131, + index = 156, label = "R7_RSMM", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,S} -3 *6 [Cb,Cd] u0 {2,S} {4,[D,B]} -4 *7 [Cbf,Cdd] u0 {3,[D,B]} {5,[D,B]} -5 *5 [Cb,Cd] u0 {4,[D,B]} {6,S} -6 *2 [Cd,Ct,CO,CS,N] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {6,[D,T]} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H u0 {1,[S,D,T,B]} {3,S} +3 *6 [Cb,Cd] u0 {2,S} {4,[D,B]} +4 *7 [Cbf,Cdd] u0 {3,[D,B]} {5,[D,B]} +5 *5 [Cb,Cd] u0 {4,[D,B]} {6,S} +6 *2 [Cd,Ct,CO,CS,N] u0 {5,S} {7,[D,T]} +7 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {6,[D,T]} """, kinetics = None, ) entry( - index = 132, + index = 157, label = "R7_SMMS", group = """ -1 *1 R!H u1 {2,S} -2 *4 [Cb,Cd] u0 {1,S} {3,[D,B]} -3 *6 [Cbf,Cdd] u0 {2,[D,B]} {4,[D,B]} -4 *7 [Cb,Cd] u0 {3,[D,B]} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [Cd,Ct,CO,CS,N] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {6,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 [Cb,Cd] u0 {1,S} {3,[D,B]} +3 *6 [Cbf,Cdd] u0 {2,[D,B]} {4,[D,B]} +4 *7 [Cb,Cd] u0 {3,[D,B]} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 [Cd,Ct,CO,CS,N] u0 {5,S} {7,[D,T]} +7 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {6,[D,T]} """, kinetics = None, ) entry( - index = 133, + index = 158, label = "R8", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} -5 *8 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} -6 *5 R!H ux {5,[S,D,T,B]} {7,S} -7 *2 [Cd,Ct,CO,CS,N] u0 {6,S} {8,[D,T]} -8 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {7,[D,T]} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *8 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *5 R!H ux {5,[S,D,T,B]} {7,S} +7 *2 [Cd,Ct,CO,CS,N] u0 {6,S} {8,[D,T]} +8 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {7,[D,T]} """, kinetics = None, ) entry( - index = 134, + index = 159, label = "R9", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} -5 *8 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} -6 *9 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} -7 *5 R!H ux {6,[S,D,T,B]} {8,S} -8 *2 [Cd,Ct,CO,CS,N] u0 {7,S} {9,[D,T]} -9 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 px c0 {8,[D,T]} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *8 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *9 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *5 R!H ux {6,[S,D,T,B]} {8,S} +8 *2 [Cd,Ct,CO,CS,N] u0 {7,S} {9,[D,T]} +9 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {8,[D,T]} """, kinetics = None, ) entry( - index = 194, + index = 160, label = "doublebond_intra", group = """ 1 *2 Cd u0 {2,D} -2 *3 [Cd,Cdd] u0 px c0 {1,D} +2 *3 [Cd,Cdd] u0 c0 {1,D} """, kinetics = None, ) entry( - index = 195, + index = 161, label = "doublebond_intra_2H", group = """ 1 *2 Cd u0 {2,D} -2 *3 Cd u0 px c0 {1,D} {3,S} {4,S} +2 *3 Cd u0 c0 {1,D} {3,S} {4,S} 3 H u0 {2,S} 4 H u0 {2,S} """, @@ -2434,12 +2431,12 @@ ) entry( - index = 196, + index = 162, label = "doublebond_intra_2H_pri", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 H u0 {1,S} 4 H u0 {2,S} 5 H u0 {2,S} @@ -2448,12 +2445,12 @@ ) entry( - index = 197, + index = 163, label = "doublebond_intra_2H_secNd", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 [Cs,O,S] u0 {1,S} 4 H u0 {2,S} 5 H u0 {2,S} @@ -2462,12 +2459,12 @@ ) entry( - index = 198, + index = 164, label = "doublebond_intra_2H_secDe", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 H u0 {2,S} 5 H u0 {2,S} @@ -2476,12 +2473,12 @@ ) entry( - index = 199, + index = 165, label = "doublebond_intra_HNd", group = """ 1 *2 Cd u0 {2,D} -2 *3 Cd u0 px c0 {1,D} {3,S} {4,S} +2 *3 Cd u0 c0 {1,D} {3,S} {4,S} 3 H u0 {2,S} 4 [Cs,O,S] u0 {2,S} """, @@ -2489,12 +2486,12 @@ ) entry( - index = 200, + index = 166, label = "doublebond_intra_HNd_pri", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 H u0 {1,S} 4 H u0 {2,S} 5 [Cs,O,S] u0 {2,S} @@ -2503,12 +2500,12 @@ ) entry( - index = 201, + index = 167, label = "doublebond_intra_HNd_secNd", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 [Cs,O,S] u0 {1,S} 4 H u0 {2,S} 5 [Cs,O,S] u0 {2,S} @@ -2517,12 +2514,12 @@ ) entry( - index = 202, + index = 168, label = "doublebond_intra_HNd_secDe", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 H u0 {2,S} 5 [Cs,O,S] u0 {2,S} @@ -2531,12 +2528,12 @@ ) entry( - index = 203, + index = 169, label = "doublebond_intra_HDe", group = """ 1 *2 Cd u0 {2,D} -2 *3 Cd u0 px c0 {1,D} {3,S} {4,S} +2 *3 Cd u0 c0 {1,D} {3,S} {4,S} 3 H u0 {2,S} 4 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, @@ -2544,12 +2541,12 @@ ) entry( - index = 204, + index = 170, label = "doublebond_intra_HDe_pri", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 H u0 {1,S} 4 H u0 {2,S} 5 [Cd,Ct,Cb,CO,CS] u0 {2,S} @@ -2558,12 +2555,12 @@ ) entry( - index = 205, + index = 171, label = "doublebond_intra_HCd_pri", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 H u0 {1,S} 4 H u0 {2,S} 5 Cd u0 {2,S} @@ -2572,12 +2569,12 @@ ) entry( - index = 206, + index = 172, label = "doublebond_intra_HCt_pri", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 H u0 {1,S} 4 H u0 {2,S} 5 Ct u0 {2,S} @@ -2586,12 +2583,12 @@ ) entry( - index = 207, + index = 173, label = "doublebond_intra_HDe_secNd", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 [Cs,O,S] u0 {1,S} 4 H u0 {2,S} 5 [Cd,Ct,Cb,CO,CS] u0 {2,S} @@ -2600,12 +2597,12 @@ ) entry( - index = 208, + index = 174, label = "doublebond_intra_HDe_secDe", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 H u0 {2,S} 5 [Cd,Ct,Cb,CO,CS] u0 {2,S} @@ -2614,12 +2611,12 @@ ) entry( - index = 209, + index = 175, label = "doublebond_intra_NdNd", group = """ 1 *2 Cd u0 {2,D} -2 *3 Cd u0 px c0 {1,D} {3,S} {4,S} +2 *3 Cd u0 c0 {1,D} {3,S} {4,S} 3 [Cs,O,S] u0 {2,S} 4 [Cs,O,S] u0 {2,S} """, @@ -2627,12 +2624,12 @@ ) entry( - index = 210, + index = 176, label = "doublebond_intra_NdNd_pri", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 H u0 {1,S} 4 [Cs,O,S] u0 {2,S} 5 [Cs,O,S] u0 {2,S} @@ -2641,12 +2638,12 @@ ) entry( - index = 211, + index = 177, label = "doublebond_intra_NdNd_secNd", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 [Cs,O,S] u0 {1,S} 4 [Cs,O,S] u0 {2,S} 5 [Cs,O,S] u0 {2,S} @@ -2655,12 +2652,12 @@ ) entry( - index = 212, + index = 178, label = "doublebond_intra_NdNd_secDe", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 [Cs,O,S] u0 {2,S} 5 [Cs,O,S] u0 {2,S} @@ -2669,12 +2666,12 @@ ) entry( - index = 213, + index = 179, label = "doublebond_intra_NdDe", group = """ 1 *2 Cd u0 {2,D} -2 *3 Cd u0 px c0 {1,D} {3,S} {4,S} +2 *3 Cd u0 c0 {1,D} {3,S} {4,S} 3 [Cs,O,S] u0 {2,S} 4 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, @@ -2682,12 +2679,12 @@ ) entry( - index = 212, + index = 180, label = "doublebond_intra_NdDe_pri", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 H u0 {1,S} 4 [Cs,O,S] u0 {2,S} 5 [Cd,Ct,Cb,CO,CS] u0 {2,S} @@ -2696,12 +2693,12 @@ ) entry( - index = 215, + index = 181, label = "doublebond_intra_NdCd_pri", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 H u0 {1,S} 4 [Cs,O,S] u0 {2,S} 5 Cd u0 {2,S} @@ -2710,12 +2707,12 @@ ) entry( - index = 216, + index = 182, label = "doublebond_intra_NdCt_pri", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 H u0 {1,S} 4 [Cs,O,S] u0 {2,S} 5 Ct u0 {2,S} @@ -2724,12 +2721,12 @@ ) entry( - index = 217, + index = 183, label = "doublebond_intra_NdDe_secNd", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 [Cs,O,S] u0 {1,S} 4 [Cs,O,S] u0 {2,S} 5 [Cd,Ct,Cb,CO,CS] u0 {2,S} @@ -2738,12 +2735,12 @@ ) entry( - index = 214, + index = 184, label = "doublebond_intra_NdDe_secDe", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 [Cs,O,S] u0 {2,S} 5 [Cd,Ct,Cb,CO,CS] u0 {2,S} @@ -2752,12 +2749,12 @@ ) entry( - index = 215, + index = 185, label = "doublebond_intra_DeDe", group = """ 1 *2 Cd u0 {2,D} -2 *3 Cd u0 px c0 {1,D} {3,S} {4,S} +2 *3 Cd u0 c0 {1,D} {3,S} {4,S} 3 [Cd,Ct,Cb,CO,CS] u0 {2,S} 4 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, @@ -2765,12 +2762,12 @@ ) entry( - index = 216, + index = 186, label = "doublebond_intra_DeDe_pri", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 H u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {2,S} 5 [Cd,Ct,Cb,CO,CS] u0 {2,S} @@ -2779,12 +2776,12 @@ ) entry( - index = 217, + index = 187, label = "doublebond_intra_DeDe_secNd", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 [Cs,O,S] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {2,S} 5 [Cd,Ct,Cb,CO,CS] u0 {2,S} @@ -2793,12 +2790,12 @@ ) entry( - index = 218, + index = 188, label = "doublebond_intra_DeDe_secDe", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {2,S} 5 [Cd,Ct,Cb,CO,CS] u0 {2,S} @@ -2807,77 +2804,77 @@ ) entry( - index = 219, + index = 189, label = "triplebond_intra", group = """ 1 *2 Ct u0 {2,T} -2 *3 Ct u0 px c0 {1,T} +2 *3 Ct u0 c0 {1,T} """, kinetics = None, ) entry( - index = 220, + index = 190, label = "triplebond_intra_H", group = """ 1 *2 Ct u0 {2,T} -2 *3 Ct u0 px c0 {1,T} {3,S} +2 *3 Ct u0 c0 {1,T} {3,S} 3 H u0 {2,S} """, kinetics = None, ) entry( - index = 221, + index = 191, label = "triplebond_intra_Nd", group = """ 1 *2 Ct u0 {2,T} -2 *3 Ct u0 px c0 {1,T} {3,S} +2 *3 Ct u0 c0 {1,T} {3,S} 3 [Cs,O,S] u0 {2,S} """, kinetics = None, ) entry( - index = 222, + index = 192, label = "triplebond_intra_De", group = """ 1 *2 Ct u0 {2,T} -2 *3 Ct u0 px c0 {1,T} {3,S} +2 *3 Ct u0 c0 {1,T} {3,S} 3 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) entry( - index = 223, + index = 193, label = "carbonylbond_intra", group = """ -1 *2 CO u0 {2,D} +1 *2 CO u0 {2,D} 2 *3 O2d u0 p2 c0 {1,D} """, kinetics = None, ) entry( - index = 224, + index = 194, label = "carbonylbond_intra_H", group = """ -1 *2 CO u0 {2,D} {3,S} +1 *2 CO u0 {2,D} {3,S} 2 *3 O2d u0 p2 c0 {1,D} -3 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 225, + index = 195, label = "carbonylbond_intra_Nd", group = """ @@ -2889,7 +2886,7 @@ ) entry( - index = 226, + index = 196, label = "carbonylbond_intra_De", group = """ @@ -2901,7 +2898,7 @@ ) entry( - index = 227, + index = 197, label = "radadd_intra_cs", group = """ @@ -2911,7 +2908,7 @@ ) entry( - index = 228, + index = 198, label = "radadd_intra_cs2H", group = """ @@ -2923,7 +2920,7 @@ ) entry( - index = 229, + index = 199, label = "radadd_intra_csHNd", group = """ @@ -2935,7 +2932,7 @@ ) entry( - index = 230, + index = 200, label = "radadd_intra_csHDe", group = """ @@ -2947,7 +2944,7 @@ ) entry( - index = 235, + index = 201, label = "radadd_intra_csHCd", group = """ @@ -2959,7 +2956,7 @@ ) entry( - index = 236, + index = 202, label = "radadd_intra_csHCt", group = """ @@ -2971,7 +2968,7 @@ ) entry( - index = 237, + index = 203, label = "radadd_intra_csNdNd", group = """ @@ -2983,7 +2980,7 @@ ) entry( - index = 232, + index = 204, label = "radadd_intra_csNdDe", group = """ @@ -2995,7 +2992,7 @@ ) entry( - index = 239, + index = 205, label = "radadd_intra_csNdCd", group = """ @@ -3007,7 +3004,7 @@ ) entry( - index = 240, + index = 206, label = "radadd_intra_csNdCt", group = """ @@ -3019,7 +3016,7 @@ ) entry( - index = 241, + index = 207, label = "radadd_intra_csDeDe", group = """ @@ -3031,7 +3028,7 @@ ) entry( - index = 234, + index = 208, label = "radadd_intra_O", group = """ @@ -3041,7 +3038,7 @@ ) entry( - index = 235, + index = 209, label = "radadd_intra_Cb", group = """ @@ -3051,7 +3048,7 @@ ) entry( - index = 236, + index = 210, label = "radadd_intra_cdsingle", group = """ @@ -3062,7 +3059,7 @@ ) entry( - index = 237, + index = 211, label = "radadd_intra_cdsingleH", group = """ @@ -3073,7 +3070,7 @@ ) entry( - index = 238, + index = 212, label = "radadd_intra_cdsingleNd", group = """ @@ -3084,7 +3081,7 @@ ) entry( - index = 239, + index = 213, label = "radadd_intra_cdsingleDe", group = """ @@ -3095,7 +3092,7 @@ ) entry( - index = 240, + index = 214, label = "radadd_intra_cddouble", group = """ @@ -3106,7 +3103,7 @@ ) entry( - index = 241, + index = 215, label = "radadd_intra_CO", group = """ @@ -3117,7 +3114,7 @@ ) entry( - index = 242, + index = 216, label = "radadd_intra_Ct", group = """ From 63d53821f1db1be1db8a44868b6f85476975d1cc Mon Sep 17 00:00:00 2001 From: Max Liu Date: Wed, 23 May 2018 19:42:09 -0400 Subject: [PATCH 071/203] Restructure tree and add new groups to Intra_R_Add_Endocyclic Make top nodes in backbone tree more generic Create linear child for each backbone length for existing groups Add polycyclic groups as separate branch for each backbone length Add benzene bond end groups Add more specific groups for training reactions to be added --- .../families/Intra_R_Add_Endocyclic/groups.py | 6045 ++++++++++++++--- 1 file changed, 4980 insertions(+), 1065 deletions(-) diff --git a/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py b/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py index 2a0e210598..62c8414b98 100644 --- a/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py +++ b/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py @@ -32,8 +32,8 @@ label = "multiplebond_intra", group = """ -1 *2 [Cd,Cdd,Ct,CO,N,CS] u0 {2,[D,T]} -2 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {1,[D,T]} +1 *2 [Cd,Ct,Cb,Cbf,CO,CS,Cdd,N] u0 {2,[D,T,B]} +2 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {1,[D,T,B]} """, kinetics = None, ) @@ -53,1679 +53,5246 @@ label = "R3", group = """ -1 *1 R!H u1 {2,S} -2 *2 [Cd,Ct,CO,N,CS] u0 {1,S} {3,[D,T]} -3 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {2,[D,T]} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *2 R!H u0 {1,[S,D,T,B]} {3,[D,T,B]} +3 *3 R!H u0 c0 {2,[D,T,B]} """, kinetics = None, ) entry( index = 4, - label = "R3_D", - group = -""" -1 *1 R!H u1 {2,S} -2 *2 Cd u0 {1,S} {3,D} -3 *3 [Cd,Cdd] u0 c0 {2,D} -""", + label = "R3_cyclic", + group = "OR{Rn0cx_beta, Rn1cx_alpha}", kinetics = None, ) entry( index = 5, - label = "R3_T", - group = -""" -1 *1 R!H u1 {2,S} -2 *2 Ct u0 {1,S} {3,T} -3 *3 Ct u0 c0 {2,T} -""", + label = "Rn0cx_beta", + group = "OR{Rn0c4_beta, Rn0c5_beta_short, Rn0c6_beta_short, Rn0c7_beta_short, Rn0c8_beta_short}", kinetics = None, ) entry( index = 6, - label = "R3_CO", + label = "Rn0c4_beta", group = """ -1 *1 R!H u1 {2,S} -2 *2 CO u0 {1,S} {3,D} -3 *3 O2d u0 c0 {2,D} +1 *3 R!H u0 c0 r1 {2,[D,T]} {4,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *1 R!H u1 r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 R!H ux r1 {1,[S,D,T,B]} {3,[S,D,T,B]} """, kinetics = None, ) entry( index = 7, - label = "R3_CS", + label = "Rn0c5_beta_short", group = """ -1 *1 R!H u1 {2,S} -2 *2 CS u0 {1,S} {3,D} -3 *3 S2d u0 p2 c0 {2,D} +1 *3 R!H u0 c0 r1 {2,[D,T]} {4,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *1 R!H u1 r1 {2,[S,D,T,B]} {5,[S,D,T,B]} +4 R!H ux r1 {1,[S,D,T,B]} {5,[S,D,T,B]} +5 R!H ux r1 {3,[S,D,T,B]} {4,[S,D,T,B]} """, kinetics = None, ) entry( index = 8, - label = "R4", + label = "Rn0c6_beta_short", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {3,S} -3 *2 [Cd,Ct,CO,N,CS] u0 {2,S} {4,[D,T]} -4 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {3,[D,T]} +1 *3 R!H u0 c0 r1 {2,[D,T]} {4,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *1 R!H u1 r1 {2,[S,D,T,B]} {6,[S,D,T,B]} +4 R!H ux r1 {1,[S,D,T,B]} {5,[S,D,T,B]} +5 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} """, kinetics = None, ) entry( index = 9, - label = "R4_S", + label = "Rn0c6_beta_short_SBSS", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *2 [Cd,Ct,CO,CS] u0 {2,S} {4,[D,T]} -4 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {3,[D,T]} +1 *3 R!H u0 c0 r1 {2,[D,T]} {4,S} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D]} +3 *1 R!H u1 r1 {2,[S,D]} {6,S} +4 R!H ux r1 {1,S} {5,S} +5 R!H ux r1 {4,S} {6,B} +6 R!H ux r1 {3,S} {5,B} """, kinetics = None, ) entry( index = 10, - label = "R4_S_D", + label = "Rn0c6_beta_short_SBSS_D", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *2 Cd u0 {2,S} {4,D} -4 *3 [Cd,Cdd] u0 c0 {3,D} +1 *3 R!H u0 c0 r1 {2,D} {4,S} +2 *2 R!H u0 r1 {1,D} {3,[S,D]} +3 *1 R!H u1 r1 {2,[S,D]} {6,S} +4 R!H ux r1 {1,S} {5,S} +5 R!H ux r1 {4,S} {6,B} +6 R!H ux r1 {3,S} {5,B} """, kinetics = None, ) entry( index = 11, - label = "R4_Cs_RR_D", + label = "Rn0c7_beta_short", group = """ -1 *1 Cs u1 {2,S} -2 *4 Cs u0 {1,S} {3,S} {5,S} {6,S} -3 *2 Cd u0 {2,S} {4,D} -4 *3 [Cd,Cdd] u0 c0 {3,D} -5 R u0 {2,S} -6 R u0 {2,S} +1 *3 R!H u0 c0 r1 {2,[D,T]} {4,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *1 R!H u1 r1 {2,[S,D,T,B]} {7,[S,D,T,B]} +4 R!H ux r1 {1,[S,D,T,B]} {5,[S,D,T,B]} +5 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H ux r1 {3,[S,D,T,B]} {6,[S,D,T,B]} """, kinetics = None, ) entry( index = 12, - label = "R4_Cs_HH_D", + label = "Rn0c7_beta_short_SDSDS", group = """ -1 *1 Cs u1 {2,S} -2 *4 Cs u0 {1,S} {3,S} {5,S} {6,S} -3 *2 Cd u0 {2,S} {4,D} -4 *3 [Cd,Cdd] u0 c0 {3,D} -5 H u0 {2,S} -6 H u0 {2,S} +1 *3 R!H u0 c0 r1 {2,[D,T]} {4,S} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *1 R!H u1 r1 {2,[S,D,T,B]} {7,S} +4 R!H ux r1 {1,S} {5,D} +5 R!H ux r1 {4,D} {6,S} +6 R!H ux r1 {5,S} {7,D} +7 R!H ux r1 {3,S} {6,D} """, kinetics = None, ) entry( index = 13, - label = "R4_S_T", + label = "Rn0c7_beta_short_SDSDS_D", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *2 Ct u0 {2,S} {4,T} -4 *3 Ct u0 c0 {3,T} +1 *3 R!H u0 c0 r1 {2,D} {4,S} +2 *2 R!H u0 r1 {1,D} {3,[S,D,T,B]} +3 *1 R!H u1 r1 {2,[S,D,T,B]} {7,S} +4 R!H ux r1 {1,S} {5,D} +5 R!H ux r1 {4,D} {6,S} +6 R!H ux r1 {5,S} {7,D} +7 R!H ux r1 {3,S} {6,D} """, kinetics = None, ) entry( index = 14, - label = "R4_S_CO", + label = "Rn0c8_beta_short", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *2 CO u0 {2,S} {4,D} -4 *3 O2d u0 c0 {3,D} +1 *3 R!H u0 c0 r1 {2,[D,T]} {4,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *1 R!H u1 r1 {2,[S,D,T,B]} {8,[S,D,T,B]} +4 R!H ux r1 {1,[S,D,T,B]} {5,[S,D,T,B]} +5 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H ux r1 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux r1 {3,[S,D,T,B]} {7,[S,D,T,B]} """, kinetics = None, ) entry( index = 15, - label = "R4_S_CS", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *2 CS u0 {2,S} {4,D} -4 *3 S2d u0 c0 {3,D} -""", + label = "Rn1cx_alpha", + group = "OR{Rn1c3_alpha_short, Rn1c4_alpha_short, Rn1c5_alpha_short, Rn1c6_alpha_short, Rn1c7_alpha_short, Rn1c8_alpha_short}", kinetics = None, ) entry( index = 16, - label = "R4_D", + label = "Rn1c3_alpha_short", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *2 [Cd,Ct,CO,CS] u0 {2,S} {4,[D,T]} -4 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {3,[D,T]} +1 *3 R!H u0 c0 r1 {2,[D,T]} {4,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} {4,[S,D,T,B]} +3 *1 R!H u1 {2,[S,D,T,B]} +4 R!H ux r1 {1,[S,D,T,B]} {2,[S,D,T,B]} """, kinetics = None, ) entry( index = 17, - label = "R4_D_D", + label = "Rn1c4_alpha_short", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *2 Cd u0 {2,S} {4,D} -4 *3 [Cd,Cdd] u0 c0 {3,D} +1 *3 R!H u0 c0 r1 {2,[D,T]} {4,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} {5,[S,D,T,B]} +3 *1 R!H u1 {2,[S,D,T,B]} +4 R!H ux r1 {1,[S,D,T,B]} {5,[S,D,T,B]} +5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} """, kinetics = None, ) entry( index = 18, - label = "R4_D_T", + label = "Rn1c5_alpha_short", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *2 Ct u0 {2,S} {4,T} -4 *3 Ct u0 c0 {3,T} +1 *3 R!H u0 c0 r1 {2,[D,T]} {4,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} {6,[S,D,T,B]} +3 *1 R!H u1 {2,[S,D,T,B]} +4 R!H ux r1 {1,[S,D,T,B]} {5,[S,D,T,B]} +5 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 R!H ux r1 {2,[S,D,T,B]} {5,[S,D,T,B]} """, kinetics = None, ) entry( index = 19, - label = "R4_D_CO", + label = "Rn1c6_alpha_short", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *2 CO u0 {2,S} {4,D} -4 *3 O2d u0 c0 {3,D} +1 *3 R!H u0 c0 r1 {2,[D,T,B]} {4,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T,B]} {3,[S,D,T,B]} {7,[S,D,T,B]} +3 *1 R!H u1 {2,[S,D,T,B]} +4 R!H ux r1 {1,[S,D,T,B]} {5,[S,D,T,B]} +5 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H ux r1 {2,[S,D,T,B]} {6,[S,D,T,B]} """, kinetics = None, ) entry( index = 20, - label = "R4_D_CS", + label = "Rn1c6ben_alpha_short", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *2 CS u0 {2,S} {4,D} -4 *3 S2d u0 c0 {3,D} +1 *3 C u0 c0 r1 {2,B} {4,B} +2 *2 C u0 r1 {1,B} {3,S} {7,B} +3 *1 R!H u1 {2,S} +4 C ux r1 {1,B} {5,B} +5 C ux r1 {4,B} {6,B} +6 C ux r1 {5,B} {7,B} +7 C ux r1 {2,B} {6,B} """, kinetics = None, ) entry( index = 21, - label = "R4_T", + label = "Rn1c7_alpha_short", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *2 [Cd,Ct,CO,CS] u0 {2,S} {4,[D,T]} -4 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {3,[D,T]} +1 *3 R!H u0 c0 r1 {2,[D,T]} {4,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} {8,[S,D,T,B]} +3 *1 R!H u1 {2,[S,D,T,B]} +4 R!H ux r1 {1,[S,D,T,B]} {5,[S,D,T,B]} +5 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H ux r1 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux r1 {2,[S,D,T,B]} {7,[S,D,T,B]} """, kinetics = None, ) entry( index = 22, - label = "R4_T_D", + label = "Rn1c8_alpha_short", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *2 Cd u0 {2,S} {4,D} -4 *3 [Cd,Cdd] u0 c0 {3,D} +1 *3 R!H u0 c0 r1 {2,[D,T]} {4,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} {9,[S,D,T,B]} +3 *1 R!H u1 {2,[S,D,T,B]} +4 R!H ux r1 {1,[S,D,T,B]} {5,[S,D,T,B]} +5 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H ux r1 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux r1 {7,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {2,[S,D,T,B]} {8,[S,D,T,B]} """, kinetics = None, ) entry( index = 23, - label = "R4_T_T", + label = "R3_linear", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *2 Ct u0 {2,S} {4,T} -4 *3 Ct u0 c0 {3,T} +1 *1 R!H u1 {2,S} +2 *2 [Cd,Ct,CO,N,CS] u0 {1,S} {3,[D,T]} +3 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {2,[D,T]} """, kinetics = None, ) entry( index = 24, - label = "R4_T_CO", + label = "R3_D", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *2 CO u0 {2,S} {4,D} -4 *3 O2d u0 c0 {3,D} +1 *1 R!H u1 {2,S} +2 *2 Cd u0 {1,S} {3,D} +3 *3 [Cd,Cdd] u0 c0 {2,D} """, kinetics = None, ) entry( index = 25, - label = "R4_T_CS", + label = "R3_T", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *2 CS u0 {2,S} {4,D} -4 *3 S2d u0 c0 {3,D} +1 *1 R!H u1 {2,S} +2 *2 Ct u0 {1,S} {3,T} +3 *3 Ct u0 c0 {2,T} """, kinetics = None, ) entry( index = 26, - label = "R5", + label = "R3_CO", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *5 R!H ux {2,[S,D,T,B]} {4,S} -4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {4,[D,T]} +1 *1 R!H u1 {2,S} +2 *2 CO u0 {1,S} {3,D} +3 *3 O2d u0 c0 {2,D} """, kinetics = None, - longDesc = -u""" -The ring being formed has 5 atoms in. -""", ) entry( index = 27, - label = "R5_SS", + label = "R3_CS", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {4,[D,T]} +1 *1 R!H u1 {2,S} +2 *2 CS u0 {1,S} {3,D} +3 *3 S2d u0 p2 c0 {2,D} """, kinetics = None, - longDesc = -u""" -The ring being formed has 5 atoms in. -Starting at the radical site, the first two bonds are single, single. -""", ) entry( index = 28, - label = "R5_SS_D", + label = "R4", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 Cd u0 {3,S} {5,D} -5 *3 [Cd,Cdd] u0 c0 {4,D} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *2 R!H u0 {2,[S,D,T,B]} {4,[D,T,B]} +4 *3 R!H u0 c0 {3,[D,T,B]} """, kinetics = None, - longDesc = -u""" -The ring being formed has 5 atoms in. -Starting at the radical site, the first two bonds are single, single. -The multiple bond being attacked is a double bond (to another carbon). -""", ) entry( index = 29, - label = "R5_CsCs_RR_D", - group = -""" -1 *1 Cs u1 {2,S} -2 *4 Cs u0 {1,S} {3,S} {6,S} {7,S} -3 *5 Cs u0 {2,S} {4,S} {8,S} {9,S} -4 *2 Cd u0 {3,S} {5,D} -5 *3 [Cd,Cdd] u0 c0 {4,D} -6 R u0 {2,S} -7 R u0 {2,S} -8 R u0 {3,S} -9 R u0 {3,S} -""", + label = "R4_cyclic", + group = "OR{Rn0cx_gamma, Rn1cx_beta, Rn2cx_alpha, Rn0c5_beta_long, Rn1c3_alpha_long}", kinetics = None, - longDesc = -u""" -The ring being formed has 5 carbon atoms. -Starting at the radical site, the first two bonds are single, single. -The multiple bond being attacked is a double bond (to another carbon). -""", ) entry( index = 30, - label = "R5_CsCs_RH_D", - group = -""" -1 *1 Cs u1 {2,S} -2 *4 Cs u0 {1,S} {3,S} {6,S} {7,S} -3 *5 Cs u0 {2,S} {4,S} {8,S} {9,S} -4 *2 Cd u0 {3,S} {5,D} -5 *3 [Cd,Cdd] u0 c0 {4,D} -6 R u0 {2,S} -7 H u0 {2,S} -8 R u0 {3,S} -9 H u0 {3,S} -""", + label = "Rn0cx_gamma", + group = "OR{Rn0c6_gamma, Rn0c7_gamma_short, Rn0c8_gamma_short}", kinetics = None, - longDesc = -u""" -The ring being formed has 5 carbon atoms. -Starting at the radical site, the first two bonds are single, single. -The multiple bond being attacked is a double bond (to another carbon). -""", ) entry( index = 31, - label = "R5_CsCs_HH_D", + label = "Rn0c6_gamma", group = """ -1 *1 Cs u1 {2,S} -2 *4 Cs u0 {1,S} {3,S} {6,S} {7,S} -3 *5 Cs u0 {2,S} {4,S} {8,S} {9,S} -4 *2 Cd u0 {3,S} {5,D} -5 *3 [Cd,Cdd] u0 c0 {4,D} -6 H u0 {2,S} -7 H u0 {2,S} -8 H u0 {3,S} -9 H u0 {3,S} +1 *3 R!H u0 c0 r1 {2,[D,T]} {5,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *4 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *1 R!H u1 r1 {3,[S,D,T,B]} {6,[S,D,T,B]} +5 R!H ux r1 {1,[S,D,T,B]} {6,[S,D,T,B]} +6 R!H ux r1 {4,[S,D,T,B]} {5,[S,D,T,B]} """, kinetics = None, - longDesc = -u""" -The ring being formed has 5 carbon atoms. -Starting at the radical site, the first two bonds are single, single. -The multiple bond being attacked is a double bond (to another carbon). -""", ) entry( index = 32, - label = "R5_SS_T", + label = "Rn0c7_gamma_short", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 Ct u0 {3,S} {5,T} -5 *3 Ct u0 c0 {4,T} +1 *3 R!H u0 c0 r1 {2,[D,T]} {5,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *4 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *1 R!H u1 r1 {3,[S,D,T,B]} {7,[S,D,T,B]} +5 R!H ux r1 {1,[S,D,T,B]} {6,[S,D,T,B]} +6 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} """, kinetics = None, - longDesc = -u""" -The ring being formed has 5 atoms in. -Starting at the radical site, the first two bonds are single, single. -The multiple bond being attacked is a triple bond (to another carbon). -""", ) entry( index = 33, - label = "R5_SS_CO", + label = "Rn0c7_gamma_short_SSDS", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 CO u0 {3,S} {5,D} -5 *3 O2d u0 c0 {4,D} +1 *3 R!H u0 c0 r1 {2,[D,T]} {5,S} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *4 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *1 R!H u1 r1 {3,[S,D,T,B]} {7,S} +5 R!H ux r1 {1,S} {6,D} +6 R!H ux r1 {5,D} {7,S} +7 R!H ux r1 {4,S} {6,S} """, kinetics = None, - longDesc = -u""" -The ring being formed has 5 atoms in. -Starting at the radical site, the first two bonds are single, single. -The multiple bond being attacked is a C=O bond. -""", ) entry( index = 34, - label = "R5_SS_CS", + label = "Rn0c7_gamma_short_SSDS_D", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 CS u0 {3,S} {5,D} -5 *3 S2d u0 c0 {4,D} +1 *3 R!H u0 c0 r1 {2,D} {5,S} +2 *2 R!H u0 r1 {1,D} {3,[S,D,T,B]} +3 *4 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *1 R!H u1 r1 {3,[S,D,T,B]} {7,S} +5 R!H ux r1 {1,S} {6,D} +6 R!H ux r1 {5,D} {7,S} +7 R!H ux r1 {4,S} {6,S} """, kinetics = None, ) entry( index = 35, - label = "Cs-R5_SS_CS", + label = "Rn0c8_gamma_short", group = """ -1 *1 Cs u1 {2,S} {6,S} -2 *4 R!H u0 {1,S} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 CS u0 {3,S} {5,D} -5 *3 S2d u0 c0 {4,D} -6 Cs u0 {1,S} +1 *3 R!H u0 c0 r1 {2,[D,T]} {5,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *4 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *1 R!H u1 r1 {3,[S,D,T,B]} {8,[S,D,T,B]} +5 R!H ux r1 {1,[S,D,T,B]} {6,[S,D,T,B]} +6 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H ux r1 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux r1 {4,[S,D,T,B]} {7,[S,D,T,B]} """, kinetics = None, ) entry( index = 36, - label = "H2-R5_SS_CS", - group = -""" -1 *1 Cs u1 {2,S} {6,S} {7,S} -2 *4 R!H u0 {1,S} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 CS u0 {3,S} {5,D} -5 *3 S2d u0 c0 {4,D} -6 H u0 {1,S} -7 H u0 {1,S} -""", + label = "Rn1cx_beta", + group = "OR{Rn1c4_beta, Rn1c5_beta_short, Rn1c6_beta_short, Rn1c7_beta_short, Rn1c8_beta_short}", kinetics = None, ) entry( index = 37, - label = "R5_SM", + label = "Rn1c4_beta", group = """ -1 *1 R!H u1 {2,S} -2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} -3 *5 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} -4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {4,[D,T]} +1 *3 R!H u0 c0 r1 {2,[D,T]} {5,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *4 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} {5,[S,D,T,B]} +4 *1 R!H u1 {3,[S,D,T,B]} +5 R!H ux r1 {1,[S,D,T,B]} {3,[S,D,T,B]} """, kinetics = None, ) entry( index = 38, - label = "R5_SD", + label = "Rn1c5_beta_short", group = """ -1 *1 R!H u1 {2,S} -2 *4 Cd u0 {1,S} {3,D} -3 *5 Cd u0 {2,D} {4,S} -4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {4,[D,T]} +1 *3 R!H u0 c0 r1 {2,[D,T]} {5,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *4 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} {6,[S,D,T,B]} +4 *1 R!H u1 {3,[S,D,T,B]} +5 R!H ux r1 {1,[S,D,T,B]} {6,[S,D,T,B]} +6 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} """, kinetics = None, - longDesc = -u""" -The ring being formed has 5 atoms in. -Starting at the radical site, the first two bonds are single, then double. (The next is a single) -""", ) entry( index = 39, - label = "R5_SD_D", + label = "Rn1c6_beta_short", group = """ -1 *1 R!H u1 {2,S} -2 *4 Cd u0 {1,S} {3,D} -3 *5 Cd u0 {2,D} {4,S} -4 *2 Cd u0 {3,S} {5,D} -5 *3 [Cd,Cdd] u0 c0 {4,D} +1 *3 R!H u0 c0 r1 {2,[D,T,B]} {5,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T,B]} {3,[S,D,T,B]} +3 *4 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} {7,[S,D,T,B]} +4 *1 R!H u1 {3,[S,D,T,B]} +5 R!H ux r1 {1,[S,D,T,B]} {6,[S,D,T,B]} +6 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H ux r1 {3,[S,D,T,B]} {6,[S,D,T,B]} """, kinetics = None, - longDesc = -u""" -The ring being formed has 5 atoms in. -Starting at the radical site, the first two bonds are single, then double. (The next is a single) -The multiple bond being attacked is a double bond (to another carbon). -""", ) entry( index = 40, - label = "R5_SD_T", + label = "Rn1c7_beta_short", group = """ -1 *1 R!H u1 {2,S} -2 *4 Cd u0 {1,S} {3,D} -3 *5 Cd u0 {2,D} {4,S} -4 *2 Ct u0 {3,S} {5,T} -5 *3 Ct u0 c0 {4,T} +1 *3 R!H u0 c0 r1 {2,[D,T]} {5,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *4 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} {8,[S,D,T,B]} +4 *1 R!H u1 {3,[S,D,T,B]} +5 R!H ux r1 {1,[S,D,T,B]} {6,[S,D,T,B]} +6 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H ux r1 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux r1 {3,[S,D,T,B]} {7,[S,D,T,B]} """, kinetics = None, - longDesc = -u""" -The ring being formed has 5 atoms in. -Starting at the radical site, the first two bonds are single, then double. (The next is a single) -The multiple bond being attacked is a triple bond (to another carbon). -""", ) entry( index = 41, - label = "R5_SD_CO", + label = "Rn1c8_beta_short", group = """ -1 *1 R!H u1 {2,S} -2 *4 Cd u0 {1,S} {3,D} -3 *5 Cd u0 {2,D} {4,S} -4 *2 CO u0 {3,S} {5,D} -5 *3 O2d u0 c0 {4,D} +1 *3 R!H u0 c0 r1 {2,[D,T]} {5,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *4 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} {9,[S,D,T,B]} +4 *1 R!H u1 {3,[S,D,T,B]} +5 R!H ux r1 {1,[S,D,T,B]} {6,[S,D,T,B]} +6 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H ux r1 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux r1 {7,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {3,[S,D,T,B]} {8,[S,D,T,B]} """, kinetics = None, - longDesc = -u""" -The ring being formed has 5 atoms in. -Starting at the radical site, the first two bonds are single, then double. (The next is a single) -The multiple bond being attacked is a C=O bond. -""", ) entry( index = 42, - label = "R5_SD_CS", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 Cd u0 {1,S} {3,D} -3 *5 Cd u0 {2,D} {4,S} -4 *2 CS u0 {3,S} {5,D} -5 *3 S2d u0 c0 {4,D} -""", + label = "Rn2cx_alpha", + group = "OR{Rn2c3_alpha_short, Rn2c4_alpha_short, Rn2c5_alpha_short, Rn2c6_alpha_short, Rn2c7_alpha_short, Rn2c8_alpha_short}", kinetics = None, ) entry( index = 43, - label = "R5_ST", + label = "Rn2c3_alpha_short", group = """ -1 *1 R!H u1 {2,S} -2 *4 Ct u0 {1,S} {3,T} -3 *5 Ct u0 {2,T} {4,S} -4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {4,[D,T]} +1 *3 R!H u0 c0 r1 {2,[D,T]} {5,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} {5,[S,D,T,B]} +3 *4 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *1 R!H u1 r0 {3,[S,D,T,B]} +5 R!H ux r1 {1,[S,D,T,B]} {2,[S,D,T,B]} """, kinetics = None, - longDesc = -u""" -The ring being formed has 5 atoms in. -Starting at the radical site, the first two bonds are single, then triple. (The next is a single) -""", ) entry( index = 44, - label = "R5_ST_D", + label = "Rn2c4_alpha_short", group = """ -1 *1 R!H u1 {2,S} -2 *4 Ct u0 {1,S} {3,T} -3 *5 Ct u0 {2,T} {4,S} -4 *2 Cd u0 {3,S} {5,D} -5 *3 [Cd,Cdd] u0 c0 {4,D} +1 *3 R!H u0 c0 r1 {2,[D,T]} {5,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} {6,[S,D,T,B]} +3 *4 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *1 R!H u1 r0 {3,[S,D,T,B]} +5 R!H ux r1 {1,[S,D,T,B]} {6,[S,D,T,B]} +6 R!H ux r1 {2,[S,D,T,B]} {5,[S,D,T,B]} """, kinetics = None, - longDesc = -u""" -The ring being formed has 5 atoms in. -Starting at the radical site, the first two bonds are single, then triple. (The next is a single) -The multiple bond being attacked is a double bond (to another carbon). -""", ) entry( index = 45, - label = "R5_ST_T", + label = "Rn2c5_alpha_short", group = """ -1 *1 R!H u1 {2,S} -2 *4 Ct u0 {1,S} {3,T} -3 *5 Ct u0 {2,T} {4,S} -4 *2 Ct u0 {3,S} {5,T} -5 *3 Ct u0 c0 {4,T} +1 *3 R!H u0 c0 r1 {2,[D,T]} {5,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} {7,[S,D,T,B]} +3 *4 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *1 R!H u1 r0 {3,[S,D,T,B]} +5 R!H ux r1 {1,[S,D,T,B]} {6,[S,D,T,B]} +6 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H ux r1 {2,[S,D,T,B]} {6,[S,D,T,B]} """, kinetics = None, - longDesc = -u""" -The ring being formed has 5 atoms in. -Starting at the radical site, the first two bonds are single, then triple. (The next is a single) -The multiple bond being attacked is a triple bond (to another carbon). -""", ) entry( index = 46, - label = "R5_ST_CO", + label = "Rn2c6_alpha_short", group = """ -1 *1 R!H u1 {2,S} -2 *4 Ct u0 {1,S} {3,T} -3 *5 Ct u0 {2,T} {4,S} -4 *2 CO u0 {3,S} {5,D} -5 *3 O2d u0 c0 {4,D} +1 *3 R!H u0 c0 r1 {2,[D,T,B]} {5,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T,B]} {3,[S,D,T,B]} {8,[S,D,T,B]} +3 *4 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *1 R!H u1 r0 {3,[S,D,T,B]} +5 R!H ux r1 {1,[S,D,T,B]} {6,[S,D,T,B]} +6 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H ux r1 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux r1 {2,[S,D,T,B]} {7,[S,D,T,B]} """, kinetics = None, - longDesc = -u""" -The ring being formed has 5 atoms in. -Starting at the radical site, the first two bonds are single, then triple. (The next is a single) -The multiple bond being attacked is a C=O bond. -""", ) entry( index = 47, - label = "R5_ST_CS", + label = "Rn2c7_alpha_short", group = """ -1 *1 R!H u1 {2,S} -2 *4 Ct u0 {1,S} {3,T} -3 *5 Ct u0 {2,T} {4,S} -4 *2 CS u0 {3,S} {5,D} -5 *3 S2d u0 c0 {4,D} +1 *3 R!H u0 c0 r1 {2,[D,T]} {5,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} {9,[S,D,T,B]} +3 *4 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *1 R!H u1 r0 {3,[S,D,T,B]} +5 R!H ux r1 {1,[S,D,T,B]} {6,[S,D,T,B]} +6 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H ux r1 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux r1 {7,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {2,[S,D,T,B]} {8,[S,D,T,B]} """, kinetics = None, ) entry( index = 48, - label = "R5_MS", + label = "Rn2c8_alpha_short", group = """ -1 *1 [Cd,Ct,Cb] u1 {2,[D,T,B]} -2 *4 [Cd,Ct,Cb] u0 {1,[D,T,B]} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {4,[D,T]} +1 *3 R!H u0 c0 r1 {2,[D,T]} {5,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} {10,[S,D,T,B]} +3 *4 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *1 R!H u1 r0 {3,[S,D,T,B]} +5 R!H ux r1 {1,[S,D,T,B]} {6,[S,D,T,B]} +6 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H ux r1 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux r1 {7,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {8,[S,D,T,B]} {10,[S,D,T,B]} +10 R!H ux r1 {2,[S,D,T,B]} {9,[S,D,T,B]} """, kinetics = None, ) entry( index = 49, - label = "R5_DS", + label = "Rn0c5_beta_long", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Cdd,Ct,O2d,S2d,N] u0 c0 {4,[D,T]} +1 *3 R!H u0 c0 r1 {2,[D,T]} {5,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *4 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *1 R!H u1 r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 R!H ux r1 {1,[S,D,T,B]} {4,[S,D,T,B]} """, kinetics = None, - longDesc = -u""" -The ring being formed has 5 atoms in. -Starting at the radical site, the first two bonds are double, then single. (The next is a single) -""", ) entry( index = 50, - label = "R5_DS_D", + label = "Rn1c3_alpha_long", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 Cd u0 {3,S} {5,D} -5 *3 [Cd,Cdd] u0 c0 {4,D} +1 *3 R!H u0 c0 r1 {2,[D,T]} {3,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *4 R!H ux r1 {1,[S,D,T,B]} {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *1 R!H u1 {3,[S,D,T,B]} """, kinetics = None, - longDesc = -u""" -The ring being formed has 5 atoms in. -Starting at the radical site, the first two bonds are double, then single. (The next is a single) -The multiple bond being attacked is a double bond (to another carbon). -""", ) entry( index = 51, - label = "R5_DS_T", + label = "R4_linear", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 Ct u0 {3,S} {5,T} -5 *3 Ct u0 c0 {4,T} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,S} +3 *2 [Cd,Ct,CO,N,CS] u0 {2,S} {4,[D,T]} +4 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {3,[D,T]} """, kinetics = None, - longDesc = -u""" -The ring being formed has 5 atoms in. -Starting at the radical site, the first two bonds are double, then single. (The next is a single) -The multiple bond being attacked is a triple bond (to another carbon). -""", ) entry( index = 52, - label = "R5_DS_CO", + label = "R4_S", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 CO u0 {3,S} {5,D} -5 *3 O2d u0 c0 {4,D} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *2 [Cd,Ct,CO,CS] u0 {2,S} {4,[D,T]} +4 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {3,[D,T]} """, kinetics = None, - longDesc = -u""" -The ring being formed has 5 atoms in. -Starting at the radical site, the first two bonds are double, then single. (The next is a single) -The multiple bond being attacked is a C=O bond. -""", ) entry( index = 53, - label = "R5_DS_CS", + label = "R4_S_D", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 CS u0 {3,S} {5,D} -5 *3 S2d u0 c0 {4,D} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *2 Cd u0 {2,S} {4,D} +4 *3 [Cd,Cdd] u0 c0 {3,D} """, kinetics = None, ) entry( index = 54, - label = "R5_TS", + label = "R4_Cs_RR_D", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {4,[D,T]} +1 *1 Cs u1 {2,S} +2 *4 Cs u0 {1,S} {3,S} {5,S} {6,S} +3 *2 Cd u0 {2,S} {4,D} +4 *3 [Cd,Cdd] u0 c0 {3,D} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, - longDesc = -u""" -The ring being formed has 5 atoms in. -Starting at the radical site, the first two bonds are triple, then single. (The next is a single) -""", ) entry( index = 55, - label = "R5_TS_D", + label = "R4_Cs_HH_D", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 Cd u0 {3,S} {5,D} -5 *3 [Cd,Cdd] u0 c0 {4,D} +1 *1 Cs u1 {2,S} +2 *4 Cs u0 {1,S} {3,S} {5,S} {6,S} +3 *2 Cd u0 {2,S} {4,D} +4 *3 [Cd,Cdd] u0 c0 {3,D} +5 H u0 {2,S} +6 H u0 {2,S} """, kinetics = None, - longDesc = -u""" -The ring being formed has 5 atoms in. -Starting at the radical site, the first two bonds are triple, then single. (The next is a single) -The multiple bond being attacked is a double bond (to another carbon). -""", ) entry( index = 56, - label = "R5_TS_T", + label = "R4_S_T", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 Ct u0 {3,S} {5,T} -5 *3 Ct u0 c0 {4,T} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *2 Ct u0 {2,S} {4,T} +4 *3 Ct u0 c0 {3,T} """, kinetics = None, - longDesc = -u""" -The ring being formed has 5 atoms in. -Starting at the radical site, the first two bonds are triple, then single. (The next is a single) -The multiple bond being attacked is a triple bond (to another carbon). -""", ) entry( index = 57, - label = "R5_TS_CO", + label = "R4_S_CO", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 CO u0 {3,S} {5,D} -5 *3 O2d u0 c0 {4,D} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *2 CO u0 {2,S} {4,D} +4 *3 O2d u0 c0 {3,D} """, kinetics = None, - longDesc = -u""" -The ring being formed has 5 atoms in. -Starting at the radical site, the first two bonds are triple, then single. (The next is a single) -The multiple bond being attacked is a C=O bond. -""", ) entry( index = 58, - label = "R5_MM", + label = "R4_S_CS", group = """ -1 *1 [Cd,Cb] u1 {2,[D,B]} -2 *4 [Cdd,Cbf] u0 {1,[D,B]} {3,[D,B]} -3 *5 [Cd,Cb] u0 {2,[D,B]} {4,S} -4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {4,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *2 CS u0 {2,S} {4,D} +4 *3 S2d u0 c0 {3,D} """, kinetics = None, ) entry( index = 59, - label = "R6plus", - group = "OR{R6, R7, R8, R9}", + label = "R4_D", + group = +""" +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *2 [Cd,Ct,CO,CS] u0 {2,S} {4,[D,T]} +4 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {3,[D,T]} +""", kinetics = None, ) entry( index = 60, - label = "R6", + label = "R4_D_D", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *5 R!H ux {3,[S,D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,N,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {5,[D,T]} +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *2 Cd u0 {2,S} {4,D} +4 *3 [Cd,Cdd] u0 c0 {3,D} """, kinetics = None, ) entry( index = 61, - label = "R6_RSR", + label = "R4_D_T", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,S} -3 *6 R!H u0 {2,S} {4,[S,D,T,B]} -4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,N,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {5,[D,T]} +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *2 Ct u0 {2,S} {4,T} +4 *3 Ct u0 c0 {3,T} """, kinetics = None, ) entry( index = 62, - label = "R6_SSR", + label = "R4_D_CO", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,[S,D,T,B]} -4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {5,[D,T]} +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *2 CO u0 {2,S} {4,D} +4 *3 O2d u0 c0 {3,D} """, kinetics = None, ) entry( index = 63, - label = "R6_SSS", + label = "R4_D_CS", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {5,[D,T]} +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *2 CS u0 {2,S} {4,D} +4 *3 S2d u0 c0 {3,D} """, kinetics = None, ) entry( index = 64, - label = "R6_SSS_D", + label = "R4_T", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Cdd] u0 c0 {5,D} +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *2 [Cd,Ct,CO,CS] u0 {2,S} {4,[D,T]} +4 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {3,[D,T]} """, kinetics = None, ) entry( index = 65, - label = "R6_CsCsCs_RR_D", + label = "R4_T_D", group = """ -1 *1 Cs u1 {2,S} -2 *4 Cs u0 {1,S} {3,S} {7,S} {8,S} -3 *6 Cs u0 {2,S} {4,S} {9,S} {10,S} -4 *5 Cs u0 {3,S} {5,S} {11,S} {12,S} -5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Cdd] u0 c0 {5,D} -7 R u0 {2,S} -8 R u0 {2,S} -9 R u0 {3,S} -10 R u0 {3,S} -11 R u0 {4,S} -12 R u0 {4,S} +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *2 Cd u0 {2,S} {4,D} +4 *3 [Cd,Cdd] u0 c0 {3,D} """, kinetics = None, - longDesc = -u""" -The ring being formed has 6 carbon atoms. -Starting at the radical site, the first two bonds are single, single. -The multiple bond being attacked is a double bond (to another carbon). -""", ) entry( index = 66, - label = "R6_CsCsCs_RH_D", + label = "R4_T_T", group = """ -1 *1 Cs u1 {2,S} -2 *4 Cs u0 {1,S} {3,S} {7,S} {8,S} -3 *6 Cs u0 {2,S} {4,S} {9,S} {10,S} -4 *5 Cs u0 {3,S} {5,S} {11,S} {12,S} -5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Cdd] u0 c0 {5,D} -7 R u0 {2,S} -8 H u0 {2,S} -9 R u0 {3,S} -10 H u0 {3,S} -11 R u0 {4,S} -12 H u0 {4,S} +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *2 Ct u0 {2,S} {4,T} +4 *3 Ct u0 c0 {3,T} """, kinetics = None, - longDesc = -u""" -The ring being formed has 6 carbon atoms. -Starting at the radical site, the first two bonds are single, single. -The multiple bond being attacked is a double bond (to another carbon). -""", ) entry( index = 67, - label = "R6_CsCsCs_HH_D", + label = "R4_T_CO", group = """ -1 *1 Cs u1 {2,S} -2 *4 Cs u0 {1,S} {3,S} {7,S} {8,S} -3 *6 Cs u0 {2,S} {4,S} {9,S} {10,S} -4 *5 Cs u0 {3,S} {5,S} {11,S} {12,S} -5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Cdd] u0 c0 {5,D} -7 H u0 {2,S} -8 H u0 {2,S} -9 H u0 {3,S} -10 H u0 {3,S} -11 H u0 {4,S} -12 H u0 {4,S} +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *2 CO u0 {2,S} {4,D} +4 *3 O2d u0 c0 {3,D} +""", + kinetics = None, +) + +entry( + index = 68, + label = "R4_T_CS", + group = +""" +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *2 CS u0 {2,S} {4,D} +4 *3 S2d u0 c0 {3,D} +""", + kinetics = None, +) + +entry( + index = 69, + label = "R5", + group = +""" +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *5 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *2 R!H u0 {3,[S,D,T,B]} {5,[D,T,B]} +5 *3 R!H u0 c0 {4,[D,T,B]} """, kinetics = None, longDesc = u""" -The ring being formed has 6 carbon atoms. -Starting at the radical site, the first two bonds are single, single. -The multiple bond being attacked is a double bond (to another carbon). +The ring being formed has 5 atoms in. """, ) entry( - index = 68, - label = "R6_SSS_T", + index = 70, + label = "R5_cyclic", + group = "OR{Rn0cx_delta, Rn1cx_gamma, Rn2cx_beta, Rn3cx_alpha, Rn0c6_beta_long, Rn1c4_alpha_long, Rn0c7_gamma_long, Rn1c5_beta_long, Rn2c3_alpha_long}", + kinetics = None, +) + +entry( + index = 71, + label = "Rn0cx_delta", + group = "OR{Rn0c8_delta, Rn0c10_delta_short}", + kinetics = None, +) + +entry( + index = 72, + label = "Rn0c8_delta", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 Ct u0 {4,S} {6,T} -6 *3 Ct u0 c0 {5,T} +1 *3 R!H u0 c0 r1 {2,[D,T]} {6,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *4 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *1 R!H u1 r1 {4,[S,D,T,B]} {8,[S,D,T,B]} +6 R!H ux r1 {1,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H ux r1 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} """, kinetics = None, ) entry( - index = 69, - label = "R6_SSS_CO", + index = 73, + label = "Rn0c10_delta_short", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 CO u0 {4,S} {6,D} -6 *3 O2d u0 c0 {5,D} +1 *3 R!H u0 c0 r1 {2,[D,T]} {6,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *4 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *1 R!H u1 r1 {4,[S,D,T,B]} {10,[S,D,T,B]} +6 R!H ux r1 {1,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H ux r1 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux r1 {7,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {8,[S,D,T,B]} {10,[S,D,T,B]} +10 R!H ux r1 {5,[S,D,T,B]} {9,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 74, + label = "Rn0c10_delta_short_SSDSDS", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {6,S} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *4 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *1 R!H u1 r1 {4,[S,D,T,B]} {10,S} +6 R!H ux r1 {1,S} {7,D} +7 R!H ux r1 {6,D} {8,S} +8 R!H ux r1 {7,S} {9,D} +9 R!H ux r1 {8,D} {10,S} +10 R!H ux r1 {5,S} {9,S} +""", + kinetics = None, +) + +entry( + index = 75, + label = "Rn0c10_delta_short_SSDSDS_D", + group = +""" +1 *3 R!H u0 c0 r1 {2,D} {6,S} +2 *2 R!H u0 r1 {1,D} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *4 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *1 R!H u1 r1 {4,[S,D,T,B]} {10,S} +6 R!H ux r1 {1,S} {7,D} +7 R!H ux r1 {6,D} {8,S} +8 R!H ux r1 {7,S} {9,D} +9 R!H ux r1 {8,D} {10,S} +10 R!H ux r1 {5,S} {9,S} +""", + kinetics = None, +) + +entry( + index = 76, + label = "Rn1cx_gamma", + group = "OR{Rn1c6_gamma, Rn1c7_gamma_short, Rn1c8_gamma_short}", + kinetics = None, +) + +entry( + index = 77, + label = "Rn1c6_gamma", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {6,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *4 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} {7,[S,D,T,B]} +5 *1 R!H u1 {4,[S,D,T,B]} +6 R!H ux r1 {1,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 78, + label = "Rn1c7_gamma_short", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {6,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *4 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} {8,[S,D,T,B]} +5 *1 R!H u1 {4,[S,D,T,B]} +6 R!H ux r1 {1,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H ux r1 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux r1 {4,[S,D,T,B]} {7,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 79, + label = "Rn1c8_gamma_short", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {6,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *4 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} {9,[S,D,T,B]} +5 *1 R!H u1 {4,[S,D,T,B]} +6 R!H ux r1 {1,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H ux r1 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux r1 {7,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {4,[S,D,T,B]} {8,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 80, + label = "Rn2cx_beta", + group = "OR{Rn2c4_beta, Rn2c5_beta_short, Rn2c6_beta_short, Rn2c7_beta_short, Rn2c8_beta_short}", + kinetics = None, +) + +entry( + index = 81, + label = "Rn2c4_beta", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {6,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} {6,[S,D,T,B]} +4 *4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *1 R!H u1 r0 {4,[S,D,T,B]} +6 R!H ux r1 {1,[S,D,T,B]} {3,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 82, + label = "Rn2c5_beta_short", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {6,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} {7,[S,D,T,B]} +4 *4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *1 R!H u1 r0 {4,[S,D,T,B]} +6 R!H ux r1 {1,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H ux r1 {3,[S,D,T,B]} {6,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 83, + label = "Rn2c5_beta_short_SS", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {6,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,S} {7,[S,D,T,B]} +4 *4 R!H ux {3,S} {5,S} +5 *1 R!H u1 r0 {4,S} +6 R!H ux r1 {1,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H ux r1 {3,[S,D,T,B]} {6,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 84, + label = "Rn2c6_beta_short", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {6,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} {8,[S,D,T,B]} +4 *4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *1 R!H u1 r0 {4,[S,D,T,B]} +6 R!H ux r1 {1,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H ux r1 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux r1 {3,[S,D,T,B]} {7,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 85, + label = "Rn2c7_beta_short", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {6,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} {9,[S,D,T,B]} +4 *4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *1 R!H u1 r0 {4,[S,D,T,B]} +6 R!H ux r1 {1,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H ux r1 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux r1 {7,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {3,[S,D,T,B]} {8,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 86, + label = "Rn2c8_beta_short", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {6,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} {10,[S,D,T,B]} +4 *4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *1 R!H u1 r0 {4,[S,D,T,B]} +6 R!H ux r1 {1,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H ux r1 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux r1 {7,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {8,[S,D,T,B]} {10,[S,D,T,B]} +10 R!H ux r1 {3,[S,D,T,B]} {9,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 87, + label = "Rn3cx_alpha", + group = "OR{Rn3c3_alpha_short, Rn3c4_alpha_short, Rn3c5_alpha_short, Rn3c6_alpha_short, Rn3c7_alpha_short, Rn3c8_alpha_short}", + kinetics = None, +) + +entry( + index = 88, + label = "Rn3c3_alpha_short", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {6,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} {6,[S,D,T,B]} +3 *5 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *4 R!H ux r0 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *1 R!H u1 r0 {4,[S,D,T,B]} +6 R!H ux r1 {1,[S,D,T,B]} {2,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 89, + label = "Rn3c4_alpha_short", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {6,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} {7,[S,D,T,B]} +3 *5 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *4 R!H ux r0 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *1 R!H u1 r0 {4,[S,D,T,B]} +6 R!H ux r1 {1,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H ux r1 {2,[S,D,T,B]} {6,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 90, + label = "Rn3c5_alpha_short", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {6,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} {8,[S,D,T,B]} +3 *5 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *4 R!H ux r0 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *1 R!H u1 r0 {4,[S,D,T,B]} +6 R!H ux r1 {1,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H ux r1 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux r1 {2,[S,D,T,B]} {7,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 91, + label = "Rn3c6_alpha_short", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T,B]} {6,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T,B]} {3,[S,D,T,B]} {9,[S,D,T,B]} +3 *5 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *4 R!H ux r0 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *1 R!H u1 r0 {4,[S,D,T,B]} +6 R!H ux r1 {1,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H ux r1 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux r1 {7,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {2,[S,D,T,B]} {8,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 92, + label = "Rn3c6ben_alpha_short", + group = +""" +1 *3 C u0 c0 r1 {2,B} {6,B} +2 *2 C u0 r1 {1,B} {3,[S,D,T,B]} {9,B} +3 *5 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *4 R!H ux r0 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *1 R!H u1 r0 {4,[S,D,T,B]} +6 C ux r1 {1,B} {7,B} +7 C ux r1 {6,B} {8,B} +8 C ux r1 {7,B} {9,B} +9 C ux r1 {2,B} {8,B} +""", + kinetics = None, +) + +entry( + index = 93, + label = "Rn3c6ben_alpha_short_MSS", + group = +""" +1 *3 C u0 c0 r1 {2,B} {6,B} +2 *2 C u0 r1 {1,B} {3,S} {9,B} +3 *5 R!H ux {2,S} {4,S} +4 *4 R!H ux r0 {3,S} {5,[S,D,T,B]} +5 *1 R!H u1 r0 {4,[S,D,T,B]} +6 C ux r1 {1,B} {7,B} +7 C ux r1 {6,B} {8,B} +8 C ux r1 {7,B} {9,B} +9 C ux r1 {2,B} {8,B} +""", + kinetics = None, +) + +entry( + index = 94, + label = "Rn3c6ben_alpha_short_SDS", + group = +""" +1 *3 C u0 c0 r1 {2,B} {6,B} +2 *2 C u0 r1 {1,B} {3,S} {9,B} +3 *5 R!H ux {2,S} {4,D} +4 *4 R!H ux r0 {3,D} {5,S} +5 *1 R!H u1 r0 {4,S} +6 C ux r1 {1,B} {7,B} +7 C ux r1 {6,B} {8,B} +8 C ux r1 {7,B} {9,B} +9 C ux r1 {2,B} {8,B} +""", + kinetics = None, +) + +entry( + index = 95, + label = "Rn3c7_alpha_short", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {6,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} {10,[S,D,T,B]} +3 *5 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *4 R!H ux r0 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *1 R!H u1 r0 {4,[S,D,T,B]} +6 R!H ux r1 {1,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H ux r1 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux r1 {7,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {8,[S,D,T,B]} {10,[S,D,T,B]} +10 R!H ux r1 {2,[S,D,T,B]} {9,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 96, + label = "Rn3c8_alpha_short", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {6,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} {11,[S,D,T,B]} +3 *5 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *4 R!H ux r0 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *1 R!H u1 r0 {4,[S,D,T,B]} +6 R!H ux r1 {1,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H ux r1 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux r1 {7,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {8,[S,D,T,B]} {10,[S,D,T,B]} +10 R!H ux r1 {9,[S,D,T,B]} {11,[S,D,T,B]} +11 R!H ux r1 {2,[S,D,T,B]} {10,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 97, + label = "Rn0c6_beta_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {6,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *4 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *1 R!H u1 r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 R!H ux r1 {1,[S,D,T,B]} {5,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 98, + label = "Rn0c6_beta_long_SS", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {6,S} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *4 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *1 R!H u1 r1 {4,[S,D,T,B]} {6,S} +6 R!H ux r1 {1,S} {5,S} +""", + kinetics = None, +) + +entry( + index = 99, + label = "Rn0c6_beta_long_SS_D", + group = +""" +1 *3 R!H u0 c0 r1 {2,D} {6,S} +2 *2 R!H u0 r1 {1,D} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *4 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *1 R!H u1 r1 {4,[S,D,T,B]} {6,S} +6 R!H ux r1 {1,S} {5,S} +""", + kinetics = None, +) + +entry( + index = 100, + label = "Rn0c6_beta_long_SS_D_HH", + group = +""" +1 *3 R!H u0 c0 r1 {2,D} {6,S} +2 *2 R!H u0 r1 {1,D} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *4 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *1 R!H u1 r1 {4,[S,D,T,B]} {6,S} +6 R!H ux r1 {1,S} {5,S} {7,S} {8,S} +7 H u0 {6,S} +8 H u0 {6,S} +""", + kinetics = None, +) + +entry( + index = 101, + label = "2-hydro-naphthalene", + group = +""" +1 *3 Cd u0 c0 r1 {2,D} {6,S} +2 *2 Cd u0 r1 {1,D} {3,S} +3 *5 Cb ux r1 {2,S} {4,B} +4 *4 Cb ux r1 {3,B} {5,S} +5 *1 C u1 r1 {4,S} {6,S} +6 C ux r1 {1,S} {5,S} {7,S} {8,S} +7 H u0 {6,S} +8 H u0 {6,S} +""", + kinetics = None, +) + +entry( + index = 102, + label = "Rn0c6_beta_long_SS_D_RH", + group = +""" +1 *3 R!H u0 c0 r1 {2,D} {6,S} +2 *2 R!H u0 r1 {1,D} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *4 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *1 R!H u1 r1 {4,[S,D,T,B]} {6,S} +6 R!H ux r1 {1,S} {5,S} {7,S} {8,S} +7 R!H u0 {6,S} +8 H u0 {6,S} +""", + kinetics = None, +) + +entry( + index = 103, + label = "Rn0c6_beta_long_SS_D_RR", + group = +""" +1 *3 R!H u0 c0 r1 {2,D} {6,S} +2 *2 R!H u0 r1 {1,D} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *4 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *1 R!H u1 r1 {4,[S,D,T,B]} {6,S} +6 R!H ux r1 {1,S} {5,S} {7,S} {8,S} +7 R!H u0 {6,S} +8 R!H u0 {6,S} +""", + kinetics = None, +) + +entry( + index = 104, + label = "Rn1c4_alpha_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {4,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *4 R!H ux r1 {1,[S,D,T,B]} {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *1 R!H u1 {4,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 105, + label = "Rn0c7_gamma_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {6,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *4 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *1 R!H u1 r1 {4,[S,D,T,B]} {7,[S,D,T,B]} +6 R!H ux r1 {1,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H ux r1 {5,[S,D,T,B]} {6,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 106, + label = "Rn0c7_gamma_long_SSS", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {6,S} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *4 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *1 R!H u1 r1 {4,[S,D,T,B]} {7,S} +6 R!H ux r1 {1,S} {7,S} +7 R!H ux r1 {5,S} {6,S} +""", + kinetics = None, +) + +entry( + index = 107, + label = "Rn0c7_gamma_long_SSS_D", + group = +""" +1 *3 R!H u0 c0 r1 {2,D} {6,S} +2 *2 R!H u0 r1 {1,D} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *4 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *1 R!H u1 r1 {4,[S,D,T,B]} {7,S} +6 R!H ux r1 {1,S} {7,S} +7 R!H ux r1 {5,S} {6,S} +""", + kinetics = None, +) + +entry( + index = 108, + label = "Rn0c7_gamma_long_SDS", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {6,S} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *4 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *1 R!H u1 r1 {4,[S,D,T,B]} {7,S} +6 R!H ux r1 {1,S} {7,D} +7 R!H ux r1 {5,S} {6,D} +""", + kinetics = None, +) + +entry( + index = 109, + label = "Rn0c7_gamma_long_SDS_D", + group = +""" +1 *3 R!H u0 c0 r1 {2,D} {6,S} +2 *2 R!H u0 r1 {1,D} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *4 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *1 R!H u1 r1 {4,[S,D,T,B]} {7,S} +6 R!H ux r1 {1,S} {7,D} +7 R!H ux r1 {5,S} {6,D} +""", + kinetics = None, +) + +entry( + index = 110, + label = "Rn1c5_beta_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {6,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *4 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} {6,[S,D,T,B]} +5 *1 R!H u1 {4,[S,D,T,B]} +6 R!H ux r1 {1,[S,D,T,B]} {4,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 111, + label = "Rn2c3_alpha_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {3,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {1,[S,D,T,B]} {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *1 R!H u1 r0 {4,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 112, + label = "R5_linear", + group = +""" +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *5 R!H ux {2,[S,D,T,B]} {4,[S,D]} +4 *2 [Cd,Ct,CO,N,CS,Cdd] u0 {3,[S,D]} {5,[D,T]} +5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {4,[D,T]} +""", + kinetics = None, + longDesc = +u""" +The ring being formed has 5 atoms in. +""", +) + +entry( + index = 113, + label = "R5_cyc5_beta", + group = +""" +1 *1 R!H u1 r1 {2,[S,D,T,B]} {6,[S,D,T,B]} +2 *4 R!H ux r1 {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D]} {7,[S,D,T,B]} +4 *2 [Cd,Ct,CO,N,CS,Cdd] u0 {3,[S,D]} {5,[D,T]} +5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {4,[D,T]} +6 R!H ux r1 {1,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H ux r1 {3,[S,D,T,B]} {6,[S,D,T,B]} +""", + kinetics = None, + longDesc = +u""" +The ring being formed has 5 atoms in. +""", +) + +entry( + index = 114, + label = "R5_SS", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} +5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {4,[D,T]} +""", + kinetics = None, + longDesc = +u""" +The ring being formed has 5 atoms in. +Starting at the radical site, the first two bonds are single, single. +""", +) + +entry( + index = 115, + label = "R5_SS_D", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 Cd u0 {3,S} {5,D} +5 *3 [Cd,Cdd] u0 c0 {4,D} +""", + kinetics = None, + longDesc = +u""" +The ring being formed has 5 atoms in. +Starting at the radical site, the first two bonds are single, single. +The multiple bond being attacked is a double bond (to another carbon). +""", +) + +entry( + index = 116, + label = "R5_CsCs_RR_D", + group = +""" +1 *1 Cs u1 {2,S} +2 *4 Cs u0 {1,S} {3,S} {6,S} {7,S} +3 *5 Cs u0 {2,S} {4,S} {8,S} {9,S} +4 *2 Cd u0 {3,S} {5,D} +5 *3 [Cd,Cdd] u0 c0 {4,D} +6 R u0 {2,S} +7 R u0 {2,S} +8 R u0 {3,S} +9 R u0 {3,S} +""", + kinetics = None, + longDesc = +u""" +The ring being formed has 5 carbon atoms. +Starting at the radical site, the first two bonds are single, single. +The multiple bond being attacked is a double bond (to another carbon). +""", +) + +entry( + index = 117, + label = "R5_CsCs_RH_D", + group = +""" +1 *1 Cs u1 {2,S} +2 *4 Cs u0 {1,S} {3,S} {6,S} {7,S} +3 *5 Cs u0 {2,S} {4,S} {8,S} {9,S} +4 *2 Cd u0 {3,S} {5,D} +5 *3 [Cd,Cdd] u0 c0 {4,D} +6 R u0 {2,S} +7 H u0 {2,S} +8 R u0 {3,S} +9 H u0 {3,S} +""", + kinetics = None, + longDesc = +u""" +The ring being formed has 5 carbon atoms. +Starting at the radical site, the first two bonds are single, single. +The multiple bond being attacked is a double bond (to another carbon). +""", +) + +entry( + index = 118, + label = "R5_CsCs_HH_D", + group = +""" +1 *1 Cs u1 {2,S} +2 *4 Cs u0 {1,S} {3,S} {6,S} {7,S} +3 *5 Cs u0 {2,S} {4,S} {8,S} {9,S} +4 *2 Cd u0 {3,S} {5,D} +5 *3 [Cd,Cdd] u0 c0 {4,D} +6 H u0 {2,S} +7 H u0 {2,S} +8 H u0 {3,S} +9 H u0 {3,S} +""", + kinetics = None, + longDesc = +u""" +The ring being formed has 5 carbon atoms. +Starting at the radical site, the first two bonds are single, single. +The multiple bond being attacked is a double bond (to another carbon). +""", +) + +entry( + index = 119, + label = "R5_SS_T", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 Ct u0 {3,S} {5,T} +5 *3 Ct u0 c0 {4,T} +""", + kinetics = None, + longDesc = +u""" +The ring being formed has 5 atoms in. +Starting at the radical site, the first two bonds are single, single. +The multiple bond being attacked is a triple bond (to another carbon). +""", +) + +entry( + index = 120, + label = "R5_SS_CO", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 CO u0 {3,S} {5,D} +5 *3 O2d u0 c0 {4,D} +""", + kinetics = None, + longDesc = +u""" +The ring being formed has 5 atoms in. +Starting at the radical site, the first two bonds are single, single. +The multiple bond being attacked is a C=O bond. +""", +) + +entry( + index = 121, + label = "R5_SS_CS", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 CS u0 {3,S} {5,D} +5 *3 S2d u0 c0 {4,D} +""", + kinetics = None, +) + +entry( + index = 122, + label = "Cs-R5_SS_CS", + group = +""" +1 *1 Cs u1 {2,S} {6,S} +2 *4 R!H u0 {1,S} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 CS u0 {3,S} {5,D} +5 *3 S2d u0 c0 {4,D} +6 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 123, + label = "H2-R5_SS_CS", + group = +""" +1 *1 Cs u1 {2,S} {6,S} {7,S} +2 *4 R!H u0 {1,S} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 CS u0 {3,S} {5,D} +5 *3 S2d u0 c0 {4,D} +6 H u0 {1,S} +7 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 124, + label = "R5_SM", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} +3 *5 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} +4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} +5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {4,[D,T]} +""", + kinetics = None, +) + +entry( + index = 125, + label = "R5_SD", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 Cd u0 {1,S} {3,D} +3 *5 Cd u0 {2,D} {4,S} +4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} +5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {4,[D,T]} +""", + kinetics = None, + longDesc = +u""" +The ring being formed has 5 atoms in. +Starting at the radical site, the first two bonds are single, then double. (The next is a single) +""", +) + +entry( + index = 126, + label = "R5_SD_D", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 Cd u0 {1,S} {3,D} +3 *5 Cd u0 {2,D} {4,S} +4 *2 Cd u0 {3,S} {5,D} +5 *3 [Cd,Cdd] u0 c0 {4,D} +""", + kinetics = None, + longDesc = +u""" +The ring being formed has 5 atoms in. +Starting at the radical site, the first two bonds are single, then double. (The next is a single) +The multiple bond being attacked is a double bond (to another carbon). +""", +) + +entry( + index = 127, + label = "R5_SD_T", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 Cd u0 {1,S} {3,D} +3 *5 Cd u0 {2,D} {4,S} +4 *2 Ct u0 {3,S} {5,T} +5 *3 Ct u0 c0 {4,T} +""", + kinetics = None, + longDesc = +u""" +The ring being formed has 5 atoms in. +Starting at the radical site, the first two bonds are single, then double. (The next is a single) +The multiple bond being attacked is a triple bond (to another carbon). +""", +) + +entry( + index = 128, + label = "R5_SD_CO", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 Cd u0 {1,S} {3,D} +3 *5 Cd u0 {2,D} {4,S} +4 *2 CO u0 {3,S} {5,D} +5 *3 O2d u0 c0 {4,D} +""", + kinetics = None, + longDesc = +u""" +The ring being formed has 5 atoms in. +Starting at the radical site, the first two bonds are single, then double. (The next is a single) +The multiple bond being attacked is a C=O bond. +""", +) + +entry( + index = 129, + label = "R5_SD_CS", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 Cd u0 {1,S} {3,D} +3 *5 Cd u0 {2,D} {4,S} +4 *2 CS u0 {3,S} {5,D} +5 *3 S2d u0 c0 {4,D} +""", + kinetics = None, +) + +entry( + index = 130, + label = "R5_ST", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 Ct u0 {1,S} {3,T} +3 *5 Ct u0 {2,T} {4,S} +4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} +5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {4,[D,T]} +""", + kinetics = None, + longDesc = +u""" +The ring being formed has 5 atoms in. +Starting at the radical site, the first two bonds are single, then triple. (The next is a single) +""", +) + +entry( + index = 131, + label = "R5_ST_D", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 Ct u0 {1,S} {3,T} +3 *5 Ct u0 {2,T} {4,S} +4 *2 Cd u0 {3,S} {5,D} +5 *3 [Cd,Cdd] u0 c0 {4,D} +""", + kinetics = None, + longDesc = +u""" +The ring being formed has 5 atoms in. +Starting at the radical site, the first two bonds are single, then triple. (The next is a single) +The multiple bond being attacked is a double bond (to another carbon). +""", +) + +entry( + index = 132, + label = "R5_ST_T", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 Ct u0 {1,S} {3,T} +3 *5 Ct u0 {2,T} {4,S} +4 *2 Ct u0 {3,S} {5,T} +5 *3 Ct u0 c0 {4,T} +""", + kinetics = None, + longDesc = +u""" +The ring being formed has 5 atoms in. +Starting at the radical site, the first two bonds are single, then triple. (The next is a single) +The multiple bond being attacked is a triple bond (to another carbon). +""", +) + +entry( + index = 133, + label = "R5_ST_CO", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 Ct u0 {1,S} {3,T} +3 *5 Ct u0 {2,T} {4,S} +4 *2 CO u0 {3,S} {5,D} +5 *3 O2d u0 c0 {4,D} +""", + kinetics = None, + longDesc = +u""" +The ring being formed has 5 atoms in. +Starting at the radical site, the first two bonds are single, then triple. (The next is a single) +The multiple bond being attacked is a C=O bond. +""", +) + +entry( + index = 134, + label = "R5_ST_CS", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 Ct u0 {1,S} {3,T} +3 *5 Ct u0 {2,T} {4,S} +4 *2 CS u0 {3,S} {5,D} +5 *3 S2d u0 c0 {4,D} +""", + kinetics = None, +) + +entry( + index = 135, + label = "R5_SB", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 Cb u0 {1,S} {3,B} +3 *5 Cb u0 {2,B} {4,S} +4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} +5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {4,[D,T]} +""", + kinetics = None, +) + +entry( + index = 136, + label = "R5_MS", + group = +""" +1 *1 [Cd,Ct,Cb] u1 {2,[D,T,B]} +2 *4 [Cd,Ct,Cb] u0 {1,[D,T,B]} {3,S} +3 *5 R!H u0 {2,S} {4,[S,D]} +4 *2 [Cd,Ct,CO,N,CS,Cdd] u0 {3,[S,D]} {5,[D,T]} +5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {4,[D,T]} +""", + kinetics = None, +) + +entry( + index = 137, + label = "R5_DS", + group = +""" +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} +5 *3 [Cd,Cdd,Ct,O2d,S2d,N] u0 c0 {4,[D,T]} +""", + kinetics = None, + longDesc = +u""" +The ring being formed has 5 atoms in. +Starting at the radical site, the first two bonds are double, then single. (The next is a single) +""", +) + +entry( + index = 138, + label = "R5_DS_D", + group = +""" +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 Cd u0 {3,S} {5,D} +5 *3 [Cd,Cdd] u0 c0 {4,D} +""", + kinetics = None, + longDesc = +u""" +The ring being formed has 5 atoms in. +Starting at the radical site, the first two bonds are double, then single. (The next is a single) +The multiple bond being attacked is a double bond (to another carbon). +""", +) + +entry( + index = 139, + label = "R5_DS_T", + group = +""" +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 Ct u0 {3,S} {5,T} +5 *3 Ct u0 c0 {4,T} +""", + kinetics = None, + longDesc = +u""" +The ring being formed has 5 atoms in. +Starting at the radical site, the first two bonds are double, then single. (The next is a single) +The multiple bond being attacked is a triple bond (to another carbon). +""", +) + +entry( + index = 140, + label = "R5_DS_CO", + group = +""" +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 CO u0 {3,S} {5,D} +5 *3 O2d u0 c0 {4,D} +""", + kinetics = None, + longDesc = +u""" +The ring being formed has 5 atoms in. +Starting at the radical site, the first two bonds are double, then single. (The next is a single) +The multiple bond being attacked is a C=O bond. +""", +) + +entry( + index = 141, + label = "R5_DS_CS", + group = +""" +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 CS u0 {3,S} {5,D} +5 *3 S2d u0 c0 {4,D} +""", + kinetics = None, +) + +entry( + index = 142, + label = "R5_TS", + group = +""" +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} +5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {4,[D,T]} +""", + kinetics = None, + longDesc = +u""" +The ring being formed has 5 atoms in. +Starting at the radical site, the first two bonds are triple, then single. (The next is a single) +""", +) + +entry( + index = 143, + label = "R5_TS_D", + group = +""" +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 Cd u0 {3,S} {5,D} +5 *3 [Cd,Cdd] u0 c0 {4,D} +""", + kinetics = None, + longDesc = +u""" +The ring being formed has 5 atoms in. +Starting at the radical site, the first two bonds are triple, then single. (The next is a single) +The multiple bond being attacked is a double bond (to another carbon). +""", +) + +entry( + index = 144, + label = "R5_TS_T", + group = +""" +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 Ct u0 {3,S} {5,T} +5 *3 Ct u0 c0 {4,T} +""", + kinetics = None, + longDesc = +u""" +The ring being formed has 5 atoms in. +Starting at the radical site, the first two bonds are triple, then single. (The next is a single) +The multiple bond being attacked is a triple bond (to another carbon). +""", +) + +entry( + index = 145, + label = "R5_TS_CO", + group = +""" +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 CO u0 {3,S} {5,D} +5 *3 O2d u0 c0 {4,D} +""", + kinetics = None, + longDesc = +u""" +The ring being formed has 5 atoms in. +Starting at the radical site, the first two bonds are triple, then single. (The next is a single) +The multiple bond being attacked is a C=O bond. +""", +) + +entry( + index = 146, + label = "R5_BS", + group = +""" +1 *1 Cb u1 {2,B} +2 *4 Cb u0 {1,B} {3,S} +3 *5 R!H u0 {2,S} {4,[S,D]} +4 *2 [Cd,Ct,CO,N,CS,Cdd] u0 {3,[S,D]} {5,[D,T]} +5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {4,[D,T]} +""", + kinetics = None, +) + +entry( + index = 147, + label = "R5_MM", + group = +""" +1 *1 [Cd,Cb] u1 {2,[D,B]} +2 *4 [Cdd,Cbf] u0 {1,[D,B]} {3,[D,B]} +3 *5 [Cd,Cb] u0 {2,[D,B]} {4,S} +4 *2 [Cd,Ct,CO,N,CS] u0 {3,S} {5,[D,T]} +5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {4,[D,T]} +""", + kinetics = None, +) + +entry( + index = 148, + label = "R6plus", + group = "OR{R6, R7, R8, R9, R10, R11, R12, R13}", + kinetics = None, +) + +entry( + index = 149, + label = "R6", + group = +""" +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *5 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *2 R!H u0 {4,[S,D,T,B]} {6,[D,T,B]} +6 *3 R!H u0 c0 {5,[D,T,B]} +""", + kinetics = None, +) + +entry( + index = 150, + label = "R6_cyclic", + group = "OR{Rn0cx_epsilon, Rn1cx_delta, Rn2cx_gamma, Rn3cx_beta, Rn4cx_alpha, Rn0c7_beta_long, Rn1c5_alpha_long, Rn0c8_gamma_long, Rn1c6_beta_long, Rn2c4_alpha_long, Rn1c7_gamma_long, Rn2c5_beta_long, Rn3c3_alpha_long}", + kinetics = None, +) + +entry( + index = 151, + label = "Rn0cx_epsilon", + group = "OR{Rn0c10_epsilon}", + kinetics = None, +) + +entry( + index = 152, + label = "Rn0c10_epsilon", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {7,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *6 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *4 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *1 R!H u1 r1 {5,[S,D,T,B]} {10,[S,D,T,B]} +7 R!H ux r1 {1,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux r1 {7,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {8,[S,D,T,B]} {10,[S,D,T,B]} +10 R!H ux r1 {6,[S,D,T,B]} {9,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 153, + label = "Rn0c10_epsilon_SDSDS", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {7,S} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *6 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *4 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *1 R!H u1 r1 {5,[S,D,T,B]} {10,S} +7 R!H ux r1 {1,S} {8,D} +8 R!H ux r1 {7,D} {9,S} +9 R!H ux r1 {8,S} {10,D} +10 R!H ux r1 {6,S} {9,D} +""", + kinetics = None, +) + +entry( + index = 154, + label = "Rn0c10_epsilon_SDSDS_D", + group = +""" +1 *3 R!H u0 c0 r1 {2,D} {7,S} +2 *2 R!H u0 r1 {1,D} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *6 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *4 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *1 R!H u1 r1 {5,[S,D,T,B]} {10,S} +7 R!H ux r1 {1,S} {8,D} +8 R!H ux r1 {7,D} {9,S} +9 R!H ux r1 {8,S} {10,D} +10 R!H ux r1 {6,S} {9,D} +""", + kinetics = None, +) + +entry( + index = 155, + label = "Rn1cx_delta", + group = "OR{Rn1c8_delta}", + kinetics = None, +) + +entry( + index = 156, + label = "Rn1c8_delta", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {7,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *6 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *4 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} {9,[S,D,T,B]} +6 *1 R!H u1 {5,[S,D,T,B]} +7 R!H ux r1 {1,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux r1 {7,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {5,[S,D,T,B]} {8,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 157, + label = "Rn2cx_gamma", + group = "OR{Rn2c6_gamma, Rn2c7_gamma_short, Rn2c8_gamma_short}", + kinetics = None, +) + +entry( + index = 158, + label = "Rn2c6_gamma", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {7,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *6 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} {8,[S,D,T,B]} +5 *4 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *1 R!H u1 r0 {5,[S,D,T,B]} +7 R!H ux r1 {1,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux r1 {4,[S,D,T,B]} {7,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 159, + label = "Rn2c7_gamma_short", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {7,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *6 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} {9,[S,D,T,B]} +5 *4 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *1 R!H u1 r0 {5,[S,D,T,B]} +7 R!H ux r1 {1,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux r1 {7,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {4,[S,D,T,B]} {8,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 160, + label = "Rn2c8_gamma_short", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {7,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *6 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} {10,[S,D,T,B]} +5 *4 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *1 R!H u1 r0 {5,[S,D,T,B]} +7 R!H ux r1 {1,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux r1 {7,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {8,[S,D,T,B]} {10,[S,D,T,B]} +10 R!H ux r1 {4,[S,D,T,B]} {9,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 161, + label = "Rn3cx_beta", + group = "OR{Rn3c4_beta, Rn3c5_beta_short, Rn3c6_beta_short, Rn3c7_beta_short, Rn3c8_beta_short}", + kinetics = None, +) + +entry( + index = 162, + label = "Rn3c4_beta", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {7,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} {7,[S,D,T,B]} +4 *6 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *4 R!H ux r0 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *1 R!H u1 r0 {5,[S,D,T,B]} +7 R!H ux r1 {1,[S,D,T,B]} {3,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 163, + label = "Rn3c5_beta_short", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {7,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} {8,[S,D,T,B]} +4 *6 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *4 R!H ux r0 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *1 R!H u1 r0 {5,[S,D,T,B]} +7 R!H ux r1 {1,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux r1 {3,[S,D,T,B]} {7,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 164, + label = "Rn3c6_beta_short", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {7,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} {9,[S,D,T,B]} +4 *6 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *4 R!H ux r0 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *1 R!H u1 r0 {5,[S,D,T,B]} +7 R!H ux r1 {1,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux r1 {7,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {3,[S,D,T,B]} {8,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 165, + label = "Rn3c7_beta_short", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {7,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} {10,[S,D,T,B]} +4 *6 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *4 R!H ux r0 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *1 R!H u1 r0 {5,[S,D,T,B]} +7 R!H ux r1 {1,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux r1 {7,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {8,[S,D,T,B]} {10,[S,D,T,B]} +10 R!H ux r1 {3,[S,D,T,B]} {9,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 166, + label = "Rn3c8_beta_short", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {7,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} {11,[S,D,T,B]} +4 *6 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *4 R!H ux r0 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *1 R!H u1 r0 {5,[S,D,T,B]} +7 R!H ux r1 {1,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux r1 {7,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {8,[S,D,T,B]} {10,[S,D,T,B]} +10 R!H ux r1 {9,[S,D,T,B]} {11,[S,D,T,B]} +11 R!H ux r1 {3,[S,D,T,B]} {10,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 167, + label = "Rn4cx_alpha", + group = "OR{Rn4c3_alpha_short, Rn4c4_alpha_short, Rn4c5_alpha_short, Rn4c6_alpha_short, Rn4c7_alpha_short, Rn4c8_alpha_short}", + kinetics = None, +) + +entry( + index = 168, + label = "Rn4c3_alpha_short", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {7,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} {7,[S,D,T,B]} +3 *5 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *6 R!H ux r0 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *4 R!H ux r0 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *1 R!H u1 r0 {5,[S,D,T,B]} +7 R!H ux r1 {1,[S,D,T,B]} {2,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 169, + label = "Rn4c4_alpha_short", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {7,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} {8,[S,D,T,B]} +3 *5 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *6 R!H ux r0 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *4 R!H ux r0 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *1 R!H u1 r0 {5,[S,D,T,B]} +7 R!H ux r1 {1,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux r1 {2,[S,D,T,B]} {7,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 170, + label = "Rn4c5_alpha_short", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {7,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} {9,[S,D,T,B]} +3 *5 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *6 R!H ux r0 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *4 R!H ux r0 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *1 R!H u1 r0 {5,[S,D,T,B]} +7 R!H ux r1 {1,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux r1 {7,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {2,[S,D,T,B]} {8,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 171, + label = "Rn4c6_alpha_short", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T,B]} {7,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T,B]} {3,[S,D,T,B]} {10,[S,D,T,B]} +3 *5 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *6 R!H ux r0 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *4 R!H ux r0 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *1 R!H u1 r0 {5,[S,D,T,B]} +7 R!H ux r1 {1,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux r1 {7,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {8,[S,D,T,B]} {10,[S,D,T,B]} +10 R!H ux r1 {2,[S,D,T,B]} {9,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 172, + label = "Rn4c6ben_alpha_short", + group = +""" +1 *3 C u0 c0 r1 {2,B} {7,B} +2 *2 C u0 r1 {1,B} {3,[S,D,T,B]} {10,B} +3 *5 C ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *6 C ux r0 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *4 C ux r0 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *1 C u1 r0 {5,[S,D,T,B]} +7 C ux r1 {1,B} {8,B} +8 C ux r1 {7,B} {9,B} +9 C ux r1 {8,B} {10,B} +10 C ux r1 {2,B} {9,B} +""", + kinetics = None, +) + +entry( + index = 173, + label = "Rn4c6ben_alpha_short_SDSS", + group = +""" +1 *3 C u0 c0 r1 {2,B} {7,B} +2 *2 C u0 r1 {1,B} {3,S} {10,B} +3 *5 C ux {2,S} {4,S} +4 *6 C ux r0 {3,S} {5,D} +5 *4 C ux r0 {4,D} {6,S} +6 *1 C u1 r0 {5,S} +7 C ux r1 {1,B} {8,B} +8 C ux r1 {7,B} {9,B} +9 C ux r1 {8,B} {10,B} +10 C ux r1 {2,B} {9,B} +""", + kinetics = None, +) + +entry( + index = 174, + label = "Rn4c6ben_alpha_short_DSDS", + group = +""" +1 *3 C u0 c0 r1 {2,B} {7,B} +2 *2 C u0 r1 {1,B} {3,S} {10,B} +3 *5 C ux {2,S} {4,D} +4 *6 C ux r0 {3,D} {5,S} +5 *4 C ux r0 {4,S} {6,D} +6 *1 C u1 r0 {5,D} +7 C ux r1 {1,B} {8,B} +8 C ux r1 {7,B} {9,B} +9 C ux r1 {8,B} {10,B} +10 C ux r1 {2,B} {9,B} +""", + kinetics = None, +) + +entry( + index = 175, + label = "Rn4c7_alpha_short", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {7,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} {11,[S,D,T,B]} +3 *5 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *6 R!H ux r0 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *4 R!H ux r0 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *1 R!H u1 r0 {5,[S,D,T,B]} +7 R!H ux r1 {1,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux r1 {7,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {8,[S,D,T,B]} {10,[S,D,T,B]} +10 R!H ux r1 {9,[S,D,T,B]} {11,[S,D,T,B]} +11 R!H ux r1 {2,[S,D,T,B]} {10,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 176, + label = "Rn4c8_alpha_short", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {7,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} {12,[S,D,T,B]} +3 *5 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *6 R!H ux r0 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *4 R!H ux r0 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *1 R!H u1 r0 {5,[S,D,T,B]} +7 R!H ux r1 {1,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux r1 {7,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {8,[S,D,T,B]} {10,[S,D,T,B]} +10 R!H ux r1 {9,[S,D,T,B]} {11,[S,D,T,B]} +11 R!H ux r1 {10,[S,D,T,B]} {12,[S,D,T,B]} +12 R!H ux r1 {2,[S,D,T,B]} {11,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 177, + label = "Rn0c7_beta_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {7,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *6 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *4 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *1 R!H u1 r1 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H ux r1 {1,[S,D,T,B]} {6,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 178, + label = "Rn0c7_beta_long_SS", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {7,S} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *6 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *4 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *1 R!H u1 r1 {5,[S,D,T,B]} {7,S} +7 R!H ux r1 {1,S} {6,S} +""", + kinetics = None, +) + +entry( + index = 179, + label = "Rn0c7_beta_long_SS_D", + group = +""" +1 *3 R!H u0 c0 r1 {2,D} {7,S} +2 *2 R!H u0 r1 {1,D} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *6 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *4 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *1 R!H u1 r1 {5,[S,D,T,B]} {7,S} +7 R!H ux r1 {1,S} {6,S} +""", + kinetics = None, +) + +entry( + index = 180, + label = "Rn1c5_alpha_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {5,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *6 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *4 R!H ux r1 {1,[S,D,T,B]} {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *1 R!H u1 {5,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 181, + label = "Rn1c5_alpha_long_indene", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {5,[S,D]} +2 *2 R!H u0 r1 {1,[D,T]} {3,S} +3 *5 R!H ux r1 {2,S} {4,B} +4 *6 R!H ux r1 {3,B} {5,S} +5 *4 R!H ux r1 {1,[S,D]} {4,S} {6,[S,D]} +6 *1 R!H u1 {5,[S,D]} +""", + kinetics = None, +) + +entry( + index = 182, + label = "Rn0c8_gamma_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {7,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *6 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *4 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *1 R!H u1 r1 {5,[S,D,T,B]} {8,[S,D,T,B]} +7 R!H ux r1 {1,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux r1 {6,[S,D,T,B]} {7,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 183, + label = "Rn1c6_beta_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {7,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *6 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *4 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} {7,[S,D,T,B]} +6 *1 R!H u1 {5,[S,D,T,B]} +7 R!H ux r1 {1,[S,D,T,B]} {5,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 184, + label = "Rn2c4_alpha_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {4,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *6 R!H ux r1 {1,[S,D,T,B]} {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *4 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *1 R!H u1 r0 {5,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 185, + label = "Rn1c7_gamma_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {7,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *6 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *4 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} {8,[S,D,T,B]} +6 *1 R!H u1 {5,[S,D,T,B]} +7 R!H ux r1 {1,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 186, + label = "Rn2c5_beta_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {7,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *6 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} {7,[S,D,T,B]} +5 *4 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *1 R!H u1 r0 {5,[S,D,T,B]} +7 R!H ux r1 {1,[S,D,T,B]} {4,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 187, + label = "Rn2c5_beta_long_SS", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {7,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *6 R!H ux r1 {3,[S,D,T,B]} {5,S} {7,[S,D,T,B]} +5 *4 R!H ux {4,S} {6,S} +6 *1 R!H u1 r0 {5,S} +7 R!H ux r1 {1,[S,D,T,B]} {4,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 188, + label = "Rn3c3_alpha_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {3,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {1,[S,D,T,B]} {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *6 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *4 R!H ux r0 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *1 R!H u1 r0 {5,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 189, + label = "R6_linear", + group = +""" +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *5 R!H ux {3,[S,D,T,B]} {5,[S,D]} +5 *2 [Cd,Ct,CO,N,CS,Cdd] u0 {4,[S,D]} {6,[D,T]} +6 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {5,[D,T]} +""", + kinetics = None, +) + +entry( + index = 190, + label = "R6_RSR", + group = +""" +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H u0 {1,[S,D,T,B]} {3,S} +3 *6 R!H u0 {2,S} {4,[S,D,T,B]} +4 *5 R!H u0 {3,[S,D,T,B]} {5,S} +5 *2 [Cd,Ct,CO,N,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {5,[D,T]} +""", + kinetics = None, +) + +entry( + index = 191, + label = "R6_SSR", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 R!H u0 {2,S} {4,[S,D,T,B]} +4 *5 R!H u0 {3,[S,D,T,B]} {5,S} +5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {5,[D,T]} +""", + kinetics = None, +) + +entry( + index = 192, + label = "R6_SSS", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {5,[D,T]} +""", + kinetics = None, +) + +entry( + index = 193, + label = "R6_SSS_D", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 Cd u0 {4,S} {6,D} +6 *3 [Cd,Cdd] u0 c0 {5,D} +""", + kinetics = None, +) + +entry( + index = 194, + label = "R6_CsCsCs_RR_D", + group = +""" +1 *1 Cs u1 {2,S} +2 *4 Cs u0 {1,S} {3,S} {7,S} {8,S} +3 *6 Cs u0 {2,S} {4,S} {9,S} {10,S} +4 *5 Cs u0 {3,S} {5,S} {11,S} {12,S} +5 *2 Cd u0 {4,S} {6,D} +6 *3 [Cd,Cdd] u0 c0 {5,D} +7 R u0 {2,S} +8 R u0 {2,S} +9 R u0 {3,S} +10 R u0 {3,S} +11 R u0 {4,S} +12 R u0 {4,S} +""", + kinetics = None, + longDesc = +u""" +The ring being formed has 6 carbon atoms. +Starting at the radical site, the first two bonds are single, single. +The multiple bond being attacked is a double bond (to another carbon). +""", +) + +entry( + index = 195, + label = "R6_CsCsCs_RH_D", + group = +""" +1 *1 Cs u1 {2,S} +2 *4 Cs u0 {1,S} {3,S} {7,S} {8,S} +3 *6 Cs u0 {2,S} {4,S} {9,S} {10,S} +4 *5 Cs u0 {3,S} {5,S} {11,S} {12,S} +5 *2 Cd u0 {4,S} {6,D} +6 *3 [Cd,Cdd] u0 c0 {5,D} +7 R u0 {2,S} +8 H u0 {2,S} +9 R u0 {3,S} +10 H u0 {3,S} +11 R u0 {4,S} +12 H u0 {4,S} +""", + kinetics = None, + longDesc = +u""" +The ring being formed has 6 carbon atoms. +Starting at the radical site, the first two bonds are single, single. +The multiple bond being attacked is a double bond (to another carbon). +""", +) + +entry( + index = 196, + label = "R6_CsCsCs_HH_D", + group = +""" +1 *1 Cs u1 {2,S} +2 *4 Cs u0 {1,S} {3,S} {7,S} {8,S} +3 *6 Cs u0 {2,S} {4,S} {9,S} {10,S} +4 *5 Cs u0 {3,S} {5,S} {11,S} {12,S} +5 *2 Cd u0 {4,S} {6,D} +6 *3 [Cd,Cdd] u0 c0 {5,D} +7 H u0 {2,S} +8 H u0 {2,S} +9 H u0 {3,S} +10 H u0 {3,S} +11 H u0 {4,S} +12 H u0 {4,S} +""", + kinetics = None, + longDesc = +u""" +The ring being formed has 6 carbon atoms. +Starting at the radical site, the first two bonds are single, single. +The multiple bond being attacked is a double bond (to another carbon). +""", +) + +entry( + index = 197, + label = "R6_SSS_T", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 Ct u0 {4,S} {6,T} +6 *3 Ct u0 c0 {5,T} +""", + kinetics = None, +) + +entry( + index = 198, + label = "R6_SSS_CO", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 CO u0 {4,S} {6,D} +6 *3 O2d u0 c0 {5,D} +""", + kinetics = None, +) + +entry( + index = 199, + label = "R6_SSM", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {5,[D,T]} +""", + kinetics = None, +) + +entry( + index = 200, + label = "R6_SSM_D", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *2 Cd u0 {4,S} {6,D} +6 *3 [Cd,Cdd] u0 c0 {5,D} +""", + kinetics = None, +) + +entry( + index = 201, + label = "R6_SSM_T", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *2 Ct u0 {4,S} {6,T} +6 *3 Ct u0 c0 {5,T} +""", + kinetics = None, +) + +entry( + index = 202, + label = "R6_SSM_CO", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *2 CO u0 {4,S} {6,D} +6 *3 O2d u0 c0 {5,D} +""", + kinetics = None, +) + +entry( + index = 203, + label = "R6_SSM_CS", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *2 CS u0 {4,S} {6,D} +6 *3 S2d u0 c0 {5,D} +""", + kinetics = None, +) + +entry( + index = 204, + label = "R6_MSR", + group = +""" +1 *1 [Cd,Ct,Cb] u1 {2,[D,T,B]} +2 *4 [Cd,Ct,Cb] u0 {1,[D,T,B]} {3,S} +3 *6 R!H u0 {2,S} {4,[S,D,T,B]} +4 *5 R!H u0 {3,[S,D,T,B]} {5,S} +5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {5,[D,T]} +""", + kinetics = None, +) + +entry( + index = 205, + label = "R6_DSR", + group = +""" +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 R!H u0 {2,S} {4,[S,D,T,B]} +4 *5 R!H u0 {3,[S,D,T,B]} {5,S} +5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {5,[D,T]} +""", + kinetics = None, +) + +entry( + index = 206, + label = "R6_DSS", + group = +""" +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {5,[D,T]} +""", + kinetics = None, +) + +entry( + index = 207, + label = "R6_DSS_D", + group = +""" +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 Cd u0 {4,S} {6,D} +6 *3 [Cd,Cdd] u0 c0 {5,D} +""", + kinetics = None, +) + +entry( + index = 208, + label = "R6_DSS_T", + group = +""" +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 Ct u0 {4,S} {6,T} +6 *3 Ct u0 c0 {5,T} +""", + kinetics = None, +) + +entry( + index = 209, + label = "R6_DSS_CO", + group = +""" +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 CO u0 {4,S} {6,D} +6 *3 O2d u0 c0 {5,D} +""", + kinetics = None, +) + +entry( + index = 210, + label = "R6_DSM", + group = +""" +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {5,[D,T]} +""", + kinetics = None, +) + +entry( + index = 211, + label = "R6_DSM_D", + group = +""" +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *2 Cd u0 {4,S} {6,D} +6 *3 [Cd,Cdd] u0 c0 {5,D} +""", + kinetics = None, +) + +entry( + index = 212, + label = "R6_DSB_D", + group = +""" +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 Cb u0 {2,S} {4,B} +4 *5 Cb u0 {3,B} {5,S} +5 *2 Cd u0 {4,S} {6,D} +6 *3 [Cd,Cdd] u0 c0 {5,D} +""", + kinetics = None, +) + +entry( + index = 213, + label = "R6_DSM_T", + group = +""" +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *2 Ct u0 {4,S} {6,T} +6 *3 Ct u0 c0 {5,T} +""", + kinetics = None, +) + +entry( + index = 214, + label = "R6_DSB_T", + group = +""" +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 Cb u0 {2,S} {4,B} +4 *5 Cb u0 {3,B} {5,S} +5 *2 Ct u0 {4,S} {6,T} +6 *3 Ct u0 c0 {5,T} +""", + kinetics = None, +) + +entry( + index = 215, + label = "R6_DSM_CO", + group = +""" +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *2 CO u0 {4,S} {6,D} +6 *3 O2d u0 c0 {5,D} +""", + kinetics = None, +) + +entry( + index = 216, + label = "R6_DSM_CS", + group = +""" +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *2 CS u0 {4,S} {6,D} +6 *3 S2d u0 c0 {5,D} +""", + kinetics = None, +) + +entry( + index = 217, + label = "R6_TSR", + group = +""" +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 R!H u0 {2,S} {4,[S,D,T,B]} +4 *5 R!H u0 {3,[S,D,T,B]} {5,S} +5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {5,[D,T]} +""", + kinetics = None, +) + +entry( + index = 218, + label = "R6_TSS", + group = +""" +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {5,[D,T]} +""", + kinetics = None, +) + +entry( + index = 219, + label = "R6_TSS_D", + group = +""" +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 Cd u0 {4,S} {6,D} +6 *3 [Cd,Cdd] u0 c0 {5,D} +""", + kinetics = None, +) + +entry( + index = 220, + label = "R6_TSS_T", + group = +""" +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 Ct u0 {4,S} {6,T} +6 *3 Ct u0 c0 {5,T} +""", + kinetics = None, +) + +entry( + index = 221, + label = "R6_TSS_CO", + group = +""" +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 CO u0 {4,S} {6,D} +6 *3 O2d u0 c0 {5,D} +""", + kinetics = None, +) + +entry( + index = 222, + label = "R6_TSS_CS", + group = +""" +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 CS u0 {4,S} {6,D} +6 *3 S2d u0 c0 {5,D} +""", + kinetics = None, +) + +entry( + index = 223, + label = "R6_TSM", + group = +""" +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {5,[D,T]} +""", + kinetics = None, +) + +entry( + index = 224, + label = "R6_TSM_D", + group = +""" +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *2 Cd u0 {4,S} {6,D} +6 *3 [Cd,Cdd] u0 c0 {5,D} +""", + kinetics = None, +) + +entry( + index = 225, + label = "R6_TSM_T", + group = +""" +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *2 Ct u0 {4,S} {6,T} +6 *3 Ct u0 c0 {5,T} +""", + kinetics = None, +) + +entry( + index = 226, + label = "R6_TSM_CO", + group = +""" +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *2 CO u0 {4,S} {6,D} +6 *3 O2d u0 c0 {5,D} +""", + kinetics = None, +) + +entry( + index = 227, + label = "R6_TSM_CS", + group = +""" +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *2 CS u0 {4,S} {6,D} +6 *3 S2d u0 c0 {5,D} +""", + kinetics = None, +) + +entry( + index = 228, + label = "R6_MSR_D", + group = +""" +1 *1 [Cd,Ct,Cb] u1 {2,[D,T,B]} +2 *4 [Cd,Ct,Cb] u0 {1,[D,T,B]} {3,S} +3 *6 R!H u0 {2,S} {4,D} +4 *5 R!H u0 {3,D} {5,S} +5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {5,[D,T]} +""", + kinetics = None, +) + +entry( + index = 229, + label = "R6_SMS", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} +3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} +4 *5 R!H u0 {3,S} {5,[S,D]} +5 *2 [Cd,Ct,CO,N,CS,Cdd] u0 {4,[S,D]} {6,[D,T]} +6 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {5,[D,T]} +""", + kinetics = None, +) + +entry( + index = 230, + label = "R6_SMS_D", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} +3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} +4 *5 R!H u0 {3,S} {5,[S,D]} +5 *2 [Cd,Cdd] u0 {4,[S,D]} {6,D} +6 *3 [Cd,Cdd] u0 c0 {5,D} +""", + kinetics = None, +) + +entry( + index = 231, + label = "R6_SMS(M)S_D", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} +3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} +4 *5 R!H u0 {3,S} {5,S} {7,[D,T,B]} +5 *2 Cd u0 {4,S} {6,D} +6 *3 [Cd,Cdd] u0 c0 {5,D} +7 R!H u0 {4,[D,T,B]} +""", + kinetics = None, +) + +entry( + index = 232, + label = "R6_SDS_D", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 Cd u0 {1,S} {3,D} +3 *6 Cd u0 {2,D} {4,S} +4 *5 R!H u0 {3,S} {5,[S,D]} +5 *2 [Cd,Cdd] u0 {4,[S,D]} {6,D} +6 *3 [Cd,Cdd] u0 c0 {5,D} +""", + kinetics = None, +) + +entry( + index = 233, + label = "R6_SBS_D", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 [Cd,Ct,Cb] u0 {1,S} {3,B} +3 *6 [Cd,Ct,Cb] u0 {2,B} {4,S} +4 *5 R!H u0 {3,S} {5,[S,D]} +5 *2 [Cd,Cdd] u0 {4,[S,D]} {6,D} +6 *3 [Cd,Cdd] u0 c0 {5,D} +""", + kinetics = None, +) + +entry( + index = 234, + label = "R6_SMS_T", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} +3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 Ct u0 {4,S} {6,T} +6 *3 Ct u0 c0 {5,T} +""", + kinetics = None, +) + +entry( + index = 235, + label = "R6_SMS_CO", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} +3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 CO u0 {4,S} {6,D} +6 *3 O2d u0 c0 {5,D} +""", + kinetics = None, +) + +entry( + index = 236, + label = "R6_SMM", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 [Cd,Cb] u0 {1,S} {3,[D,B]} +3 *6 [Cdd,Cbf] u0 {2,[D,B]} {4,[D,B]} +4 *5 [Cd,Cb] u0 {3,[D,B]} {5,S} +5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} +6 *3 [Cd,Ct,O2d,S2d] u0 c0 {5,[D,T]} +""", + kinetics = None, +) + +entry( + index = 237, + label = "R7", + group = +""" +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *5 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *2 R!H u0 {5,[S,D,T,B]} {7,[D,T,B]} +7 *3 R!H u0 c0 {6,[D,T,B]} +""", + kinetics = None, +) + +entry( + index = 238, + label = "R7_cyclic", + group = "OR{Rn2cx_delta, Rn3cx_gamma, Rn4cx_beta, Rn5cx_alpha, Rn0c8_beta_long, Rn1c6_alpha_long, Rn1c7_beta_long, Rn2c5_alpha_long, Rn0c10_delta_long, Rn1c8_gamma_long, Rn2c6_beta_long, Rn3c4_alpha_long, Rn2c7_gamma_long, Rn3c5_beta_long, Rn4c3_alpha_long}", + kinetics = None, +) + +entry( + index = 239, + label = "Rn2cx_delta", + group = "OR{Rn2c8_delta}", + kinetics = None, +) + +entry( + index = 240, + label = "Rn2c8_delta", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {8,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *6 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} {10,[S,D,T,B]} +6 *4 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *1 R!H u1 r0 {6,[S,D,T,B]} +8 R!H ux r1 {1,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {8,[S,D,T,B]} {10,[S,D,T,B]} +10 R!H ux r1 {5,[S,D,T,B]} {9,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 241, + label = "Rn3cx_gamma", + group = "OR{Rn3c6_gamma, Rn3c7_gamma_short, Rn3c8_gamma_short}", + kinetics = None, +) + +entry( + index = 242, + label = "Rn3c6_gamma", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {8,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} {9,[S,D,T,B]} +5 *6 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *4 R!H ux r0 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *1 R!H u1 r0 {6,[S,D,T,B]} +8 R!H ux r1 {1,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {4,[S,D,T,B]} {8,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 243, + label = "Rn3c7_gamma_short", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {8,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} {10,[S,D,T,B]} +5 *6 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *4 R!H ux r0 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *1 R!H u1 r0 {6,[S,D,T,B]} +8 R!H ux r1 {1,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {8,[S,D,T,B]} {10,[S,D,T,B]} +10 R!H ux r1 {4,[S,D,T,B]} {9,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 244, + label = "Rn3c8_gamma_short", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {8,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} {11,[S,D,T,B]} +5 *6 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *4 R!H ux r0 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *1 R!H u1 r0 {6,[S,D,T,B]} +8 R!H ux r1 {1,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {8,[S,D,T,B]} {10,[S,D,T,B]} +10 R!H ux r1 {9,[S,D,T,B]} {11,[S,D,T,B]} +11 R!H ux r1 {4,[S,D,T,B]} {10,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 245, + label = "Rn4cx_beta", + group = "OR{Rn4c4_beta, Rn4c5_beta_short, Rn4c6_beta_short, Rn4c7_beta_short, Rn4c8_beta_short}", + kinetics = None, +) + +entry( + index = 246, + label = "Rn4c4_beta", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {8,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} {8,[S,D,T,B]} +4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *6 R!H ux r0 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *4 R!H ux r0 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *1 R!H u1 r0 {6,[S,D,T,B]} +8 R!H ux r1 {1,[S,D,T,B]} {3,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 247, + label = "Rn4c5_beta_short", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {8,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} {9,[S,D,T,B]} +4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *6 R!H ux r0 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *4 R!H ux r0 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *1 R!H u1 r0 {6,[S,D,T,B]} +8 R!H ux r1 {1,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {3,[S,D,T,B]} {8,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 248, + label = "Rn4c6_beta_short", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T,B]} {8,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T,B]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} {10,[S,D,T,B]} +4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *6 R!H ux r0 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *4 R!H ux r0 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *1 R!H u1 r0 {6,[S,D,T,B]} +8 R!H ux r1 {1,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {8,[S,D,T,B]} {10,[S,D,T,B]} +10 R!H ux r1 {3,[S,D,T,B]} {9,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 249, + label = "Rn4c7_beta_short", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {8,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} {11,[S,D,T,B]} +4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *6 R!H ux r0 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *4 R!H ux r0 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *1 R!H u1 r0 {6,[S,D,T,B]} +8 R!H ux r1 {1,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {8,[S,D,T,B]} {10,[S,D,T,B]} +10 R!H ux r1 {9,[S,D,T,B]} {11,[S,D,T,B]} +11 R!H ux r1 {3,[S,D,T,B]} {10,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 250, + label = "Rn4c8_beta_short", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {8,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} {12,[S,D,T,B]} +4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *6 R!H ux r0 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *4 R!H ux r0 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *1 R!H u1 r0 {6,[S,D,T,B]} +8 R!H ux r1 {1,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {8,[S,D,T,B]} {10,[S,D,T,B]} +10 R!H ux r1 {9,[S,D,T,B]} {11,[S,D,T,B]} +11 R!H ux r1 {10,[S,D,T,B]} {12,[S,D,T,B]} +12 R!H ux r1 {3,[S,D,T,B]} {11,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 251, + label = "Rn5cx_alpha", + group = "OR{Rn5c3_alpha_short, Rn5c4_alpha_short, Rn5c5_alpha_short, Rn5c6_alpha_short, Rn5c7_alpha_short, Rn5c8_alpha_short}", + kinetics = None, +) + +entry( + index = 252, + label = "Rn5c3_alpha_short", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {8,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} {8,[S,D,T,B]} +3 *5 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux r0 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *6 R!H ux r0 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *4 R!H ux r0 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *1 R!H u1 r0 {6,[S,D,T,B]} +8 R!H ux r1 {1,[S,D,T,B]} {2,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 253, + label = "Rn5c4_alpha_short", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {8,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} {9,[S,D,T,B]} +3 *5 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux r0 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *6 R!H ux r0 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *4 R!H ux r0 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *1 R!H u1 r0 {6,[S,D,T,B]} +8 R!H ux r1 {1,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {2,[S,D,T,B]} {8,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 254, + label = "Rn5c5_alpha_short", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {8,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} {10,[S,D,T,B]} +3 *5 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux r0 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *6 R!H ux r0 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *4 R!H ux r0 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *1 R!H u1 r0 {6,[S,D,T,B]} +8 R!H ux r1 {1,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {8,[S,D,T,B]} {10,[S,D,T,B]} +10 R!H ux r1 {2,[S,D,T,B]} {9,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 255, + label = "Rn5c6_alpha_short", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T,B]} {8,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T,B]} {3,[S,D,T,B]} {11,[S,D,T,B]} +3 *5 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux r0 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *6 R!H ux r0 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *4 R!H ux r0 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *1 R!H u1 r0 {6,[S,D,T,B]} +8 R!H ux r1 {1,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {8,[S,D,T,B]} {10,[S,D,T,B]} +10 R!H ux r1 {9,[S,D,T,B]} {11,[S,D,T,B]} +11 R!H ux r1 {2,[S,D,T,B]} {10,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 256, + label = "Rn5c7_alpha_short", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {8,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} {12,[S,D,T,B]} +3 *5 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux r0 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *6 R!H ux r0 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *4 R!H ux r0 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *1 R!H u1 r0 {6,[S,D,T,B]} +8 R!H ux r1 {1,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {8,[S,D,T,B]} {10,[S,D,T,B]} +10 R!H ux r1 {9,[S,D,T,B]} {11,[S,D,T,B]} +11 R!H ux r1 {10,[S,D,T,B]} {12,[S,D,T,B]} +12 R!H ux r1 {2,[S,D,T,B]} {11,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 257, + label = "Rn5c8_alpha_short", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {8,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} {13,[S,D,T,B]} +3 *5 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux r0 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *6 R!H ux r0 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *4 R!H ux r0 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *1 R!H u1 r0 {6,[S,D,T,B]} +8 R!H ux r1 {1,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {8,[S,D,T,B]} {10,[S,D,T,B]} +10 R!H ux r1 {9,[S,D,T,B]} {11,[S,D,T,B]} +11 R!H ux r1 {10,[S,D,T,B]} {12,[S,D,T,B]} +12 R!H ux r1 {11,[S,D,T,B]} {13,[S,D,T,B]} +13 R!H ux r1 {2,[S,D,T,B]} {12,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 258, + label = "Rn0c8_beta_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {8,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *6 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *4 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *1 R!H u1 r1 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H ux r1 {1,[S,D,T,B]} {7,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 259, + label = "Rn1c6_alpha_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {6,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *6 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *4 R!H ux r1 {1,[S,D,T,B]} {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *1 R!H u1 {6,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 260, + label = "Rn1c6_alpha_long_loop", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {6,S} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *6 R!H ux r1 {4,[S,D,T,B]} {6,S} +6 *4 R!H ux r1 {1,S} {5,S} {7,S} {10,S} +7 *1 R!H u1 r1 {6,S} {8,[S,D,T,B]} +8 R!H ux r1 {7,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {8,[S,D,T,B]} {10,[S,D,T,B]} +10 R!H ux r1 {6,S} {9,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 261, + label = "Rn1c7_beta_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {8,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *6 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *4 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} {8,[S,D,T,B]} +7 *1 R!H u1 {6,[S,D,T,B]} +8 R!H ux r1 {1,[S,D,T,B]} {6,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 262, + label = "Rn2c5_alpha_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {5,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *6 R!H ux r1 {1,[S,D,T,B]} {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *4 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *1 R!H u1 r0 {6,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 263, + label = "Rn2c5_alpha_long_SS", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {5,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *6 R!H ux r1 {1,[S,D,T,B]} {4,[S,D,T,B]} {6,S} +6 *4 R!H ux {5,S} {7,S} +7 *1 R!H u1 r0 {6,S} +""", + kinetics = None, +) + +entry( + index = 264, + label = "Rn2c5_alpha_long_DS", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {5,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *6 R!H ux r1 {1,[S,D,T,B]} {4,[S,D,T,B]} {6,S} +6 *4 R!H ux {5,S} {7,D} +7 *1 R!H u1 r0 {6,D} +""", + kinetics = None, +) + +entry( + index = 265, + label = "Rn0c10_delta_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {8,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *6 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *4 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *1 R!H u1 r1 {6,[S,D,T,B]} {10,[S,D,T,B]} +8 R!H ux r1 {1,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {8,[S,D,T,B]} {10,[S,D,T,B]} +10 R!H ux r1 {7,[S,D,T,B]} {9,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 266, + label = "Rn0c10_delta_long_SSDS", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {8,S} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *6 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *4 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *1 R!H u1 r1 {6,[S,D,T,B]} {10,S} +8 R!H ux r1 {1,S} {9,D} +9 R!H ux r1 {8,D} {10,S} +10 R!H ux r1 {7,S} {9,S} +""", + kinetics = None, +) + +entry( + index = 267, + label = "Rn0c10_delta_long_SSDS_D", + group = +""" +1 *3 R!H u0 c0 r1 {2,D} {8,S} +2 *2 R!H u0 r1 {1,D} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *6 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *4 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *1 R!H u1 r1 {6,[S,D,T,B]} {10,S} +8 R!H ux r1 {1,S} {9,D} +9 R!H ux r1 {8,D} {10,S} +10 R!H ux r1 {7,S} {9,S} +""", + kinetics = None, +) + +entry( + index = 268, + label = "Rn1c8_gamma_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {8,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *6 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *4 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} {9,[S,D,T,B]} +7 *1 R!H u1 {6,[S,D,T,B]} +8 R!H ux r1 {1,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {6,[S,D,T,B]} {8,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 269, + label = "Rn2c6_beta_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {8,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *6 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} {8,[S,D,T,B]} +6 *4 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *1 R!H u1 r0 {6,[S,D,T,B]} +8 R!H ux r1 {1,[S,D,T,B]} {5,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 270, + label = "Rn3c4_alpha_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {4,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux r1 {1,[S,D,T,B]} {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *6 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *4 R!H ux r0 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *1 R!H u1 r0 {6,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 271, + label = "Rn2c7_gamma_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {8,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *6 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} {9,[S,D,T,B]} +6 *4 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *1 R!H u1 r0 {6,[S,D,T,B]} +8 R!H ux r1 {1,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux r1 {5,[S,D,T,B]} {8,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 272, + label = "Rn3c5_beta_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {8,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} {8,[S,D,T,B]} +5 *6 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *4 R!H ux r0 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *1 R!H u1 r0 {6,[S,D,T,B]} +8 R!H ux r1 {1,[S,D,T,B]} {4,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 273, + label = "Rn4c3_alpha_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {3,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {1,[S,D,T,B]} {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *6 R!H ux r0 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *4 R!H ux r0 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *1 R!H u1 r0 {6,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 274, + label = "R7_linear", + group = +""" +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *5 R!H ux {4,[S,D,T,B]} {6,S} +6 *2 [Cd,Ct,CO,N,CS] u0 {5,S} {7,[D,T]} +7 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {6,[D,T]} +""", + kinetics = None, +) + +entry( + index = 275, + label = "R7_SDSD_D", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 R!H ux {1,S} {3,D} +3 *6 R!H ux {2,D} {4,S} +4 *7 R!H ux {3,S} {5,D} +5 *5 R!H ux {4,D} {6,S} +6 *2 [Cd,Ct,CO,N,CS] u0 {5,S} {7,D} +7 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {6,D} +""", + kinetics = None, +) + +entry( + index = 276, + label = "R8", + group = +""" +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *8 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *5 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *2 R!H u0 {6,[S,D,T,B]} {8,[D,T,B]} +8 *3 R!H u0 c0 {7,[D,T,B]} +""", + kinetics = None, +) + +entry( + index = 277, + label = "R8_cyclic", + group = "OR{Rn1c7_alpha_long, Rn1c8_beta_long, Rn2c6_alpha_long, Rn2c7_beta_long, Rn3c5_alpha_long, Rn2c8_gamma_long, Rn3c6_beta_long, Rn4c4_alpha_long, Rn3c7_gamma_long, Rn4c5_beta_long, Rn5c3_alpha_long}", + kinetics = None, +) + +entry( + index = 278, + label = "Rn1c7_alpha_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {7,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *8 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *7 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *6 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *4 R!H ux r1 {1,[S,D,T,B]} {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *1 R!H u1 {7,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 279, + label = "Rn1c8_beta_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {9,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *8 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *7 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *6 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *4 R!H ux r1 {6,[S,D,T,B]} {8,[S,D,T,B]} {9,[S,D,T,B]} +8 *1 R!H u1 {7,[S,D,T,B]} +9 R!H ux r1 {1,[S,D,T,B]} {7,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 280, + label = "Rn2c6_alpha_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {6,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *8 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *7 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *6 R!H ux r1 {1,[S,D,T,B]} {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *4 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *1 R!H u1 r0 {7,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 281, + label = "Rn2c7_beta_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {9,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *8 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *7 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *6 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} {9,[S,D,T,B]} +7 *4 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *1 R!H u1 r0 {7,[S,D,T,B]} +9 R!H ux r1 {1,[S,D,T,B]} {6,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 282, + label = "Rn3c5_alpha_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {5,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *8 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *7 R!H ux r1 {1,[S,D,T,B]} {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *6 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *4 R!H ux r0 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *1 R!H u1 r0 {7,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 283, + label = "Rn2c8_gamma_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {9,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *8 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *7 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *6 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} {10,[S,D,T,B]} +7 *4 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *1 R!H u1 r0 {7,[S,D,T,B]} +9 R!H ux r1 {1,[S,D,T,B]} {10,[S,D,T,B]} +10 R!H ux r1 {6,[S,D,T,B]} {9,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 284, + label = "Rn3c6_beta_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {9,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *8 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *7 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} {9,[S,D,T,B]} +6 *6 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *4 R!H ux r0 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *1 R!H u1 r0 {7,[S,D,T,B]} +9 R!H ux r1 {1,[S,D,T,B]} {5,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 285, + label = "Rn4c4_alpha_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {4,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *8 R!H ux r1 {1,[S,D,T,B]} {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *7 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *6 R!H ux r0 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *4 R!H ux r0 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *1 R!H u1 r0 {7,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 286, + label = "Rn3c7_gamma_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {9,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *8 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *7 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} {10,[S,D,T,B]} +6 *6 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *4 R!H ux r0 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *1 R!H u1 r0 {7,[S,D,T,B]} +9 R!H ux r1 {1,[S,D,T,B]} {10,[S,D,T,B]} +10 R!H ux r1 {5,[S,D,T,B]} {9,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 287, + label = "Rn4c5_beta_long", + group = +""" +1 *3 R!H u0 c0 r1 {2,[D,T]} {9,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *8 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} {9,[S,D,T,B]} +5 *7 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *6 R!H ux r0 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *4 R!H ux r0 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *1 R!H u1 r0 {7,[S,D,T,B]} +9 R!H ux r1 {1,[S,D,T,B]} {4,[S,D,T,B]} """, kinetics = None, ) entry( - index = 70, - label = "R6_SSM", + index = 288, + label = "Rn5c3_alpha_long", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {5,[D,T]} +1 *3 R!H u0 c0 r1 {2,[D,T]} {3,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {1,[S,D,T,B]} {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *8 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *7 R!H ux r0 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *6 R!H ux r0 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *4 R!H ux r0 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *1 R!H u1 r0 {7,[S,D,T,B]} """, kinetics = None, ) entry( - index = 71, - label = "R6_SSM_D", + index = 289, + label = "R8_linear", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Cdd] u0 c0 {5,D} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *8 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *5 R!H ux {5,[S,D,T,B]} {7,S} +7 *2 [Cd,Ct,CO,N,CS] u0 {6,S} {8,[D,T]} +8 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {7,[D,T]} """, kinetics = None, ) entry( - index = 72, - label = "R6_SSM_T", + index = 290, + label = "R9", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 Ct u0 {4,S} {6,T} -6 *3 Ct u0 c0 {5,T} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *8 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *9 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *5 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *2 R!H u0 {7,[S,D,T,B]} {9,[D,T,B]} +9 *3 R!H u0 c0 {8,[D,T,B]} """, kinetics = None, ) entry( - index = 73, - label = "R6_SSM_CO", + index = 291, + label = "R9_cyclic", + group = "OR{Rn1c8_alpha_long, Rn2c7_alpha_long, Rn2c8_beta_long, Rn3c6_alpha_long, Rn3c7_beta_long, Rn3c8_gamma_long, Rn4c5_alpha_long, Rn4c6_beta_long, Rn5c4_alpha_long}", + kinetics = None, +) + +entry( + index = 292, + label = "Rn1c8_alpha_long", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 CO u0 {4,S} {6,D} -6 *3 O2d u0 c0 {5,D} +1 *3 R!H u0 c0 r1 {2,[D,T]} {8,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *9 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *8 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *7 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *6 R!H ux r1 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *4 R!H ux r1 {1,[S,D,T,B]} {7,[S,D,T,B]} {9,[S,D,T,B]} +9 *1 R!H u1 {8,[S,D,T,B]} """, kinetics = None, ) entry( - index = 74, - label = "R6_SSM_CS", + index = 293, + label = "Rn2c7_alpha_long", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 CS u0 {4,S} {6,D} -6 *3 S2d u0 c0 {5,D} +1 *3 R!H u0 c0 r1 {2,[D,T]} {7,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *9 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *8 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *7 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *6 R!H ux r1 {1,[S,D,T,B]} {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *4 R!H ux {7,[S,D,T,B]} {9,[S,D,T,B]} +9 *1 R!H u1 r0 {8,[S,D,T,B]} """, kinetics = None, ) entry( - index = 75, - label = "R6_MSR", + index = 294, + label = "Rn2c8_beta_long", group = """ -1 *1 [Cd,Ct,Cb] u1 {2,[D,T,B]} -2 *4 [Cd,Ct,Cb] u0 {1,[D,T,B]} {3,S} -3 *6 R!H u0 {2,S} {4,[S,D,T,B]} -4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {5,[D,T]} +1 *3 R!H u0 c0 r1 {2,[D,T]} {10,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *9 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *8 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *7 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *6 R!H ux r1 {6,[S,D,T,B]} {8,[S,D,T,B]} {10,[S,D,T,B]} +8 *4 R!H ux {7,[S,D,T,B]} {9,[S,D,T,B]} +9 *1 R!H u1 r0 {8,[S,D,T,B]} +10 R!H ux r1 {1,[S,D,T,B]} {7,[S,D,T,B]} """, kinetics = None, ) entry( - index = 76, - label = "R6_DSR", + index = 295, + label = "Rn3c6_alpha_long", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,[S,D,T,B]} -4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {5,[D,T]} +1 *3 R!H u0 c0 r1 {2,[D,T]} {6,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *9 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *8 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *7 R!H ux r1 {1,[S,D,T,B]} {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *6 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *4 R!H ux r0 {7,[S,D,T,B]} {9,[S,D,T,B]} +9 *1 R!H u1 r0 {8,[S,D,T,B]} """, kinetics = None, ) entry( - index = 77, - label = "R6_DSS", + index = 296, + label = "Rn3c7_beta_long", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {5,[D,T]} +1 *3 R!H u0 c0 r1 {2,[D,T]} {10,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *9 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *8 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *7 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} {10,[S,D,T,B]} +7 *6 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *4 R!H ux r0 {7,[S,D,T,B]} {9,[S,D,T,B]} +9 *1 R!H u1 r0 {8,[S,D,T,B]} +10 R!H ux r1 {1,[S,D,T,B]} {6,[S,D,T,B]} """, kinetics = None, ) entry( - index = 78, - label = "R6_DSS_D", + index = 297, + label = "Rn3c8_gamma_long", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Cdd] u0 c0 {5,D} +1 *3 R!H u0 c0 r1 {2,[D,T]} {10,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *9 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *8 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *7 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} {11,[S,D,T,B]} +7 *6 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *4 R!H ux r0 {7,[S,D,T,B]} {9,[S,D,T,B]} +9 *1 R!H u1 r0 {8,[S,D,T,B]} +10 R!H ux r1 {1,[S,D,T,B]} {11,[S,D,T,B]} +11 R!H ux r1 {6,[S,D,T,B]} {10,[S,D,T,B]} """, kinetics = None, ) entry( - index = 79, - label = "R6_DSS_T", + index = 298, + label = "Rn4c5_alpha_long", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 Ct u0 {4,S} {6,T} -6 *3 Ct u0 c0 {5,T} +1 *3 R!H u0 c0 r1 {2,[D,T]} {5,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *9 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *8 R!H ux r1 {1,[S,D,T,B]} {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *7 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *6 R!H ux r0 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *4 R!H ux r0 {7,[S,D,T,B]} {9,[S,D,T,B]} +9 *1 R!H u1 r0 {8,[S,D,T,B]} """, kinetics = None, ) entry( - index = 80, - label = "R6_DSS_CO", + index = 299, + label = "Rn4c6_beta_long", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 CO u0 {4,S} {6,D} -6 *3 O2d u0 c0 {5,D} +1 *3 R!H u0 c0 r1 {2,[D,T]} {10,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *9 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *8 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} {10,[S,D,T,B]} +6 *7 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *6 R!H ux r0 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *4 R!H ux r0 {7,[S,D,T,B]} {9,[S,D,T,B]} +9 *1 R!H u1 r0 {8,[S,D,T,B]} +10 R!H ux r1 {1,[S,D,T,B]} {5,[S,D,T,B]} """, kinetics = None, ) entry( - index = 81, - label = "R6_DSM", + index = 300, + label = "Rn5c4_alpha_long", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {5,[D,T]} +1 *3 R!H u0 c0 r1 {2,[D,T]} {4,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *9 R!H ux r1 {1,[S,D,T,B]} {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *8 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *7 R!H ux r0 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *6 R!H ux r0 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *4 R!H ux r0 {7,[S,D,T,B]} {9,[S,D,T,B]} +9 *1 R!H u1 r0 {8,[S,D,T,B]} """, kinetics = None, ) entry( - index = 82, - label = "R6_DSM_D", + index = 301, + label = "R9_linear", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Cdd] u0 c0 {5,D} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *8 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *9 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *5 R!H ux {6,[S,D,T,B]} {8,S} +8 *2 [Cd,Ct,CO,N,CS] u0 {7,S} {9,[D,T]} +9 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {8,[D,T]} """, kinetics = None, ) entry( - index = 83, - label = "R6_DSM_T", + index = 302, + label = "R9_SSSSSD", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 Ct u0 {4,S} {6,T} -6 *3 Ct u0 c0 {5,T} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,S} +5 *8 R!H u0 {4,S} {6,S} +6 *9 R!H u0 {5,S} {7,D} +7 *5 R!H u0 {6,D} {8,S} +8 *2 [Cd,Ct,CO,N,CS] u0 {7,S} {9,[D,T]} +9 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {8,[D,T]} """, kinetics = None, ) entry( - index = 84, - label = "R6_DSM_CO", + index = 303, + label = "R9_SDSSSD", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 CO u0 {4,S} {6,D} -6 *3 O2d u0 c0 {5,D} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,D} +3 *6 R!H u0 {2,D} {4,S} +4 *7 R!H u0 {3,S} {5,S} +5 *8 R!H u0 {4,S} {6,S} +6 *9 R!H u0 {5,S} {7,D} +7 *5 R!H u0 {6,D} {8,S} +8 *2 [Cd,Ct,CO,N,CS] u0 {7,S} {9,[D,T]} +9 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {8,[D,T]} """, kinetics = None, ) entry( - index = 85, - label = "R6_DSM_CS", + index = 304, + label = "R10", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 CS u0 {4,S} {6,D} -6 *3 S2d u0 c0 {5,D} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *8 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *9 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *10 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *5 R!H ux {7,[S,D,T,B]} {9,[S,D,T,B]} +9 *2 R!H u0 {8,[S,D,T,B]} {10,[D,T,B]} +10 *3 R!H u0 c0 {9,[D,T,B]} """, kinetics = None, ) entry( - index = 86, - label = "R6_TSR", + index = 305, + label = "R10_cyclic", + group = "OR{Rn2c8_alpha_long, Rn3c7_alpha_long, Rn3c8_beta_long, Rn4c6_alpha_long, Rn4c7_beta_long, Rn5c5_alpha_long}", + kinetics = None, +) + +entry( + index = 306, + label = "Rn2c8_alpha_long", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,[S,D,T,B]} -4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {5,[D,T]} +1 *3 R!H u0 c0 r1 {2,[D,T]} {8,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *10 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *9 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *8 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *7 R!H ux r1 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *6 R!H ux r1 {1,[S,D,T,B]} {7,[S,D,T,B]} {9,[S,D,T,B]} +9 *4 R!H ux {8,[S,D,T,B]} {10,[S,D,T,B]} +10 *1 R!H u1 r0 {9,[S,D,T,B]} """, kinetics = None, ) entry( - index = 87, - label = "R6_TSS", + index = 307, + label = "Rn3c7_alpha_long", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {5,[D,T]} +1 *3 R!H u0 c0 r1 {2,[D,T]} {7,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *10 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *9 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *8 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *7 R!H ux r1 {1,[S,D,T,B]} {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *6 R!H ux {7,[S,D,T,B]} {9,[S,D,T,B]} +9 *4 R!H ux r0 {8,[S,D,T,B]} {10,[S,D,T,B]} +10 *1 R!H u1 r0 {9,[S,D,T,B]} """, kinetics = None, ) entry( - index = 88, - label = "R6_TSS_D", + index = 308, + label = "Rn3c8_beta_long", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Cdd] u0 c0 {5,D} +1 *3 R!H u0 c0 r1 {2,[D,T]} {11,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *10 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *9 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *8 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *7 R!H ux r1 {6,[S,D,T,B]} {8,[S,D,T,B]} {11,[S,D,T,B]} +8 *6 R!H ux {7,[S,D,T,B]} {9,[S,D,T,B]} +9 *4 R!H ux r0 {8,[S,D,T,B]} {10,[S,D,T,B]} +10 *1 R!H u1 r0 {9,[S,D,T,B]} +11 R!H ux r1 {1,[S,D,T,B]} {7,[S,D,T,B]} """, kinetics = None, ) entry( - index = 89, - label = "R6_TSS_T", + index = 309, + label = "Rn4c6_alpha_long", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 Ct u0 {4,S} {6,T} -6 *3 Ct u0 c0 {5,T} +1 *3 R!H u0 c0 r1 {2,[D,T]} {6,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *10 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *9 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *8 R!H ux r1 {1,[S,D,T,B]} {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *7 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *6 R!H ux r0 {7,[S,D,T,B]} {9,[S,D,T,B]} +9 *4 R!H ux r0 {8,[S,D,T,B]} {10,[S,D,T,B]} +10 *1 R!H u1 r0 {9,[S,D,T,B]} """, kinetics = None, ) entry( - index = 90, - label = "R6_TSS_CO", + index = 310, + label = "Rn4c6_alpha_long_SDSD", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 CO u0 {4,S} {6,D} -6 *3 O2d u0 c0 {5,D} +1 *3 R!H u0 c0 r1 {2,[D,T]} {6,S} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *10 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *9 R!H ux r1 {4,[S,D,T,B]} {6,S} +6 *8 R!H ux r1 {1,S} {5,S} {7,D} +7 *7 R!H ux {6,D} {8,S} +8 *6 R!H ux r0 {7,S} {9,D} +9 *4 R!H ux r0 {8,D} {10,S} +10 *1 R!H u1 r0 {9,S} """, kinetics = None, ) entry( - index = 91, - label = "R6_TSS_CS", + index = 311, + label = "Rn4c7_beta_long", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 CS u0 {4,S} {6,D} -6 *3 S2d u0 c0 {5,D} +1 *3 R!H u0 c0 r1 {2,[D,T]} {11,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *10 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *9 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *8 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} {11,[S,D,T,B]} +7 *7 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *6 R!H ux r0 {7,[S,D,T,B]} {9,[S,D,T,B]} +9 *4 R!H ux r0 {8,[S,D,T,B]} {10,[S,D,T,B]} +10 *1 R!H u1 r0 {9,[S,D,T,B]} +11 R!H ux r1 {1,[S,D,T,B]} {6,[S,D,T,B]} """, kinetics = None, ) entry( - index = 92, - label = "R6_TSM", + index = 312, + label = "Rn5c5_alpha_long", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {5,[D,T]} +1 *3 R!H u0 c0 r1 {2,[D,T]} {5,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *10 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *9 R!H ux r1 {1,[S,D,T,B]} {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *8 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *7 R!H ux r0 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *6 R!H ux r0 {7,[S,D,T,B]} {9,[S,D,T,B]} +9 *4 R!H ux r0 {8,[S,D,T,B]} {10,[S,D,T,B]} +10 *1 R!H u1 r0 {9,[S,D,T,B]} """, kinetics = None, ) entry( - index = 93, - label = "R6_TSM_D", + index = 313, + label = "R10_linear", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Cdd] u0 c0 {5,D} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *8 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *9 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *10 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *5 R!H ux {7,[S,D,T,B]} {9,S} +9 *2 [Cd,Ct,CO,N,CS] u0 {8,S} {10,[D,T]} +10 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {9,[D,T]} """, kinetics = None, ) entry( - index = 94, - label = "R6_TSM_T", + index = 314, + label = "R11", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 Ct u0 {4,S} {6,T} -6 *3 Ct u0 c0 {5,T} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *8 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *9 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *10 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *11 R!H ux {7,[S,D,T,B]} {9,[S,D,T,B]} +9 *5 R!H ux {8,[S,D,T,B]} {10,[S,D,T,B]} +10 *2 R!H u0 {9,[S,D,T,B]} {11,[D,T,B]} +11 *3 R!H u0 c0 {10,[D,T,B]} """, kinetics = None, ) entry( - index = 95, - label = "R6_TSM_CO", + index = 315, + label = "R11_cyclic", + group = "OR{Rn3c8_alpha_long, Rn4c7_alpha_long, Rn4c8_beta_long, Rn5c6_alpha_long}", + kinetics = None, +) + +entry( + index = 316, + label = "Rn3c8_alpha_long", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 CO u0 {4,S} {6,D} -6 *3 O2d u0 c0 {5,D} +1 *3 R!H u0 c0 r1 {2,[D,T]} {8,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *11 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *10 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *9 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *8 R!H ux r1 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *7 R!H ux r1 {1,[S,D,T,B]} {7,[S,D,T,B]} {9,[S,D,T,B]} +9 *6 R!H ux {8,[S,D,T,B]} {10,[S,D,T,B]} +10 *4 R!H ux r0 {9,[S,D,T,B]} {11,[S,D,T,B]} +11 *1 R!H u1 r0 {10,[S,D,T,B]} """, kinetics = None, ) entry( - index = 96, - label = "R6_TSM_CS", + index = 317, + label = "Rn4c7_alpha_long", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 CS u0 {4,S} {6,D} -6 *3 S2d u0 c0 {5,D} +1 *3 R!H u0 c0 r1 {2,[D,T]} {7,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *11 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *10 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *9 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *8 R!H ux r1 {1,[S,D,T,B]} {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *7 R!H ux {7,[S,D,T,B]} {9,[S,D,T,B]} +9 *6 R!H ux r0 {8,[S,D,T,B]} {10,[S,D,T,B]} +10 *4 R!H ux r0 {9,[S,D,T,B]} {11,[S,D,T,B]} +11 *1 R!H u1 r0 {10,[S,D,T,B]} """, kinetics = None, ) entry( - index = 97, - label = "R6_SMS", + index = 318, + label = "Rn4c8_beta_long", group = """ -1 *1 R!H u1 {2,S} -2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} -3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 [Cd,Ct,CO,N,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {5,[D,T]} +1 *3 R!H u0 c0 r1 {2,[D,T]} {12,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *11 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *10 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *9 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *8 R!H ux r1 {6,[S,D,T,B]} {8,[S,D,T,B]} {12,[S,D,T,B]} +8 *7 R!H ux {7,[S,D,T,B]} {9,[S,D,T,B]} +9 *6 R!H ux r0 {8,[S,D,T,B]} {10,[S,D,T,B]} +10 *4 R!H ux r0 {9,[S,D,T,B]} {11,[S,D,T,B]} +11 *1 R!H u1 r0 {10,[S,D,T,B]} +12 R!H ux r1 {1,[S,D,T,B]} {7,[S,D,T,B]} """, kinetics = None, ) entry( - index = 98, - label = "R6_SMS_D", + index = 319, + label = "Rn5c6_alpha_long", group = """ -1 *1 R!H u1 {2,S} -2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} -3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 Cd u0 {4,S} {6,D} -6 *3 [Cd,Cdd] u0 c0 {5,D} +1 *3 R!H u0 c0 r1 {2,[D,T]} {6,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *11 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *10 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *9 R!H ux r1 {1,[S,D,T,B]} {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *8 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *7 R!H ux r0 {7,[S,D,T,B]} {9,[S,D,T,B]} +9 *6 R!H ux r0 {8,[S,D,T,B]} {10,[S,D,T,B]} +10 *4 R!H ux r0 {9,[S,D,T,B]} {11,[S,D,T,B]} +11 *1 R!H u1 r0 {10,[S,D,T,B]} """, kinetics = None, ) entry( - index = 99, - label = "R6_SMS_T", + index = 320, + label = "R11_linear", group = """ -1 *1 R!H u1 {2,S} -2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} -3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 Ct u0 {4,S} {6,T} -6 *3 Ct u0 c0 {5,T} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *8 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *9 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *10 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *11 R!H ux {7,[S,D,T,B]} {9,[S,D,T,B]} +9 *5 R!H ux {8,[S,D,T,B]} {10,S} +10 *2 [Cd,Ct,CO,N,CS] u0 {9,S} {11,[D,T]} +11 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {10,[D,T]} """, kinetics = None, ) entry( - index = 100, - label = "R6_SMS_CO", + index = 321, + label = "R12", group = """ -1 *1 R!H u1 {2,S} -2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} -3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 CO u0 {4,S} {6,D} -6 *3 O2d u0 c0 {5,D} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *8 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *9 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *10 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *11 R!H ux {7,[S,D,T,B]} {9,[S,D,T,B]} +9 *12 R!H ux {8,[S,D,T,B]} {10,[S,D,T,B]} +10 *5 R!H ux {9,[S,D,T,B]} {11,[S,D,T,B]} +11 *2 R!H u0 {10,[S,D,T,B]} {12,[D,T,B]} +12 *3 R!H u0 c0 {11,[D,T,B]} """, kinetics = None, ) entry( - index = 101, - label = "R6_SMM", + index = 322, + label = "R12_cyclic", + group = "OR{Rn4c8_alpha_long, Rn5c7_alpha_long}", + kinetics = None, +) + +entry( + index = 323, + label = "Rn4c8_alpha_long", group = """ -1 *1 R!H u1 {2,S} -2 *4 [Cd,Cb] u0 {1,S} {3,[D,B]} -3 *6 [Cdd,Cbf] u0 {2,[D,B]} {4,[D,B]} -4 *5 [Cd,Cb] u0 {3,[D,B]} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d] u0 c0 {5,[D,T]} +1 *3 R!H u0 c0 r1 {2,[D,T]} {8,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *12 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *11 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *10 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *9 R!H ux r1 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *8 R!H ux r1 {1,[S,D,T,B]} {7,[S,D,T,B]} {9,[S,D,T,B]} +9 *7 R!H ux {8,[S,D,T,B]} {10,[S,D,T,B]} +10 *6 R!H ux r0 {9,[S,D,T,B]} {11,[S,D,T,B]} +11 *4 R!H ux r0 {10,[S,D,T,B]} {12,[S,D,T,B]} +12 *1 R!H u1 r0 {11,[S,D,T,B]} """, kinetics = None, ) entry( - index = 102, - label = "R7", + index = 324, + label = "Rn5c7_alpha_long", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} -5 *5 R!H ux {4,[S,D,T,B]} {6,S} -6 *2 [Cd,Ct,CO,N,CS] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {6,[D,T]} +1 *3 R!H u0 c0 r1 {2,[D,T]} {7,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *12 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *11 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *10 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *9 R!H ux r1 {1,[S,D,T,B]} {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *8 R!H ux {7,[S,D,T,B]} {9,[S,D,T,B]} +9 *7 R!H ux r0 {8,[S,D,T,B]} {10,[S,D,T,B]} +10 *6 R!H ux r0 {9,[S,D,T,B]} {11,[S,D,T,B]} +11 *4 R!H ux r0 {10,[S,D,T,B]} {12,[S,D,T,B]} +12 *1 R!H u1 r0 {11,[S,D,T,B]} """, kinetics = None, ) entry( - index = 103, - label = "R8", + index = 325, + label = "R12_linear", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} -5 *8 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} -6 *5 R!H ux {5,[S,D,T,B]} {7,S} -7 *2 [Cd,Ct,CO,N,CS] u0 {6,S} {8,[D,T]} -8 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {7,[D,T]} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *8 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *9 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *10 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *11 R!H ux {7,[S,D,T,B]} {9,[S,D,T,B]} +9 *12 R!H ux {8,[S,D,T,B]} {10,[S,D,T,B]} +10 *5 R!H ux {9,[S,D,T,B]} {11,S} +11 *2 [Cd,Ct,CO,N,CS] u0 {10,S} {12,[D,T]} +12 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {11,[D,T]} """, kinetics = None, ) entry( - index = 104, - label = "R9", + index = 326, + label = "R13", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} -5 *8 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} -6 *9 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} -7 *5 R!H ux {6,[S,D,T,B]} {8,S} -8 *2 [Cd,Ct,CO,N,CS] u0 {7,S} {9,[D,T]} -9 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {8,[D,T]} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *8 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *9 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *10 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *11 R!H ux {7,[S,D,T,B]} {9,[S,D,T,B]} +9 *12 R!H ux {8,[S,D,T,B]} {10,[S,D,T,B]} +10 *13 R!H ux {9,[S,D,T,B]} {11,[S,D,T,B]} +11 *5 R!H ux {10,[S,D,T,B]} {12,[S,D,T,B]} +12 *2 R!H u0 {11,[S,D,T,B]} {13,[D,T,B]} +13 *3 R!H u0 c0 {12,[D,T,B]} """, kinetics = None, ) entry( - index = 105, - label = "R9_SSSSSD", + index = 327, + label = "R13_cyclic", + group = "OR{Rn5c8_alpha_long}", + kinetics = None, +) + +entry( + index = 328, + label = "Rn5c8_alpha_long", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *8 R!H u0 {4,S} {6,S} -6 *9 R!H u0 {5,S} {7,D} -7 *5 R!H u0 {6,D} {8,S} -8 *2 [Cd,Ct,CO,N,CS] u0 {7,S} {9,[D,T]} -9 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {8,[D,T]} +1 *3 R!H u0 c0 r1 {2,[D,T]} {8,[S,D,T,B]} +2 *2 R!H u0 r1 {1,[D,T]} {3,[S,D,T,B]} +3 *5 R!H ux r1 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *13 R!H ux r1 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *12 R!H ux r1 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *11 R!H ux r1 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *10 R!H ux r1 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *9 R!H ux r1 {1,[S,D,T,B]} {7,[S,D,T,B]} {9,[S,D,T,B]} +9 *8 R!H ux {8,[S,D,T,B]} {10,[S,D,T,B]} +10 *7 R!H ux r0 {9,[S,D,T,B]} {11,[S,D,T,B]} +11 *6 R!H ux r0 {10,[S,D,T,B]} {12,[S,D,T,B]} +12 *4 R!H ux r0 {11,[S,D,T,B]} {13,[S,D,T,B]} +13 *1 R!H u1 r0 {12,[S,D,T,B]} """, kinetics = None, ) entry( - index = 106, - label = "R9_SDSSSD", + index = 329, + label = "R13_linear", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,D} -3 *6 R!H u0 {2,D} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *8 R!H u0 {4,S} {6,S} -6 *9 R!H u0 {5,S} {7,D} -7 *5 R!H u0 {6,D} {8,S} -8 *2 [Cd,Ct,CO,N,CS] u0 {7,S} {9,[D,T]} -9 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {8,[D,T]} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *8 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *9 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *10 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *11 R!H ux {7,[S,D,T,B]} {9,[S,D,T,B]} +9 *12 R!H ux {8,[S,D,T,B]} {10,[S,D,T,B]} +10 *13 R!H ux {9,[S,D,T,B]} {11,[S,D,T,B]} +11 *5 R!H ux {10,[S,D,T,B]} {12,S} +12 *2 [Cd,Ct,CO,N,CS] u0 {11,S} {13,[D,T]} +13 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {12,[D,T]} """, kinetics = None, ) entry( - index = 107, + index = 330, label = "doublebond_intra", group = """ -1 *2 Cd u0 {2,D} +1 *2 [Cd,Cdd] u0 {2,D} 2 *3 [Cd,Cdd] u0 c0 {1,D} """, kinetics = None, @@ -1737,7 +5304,18 @@ ) entry( - index = 108, + index = 331, + label = "doublebond_intra_CdCdd", + group = +""" +1 *2 Cdd u0 {2,D} +2 *3 Cd u0 c0 {1,D} +""", + kinetics = None, +) + +entry( + index = 332, label = "doublebond_intra_pri", group = """ @@ -1749,7 +5327,7 @@ ) entry( - index = 109, + index = 333, label = "doublebond_intra_pri_2H", group = """ @@ -1763,7 +5341,7 @@ ) entry( - index = 110, + index = 334, label = "doublebond_intra_pri_HNd", group = """ @@ -1777,7 +5355,7 @@ ) entry( - index = 111, + index = 335, label = "doublebond_intra_pri_HDe", group = """ @@ -1791,7 +5369,7 @@ ) entry( - index = 112, + index = 336, label = "doublebond_intra_pri_HCd", group = """ @@ -1805,7 +5383,7 @@ ) entry( - index = 113, + index = 337, label = "doublebond_intra_pri_HCt", group = """ @@ -1819,7 +5397,7 @@ ) entry( - index = 114, + index = 338, label = "doublebond_intra_pri_NdNd", group = """ @@ -1833,7 +5411,7 @@ ) entry( - index = 115, + index = 339, label = "doublebond_intra_pri_NdDe", group = """ @@ -1847,7 +5425,7 @@ ) entry( - index = 116, + index = 340, label = "doublebond_intra_pri_NdCd", group = """ @@ -1861,7 +5439,7 @@ ) entry( - index = 117, + index = 341, label = "doublebond_intra_pri_NdCt", group = """ @@ -1875,7 +5453,7 @@ ) entry( - index = 118, + index = 342, label = "doublebond_intra_pri_DeDe", group = """ @@ -1889,7 +5467,7 @@ ) entry( - index = 119, + index = 343, label = "doublebond_intra_secNd", group = """ @@ -1901,7 +5479,7 @@ ) entry( - index = 120, + index = 344, label = "doublebond_intra_secNd_2H", group = """ @@ -1915,7 +5493,7 @@ ) entry( - index = 121, + index = 345, label = "doublebond_intra_secNd_HNd", group = """ @@ -1929,7 +5507,7 @@ ) entry( - index = 122, + index = 346, label = "doublebond_intra_secNd_HDe", group = """ @@ -1943,7 +5521,7 @@ ) entry( - index = 123, + index = 347, label = "doublebond_intra_secNd_HCd", group = """ @@ -1957,7 +5535,7 @@ ) entry( - index = 124, + index = 348, label = "doublebond_intra_secNd_HCt", group = """ @@ -1971,7 +5549,7 @@ ) entry( - index = 125, + index = 349, label = "doublebond_intra_secNd_NdNd", group = """ @@ -1985,7 +5563,7 @@ ) entry( - index = 126, + index = 350, label = "doublebond_intra_secNd_NdDe", group = """ @@ -1999,7 +5577,7 @@ ) entry( - index = 127, + index = 351, label = "doublebond_intra_secNd_NdCd", group = """ @@ -2013,7 +5591,7 @@ ) entry( - index = 128, + index = 352, label = "doublebond_intra_secNd_NdCt", group = """ @@ -2027,7 +5605,7 @@ ) entry( - index = 129, + index = 353, label = "doublebond_intra_secNd_DeDe", group = """ @@ -2041,7 +5619,7 @@ ) entry( - index = 130, + index = 354, label = "doublebond_intra_secDe", group = """ @@ -2053,7 +5631,7 @@ ) entry( - index = 131, + index = 355, label = "doublebond_intra_secDe_2H", group = """ @@ -2067,7 +5645,7 @@ ) entry( - index = 132, + index = 356, label = "doublebond_intra_secDe_HNd", group = """ @@ -2081,7 +5659,7 @@ ) entry( - index = 133, + index = 357, label = "doublebond_intra_secDe_HDe", group = """ @@ -2095,7 +5673,7 @@ ) entry( - index = 134, + index = 358, label = "doublebond_intra_secDe_HCd", group = """ @@ -2109,7 +5687,7 @@ ) entry( - index = 135, + index = 359, label = "doublebond_intra_secDe_HCt", group = """ @@ -2123,7 +5701,7 @@ ) entry( - index = 136, + index = 360, label = "doublebond_intra_secDe_NdNd", group = """ @@ -2137,7 +5715,7 @@ ) entry( - index = 137, + index = 361, label = "doublebond_intra_secDe_NdDe", group = """ @@ -2151,7 +5729,7 @@ ) entry( - index = 138, + index = 362, label = "doublebond_intra_secDe_NdCd", group = """ @@ -2165,7 +5743,7 @@ ) entry( - index = 139, + index = 363, label = "doublebond_intra_secDe_NdCt", group = """ @@ -2179,7 +5757,7 @@ ) entry( - index = 140, + index = 364, label = "doublebond_intra_secDe_DeDe", group = """ @@ -2193,7 +5771,7 @@ ) entry( - index = 141, + index = 365, label = "triplebond_intra", group = """ @@ -2204,7 +5782,7 @@ ) entry( - index = 142, + index = 366, label = "triplebond_intra_H", group = """ @@ -2216,7 +5794,7 @@ ) entry( - index = 143, + index = 367, label = "triplebond_intra_Nd", group = """ @@ -2228,7 +5806,7 @@ ) entry( - index = 144, + index = 368, label = "triplebond_intra_De", group = """ @@ -2240,7 +5818,74 @@ ) entry( - index = 145, + index = 369, + label = "benzenebond_intra", + group = +""" +1 *2 [Cb,Cbf] u0 r1 {2,B} +2 *3 [Cb,Cbf] u0 c0 r1 {1,B} +""", + kinetics = None, +) + +entry( + index = 370, + label = "benzenebond_intra_CbCb", + group = +""" +1 *2 Cb u0 r1 {2,B} +2 *3 Cb u0 c0 r1 {1,B} +""", + kinetics = None, +) + +entry( + index = 371, + label = "benzenebond_intra_CbCbH", + group = +""" +1 *2 Cb u0 r1 {2,B} +2 *3 Cb u0 c0 r1 {1,B} {3,S} +3 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 372, + label = "benzenebond_intra_CbCbf", + group = +""" +1 *2 Cb u0 r1 {2,B} +2 *3 Cbf u0 c0 r1 {1,B} +""", + kinetics = None, +) + +entry( + index = 373, + label = "benzenebond_intra_CbfCb", + group = +""" +1 *2 Cbf u0 r1 {2,B} +2 *3 Cb u0 c0 r1 {1,B} +""", + kinetics = None, +) + +entry( + index = 374, + label = "benzenebond_intra_CbfCbf", + group = +""" +1 *2 Cbf u0 r1 {2,B} +2 *3 Cbf u0 c0 r1 {1,B} +""", + kinetics = None, +) + +entry( + index = 375, label = "carbonyl_intra", group = """ @@ -2251,7 +5896,7 @@ ) entry( - index = 146, + index = 376, label = "carbonyl_intra_H", group = """ @@ -2263,7 +5908,7 @@ ) entry( - index = 147, + index = 377, label = "carbonyl_intra_Nd", group = """ @@ -2275,7 +5920,7 @@ ) entry( - index = 148, + index = 378, label = "carbonyl_intra_De", group = """ @@ -2287,7 +5932,7 @@ ) entry( - index = 149, + index = 379, label = "thiyl_intra", group = """ @@ -2298,7 +5943,7 @@ ) entry( - index = 150, + index = 380, label = "thiyl_intra_H", group = """ @@ -2310,7 +5955,7 @@ ) entry( - index = 151, + index = 381, label = "thiyl_intra_Nd", group = """ @@ -2322,7 +5967,7 @@ ) entry( - index = 152, + index = 382, label = "thiyl_intra_De", group = """ @@ -2334,7 +5979,7 @@ ) entry( - index = 153, + index = 383, label = "radadd_intra_cs", group = """ @@ -2344,7 +5989,7 @@ ) entry( - index = 154, + index = 384, label = "radadd_intra_cs2H", group = """ @@ -2356,7 +6001,7 @@ ) entry( - index = 155, + index = 385, label = "radadd_intra_csHNd", group = """ @@ -2368,7 +6013,7 @@ ) entry( - index = 156, + index = 386, label = "radadd_intra_csHDe", group = """ @@ -2380,7 +6025,7 @@ ) entry( - index = 157, + index = 387, label = "radadd_intra_csHCd", group = """ @@ -2392,7 +6037,21 @@ ) entry( - index = 158, + index = 388, + label = "radadd_intra_csH(CdCdCd)", + group = +""" +1 *1 Cs u1 {2,S} {3,S} +2 H u0 {1,S} +3 Cd u0 {1,S} {4,D} +4 Cd u0 {3,D} {5,S} +5 Cd u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 389, label = "radadd_intra_csHCt", group = """ @@ -2404,7 +6063,19 @@ ) entry( - index = 159, + index = 390, + label = "radadd_intra_csHCb", + group = +""" +1 *1 Cs u1 {2,S} {3,S} +2 H u0 {1,S} +3 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 391, label = "radadd_intra_csNdNd", group = """ @@ -2416,7 +6087,7 @@ ) entry( - index = 160, + index = 392, label = "radadd_intra_csNdDe", group = """ @@ -2428,7 +6099,7 @@ ) entry( - index = 161, + index = 393, label = "radadd_intra_csNdCd", group = """ @@ -2440,7 +6111,7 @@ ) entry( - index = 162, + index = 394, label = "radadd_intra_csNdCt", group = """ @@ -2452,7 +6123,7 @@ ) entry( - index = 163, + index = 395, label = "radadd_intra_csDeDe", group = """ @@ -2464,7 +6135,7 @@ ) entry( - index = 164, + index = 396, label = "radadd_intra_O", group = """ @@ -2474,7 +6145,7 @@ ) entry( - index = 165, + index = 397, label = "radadd_intra_S", group = """ @@ -2484,7 +6155,7 @@ ) entry( - index = 166, + index = 398, label = "radadd_intra_Cb", group = """ @@ -2494,7 +6165,7 @@ ) entry( - index = 167, + index = 399, label = "radadd_intra_cdsingle", group = """ @@ -2505,7 +6176,7 @@ ) entry( - index = 168, + index = 400, label = "radadd_intra_cdsingleH", group = """ @@ -2516,7 +6187,7 @@ ) entry( - index = 169, + index = 401, label = "radadd_intra_cdsingleNd", group = """ @@ -2527,7 +6198,7 @@ ) entry( - index = 170, + index = 402, label = "radadd_intra_cdsingleDe", group = """ @@ -2538,7 +6209,18 @@ ) entry( - index = 171, + index = 403, + label = "radadd_intra_cdsingleDe_cb", + group = +""" +1 *1 Cd u1 {2,S} +2 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 404, label = "radadd_intra_cddouble", group = """ @@ -2549,7 +6231,7 @@ ) entry( - index = 172, + index = 405, label = "radadd_intra_CO", group = """ @@ -2560,7 +6242,7 @@ ) entry( - index = 173, + index = 406, label = "radadd_intra_Ct", group = """ @@ -2574,111 +6256,335 @@ """ L1: Rn L2: R3 - L3: R3_D - L3: R3_T - L3: R3_CO - L3: R3_CS + L3: R3_cyclic + L4: Rn0cx_beta + L5: Rn0c4_beta + L5: Rn0c5_beta_short + L5: Rn0c6_beta_short + L6: Rn0c6_beta_short_SBSS + L7: Rn0c6_beta_short_SBSS_D + L5: Rn0c7_beta_short + L6: Rn0c7_beta_short_SDSDS + L7: Rn0c7_beta_short_SDSDS_D + L5: Rn0c8_beta_short + L4: Rn1cx_alpha + L5: Rn1c3_alpha_short + L5: Rn1c4_alpha_short + L5: Rn1c5_alpha_short + L5: Rn1c6_alpha_short + L6: Rn1c6ben_alpha_short + L5: Rn1c7_alpha_short + L5: Rn1c8_alpha_short + L3: R3_linear + L4: R3_D + L4: R3_T + L4: R3_CO + L4: R3_CS L2: R4 - L3: R4_S - L4: R4_S_D - L5: R4_Cs_RR_D - L6: R4_Cs_HH_D - L4: R4_S_T - L4: R4_S_CO - L4: R4_S_CS - L3: R4_D - L4: R4_D_D - L4: R4_D_T - L4: R4_D_CO - L4: R4_D_CS - L3: R4_T - L4: R4_T_D - L4: R4_T_T - L4: R4_T_CO - L4: R4_T_CS + L3: R4_cyclic + L4: Rn0cx_gamma + L5: Rn0c6_gamma + L5: Rn0c7_gamma_short + L6: Rn0c7_gamma_short_SSDS + L7: Rn0c7_gamma_short_SSDS_D + L5: Rn0c8_gamma_short + L4: Rn1cx_beta + L5: Rn1c4_beta + L5: Rn1c5_beta_short + L5: Rn1c6_beta_short + L5: Rn1c7_beta_short + L5: Rn1c8_beta_short + L4: Rn2cx_alpha + L5: Rn2c3_alpha_short + L5: Rn2c4_alpha_short + L5: Rn2c5_alpha_short + L5: Rn2c6_alpha_short + L5: Rn2c7_alpha_short + L5: Rn2c8_alpha_short + L4: Rn0c5_beta_long + L4: Rn1c3_alpha_long + L3: R4_linear + L4: R4_S + L5: R4_S_D + L6: R4_Cs_RR_D + L7: R4_Cs_HH_D + L5: R4_S_T + L5: R4_S_CO + L5: R4_S_CS + L4: R4_D + L5: R4_D_D + L5: R4_D_T + L5: R4_D_CO + L5: R4_D_CS + L4: R4_T + L5: R4_T_D + L5: R4_T_T + L5: R4_T_CO + L5: R4_T_CS L2: R5 - L3: R5_SS - L4: R5_SS_D - L5: R5_CsCs_RR_D - L6: R5_CsCs_RH_D - L7: R5_CsCs_HH_D - L4: R5_SS_T - L4: R5_SS_CO - L4: R5_SS_CS - L5: Cs-R5_SS_CS - L5: H2-R5_SS_CS - L3: R5_SM - L4: R5_SD - L5: R5_SD_D - L5: R5_SD_T - L5: R5_SD_CO - L5: R5_SD_CS - L4: R5_ST - L5: R5_ST_D - L5: R5_ST_T - L5: R5_ST_CO - L5: R5_ST_CS - L3: R5_MS - L4: R5_DS - L5: R5_DS_D - L5: R5_DS_T - L5: R5_DS_CO - L5: R5_DS_CS - L4: R5_TS - L5: R5_TS_D - L5: R5_TS_T - L5: R5_TS_CO - L3: R5_MM + L3: R5_cyclic + L4: Rn0cx_delta + L5: Rn0c8_delta + L5: Rn0c10_delta_short + L6: Rn0c10_delta_short_SSDSDS + L7: Rn0c10_delta_short_SSDSDS_D + L4: Rn1cx_gamma + L5: Rn1c6_gamma + L5: Rn1c7_gamma_short + L5: Rn1c8_gamma_short + L4: Rn2cx_beta + L5: Rn2c4_beta + L5: Rn2c5_beta_short + L6: Rn2c5_beta_short_SS + L5: Rn2c6_beta_short + L5: Rn2c7_beta_short + L5: Rn2c8_beta_short + L4: Rn3cx_alpha + L5: Rn3c3_alpha_short + L5: Rn3c4_alpha_short + L5: Rn3c5_alpha_short + L5: Rn3c6_alpha_short + L6: Rn3c6ben_alpha_short + L7: Rn3c6ben_alpha_short_MSS + L7: Rn3c6ben_alpha_short_SDS + L5: Rn3c7_alpha_short + L5: Rn3c8_alpha_short + L4: Rn0c6_beta_long + L5: Rn0c6_beta_long_SS + L6: Rn0c6_beta_long_SS_D + L7: Rn0c6_beta_long_SS_D_HH + L8: 2-hydro-naphthalene + L7: Rn0c6_beta_long_SS_D_RH + L7: Rn0c6_beta_long_SS_D_RR + L4: Rn1c4_alpha_long + L4: Rn0c7_gamma_long + L5: Rn0c7_gamma_long_SSS + L6: Rn0c7_gamma_long_SSS_D + L5: Rn0c7_gamma_long_SDS + L6: Rn0c7_gamma_long_SDS_D + L4: Rn1c5_beta_long + L4: Rn2c3_alpha_long + L3: R5_linear + L4: R5_cyc5_beta + L4: R5_SS + L5: R5_SS_D + L6: R5_CsCs_RR_D + L7: R5_CsCs_RH_D + L8: R5_CsCs_HH_D + L5: R5_SS_T + L5: R5_SS_CO + L5: R5_SS_CS + L6: Cs-R5_SS_CS + L6: H2-R5_SS_CS + L4: R5_SM + L5: R5_SD + L6: R5_SD_D + L6: R5_SD_T + L6: R5_SD_CO + L6: R5_SD_CS + L5: R5_ST + L6: R5_ST_D + L6: R5_ST_T + L6: R5_ST_CO + L6: R5_ST_CS + L5: R5_SB + L4: R5_MS + L5: R5_DS + L6: R5_DS_D + L6: R5_DS_T + L6: R5_DS_CO + L6: R5_DS_CS + L5: R5_TS + L6: R5_TS_D + L6: R5_TS_T + L6: R5_TS_CO + L5: R5_BS + L4: R5_MM L2: R6plus L3: R6 - L4: R6_RSR - L5: R6_SSR - L6: R6_SSS - L7: R6_SSS_D - L8: R6_CsCsCs_RR_D - L9: R6_CsCsCs_RH_D - L10: R6_CsCsCs_HH_D - L7: R6_SSS_T - L7: R6_SSS_CO - L6: R6_SSM - L7: R6_SSM_D - L7: R6_SSM_T - L7: R6_SSM_CO - L7: R6_SSM_CS - L5: R6_MSR - L6: R6_DSR - L7: R6_DSS - L8: R6_DSS_D - L8: R6_DSS_T - L8: R6_DSS_CO - L7: R6_DSM - L8: R6_DSM_D - L8: R6_DSM_T - L8: R6_DSM_CO - L8: R6_DSM_CS - L6: R6_TSR - L7: R6_TSS - L8: R6_TSS_D - L8: R6_TSS_T - L8: R6_TSS_CO - L8: R6_TSS_CS - L7: R6_TSM - L8: R6_TSM_D - L8: R6_TSM_T - L8: R6_TSM_CO - L8: R6_TSM_CS - L4: R6_SMS - L5: R6_SMS_D - L5: R6_SMS_T - L5: R6_SMS_CO - L4: R6_SMM + L4: R6_cyclic + L5: Rn0cx_epsilon + L6: Rn0c10_epsilon + L7: Rn0c10_epsilon_SDSDS + L8: Rn0c10_epsilon_SDSDS_D + L5: Rn1cx_delta + L6: Rn1c8_delta + L5: Rn2cx_gamma + L6: Rn2c6_gamma + L6: Rn2c7_gamma_short + L6: Rn2c8_gamma_short + L5: Rn3cx_beta + L6: Rn3c4_beta + L6: Rn3c5_beta_short + L6: Rn3c6_beta_short + L6: Rn3c7_beta_short + L6: Rn3c8_beta_short + L5: Rn4cx_alpha + L6: Rn4c3_alpha_short + L6: Rn4c4_alpha_short + L6: Rn4c5_alpha_short + L6: Rn4c6_alpha_short + L7: Rn4c6ben_alpha_short + L8: Rn4c6ben_alpha_short_SDSS + L8: Rn4c6ben_alpha_short_DSDS + L6: Rn4c7_alpha_short + L6: Rn4c8_alpha_short + L5: Rn0c7_beta_long + L6: Rn0c7_beta_long_SS + L7: Rn0c7_beta_long_SS_D + L5: Rn1c5_alpha_long + L6: Rn1c5_alpha_long_indene + L5: Rn0c8_gamma_long + L5: Rn1c6_beta_long + L5: Rn2c4_alpha_long + L5: Rn1c7_gamma_long + L5: Rn2c5_beta_long + L6: Rn2c5_beta_long_SS + L5: Rn3c3_alpha_long + L4: R6_linear + L5: R6_RSR + L6: R6_SSR + L7: R6_SSS + L8: R6_SSS_D + L9: R6_CsCsCs_RR_D + L10: R6_CsCsCs_RH_D + L11: R6_CsCsCs_HH_D + L8: R6_SSS_T + L8: R6_SSS_CO + L7: R6_SSM + L8: R6_SSM_D + L8: R6_SSM_T + L8: R6_SSM_CO + L8: R6_SSM_CS + L6: R6_MSR + L7: R6_DSR + L8: R6_DSS + L9: R6_DSS_D + L9: R6_DSS_T + L9: R6_DSS_CO + L8: R6_DSM + L9: R6_DSM_D + L10: R6_DSB_D + L9: R6_DSM_T + L10: R6_DSB_T + L9: R6_DSM_CO + L9: R6_DSM_CS + L7: R6_TSR + L8: R6_TSS + L9: R6_TSS_D + L9: R6_TSS_T + L9: R6_TSS_CO + L9: R6_TSS_CS + L8: R6_TSM + L9: R6_TSM_D + L9: R6_TSM_T + L9: R6_TSM_CO + L9: R6_TSM_CS + L7: R6_MSR_D + L5: R6_SMS + L6: R6_SMS_D + L7: R6_SMS(M)S_D + L7: R6_SDS_D + L7: R6_SBS_D + L6: R6_SMS_T + L6: R6_SMS_CO + L5: R6_SMM L3: R7 + L4: R7_cyclic + L5: Rn2cx_delta + L6: Rn2c8_delta + L5: Rn3cx_gamma + L6: Rn3c6_gamma + L6: Rn3c7_gamma_short + L6: Rn3c8_gamma_short + L5: Rn4cx_beta + L6: Rn4c4_beta + L6: Rn4c5_beta_short + L6: Rn4c6_beta_short + L6: Rn4c7_beta_short + L6: Rn4c8_beta_short + L5: Rn5cx_alpha + L6: Rn5c3_alpha_short + L6: Rn5c4_alpha_short + L6: Rn5c5_alpha_short + L6: Rn5c6_alpha_short + L6: Rn5c7_alpha_short + L6: Rn5c8_alpha_short + L5: Rn0c8_beta_long + L5: Rn1c6_alpha_long + L6: Rn1c6_alpha_long_loop + L5: Rn1c7_beta_long + L5: Rn2c5_alpha_long + L6: Rn2c5_alpha_long_SS + L6: Rn2c5_alpha_long_DS + L5: Rn0c10_delta_long + L6: Rn0c10_delta_long_SSDS + L7: Rn0c10_delta_long_SSDS_D + L5: Rn1c8_gamma_long + L5: Rn2c6_beta_long + L5: Rn3c4_alpha_long + L5: Rn2c7_gamma_long + L5: Rn3c5_beta_long + L5: Rn4c3_alpha_long + L4: R7_linear + L5: R7_SDSD_D L3: R8 + L4: R8_cyclic + L5: Rn1c7_alpha_long + L5: Rn1c8_beta_long + L5: Rn2c6_alpha_long + L5: Rn2c7_beta_long + L5: Rn3c5_alpha_long + L5: Rn2c8_gamma_long + L5: Rn3c6_beta_long + L5: Rn4c4_alpha_long + L5: Rn3c7_gamma_long + L5: Rn4c5_beta_long + L5: Rn5c3_alpha_long + L4: R8_linear L3: R9 - L4: R9_SSSSSD - L4: R9_SDSSSD + L4: R9_cyclic + L5: Rn1c8_alpha_long + L5: Rn2c7_alpha_long + L5: Rn2c8_beta_long + L5: Rn3c6_alpha_long + L5: Rn3c7_beta_long + L5: Rn3c8_gamma_long + L5: Rn4c5_alpha_long + L5: Rn4c6_beta_long + L5: Rn5c4_alpha_long + L4: R9_linear + L5: R9_SSSSSD + L5: R9_SDSSSD + L3: R10 + L4: R10_cyclic + L5: Rn2c8_alpha_long + L5: Rn3c7_alpha_long + L5: Rn3c8_beta_long + L5: Rn4c6_alpha_long + L6: Rn4c6_alpha_long_SDSD + L5: Rn4c7_beta_long + L5: Rn5c5_alpha_long + L4: R10_linear + L3: R11 + L4: R11_cyclic + L5: Rn3c8_alpha_long + L5: Rn4c7_alpha_long + L5: Rn4c8_beta_long + L5: Rn5c6_alpha_long + L4: R11_linear + L3: R12 + L4: R12_cyclic + L5: Rn4c8_alpha_long + L5: Rn5c7_alpha_long + L4: R12_linear + L3: R13 + L4: R13_cyclic + L5: Rn5c8_alpha_long + L4: R13_linear L1: multiplebond_intra L2: doublebond_intra + L3: doublebond_intra_CdCdd L3: doublebond_intra_pri L4: doublebond_intra_pri_2H L4: doublebond_intra_pri_HNd @@ -2716,6 +6622,12 @@ L3: triplebond_intra_H L3: triplebond_intra_Nd L3: triplebond_intra_De + L2: benzenebond_intra + L3: benzenebond_intra_CbCb + L4: benzenebond_intra_CbCbH + L3: benzenebond_intra_CbCbf + L3: benzenebond_intra_CbfCb + L3: benzenebond_intra_CbfCbf L2: carbonyl_intra L3: carbonyl_intra_H L3: carbonyl_intra_Nd @@ -2730,7 +6642,9 @@ L3: radadd_intra_csHNd L3: radadd_intra_csHDe L4: radadd_intra_csHCd + L5: radadd_intra_csH(CdCdCd) L4: radadd_intra_csHCt + L4: radadd_intra_csHCb L3: radadd_intra_csNdNd L3: radadd_intra_csNdDe L4: radadd_intra_csNdCd @@ -2743,6 +6657,7 @@ L3: radadd_intra_cdsingleH L3: radadd_intra_cdsingleNd L3: radadd_intra_cdsingleDe + L4: radadd_intra_cdsingleDe_cb L2: radadd_intra_cddouble L2: radadd_intra_CO L2: radadd_intra_Ct From 1a0b3d1783452822e97c01f5f2067a6b2e36e1a9 Mon Sep 17 00:00:00 2001 From: Max Liu Date: Wed, 23 May 2018 19:42:47 -0400 Subject: [PATCH 072/203] Add new groups to Intra_R_Add_Exocyclic New benzene bond end groups More specific groups for training reactions to be added --- .../families/Intra_R_Add_Exocyclic/groups.py | 1633 +++++++++++------ 1 file changed, 1098 insertions(+), 535 deletions(-) diff --git a/input/kinetics/families/Intra_R_Add_Exocyclic/groups.py b/input/kinetics/families/Intra_R_Add_Exocyclic/groups.py index 4aeb920ba4..423377f14c 100644 --- a/input/kinetics/families/Intra_R_Add_Exocyclic/groups.py +++ b/input/kinetics/families/Intra_R_Add_Exocyclic/groups.py @@ -32,8 +32,8 @@ label = "multiplebond_intra", group = """ -1 *2 [Cd,Ct,CO,CS,N] u0 {2,[D,T]} -2 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {1,[D,T]} +1 *2 [Cd,Ct,Cb,Cbf,CO,CS,N] u0 {2,[D,T,B]} +2 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {1,[D,T,B]} """, kinetics = None, ) @@ -53,10 +53,10 @@ label = "R4", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {3,S} -3 *2 [Cd,Ct,CO,CS,N] u0 {2,S} {4,[D,T]} -4 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {3,[D,T]} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,S} +3 *2 [Cd,Ct,Cb,CO,CS,N] u0 {2,S} {4,[D,T,B]} +4 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {3,[D,T,B]} """, kinetics = None, ) @@ -66,10 +66,10 @@ label = "R4_S", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *2 [Cd,Ct,CO,CS] u0 {2,S} {4,[D,T]} -4 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {3,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *2 [Cd,Ct,Cb,CO,CS] u0 {2,S} {4,[D,T,B]} +4 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd] u0 c0 {3,[D,T,B]} """, kinetics = None, ) @@ -89,6 +89,45 @@ entry( index = 6, + label = "R4_S_(Cm)_D", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 [Cd,CO] u0 {1,S} {3,S} +3 *2 Cd u0 {2,S} {4,D} +4 *3 [Cd,Cdd] u0 c0 {3,D} +""", + kinetics = None, +) + +entry( + index = 7, + label = "R4_S_(Cd)_D", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 Cd u0 {1,S} {3,S} +3 *2 Cd u0 {2,S} {4,D} +4 *3 [Cd,Cdd] u0 c0 {3,D} +""", + kinetics = None, +) + +entry( + index = 8, + label = "R4_S_(CO)_D", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 CO u0 {1,S} {3,S} +3 *2 Cd u0 {2,S} {4,D} +4 *3 [Cd,Cdd] u0 c0 {3,D} +""", + kinetics = None, +) + +entry( + index = 9, label = "R4_S_T", group = """ @@ -101,7 +140,20 @@ ) entry( - index = 7, + index = 10, + label = "R4_S_B", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *2 Cb u0 {2,S} {4,B} +4 *3 [Cb,Cbf] u0 c0 {3,B} +""", + kinetics = None, +) + +entry( + index = 11, label = "R4_S_CO", group = """ @@ -114,7 +166,7 @@ ) entry( - index = 8, + index = 12, label = "R4_S_CS", group = """ @@ -127,20 +179,20 @@ ) entry( - index = 9, + index = 13, label = "R4_D", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *2 [Cd,Ct,CO,CS] u0 {2,S} {4,[D,T]} -4 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {3,[D,T]} +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *2 [Cd,Ct,Cb,CO,CS] u0 {2,S} {4,[D,T,B]} +4 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd] u0 c0 {3,[D,T,B]} """, kinetics = None, ) entry( - index = 10, + index = 14, label = "R4_D_D", group = """ @@ -153,7 +205,7 @@ ) entry( - index = 11, + index = 15, label = "R4_D_T", group = """ @@ -166,7 +218,20 @@ ) entry( - index = 12, + index = 16, + label = "R4_D_B", + group = +""" +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *2 Cb u0 {2,S} {4,B} +4 *3 [Cb,Cbf] u0 c0 {3,B} +""", + kinetics = None, +) + +entry( + index = 17, label = "R4_D_CO", group = """ @@ -179,7 +244,7 @@ ) entry( - index = 13, + index = 18, label = "R4_D_CS", group = """ @@ -192,20 +257,20 @@ ) entry( - index = 14, + index = 19, label = "R4_T", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *2 [Cd,Ct,CO,CS] u0 {2,S} {4,[D,T]} -4 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {3,[D,T]} +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *2 [Cd,Ct,Cb,CO,CS] u0 {2,S} {4,[D,T,B]} +4 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd] u0 c0 {3,[D,T,B]} """, kinetics = None, ) entry( - index = 15, + index = 20, label = "R4_T_D", group = """ @@ -218,7 +283,7 @@ ) entry( - index = 16, + index = 21, label = "R4_T_T", group = """ @@ -231,7 +296,20 @@ ) entry( - index = 17, + index = 22, + label = "R4_T_B", + group = +""" +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *2 Cb u0 {2,S} {4,B} +4 *3 [Cb,Cbf] u0 c0 {3,B} +""", + kinetics = None, +) + +entry( + index = 23, label = "R4_T_CO", group = """ @@ -244,7 +322,7 @@ ) entry( - index = 18, + index = 24, label = "R4_T_CS", group = """ @@ -257,35 +335,35 @@ ) entry( - index = 19, + index = 25, label = "R5", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *5 R!H ux {2,[S,D,T,B]} {4,S} -4 *2 [Cd,Ct,CO,CS,N] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {4,[D,T]} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *5 R!H ux {2,[S,D,T,B]} {4,S} +4 *2 [Cd,Ct,Cb,CO,CS,N] u0 {3,S} {5,[D,T,B]} +5 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {4,[D,T,B]} """, kinetics = None, ) entry( - index = 20, + index = 26, label = "R5_SS", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 [Cd,Ct,CO,CS,N] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {4,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 [Cd,Ct,Cb,CO,CS,N] u0 {3,S} {5,[D,T,B]} +5 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {4,[D,T,B]} """, kinetics = None, ) entry( - index = 21, + index = 27, label = "R5_SS_D", group = """ @@ -299,7 +377,7 @@ ) entry( - index = 22, + index = 28, label = "R5_SS_T", group = """ @@ -313,7 +391,21 @@ ) entry( - index = 23, + index = 29, + label = "R5_SS_B", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 Cb u0 {3,S} {5,B} +5 *3 [Cb,Cbf] u0 c0 {4,B} +""", + kinetics = None, +) + +entry( + index = 30, label = "R5_SS_CO", group = """ @@ -327,7 +419,7 @@ ) entry( - index = 24, + index = 31, label = "R5_SS_CS", group = """ @@ -341,35 +433,35 @@ ) entry( - index = 25, + index = 32, label = "R5_SM", group = """ -1 *1 R!H u1 {2,S} -2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[B,T,D]} -3 *5 [Cd,Ct,Cb] u0 {2,[B,T,D]} {4,S} -4 *2 [Cd,Ct,CO,CS,N] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {4,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[B,T,D]} +3 *5 [Cd,Ct,Cb] u0 {2,[B,T,D]} {4,S} +4 *2 [Cd,Ct,Cb,CO,CS,N] u0 {3,S} {5,[D,T,B]} +5 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {4,[D,T,B]} """, kinetics = None, ) entry( - index = 26, + index = 33, label = "R5_SD", group = """ -1 *1 R!H u1 {2,S} -2 *4 Cd u0 {1,S} {3,D} -3 *5 Cd u0 {2,D} {4,S} -4 *2 [Cd,Ct,CO,CS,N] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {4,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 Cd u0 {1,S} {3,D} +3 *5 Cd u0 {2,D} {4,S} +4 *2 [Cd,Ct,Cb,CO,CS,N] u0 {3,S} {5,[D,T,B]} +5 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {4,[D,T,B]} """, kinetics = None, ) entry( - index = 27, + index = 34, label = "R5_SD_D", group = """ @@ -383,7 +475,7 @@ ) entry( - index = 28, + index = 35, label = "R5_SD_T", group = """ @@ -397,7 +489,21 @@ ) entry( - index = 29, + index = 36, + label = "R5_SD_B", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 Cd u0 {1,S} {3,D} +3 *5 Cd u0 {2,D} {4,S} +4 *2 Cb u0 {3,S} {5,B} +5 *3 [Cb,Cbf] u0 c0 {4,B} +""", + kinetics = None, +) + +entry( + index = 37, label = "R5_SD_CO", group = """ @@ -411,7 +517,7 @@ ) entry( - index = 30, + index = 38, label = "R5_SD_CS", group = """ @@ -425,21 +531,21 @@ ) entry( - index = 31, + index = 39, label = "R5_ST", group = """ -1 *1 R!H u1 {2,S} -2 *4 Ct u0 {1,S} {3,T} -3 *5 Ct u0 {2,T} {4,S} -4 *2 [Cd,Ct,CO,CS,N] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {4,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 Ct u0 {1,S} {3,T} +3 *5 Ct u0 {2,T} {4,S} +4 *2 [Cd,Ct,Cb,CO,CS,N] u0 {3,S} {5,[D,T,B]} +5 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {4,[D,T,B]} """, kinetics = None, ) entry( - index = 32, + index = 40, label = "R5_ST_D", group = """ @@ -453,7 +559,7 @@ ) entry( - index = 33, + index = 41, label = "R5_ST_T", group = """ @@ -467,7 +573,21 @@ ) entry( - index = 34, + index = 42, + label = "R5_ST_B", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 Ct u0 {1,S} {3,T} +3 *5 Ct u0 {2,T} {4,S} +4 *2 Cb u0 {3,S} {5,B} +5 *3 [Cb,Cbf] u0 c0 {4,B} +""", + kinetics = None, +) + +entry( + index = 43, label = "R5_ST_CO", group = """ @@ -481,7 +601,7 @@ ) entry( - index = 35, + index = 44, label = "R5_ST_CS", group = """ @@ -495,35 +615,49 @@ ) entry( - index = 36, + index = 45, + label = "R5_SB", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 Cb u0 {1,S} {3,B} +3 *5 Cb u0 {2,B} {4,S} +4 *2 [Cd,Ct,Cb,CO,CS,N] u0 {3,S} {5,[D,T,B]} +5 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {4,[D,T,B]} +""", + kinetics = None, +) + +entry( + index = 46, label = "R5_MS", group = """ -1 *1 [Cd,Ct,Cb] u1 {2,[B,T,D]} -2 *4 [Cd,Ct,Cb] u0 {1,[B,T,D]} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 [Cd,Ct,CO,CS,N] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {4,[D,T]} +1 *1 [Cd,Ct,Cb] u1 {2,[B,T,D]} +2 *4 [Cd,Ct,Cb] u0 {1,[B,T,D]} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 [Cd,Ct,Cb,CO,CS,N] u0 {3,S} {5,[D,T,B]} +5 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {4,[D,T,B]} """, kinetics = None, ) entry( - index = 37, + index = 47, label = "R5_DS", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 [Cd,Ct,CO,CS,N] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {4,[D,T]} +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 [Cd,Ct,Cb,CO,CS,N] u0 {3,S} {5,[D,T,B]} +5 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {4,[D,T,B]} """, kinetics = None, ) entry( - index = 38, + index = 48, label = "R5_DS_D", group = """ @@ -537,7 +671,7 @@ ) entry( - index = 39, + index = 49, label = "R5_DS_T", group = """ @@ -551,7 +685,21 @@ ) entry( - index = 40, + index = 50, + label = "R5_DS_B", + group = +""" +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 Cb u0 {3,S} {5,B} +5 *3 [Cb,Cbf] u0 c0 {4,B} +""", + kinetics = None, +) + +entry( + index = 51, label = "R5_DS_CO", group = """ @@ -565,7 +713,7 @@ ) entry( - index = 41, + index = 52, label = "R5_DS_CS", group = """ @@ -579,21 +727,21 @@ ) entry( - index = 42, + index = 53, label = "R5_TS", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 [Cd,Ct,CO,CS,N] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {4,[D,T]} +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 [Cd,Ct,Cb,CO,CS,N] u0 {3,S} {5,[D,T,B]} +5 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {4,[D,T,B]} """, kinetics = None, ) entry( - index = 43, + index = 54, label = "R5_TS_D", group = """ @@ -607,7 +755,7 @@ ) entry( - index = 44, + index = 55, label = "R5_TS_T", group = """ @@ -621,7 +769,21 @@ ) entry( - index = 45, + index = 56, + label = "R5_TS_B", + group = +""" +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 Cb u0 {3,S} {5,B} +5 *3 [Cb,Cbf] u0 c0 {4,B} +""", + kinetics = None, +) + +entry( + index = 57, label = "R5_TS_CO", group = """ @@ -635,7 +797,7 @@ ) entry( - index = 46, + index = 58, label = "R5_TS_CS", group = """ @@ -649,81 +811,81 @@ ) entry( - index = 47, + index = 59, label = "R5_MM", group = """ -1 *1 Cd u1 {2,[B,D]} -2 *4 [Cdd,Cbf] u0 {1,[B,D]} {3,[B,D]} -3 *5 [Cb,Cd] u0 {2,[B,D]} {4,S} -4 *2 [Cd,Ct,CO,CS,N] u0 {3,S} {5,[D,T]} -5 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {4,[D,T]} +1 *1 Cd u1 {2,[B,D]} +2 *4 [Cdd,Cbf] u0 {1,[B,D]} {3,[B,D]} +3 *5 [Cb,Cd] u0 {2,[B,D]} {4,S} +4 *2 [Cd,Ct,Cb,CO,CS,N] u0 {3,S} {5,[D,T,B]} +5 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {4,[D,T,B]} """, kinetics = None, ) entry( - index = 48, + index = 60, label = "R6", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *5 R!H ux {3,[S,D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,CS,N] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {5,[D,T]} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *5 R!H ux {3,[S,D,T,B]} {5,S} +5 *2 [Cd,Ct,Cb,CO,CS,N] u0 {4,S} {6,[D,T,B]} +6 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {5,[D,T,B]} """, kinetics = None, ) entry( - index = 49, + index = 61, label = "R6_RSR", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,S} -3 *6 R!H u0 {2,S} {4,[S,D,T,B]} -4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,CS,N] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {5,[D,T]} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H u0 {1,[S,D,T,B]} {3,S} +3 *6 R!H u0 {2,S} {4,[S,D,T,B]} +4 *5 R!H u0 {3,[S,D,T,B]} {5,S} +5 *2 [Cd,Ct,Cb,CO,CS,N] u0 {4,S} {6,[D,T,B]} +6 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {5,[D,T,B]} """, kinetics = None, ) entry( - index = 50, + index = 62, label = "R6_SSR", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,[S,D,T,B]} -4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {5,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 R!H u0 {2,S} {4,[S,D,T,B]} +4 *5 R!H u0 {3,[S,D,T,B]} {5,S} +5 *2 [Cd,Ct,Cb,CO,CS,N] u0 {4,S} {6,[D,T,B]} +6 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {5,[D,T,B]} """, kinetics = None, ) entry( - index = 51, + index = 63, label = "R6_SSS", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {5,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 [Cd,Ct,Cb,CO,CS,N] u0 {4,S} {6,[D,T,B]} +6 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {5,[D,T,B]} """, kinetics = None, ) entry( - index = 52, + index = 64, label = "R6_SSS_D", group = """ @@ -738,7 +900,7 @@ ) entry( - index = 53, + index = 65, label = "R6_SSS_T", group = """ @@ -753,7 +915,22 @@ ) entry( - index = 54, + index = 66, + label = "R6_SSS_B", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 Cb u0 {4,S} {6,B} +6 *3 [Cb,Cbf] u0 c0 {5,B} +""", + kinetics = None, +) + +entry( + index = 67, label = "R6_SSS_CO", group = """ @@ -768,7 +945,7 @@ ) entry( - index = 55, + index = 68, label = "R6_SSS_CS", group = """ @@ -783,22 +960,22 @@ ) entry( - index = 56, + index = 69, label = "R6_SSM", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {5,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *2 [Cd,Ct,Cb,CO,CS,N] u0 {4,S} {6,[D,T,B]} +6 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {5,[D,T,B]} """, kinetics = None, ) entry( - index = 57, + index = 70, label = "R6_SSM_D", group = """ @@ -813,7 +990,7 @@ ) entry( - index = 58, + index = 71, label = "R6_SSM_T", group = """ @@ -828,7 +1005,22 @@ ) entry( - index = 59, + index = 72, + label = "R6_SSM_B", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *2 Cb u0 {4,S} {6,B} +6 *3 [Cb,Cbf] u0 c0 {5,B} +""", + kinetics = None, +) + +entry( + index = 73, label = "R6_SSM_CO", group = """ @@ -843,7 +1035,7 @@ ) entry( - index = 60, + index = 74, label = "R6_SSM_CS", group = """ @@ -858,52 +1050,52 @@ ) entry( - index = 61, + index = 75, label = "R6_MSR", group = """ -1 *1 [Cd,Ct,Cb] u1 {2,[D,T,B]} -2 *4 [Cd,Ct,Cb] u0 {1,[D,T,B]} {3,S} -3 *6 R!H u0 {2,S} {4,[S,D,T,B]} -4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,CS,N] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {5,[D,T]} +1 *1 [Cd,Ct,Cb] u1 {2,[D,T,B]} +2 *4 [Cd,Ct,Cb] u0 {1,[D,T,B]} {3,S} +3 *6 R!H u0 {2,S} {4,[S,D,T,B]} +4 *5 R!H u0 {3,[S,D,T,B]} {5,S} +5 *2 [Cd,Ct,Cb,CO,CS,N] u0 {4,S} {6,[D,T,B]} +6 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {5,[D,T,B]} """, kinetics = None, ) entry( - index = 62, + index = 76, label = "R6_DSR", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,[S,D,T,B]} -4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {5,[D,T]} +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 R!H u0 {2,S} {4,[S,D,T,B]} +4 *5 R!H u0 {3,[S,D,T,B]} {5,S} +5 *2 [Cd,Ct,Cb,CO,CS,N] u0 {4,S} {6,[D,T,B]} +6 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {5,[D,T,B]} """, kinetics = None, ) entry( - index = 63, + index = 77, label = "R6_DSS", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {5,[D,T]} +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 [Cd,Ct,Cb,CO,CS,N] u0 {4,S} {6,[D,T,B]} +6 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {5,[D,T,B]} """, kinetics = None, ) entry( - index = 64, + index = 78, label = "R6_DSS_D", group = """ @@ -918,7 +1110,7 @@ ) entry( - index = 65, + index = 79, label = "R6_DSS_T", group = """ @@ -933,7 +1125,22 @@ ) entry( - index = 66, + index = 80, + label = "R6_DSS_B", + group = +""" +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 Cb u0 {4,S} {6,B} +6 *3 [Cb,Cbf] u0 c0 {5,B} +""", + kinetics = None, +) + +entry( + index = 81, label = "R6_DSS_CO", group = """ @@ -948,7 +1155,7 @@ ) entry( - index = 67, + index = 82, label = "R6_DSS_CS", group = """ @@ -963,22 +1170,22 @@ ) entry( - index = 68, + index = 83, label = "R6_DSM", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {5,[D,T]} +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *2 [Cd,Ct,Cb,CO,CS,N] u0 {4,S} {6,[D,T,B]} +6 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {5,[D,T,B]} """, kinetics = None, ) entry( - index = 69, + index = 84, label = "R6_DSM_D", group = """ @@ -993,7 +1200,7 @@ ) entry( - index = 70, + index = 85, label = "R6_DSM_T", group = """ @@ -1008,7 +1215,37 @@ ) entry( - index = 71, + index = 86, + label = "R6_DSB_T", + group = +""" +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 Cb u0 {2,S} {4,B} +4 *5 Cb u0 {3,B} {5,S} +5 *2 Ct u0 {4,S} {6,T} +6 *3 Ct u0 c0 {5,T} +""", + kinetics = None, +) + +entry( + index = 87, + label = "R6_DSM_B", + group = +""" +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *2 Cb u0 {4,S} {6,B} +6 *3 [Cb,Cbf] u0 c0 {5,B} +""", + kinetics = None, +) + +entry( + index = 88, label = "R6_DSM_CO", group = """ @@ -1023,7 +1260,7 @@ ) entry( - index = 72, + index = 89, label = "R6_DSM_CS", group = """ @@ -1038,37 +1275,37 @@ ) entry( - index = 73, + index = 90, label = "R6_TSR", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,[S,D,T,B]} -4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {5,[D,T]} +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 R!H u0 {2,S} {4,[S,D,T,B]} +4 *5 R!H u0 {3,[S,D,T,B]} {5,S} +5 *2 [Cd,Ct,Cb,CO,CS,N] u0 {4,S} {6,[D,T,B]} +6 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {5,[D,T,B]} """, kinetics = None, ) entry( - index = 74, + index = 91, label = "R6_TSS", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {5,[D,T]} +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 [Cd,Ct,Cb,CO,CS,N] u0 {4,S} {6,[D,T,B]} +6 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {5,[D,T,B]} """, kinetics = None, ) entry( - index = 75, + index = 92, label = "R6_TSS_D", group = """ @@ -1083,7 +1320,7 @@ ) entry( - index = 76, + index = 93, label = "R6_TSS_T", group = """ @@ -1098,7 +1335,22 @@ ) entry( - index = 77, + index = 94, + label = "R6_TSS_B", + group = +""" +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 Cb u0 {4,S} {6,B} +6 *3 [Cb,Cbf] u0 c0 {5,B} +""", + kinetics = None, +) + +entry( + index = 95, label = "R6_TSS_CO", group = """ @@ -1113,7 +1365,7 @@ ) entry( - index = 78, + index = 96, label = "R6_TSS_CS", group = """ @@ -1128,22 +1380,22 @@ ) entry( - index = 79, + index = 97, label = "R6_TSM", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 [Cd,Ct,CO,CS] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {5,[D,T]} +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *2 [Cd,Ct,Cb,CO,CS,N] u0 {4,S} {6,[D,T,B]} +6 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {5,[D,T,B]} """, kinetics = None, ) entry( - index = 80, + index = 98, label = "R6_TSM_D", group = """ @@ -1158,7 +1410,7 @@ ) entry( - index = 81, + index = 99, label = "R6_TSM_T", group = """ @@ -1173,7 +1425,22 @@ ) entry( - index = 82, + index = 100, + label = "R6_TSM_B", + group = +""" +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *2 Cb u0 {4,S} {6,B} +6 *3 [Cb,Cbf] u0 c0 {5,B} +""", + kinetics = None, +) + +entry( + index = 101, label = "R6_TSM_CO", group = """ @@ -1188,7 +1455,7 @@ ) entry( - index = 83, + index = 102, label = "R6_TSM_CS", group = """ @@ -1203,22 +1470,22 @@ ) entry( - index = 84, + index = 103, label = "R6_SMS", group = """ -1 *1 R!H u1 {2,S} -2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} -3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 [Cd,Ct,CO,CS,N] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {5,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} +3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 [Cd,Ct,Cb,CO,CS,N] u0 {4,S} {6,[D,T,B]} +6 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {5,[D,T,B]} """, kinetics = None, ) entry( - index = 85, + index = 104, label = "R6_SMS_D", group = """ @@ -1233,7 +1500,7 @@ ) entry( - index = 86, + index = 105, label = "R6_SMS_T", group = """ @@ -1248,7 +1515,22 @@ ) entry( - index = 87, + index = 106, + label = "R6_SMS_B", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} +3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 Cb u0 {4,S} {6,B} +6 *3 [Cb,Cbf] u0 c0 {5,B} +""", + kinetics = None, +) + +entry( + index = 107, label = "R6_SMS_CO", group = """ @@ -1263,7 +1545,7 @@ ) entry( - index = 88, + index = 108, label = "R6_SMS_CS", group = """ @@ -1278,93 +1560,93 @@ ) entry( - index = 89, + index = 109, label = "R6_SMM", group = """ -1 *1 R!H u1 {2,S} -2 *4 [Cd,Cb] u0 {1,S} {3,[D,B]} -3 *6 [Cdd,Cbf] u0 {2,[D,B]} {4,[D,B]} -4 *5 [Cd,Cb] u0 {3,[D,B]} {5,S} -5 *2 [Cd,Ct,CO,CS,N] u0 {4,S} {6,[D,T]} -6 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {5,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 [Cd,Cb] u0 {1,S} {3,[D,B]} +3 *6 [Cdd,Cbf] u0 {2,[D,B]} {4,[D,B]} +4 *5 [Cd,Cb] u0 {3,[D,B]} {5,S} +5 *2 [Cd,Ct,Cb,CO,CS,N] u0 {4,S} {6,[D,T,B]} +6 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {5,[D,T,B]} """, kinetics = None, ) entry( - index = 90, + index = 110, label = "R7plus", group = "OR{R7, R8, R9}", kinetics = None, ) entry( - index = 91, + index = 111, label = "R7", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} -5 *5 R!H ux {4,[S,D,T,B]} {6,S} -6 *2 [Cd,Ct,CO,CS,N] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {6,[D,T]} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *5 R!H ux {4,[S,D,T,B]} {6,S} +6 *2 [Cd,Ct,Cb,CO,CS,N] u0 {5,S} {7,[D,T,B]} +7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {6,[D,T,B]} """, kinetics = None, ) entry( - index = 92, + index = 112, label = "R7_RSSR", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,[S,D,T,B]} -5 *5 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 [Cd,Ct,CO,CS,N] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {6,[D,T]} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H u0 {1,[S,D,T,B]} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,[S,D,T,B]} +5 *5 R!H u0 {4,[S,D,T,B]} {6,S} +6 *2 [Cd,Ct,Cb,CO,CS,N] u0 {5,S} {7,[D,T,B]} +7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {6,[D,T,B]} """, kinetics = None, ) entry( - index = 93, + index = 113, label = "R7_SSSR", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,[S,D,T,B]} -5 *5 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 [Cd,Ct,CO,CS] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {6,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,[S,D,T,B]} +5 *5 R!H u0 {4,[S,D,T,B]} {6,S} +6 *2 [Cd,Ct,Cb,CO,CS,N] u0 {5,S} {7,[D,T,B]} +7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {6,[D,T,B]} """, kinetics = None, ) entry( - index = 94, + index = 114, label = "R7_SSSS", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [Cd,Ct,CO,CS] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {6,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 [Cd,Ct,Cb,CO,CS,N] u0 {5,S} {7,[D,T,B]} +7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {6,[D,T,B]} """, kinetics = None, ) entry( - index = 95, + index = 115, label = "R7_SSSS_D", group = """ @@ -1380,7 +1662,7 @@ ) entry( - index = 96, + index = 116, label = "R7_SSSS_T", group = """ @@ -1396,7 +1678,23 @@ ) entry( - index = 97, + index = 117, + label = "R7_SSSS_B", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 Cb u0 {5,S} {7,B} +7 *3 [Cb,Cbf] u0 c0 {6,B} +""", + kinetics = None, +) + +entry( + index = 118, label = "R7_SSSS_CO", group = """ @@ -1412,7 +1710,7 @@ ) entry( - index = 98, + index = 119, label = "R7_SSSS_CS", group = """ @@ -1428,23 +1726,23 @@ ) entry( - index = 99, + index = 120, label = "R7_SSSM", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} -5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 [Cd,Ct,CO,CS] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {6,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} +5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} +6 *2 [Cd,Ct,Cb,CO,CS,N] u0 {5,S} {7,[D,T,B]} +7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {6,[D,T,B]} """, kinetics = None, ) entry( - index = 100, + index = 121, label = "R7_SSSM_D", group = """ @@ -1460,7 +1758,7 @@ ) entry( - index = 101, + index = 122, label = "R7_SSSM_T", group = """ @@ -1476,7 +1774,23 @@ ) entry( - index = 102, + index = 123, + label = "R7_SSSM_B", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} +5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} +6 *2 Cb u0 {5,S} {7,B} +7 *3 [Cb,Cbf] u0 c0 {6,B} +""", + kinetics = None, +) + +entry( + index = 124, label = "R7_SSSM_CO", group = """ @@ -1492,7 +1806,7 @@ ) entry( - index = 103, + index = 125, label = "R7_SSSM_CS", group = """ @@ -1508,55 +1822,55 @@ ) entry( - index = 104, + index = 126, label = "R7_MSSR", group = """ -1 *1 [Cd,Ct,Cb] u1 {2,[D,B,T]} -2 *4 [Cd,Ct,Cb] u0 {1,[D,B,T]} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,[S,D,T,B]} -5 *5 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 [Cd,Ct,CO,CS,N] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {6,[D,T]} +1 *1 [Cd,Ct,Cb] u1 {2,[D,B,T]} +2 *4 [Cd,Ct,Cb] u0 {1,[D,B,T]} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,[S,D,T,B]} +5 *5 R!H u0 {4,[S,D,T,B]} {6,S} +6 *2 [Cd,Ct,Cb,CO,CS,N] u0 {5,S} {7,[D,T,B]} +7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {6,[D,T,B]} """, kinetics = None, ) entry( - index = 105, + index = 127, label = "R7_DSSR", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,[S,D,T,B]} -5 *5 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 [Cd,Ct,CO,CS] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {6,[D,T]} +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,[S,D,T,B]} +5 *5 R!H u0 {4,[S,D,T,B]} {6,S} +6 *2 [Cd,Ct,Cb,CO,CS,N] u0 {5,S} {7,[D,T,B]} +7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {6,[D,T,B]} """, kinetics = None, ) entry( - index = 106, + index = 128, label = "R7_DSSS", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [Cd,Ct,CO,CS] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {6,[D,T]} +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 [Cd,Ct,Cb,CO,CS,N] u0 {5,S} {7,[D,T,B]} +7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {6,[D,T,B]} """, kinetics = None, ) entry( - index = 107, + index = 129, label = "R7_DSSS_D", group = """ @@ -1572,7 +1886,7 @@ ) entry( - index = 108, + index = 130, label = "R7_DSSS_T", group = """ @@ -1588,7 +1902,23 @@ ) entry( - index = 109, + index = 131, + label = "R7_DSSS_B", + group = +""" +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 Cb u0 {5,S} {7,B} +7 *3 [Cb,Cbf] u0 c0 {6,B} +""", + kinetics = None, +) + +entry( + index = 132, label = "R7_DSSS_CO", group = """ @@ -1604,7 +1934,7 @@ ) entry( - index = 110, + index = 133, label = "R7_DSSS_CS", group = """ @@ -1620,23 +1950,23 @@ ) entry( - index = 111, + index = 134, label = "R7_DSSM", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} -5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 [Cd,Ct,CO,CS] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {6,[D,T]} +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} +5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} +6 *2 [Cd,Ct,Cb,CO,CS,N] u0 {5,S} {7,[D,T,B]} +7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {6,[D,T,B]} """, kinetics = None, ) entry( - index = 112, + index = 135, label = "R7_DSSM_D", group = """ @@ -1652,7 +1982,7 @@ ) entry( - index = 113, + index = 136, label = "R7_DSSM_T", group = """ @@ -1668,7 +1998,23 @@ ) entry( - index = 114, + index = 137, + label = "R7_DSSM_B", + group = +""" +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} +5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} +6 *2 Cb u0 {5,S} {7,B} +7 *3 [Cb,Cbf] u0 c0 {6,B} +""", + kinetics = None, +) + +entry( + index = 138, label = "R7_DSSM_CO", group = """ @@ -1684,7 +2030,7 @@ ) entry( - index = 115, + index = 139, label = "R7_DSSM_CS", group = """ @@ -1700,39 +2046,39 @@ ) entry( - index = 116, + index = 140, label = "R7_TSSR", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,[S,D,T,B]} -5 *5 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 [Cd,Ct,CO,CS] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {6,[D,T]} +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,[S,D,T,B]} +5 *5 R!H u0 {4,[S,D,T,B]} {6,S} +6 *2 [Cd,Ct,Cb,CO,CS,N] u0 {5,S} {7,[D,T,B]} +7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {6,[D,T,B]} """, kinetics = None, ) entry( - index = 117, + index = 141, label = "R7_TSSS", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [Cd,Ct,CO,CS] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {6,[D,T]} +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 [Cd,Ct,Cb,CO,CS,N] u0 {5,S} {7,[D,T,B]} +7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {6,[D,T,B]} """, kinetics = None, ) entry( - index = 118, + index = 142, label = "R7_TSSS_D", group = """ @@ -1748,7 +2094,7 @@ ) entry( - index = 119, + index = 143, label = "R7_TSSS_T", group = """ @@ -1764,7 +2110,23 @@ ) entry( - index = 120, + index = 144, + label = "R7_TSSS_B", + group = +""" +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 Cb u0 {5,S} {7,B} +7 *3 [Cb,Cbf] u0 c0 {6,B} +""", + kinetics = None, +) + +entry( + index = 145, label = "R7_TSSS_CO", group = """ @@ -1780,7 +2142,7 @@ ) entry( - index = 121, + index = 146, label = "R7_TSSS_CS", group = """ @@ -1796,23 +2158,23 @@ ) entry( - index = 122, + index = 147, label = "R7_TSSM", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} -5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 [Cd,Ct,CO,CS] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {6,[D,T]} +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} +5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} +6 *2 [Cd,Ct,Cb,CO,CS,N] u0 {5,S} {7,[D,T,B]} +7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {6,[D,T,B]} """, kinetics = None, ) entry( - index = 123, + index = 148, label = "R7_TSSM_D", group = """ @@ -1828,7 +2190,7 @@ ) entry( - index = 124, + index = 149, label = "R7_TSSM_T", group = """ @@ -1844,7 +2206,23 @@ ) entry( - index = 125, + index = 150, + label = "R7_TSSM_B", + group = +""" +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} +5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} +6 *2 Cb u0 {5,S} {7,B} +7 *3 [Cb,Cbf] u0 c0 {6,B} +""", + kinetics = None, +) + +entry( + index = 151, label = "R7_TSSM_CO", group = """ @@ -1860,7 +2238,7 @@ ) entry( - index = 126, + index = 152, label = "R7_TSSM_CS", group = """ @@ -1876,39 +2254,39 @@ ) entry( - index = 127, + index = 153, label = "R7_RSMS", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [Cd,Ct,CO,CS,N] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {6,[D,T]} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H u0 {1,[S,D,T,B]} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 [Cd,Ct,Cb,CO,CS,N] u0 {5,S} {7,[D,T,B]} +7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {6,[D,T,B]} """, kinetics = None, ) entry( - index = 128, + index = 154, label = "R7_SSMS", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [Cd,Ct,CO,CS] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {6,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 [Cd,Ct,Cb,CO,CS,N] u0 {5,S} {7,[D,T,B]} +7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {6,[D,T,B]} """, kinetics = None, ) entry( - index = 129, + index = 155, label = "R7_SSMS_D", group = """ @@ -1924,7 +2302,7 @@ ) entry( - index = 130, + index = 156, label = "R7_SSMS_T", group = """ @@ -1940,7 +2318,23 @@ ) entry( - index = 131, + index = 157, + label = "R7_SSMS_B", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 Cb u0 {5,S} {7,B} +7 *3 [Cb,Cbf] u0 c0 {6,B} +""", + kinetics = None, +) + +entry( + index = 158, label = "R7_SSMS_CO", group = """ @@ -1956,7 +2350,7 @@ ) entry( - index = 132, + index = 159, label = "R7_SSMS_CS", group = """ @@ -1972,39 +2366,39 @@ ) entry( - index = 133, + index = 160, label = "R7_MSMS", group = """ -1 *1 [Cd,Ct,Cb] u1 {2,[B,T,D]} -2 *4 [Cd,Ct,Cb] u0 {1,[B,T,D]} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [Cd,Ct,CO,CS,N] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {6,[D,T]} +1 *1 [Cd,Ct,Cb] u1 {2,[B,T,D]} +2 *4 [Cd,Ct,Cb] u0 {1,[B,T,D]} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 [Cd,Ct,Cb,CO,CS,N] u0 {5,S} {7,[D,T,B]} +7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {6,[D,T,B]} """, kinetics = None, ) entry( - index = 134, + index = 161, label = "R7_DSMS", group = """ -1 *1 Cd u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [Cd,Ct,CO,CS] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {6,[D,T]} +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 [Cd,Ct,Cb,CO,CS,N] u0 {5,S} {7,[D,T,B]} +7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {6,[D,T,B]} """, kinetics = None, ) entry( - index = 135, + index = 162, label = "R7_DSMS_D", group = """ @@ -2020,7 +2414,7 @@ ) entry( - index = 136, + index = 163, label = "R7_DSMS_T", group = """ @@ -2036,7 +2430,23 @@ ) entry( - index = 137, + index = 164, + label = "R7_DSMS_B", + group = +""" +1 *1 Cd u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 Cb u0 {5,S} {7,B} +7 *3 [Cb,Cbf] u0 c0 {6,B} +""", + kinetics = None, +) + +entry( + index = 165, label = "R7_DSMS_CO", group = """ @@ -2052,7 +2462,7 @@ ) entry( - index = 138, + index = 166, label = "R7_DSMS_CS", group = """ @@ -2068,23 +2478,23 @@ ) entry( - index = 139, + index = 167, label = "R7_TSMS", group = """ -1 *1 Ct u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} -4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [Cd,Ct,CO,CS] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {6,[D,T]} +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 [Cd,Ct,Cb,CO,CS,N] u0 {5,S} {7,[D,T,B]} +7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {6,[D,T,B]} """, kinetics = None, ) entry( - index = 140, + index = 168, label = "R7_TSMS_D", group = """ @@ -2100,7 +2510,7 @@ ) entry( - index = 141, + index = 169, label = "R7_TSMS_T", group = """ @@ -2116,7 +2526,23 @@ ) entry( - index = 142, + index = 170, + label = "R7_TSMS_B", + group = +""" +1 *1 Ct u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} +4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 Cb u0 {5,S} {7,B} +7 *3 [Cb,Cbf] u0 c0 {6,B} +""", + kinetics = None, +) + +entry( + index = 171, label = "R7_TSMS_CO", group = """ @@ -2132,7 +2558,7 @@ ) entry( - index = 143, + index = 172, label = "R7_TSMS_CS", group = """ @@ -2148,39 +2574,39 @@ ) entry( - index = 144, + index = 173, label = "R7_SMSR", group = """ -1 *1 R!H u1 {2,S} -2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} -3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} -4 *7 R!H u0 {3,S} {5,[S,D,T,B]} -5 *5 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 [Cd,Ct,CO,CS,N] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {6,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} +3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} +4 *7 R!H u0 {3,S} {5,[S,D,T,B]} +5 *5 R!H u0 {4,[S,D,T,B]} {6,S} +6 *2 [Cd,Ct,Cb,CO,CS,N] u0 {5,S} {7,[D,T,B]} +7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {6,[D,T,B]} """, kinetics = None, ) entry( - index = 145, + index = 174, label = "R7_SMSS", group = """ -1 *1 R!H u1 {2,S} -2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} -3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [Cd,Ct,CO,CS] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {6,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} +3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} +4 *7 R!H u0 {3,S} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 [Cd,Ct,Cb,CO,CS,N] u0 {5,S} {7,[D,T,B]} +7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {6,[D,T,B]} """, kinetics = None, ) entry( - index = 146, + index = 175, label = "R7_SMSS_D", group = """ @@ -2196,7 +2622,7 @@ ) entry( - index = 147, + index = 176, label = "R7_SMSS_T", group = """ @@ -2212,7 +2638,23 @@ ) entry( - index = 148, + index = 177, + label = "R7_SMSS_B", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} +3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} +4 *7 R!H u0 {3,S} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 Cb u0 {5,S} {7,B} +7 *3 [Cb,Cbf] u0 c0 {6,B} +""", + kinetics = None, +) + +entry( + index = 178, label = "R7_SMSS_CO", group = """ @@ -2228,7 +2670,7 @@ ) entry( - index = 149, + index = 179, label = "R7_SMSS_CS", group = """ @@ -2244,23 +2686,23 @@ ) entry( - index = 150, + index = 180, label = "R7_SMSM", group = """ -1 *1 R!H u1 {2,S} -2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} -3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} -4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} -5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 [Cd,Ct,CO,CS] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,O2d,S2d,Cdd] u0 c0 {6,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} +3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} +4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} +5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} +6 *2 [Cd,Ct,Cb,CO,CS,N] u0 {5,S} {7,[D,T,B]} +7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {6,[D,T,B]} """, kinetics = None, ) entry( - index = 151, + index = 181, label = "R7_SMSM_D", group = """ @@ -2276,7 +2718,7 @@ ) entry( - index = 152, + index = 182, label = "R7_SMSM_T", group = """ @@ -2292,7 +2734,23 @@ ) entry( - index = 153, + index = 183, + label = "R7_SMSM_B", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} +3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} +4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} +5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} +6 *2 Cb u0 {5,S} {7,B} +7 *3 [Cb,Cbf] u0 c0 {6,B} +""", + kinetics = None, +) + +entry( + index = 184, label = "R7_SMSM_CO", group = """ @@ -2308,7 +2766,7 @@ ) entry( - index = 154, + index = 185, label = "R7_SMSM_CS", group = """ @@ -2324,90 +2782,90 @@ ) entry( - index = 155, + index = 186, label = "R7_MMSR", group = """ -1 *1 [Cb,Cd] u1 {2,[B,D]} -2 *4 [Cbf,Cdd] u0 {1,[B,D]} {3,[B,D]} -3 *6 [Cb,Cd] u0 {2,[B,D]} {4,S} -4 *7 R!H u0 {3,S} {5,[S,D,T,B]} -5 *5 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 [Cd,Ct,CO,CS,N] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {6,[D,T]} +1 *1 [Cb,Cd] u1 {2,[B,D]} +2 *4 [Cbf,Cdd] u0 {1,[B,D]} {3,[B,D]} +3 *6 [Cb,Cd] u0 {2,[B,D]} {4,S} +4 *7 R!H u0 {3,S} {5,[S,D,T,B]} +5 *5 R!H u0 {4,[S,D,T,B]} {6,S} +6 *2 [Cd,Ct,Cb,CO,CS,N] u0 {5,S} {7,[D,T,B]} +7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {6,[D,T,B]} """, kinetics = None, ) entry( - index = 156, + index = 187, label = "R7_RSMM", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,S} -3 *6 [Cb,Cd] u0 {2,S} {4,[D,B]} -4 *7 [Cbf,Cdd] u0 {3,[D,B]} {5,[D,B]} -5 *5 [Cb,Cd] u0 {4,[D,B]} {6,S} -6 *2 [Cd,Ct,CO,CS,N] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {6,[D,T]} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H u0 {1,[S,D,T,B]} {3,S} +3 *6 [Cb,Cd] u0 {2,S} {4,[D,B]} +4 *7 [Cbf,Cdd] u0 {3,[D,B]} {5,[D,B]} +5 *5 [Cb,Cd] u0 {4,[D,B]} {6,S} +6 *2 [Cd,Ct,Cb,CO,CS,N] u0 {5,S} {7,[D,T,B]} +7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {6,[D,T,B]} """, kinetics = None, ) entry( - index = 157, + index = 188, label = "R7_SMMS", group = """ -1 *1 R!H u1 {2,S} -2 *4 [Cb,Cd] u0 {1,S} {3,[D,B]} -3 *6 [Cbf,Cdd] u0 {2,[D,B]} {4,[D,B]} -4 *7 [Cb,Cd] u0 {3,[D,B]} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [Cd,Ct,CO,CS,N] u0 {5,S} {7,[D,T]} -7 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {6,[D,T]} +1 *1 R!H u1 {2,S} +2 *4 [Cb,Cd] u0 {1,S} {3,[D,B]} +3 *6 [Cbf,Cdd] u0 {2,[D,B]} {4,[D,B]} +4 *7 [Cb,Cd] u0 {3,[D,B]} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 [Cd,Ct,Cb,CO,CS,N] u0 {5,S} {7,[D,T,B]} +7 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {6,[D,T,B]} """, kinetics = None, ) entry( - index = 158, + index = 189, label = "R8", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} -5 *8 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} -6 *5 R!H ux {5,[S,D,T,B]} {7,S} -7 *2 [Cd,Ct,CO,CS,N] u0 {6,S} {8,[D,T]} -8 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {7,[D,T]} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *8 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *5 R!H ux {5,[S,D,T,B]} {7,S} +7 *2 [Cd,Ct,Cb,CO,CS,N] u0 {6,S} {8,[D,T,B]} +8 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {7,[D,T,B]} """, kinetics = None, ) entry( - index = 159, + index = 190, label = "R9", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} -5 *8 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} -6 *9 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} -7 *5 R!H ux {6,[S,D,T,B]} {8,S} -8 *2 [Cd,Ct,CO,CS,N] u0 {7,S} {9,[D,T]} -9 *3 [Cd,Ct,O2d,S2d,Cdd,N] u0 c0 {8,[D,T]} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *8 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *9 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *5 R!H ux {6,[S,D,T,B]} {8,S} +8 *2 [Cd,Ct,Cb,CO,CS,N] u0 {7,S} {9,[D,T,B]} +9 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {8,[D,T,B]} """, kinetics = None, ) entry( - index = 160, + index = 191, label = "doublebond_intra", group = """ @@ -2418,7 +2876,7 @@ ) entry( - index = 161, + index = 192, label = "doublebond_intra_2H", group = """ @@ -2431,7 +2889,7 @@ ) entry( - index = 162, + index = 193, label = "doublebond_intra_2H_pri", group = """ @@ -2445,7 +2903,7 @@ ) entry( - index = 163, + index = 194, label = "doublebond_intra_2H_secNd", group = """ @@ -2459,7 +2917,7 @@ ) entry( - index = 164, + index = 195, label = "doublebond_intra_2H_secDe", group = """ @@ -2473,7 +2931,7 @@ ) entry( - index = 165, + index = 196, label = "doublebond_intra_HNd", group = """ @@ -2486,7 +2944,7 @@ ) entry( - index = 166, + index = 197, label = "doublebond_intra_HNd_pri", group = """ @@ -2500,7 +2958,7 @@ ) entry( - index = 167, + index = 198, label = "doublebond_intra_HNd_secNd", group = """ @@ -2514,7 +2972,7 @@ ) entry( - index = 168, + index = 199, label = "doublebond_intra_HNd_secDe", group = """ @@ -2528,7 +2986,7 @@ ) entry( - index = 169, + index = 200, label = "doublebond_intra_HDe", group = """ @@ -2541,7 +2999,7 @@ ) entry( - index = 170, + index = 201, label = "doublebond_intra_HDe_pri", group = """ @@ -2555,7 +3013,7 @@ ) entry( - index = 171, + index = 202, label = "doublebond_intra_HCd_pri", group = """ @@ -2569,7 +3027,7 @@ ) entry( - index = 172, + index = 203, label = "doublebond_intra_HCt_pri", group = """ @@ -2583,7 +3041,7 @@ ) entry( - index = 173, + index = 204, label = "doublebond_intra_HDe_secNd", group = """ @@ -2597,7 +3055,7 @@ ) entry( - index = 174, + index = 205, label = "doublebond_intra_HDe_secDe", group = """ @@ -2611,7 +3069,7 @@ ) entry( - index = 175, + index = 206, label = "doublebond_intra_NdNd", group = """ @@ -2624,7 +3082,7 @@ ) entry( - index = 176, + index = 207, label = "doublebond_intra_NdNd_pri", group = """ @@ -2638,7 +3096,7 @@ ) entry( - index = 177, + index = 208, label = "doublebond_intra_NdNd_secNd", group = """ @@ -2652,7 +3110,7 @@ ) entry( - index = 178, + index = 209, label = "doublebond_intra_NdNd_secDe", group = """ @@ -2666,7 +3124,7 @@ ) entry( - index = 179, + index = 210, label = "doublebond_intra_NdDe", group = """ @@ -2679,7 +3137,7 @@ ) entry( - index = 180, + index = 211, label = "doublebond_intra_NdDe_pri", group = """ @@ -2693,7 +3151,7 @@ ) entry( - index = 181, + index = 212, label = "doublebond_intra_NdCd_pri", group = """ @@ -2707,7 +3165,7 @@ ) entry( - index = 182, + index = 213, label = "doublebond_intra_NdCt_pri", group = """ @@ -2721,7 +3179,7 @@ ) entry( - index = 183, + index = 214, label = "doublebond_intra_NdDe_secNd", group = """ @@ -2735,7 +3193,7 @@ ) entry( - index = 184, + index = 215, label = "doublebond_intra_NdDe_secDe", group = """ @@ -2749,7 +3207,7 @@ ) entry( - index = 185, + index = 216, label = "doublebond_intra_DeDe", group = """ @@ -2762,7 +3220,7 @@ ) entry( - index = 186, + index = 217, label = "doublebond_intra_DeDe_pri", group = """ @@ -2776,7 +3234,7 @@ ) entry( - index = 187, + index = 218, label = "doublebond_intra_DeDe_secNd", group = """ @@ -2790,7 +3248,7 @@ ) entry( - index = 188, + index = 219, label = "doublebond_intra_DeDe_secDe", group = """ @@ -2804,7 +3262,7 @@ ) entry( - index = 189, + index = 220, label = "triplebond_intra", group = """ @@ -2815,7 +3273,7 @@ ) entry( - index = 190, + index = 221, label = "triplebond_intra_H", group = """ @@ -2827,7 +3285,7 @@ ) entry( - index = 191, + index = 222, label = "triplebond_intra_Nd", group = """ @@ -2839,7 +3297,7 @@ ) entry( - index = 192, + index = 223, label = "triplebond_intra_De", group = """ @@ -2851,7 +3309,52 @@ ) entry( - index = 193, + index = 224, + label = "benzenebond_intra", + group = +""" +1 *2 Cb u0 r1 {2,B} +2 *3 [Cb,Cbf] u0 c0 r1 {1,B} +""", + kinetics = None, +) + +entry( + index = 225, + label = "benzenebond_intra_CbCb", + group = +""" +1 *2 Cb u0 r1 {2,B} +2 *3 Cb u0 c0 r1 {1,B} +""", + kinetics = None, +) + +entry( + index = 226, + label = "benzenebond_intra_CbCbH", + group = +""" +1 *2 Cb u0 r1 {2,B} +2 *3 Cb u0 c0 r1 {1,B} {3,S} +3 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 227, + label = "benzenebond_intra_CbCbf", + group = +""" +1 *2 Cb u0 r1 {2,B} +2 *3 Cbf u0 c0 r1 {1,B} +""", + kinetics = None, +) + +entry( + index = 228, label = "carbonylbond_intra", group = """ @@ -2862,7 +3365,7 @@ ) entry( - index = 194, + index = 229, label = "carbonylbond_intra_H", group = """ @@ -2874,7 +3377,7 @@ ) entry( - index = 195, + index = 230, label = "carbonylbond_intra_Nd", group = """ @@ -2886,7 +3389,7 @@ ) entry( - index = 196, + index = 231, label = "carbonylbond_intra_De", group = """ @@ -2898,7 +3401,7 @@ ) entry( - index = 197, + index = 232, label = "radadd_intra_cs", group = """ @@ -2908,7 +3411,7 @@ ) entry( - index = 198, + index = 233, label = "radadd_intra_cs2H", group = """ @@ -2920,7 +3423,7 @@ ) entry( - index = 199, + index = 234, label = "radadd_intra_csHNd", group = """ @@ -2932,7 +3435,7 @@ ) entry( - index = 200, + index = 235, label = "radadd_intra_csHDe", group = """ @@ -2944,7 +3447,7 @@ ) entry( - index = 201, + index = 236, label = "radadd_intra_csHCd", group = """ @@ -2956,7 +3459,7 @@ ) entry( - index = 202, + index = 237, label = "radadd_intra_csHCt", group = """ @@ -2968,7 +3471,19 @@ ) entry( - index = 203, + index = 238, + label = "radadd_intra_csHCb", + group = +""" +1 *1 Cs u1 {2,S} {3,S} +2 H u0 {1,S} +3 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 239, label = "radadd_intra_csNdNd", group = """ @@ -2980,7 +3495,7 @@ ) entry( - index = 204, + index = 240, label = "radadd_intra_csNdDe", group = """ @@ -2992,7 +3507,7 @@ ) entry( - index = 205, + index = 241, label = "radadd_intra_csNdCd", group = """ @@ -3004,7 +3519,7 @@ ) entry( - index = 206, + index = 242, label = "radadd_intra_csNdCt", group = """ @@ -3016,7 +3531,7 @@ ) entry( - index = 207, + index = 243, label = "radadd_intra_csDeDe", group = """ @@ -3028,7 +3543,7 @@ ) entry( - index = 208, + index = 244, label = "radadd_intra_O", group = """ @@ -3038,7 +3553,7 @@ ) entry( - index = 209, + index = 245, label = "radadd_intra_Cb", group = """ @@ -3048,7 +3563,7 @@ ) entry( - index = 210, + index = 246, label = "radadd_intra_cdsingle", group = """ @@ -3059,7 +3574,7 @@ ) entry( - index = 211, + index = 247, label = "radadd_intra_cdsingleH", group = """ @@ -3070,7 +3585,7 @@ ) entry( - index = 212, + index = 248, label = "radadd_intra_cdsingleNd", group = """ @@ -3081,7 +3596,18 @@ ) entry( - index = 213, + index = 249, + label = "radadd_intra_cd_Cs", + group = +""" +1 *1 Cd u1 {2,S} +2 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 250, label = "radadd_intra_cdsingleDe", group = """ @@ -3092,7 +3618,7 @@ ) entry( - index = 214, + index = 251, label = "radadd_intra_cddouble", group = """ @@ -3103,7 +3629,7 @@ ) entry( - index = 215, + index = 252, label = "radadd_intra_CO", group = """ @@ -3114,7 +3640,7 @@ ) entry( - index = 216, + index = 253, label = "radadd_intra_Ct", group = """ @@ -3130,45 +3656,57 @@ L2: R4 L3: R4_S L4: R4_S_D + L5: R4_S_(Cm)_D + L6: R4_S_(Cd)_D + L6: R4_S_(CO)_D L4: R4_S_T + L4: R4_S_B L4: R4_S_CO L4: R4_S_CS L3: R4_D L4: R4_D_D L4: R4_D_T + L4: R4_D_B L4: R4_D_CO L4: R4_D_CS L3: R4_T L4: R4_T_D L4: R4_T_T + L4: R4_T_B L4: R4_T_CO L4: R4_T_CS L2: R5 L3: R5_SS L4: R5_SS_D L4: R5_SS_T + L4: R5_SS_B L4: R5_SS_CO L4: R5_SS_CS L3: R5_SM L4: R5_SD L5: R5_SD_D L5: R5_SD_T + L5: R5_SD_B L5: R5_SD_CO L5: R5_SD_CS L4: R5_ST L5: R5_ST_D L5: R5_ST_T + L5: R5_ST_B L5: R5_ST_CO L5: R5_ST_CS + L4: R5_SB L3: R5_MS L4: R5_DS L5: R5_DS_D L5: R5_DS_T + L5: R5_DS_B L5: R5_DS_CO L5: R5_DS_CS L4: R5_TS L5: R5_TS_D L5: R5_TS_T + L5: R5_TS_B L5: R5_TS_CO L5: R5_TS_CS L3: R5_MM @@ -3178,11 +3716,13 @@ L5: R6_SSS L6: R6_SSS_D L6: R6_SSS_T + L6: R6_SSS_B L6: R6_SSS_CO L6: R6_SSS_CS L5: R6_SSM L6: R6_SSM_D L6: R6_SSM_T + L6: R6_SSM_B L6: R6_SSM_CO L6: R6_SSM_CS L4: R6_MSR @@ -3190,27 +3730,33 @@ L6: R6_DSS L7: R6_DSS_D L7: R6_DSS_T + L7: R6_DSS_B L7: R6_DSS_CO L7: R6_DSS_CS L6: R6_DSM L7: R6_DSM_D L7: R6_DSM_T + L8: R6_DSB_T + L7: R6_DSM_B L7: R6_DSM_CO L7: R6_DSM_CS L5: R6_TSR L6: R6_TSS L7: R6_TSS_D L7: R6_TSS_T + L7: R6_TSS_B L7: R6_TSS_CO L7: R6_TSS_CS L6: R6_TSM L7: R6_TSM_D L7: R6_TSM_T + L7: R6_TSM_B L7: R6_TSM_CO L7: R6_TSM_CS L3: R6_SMS L4: R6_SMS_D L4: R6_SMS_T + L4: R6_SMS_B L4: R6_SMS_CO L4: R6_SMS_CS L3: R6_SMM @@ -3221,11 +3767,13 @@ L6: R7_SSSS L7: R7_SSSS_D L7: R7_SSSS_T + L7: R7_SSSS_B L7: R7_SSSS_CO L7: R7_SSSS_CS L6: R7_SSSM L7: R7_SSSM_D L7: R7_SSSM_T + L7: R7_SSSM_B L7: R7_SSSM_CO L7: R7_SSSM_CS L5: R7_MSSR @@ -3233,50 +3781,59 @@ L7: R7_DSSS L8: R7_DSSS_D L8: R7_DSSS_T + L8: R7_DSSS_B L8: R7_DSSS_CO L8: R7_DSSS_CS L7: R7_DSSM L8: R7_DSSM_D L8: R7_DSSM_T + L8: R7_DSSM_B L8: R7_DSSM_CO L8: R7_DSSM_CS L6: R7_TSSR L7: R7_TSSS L8: R7_TSSS_D L8: R7_TSSS_T + L8: R7_TSSS_B L8: R7_TSSS_CO L8: R7_TSSS_CS L7: R7_TSSM L8: R7_TSSM_D L8: R7_TSSM_T + L8: R7_TSSM_B L8: R7_TSSM_CO L8: R7_TSSM_CS L4: R7_RSMS L5: R7_SSMS L6: R7_SSMS_D L6: R7_SSMS_T + L6: R7_SSMS_B L6: R7_SSMS_CO L6: R7_SSMS_CS L5: R7_MSMS L6: R7_DSMS L7: R7_DSMS_D L7: R7_DSMS_T + L7: R7_DSMS_B L7: R7_DSMS_CO L7: R7_DSMS_CS L6: R7_TSMS L7: R7_TSMS_D L7: R7_TSMS_T + L7: R7_TSMS_B L7: R7_TSMS_CO L7: R7_TSMS_CS L4: R7_SMSR L5: R7_SMSS L6: R7_SMSS_D L6: R7_SMSS_T + L6: R7_SMSS_B L6: R7_SMSS_CO L6: R7_SMSS_CS L5: R7_SMSM L6: R7_SMSM_D L6: R7_SMSM_T + L6: R7_SMSM_B L6: R7_SMSM_CO L6: R7_SMSM_CS L4: R7_MMSR @@ -3318,6 +3875,10 @@ L3: triplebond_intra_H L3: triplebond_intra_Nd L3: triplebond_intra_De + L2: benzenebond_intra + L3: benzenebond_intra_CbCb + L4: benzenebond_intra_CbCbH + L3: benzenebond_intra_CbCbf L2: carbonylbond_intra L3: carbonylbond_intra_H L3: carbonylbond_intra_Nd @@ -3329,6 +3890,7 @@ L3: radadd_intra_csHDe L4: radadd_intra_csHCd L4: radadd_intra_csHCt + L4: radadd_intra_csHCb L3: radadd_intra_csNdNd L3: radadd_intra_csNdDe L4: radadd_intra_csNdCd @@ -3339,6 +3901,7 @@ L2: radadd_intra_cdsingle L3: radadd_intra_cdsingleH L3: radadd_intra_cdsingleNd + L4: radadd_intra_cd_Cs L3: radadd_intra_cdsingleDe L2: radadd_intra_cddouble L2: radadd_intra_CO From 4901b3426b00e7f795b2745de3fa7c03ed2acf41 Mon Sep 17 00:00:00 2001 From: Max Liu Date: Tue, 13 Mar 2018 14:32:41 -0400 Subject: [PATCH 073/203] Forbid polycyclic ring closure from Intra_R_Add_Exocyclic These should occur in Intra_R_Add_Endocyclic Except for ipso addition --- .../families/Intra_R_Add_Exocyclic/groups.py | 44 +++++++++++++++++++ 1 file changed, 44 insertions(+) diff --git a/input/kinetics/families/Intra_R_Add_Exocyclic/groups.py b/input/kinetics/families/Intra_R_Add_Exocyclic/groups.py index 423377f14c..1f368a4fb3 100644 --- a/input/kinetics/families/Intra_R_Add_Exocyclic/groups.py +++ b/input/kinetics/families/Intra_R_Add_Exocyclic/groups.py @@ -3936,3 +3936,47 @@ """, ) +forbidden( + label = "cyclic_1", + group = +""" +1 *2 R!H u0 r1 {2,[D,T,B]} {3,[S,D,T,B]} +2 *3 R!H u0 r1 {1,[D,T,B]} +3 *1 R!H u1 r1 {1,[S,D,T,B]} +""", + shortDesc = u"""""", + longDesc = +u""" +Intra addition to double bond in ring should occur in Intra_R_Add_Endocyclic. +""", +) + +forbidden( + label = "cyclic_2", + group = +""" +1 *2 R!H u0 r1 {2,[D,T,B]} {3,[S,D,T,B]} +2 *3 R!H u0 r1 {1,[D,T,B]} +3 *4 R!H u1 r1 {1,[S,D,T,B]} +""", + shortDesc = u"""""", + longDesc = +u""" +Intra addition to double bond in ring should occur in Intra_R_Add_Endocyclic. +""", +) + +forbidden( + label = "cyclic_3", + group = +""" +1 *2 R!H u0 r1 {2,[D,T,B]} {3,[S,D,T,B]} +2 *3 R!H u0 r1 {1,[D,T,B]} +3 *5 R!H u1 r1 {1,[S,D,T,B]} +""", + shortDesc = u"""""", + longDesc = +u""" +Intra addition to double bond in ring should occur in Intra_R_Add_Endocyclic. +""", +) From cb14cda6852f11eeab823804196c92a243c75be6 Mon Sep 17 00:00:00 2001 From: zjburas Date: Tue, 28 Nov 2017 16:25:39 -0500 Subject: [PATCH 074/203] Forbid a resonantly stabilized radical from reacting in Intra_Diels_Alder_Monocyclic To prevent redundancy with Intra_R_Add_Exo and Endocyclic --- .../Intra_Diels_alder_monocyclic/groups.py | 84 +++++++++++++++++++ 1 file changed, 84 insertions(+) diff --git a/input/kinetics/families/Intra_Diels_alder_monocyclic/groups.py b/input/kinetics/families/Intra_Diels_alder_monocyclic/groups.py index 41224643c9..f7d5ae4f70 100644 --- a/input/kinetics/families/Intra_Diels_alder_monocyclic/groups.py +++ b/input/kinetics/families/Intra_Diels_alder_monocyclic/groups.py @@ -135,3 +135,87 @@ and the other two are on a side chain (like styrene). Atom labels written starting from ring end. """, ) + +forbidden( + label = "delocalized_radical_chain_1", + group = +""" +1 *3 Cd u0 {2,S} {3,D} +2 *2 Cd u0 {1,S} {4,D} +3 *4 Cd u0 {1,D} {5,S} +4 *1 C u0 {2,D} {7,S} +5 *5 Cd u0 {3,S} {6,D} +6 *6 C u0 {5,D} +7 R!H u1 {4,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Prevent this family from reacting resonantly stabilized radicals, to prevent redundancy with Intra_R_Add_Endo +and Exocyclic +""", +) + +forbidden( + label = "delocalized_radical_chain_2", + group = +""" +1 *3 Cd u0 {2,S} {3,D} +2 *2 Cd u0 {1,S} {4,D} +3 *4 Cd u0 {1,D} {5,S} +4 *1 C u0 {2,D} +5 *5 Cd u0 {3,S} {6,D} +6 *6 C u0 {5,D} {7,S} +7 R!H u1 {6,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Prevent this family from reacting resonantly stabilized radicals, to prevent redundancy with Intra_R_Add_Endo +and Exocyclic +""", +) + +forbidden( + label = "delocalized_radical_chain_3", + group = +""" +1 *3 Cd u0 {2,S} {3,D} +2 *2 Cd u0 {1,S} {4,D} +3 *4 Cd u0 {1,D} {5,S} +4 *1 C u0 {2,D} {7,S} +5 *5 Cd u0 {3,S} {6,D} +6 *6 C u0 {5,D} +7 R!H u0 {4,S} {8,D} +8 R!H u0 {9,S} {7,D} +9 R!H u1 {8,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Prevent this family from reacting resonantly stabilized radicals, to prevent redundancy with Intra_R_Add_Endo +and Exocyclic +""", +) + +forbidden( + label = "delocalized_radical_chain_4", + group = +""" +1 *3 Cd u0 {2,S} {3,D} +2 *2 Cd u0 {1,S} {4,D} +3 *4 Cd u0 {1,D} {5,S} +4 *1 C u0 {2,D} +5 *5 Cd u0 {3,S} {6,D} +6 *6 C u0 {5,D} {7,S} +7 R!H u0 {6,S} {8,D} +8 R!H u0 {9,S} {7,D} +9 R!H u1 {8,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Prevent this family from reacting resonantly stabilized radicals, to prevent redundancy with Intra_R_Add_Endo +and Exocyclic +""", +) From e41e5de6749cedee49fc1556f1da7586e458fa7a Mon Sep 17 00:00:00 2001 From: zjburas Date: Tue, 28 Nov 2017 16:40:14 -0500 Subject: [PATCH 075/203] Forbid Intra_2+2_Cycloaddition_Cd from reacting resonant radicals To prevent redundancy with Intra_R_Add_Exo/Endo --- .../Intra_2+2_cycloaddition_Cd/groups.py | 106 ++++++++++++++++++ 1 file changed, 106 insertions(+) diff --git a/input/kinetics/families/Intra_2+2_cycloaddition_Cd/groups.py b/input/kinetics/families/Intra_2+2_cycloaddition_Cd/groups.py index ed50e20925..7635746ace 100644 --- a/input/kinetics/families/Intra_2+2_cycloaddition_Cd/groups.py +++ b/input/kinetics/families/Intra_2+2_cycloaddition_Cd/groups.py @@ -162,3 +162,109 @@ L2: CddC_2 """ ) + +forbidden( + label = "resonant_radical_1", + group = +""" +1 *1 C u0 {2,D} +2 *2 Cd u0 {1,D} {3,S} {5,S} +3 *4 Cd u0 {2,S} {4,D} +4 *3 C u0 {3,D} +5 R!H u1 {2,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid this family from reacting a resonant radical, to prevent redundancy with Intra_R_Add_Endo or Exocyclic +""", +) + +forbidden( + label = "resonant_radical_2", + group = +""" +1 *1 C u0 {2,D} +2 *2 Cd u0 {1,D} {3,S} +3 *4 Cd u0 {2,S} {4,D} {5,S} +4 *3 C u0 {3,D} +5 R!H u1 {3,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid this family from reacting a resonant radical, to prevent redundancy with Intra_R_Add_Endo or Exocyclic +""", +) + +forbidden( + label = "resonant_radical_3", + group = +""" +1 *1 C u0 {2,D} +2 *2 Cd u0 {1,D} {3,S} {5,S} +3 *4 Cd u0 {2,S} {4,D} +4 *3 C u0 {3,D} +5 R!H ux {2,S} {6,D} +6 R!H ux {5,D} {7,S} +7 R!H u1 {6,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid this family from reacting a resonant radical, to prevent redundancy with Intra_R_Add_Endo or Exocyclic +""", +) + +forbidden( + label = "resonant_radical_4", + group = +""" +1 *1 C u0 {2,D} +2 *2 Cd u0 {1,D} {3,S} +3 *4 Cd u0 {2,S} {4,D} {5,S} +4 *3 C u0 {3,D} +5 R!H ux {3,S} {6,D} +6 R!H ux {5,D} {7,S} +7 R!H u1 {6,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid this family from reacting a resonant radical, to prevent redundancy with Intra_R_Add_Endo or Exocyclic +""", +) + +forbidden( + label = "resonant_radical_5", + group = +""" +1 *1 C u0 {2,D} {5,[S,D]} +2 *2 Cd u0 {1,D} {3,S} +3 *4 Cd u0 {2,S} {4,D} +4 *3 C u0 {3,D} +5 R!H u1 {1,[S,D]} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid this family from reacting a resonant radical, to prevent redundancy with Intra_R_Add_Endo or Exocyclic +""", +) + +forbidden( + label = "resonant_radical_6", + group = +""" +1 *1 C u0 {2,D} +2 *2 Cd u0 {1,D} {3,S} +3 *4 Cd u0 {2,S} {4,D} +4 *3 C u0 {3,D} {5,[S,D]} +5 R!H u1 {4,[S,D]} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid this family from reacting a resonant radical, to prevent redundancy with Intra_R_Add_Endo or Exocyclic +""", +) From f460a60217ef78bbbf2995b1fdfedc7c369d2a15 Mon Sep 17 00:00:00 2001 From: Max Liu Date: Wed, 25 Apr 2018 15:51:54 -0400 Subject: [PATCH 076/203] Forbid strained additions to phenyl in Intra_R_Add_Endocyclic Prevent addition of a radical 1, 2, or 3 carbons away from the phenyl group to the meta or para positions. --- .../families/Intra_R_Add_Endocyclic/groups.py | 189 ++++++++++++++++++ 1 file changed, 189 insertions(+) diff --git a/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py b/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py index 62c8414b98..91bb3fa42e 100644 --- a/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py +++ b/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py @@ -6664,6 +6664,195 @@ """ ) +forbidden( + label = "Rn1c6_beta_long_phenyl", + group = +""" +1 *1 C u1 {2,S} +2 *4 C u0 {1,S} {3,[D,B]} {4,[S,B]} +3 C u0 {2,[D,B]} {6,[S,B]} +4 *2 C u0 {2,[S,B]} {7,[D,B]} +5 C u0 {6,[D,B]} {7,[S,B]} +6 C u0 {3,[S,B]} {5,[D,B]} +7 *3 C u0 {4,[D,B]} {5,[S,B]} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a carbon radical 1 carbon away from a phenyl side group from adding to the meta-position +because the TS would be far too strained. +""", +) + +forbidden( + label = "Rn1c6_beta_short_phenyl", + group = +""" +1 *1 C u1 {2,S} +2 *4 C u0 {1,S} {3,[D,B]} {4,[S,B]} +3 C u0 {2,[D,B]} {6,[S,B]} +4 *2 C u0 {2,[S,B]} {7,[D,B]} +5 C u0 {6,[D,B]} {7,[S,B]} +6 C u0 {3,[S,B]} {5,[D,B]} +7 *3 C u0 {4,[D,B]} {5,[S,B]} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a carbon radical 1 carbon away from a phenyl side group from adding to the meta-position +because the TS would be far too strained. +""", +) + +forbidden( + label = "Rn1c6_gamma_phenyl", + group = +""" +1 *1 C u1 {2,S} +2 *4 C u0 {1,S} {3,[D,B]} {4,[S,B]} +3 *5 C u0 {2,[D,B]} {6,[S,B]} +4 C u0 {2,[S,B]} {7,[D,B]} +5 *3 C u0 {6,[D,B]} {7,[S,B]} +6 *2 C u0 {3,[S,B]} {5,[D,B]} +7 C u0 {4,[D,B]} {5,[S,B]} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a carbon radical 1 carbon away from a phenyl side group from adding to the para-position +because the TS would be far too strained. +""", +) + +forbidden( + label = "Rn2c6_beta_long_phenyl", + group = +""" +1 *4 C u0 {2,S} {3,[S,D,T]} +2 *6 C u0 {1,S} {4,[S,B]} {5,[D,B]} +3 *1 C u1 {1,[S,D,T]} +4 *7 C u0 {2,[S,B]} {7,[D,B]} +5 C u0 {2,[D,B]} {8,[S,B]} +6 *2 C u0 {7,[S,B]} {8,[D,B]} +7 *5 C u0 {4,[D,B]} {6,[S,B]} +8 *3 C u0 {5,[S,B]} {6,[D,B]} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a carbon radical 2 carbons away from a phenyl side group from adding to the meta-position +because the TS would be far too strained. +""", +) + +forbidden( + label = "Rn2c6_beta_short_phenyl", + group = +""" +1 *4 C u0 {2,S} {3,[S,D,T]} +2 *5 C u0 {1,S} {4,[D,B]} {5,[S,B]} +3 *1 C u1 {1,[S,D,T]} +4 C u0 {2,[D,B]} {7,[S,B]} +5 *2 C u0 {2,[S,B]} {8,[D,B]} +6 C u0 {7,[D,B]} {8,[S,B]} +7 C u0 {4,[S,B]} {6,[D,B]} +8 *3 C u0 {5,[D,B]} {6,[S,B]} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a carbon radical 2 carbons away from a phenyl side group from adding to the meta-position +because the TS would be far too strained. +""", +) + +forbidden( + label = "Rn2c6_gamma_phenyl", + group = +""" +1 *4 C u0 {2,S} {3,[S,D,T]} +2 *6 C u0 {1,S} {4,[D,B]} {5,[S,B]} +3 *1 C u1 {1,[S,D,T]} +4 *5 C u0 {2,[D,B]} {7,[S,B]} +5 C u0 {2,[S,B]} {8,[D,B]} +6 *3 C u0 {7,[D,B]} {8,[S,B]} +7 *2 C u0 {4,[S,B]} {6,[D,B]} +8 C u0 {5,[D,B]} {6,[S,B]} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a carbon radical 2 carbons away from a phenyl side group from adding to the para-position +because the TS would be far too strained. +""", +) + +forbidden( + label = "Rn3c6_beta_long_phenyl", + group = +""" +1 *6 C u0 {2,S} {3,[S,D,T]} +2 *7 C u0 {1,S} {4,[S,B]} {5,[D,B]} +3 *4 C u0 {1,[S,D,T]} {9,[S,D,T]} +4 *8 C u0 {2,[S,B]} {7,[D,B]} +5 C u0 {2,[D,B]} {8,[S,B]} +6 *2 C u0 {7,[S,B]} {8,[D,B]} +7 *5 C u0 {4,[D,B]} {6,[S,B]} +8 *3 C u0 {5,[S,B]} {6,[D,B]} +9 *1 C u1 {3,[S,D,T]} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a carbon radical 3 carbons away from a phenyl side group from adding to the meta-position +because the TS would be far too strained. +""", +) + +forbidden( + label = "Rn3c6_beta_short_phenyl", + group = +""" +1 *6 C u0 {2,S} {3,[S,D,T]} +2 *5 C u0 {1,S} {4,[D,B]} {5,[S,B]} +3 *4 C u0 {1,[S,D,T]} {9,[S,D,T]} +4 C u0 {2,[D,B]} {7,[S,B]} +5 *2 C u0 {2,[S,B]} {8,[D,B]} +6 C u0 {7,[D,B]} {8,[S,B]} +7 C u0 {4,[S,B]} {6,[D,B]} +8 *3 C u0 {5,[D,B]} {6,[S,B]} +9 *1 C u1 {3,[S,D,T]} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a carbon radical 3 carbons away from a phenyl side group from adding to the meta-position +because the TS would be far too strained. +""", +) + +forbidden( + label = "Rn3c6_gamma_phenyl", + group = +""" +1 *6 C u0 {2,S} {3,[S,D,T]} +2 *7 C u0 {1,S} {4,[S,B]} {5,[D,B]} +3 *4 C u0 {1,[S,D,T]} {9,[S,D,T]} +4 C u0 {2,[S,B]} {7,[D,B]} +5 *5 C u0 {2,[D,B]} {8,[S,B]} +6 *3 C u0 {7,[S,B]} {8,[D,B]} +7 C u0 {4,[D,B]} {6,[S,B]} +8 *2 C u0 {5,[S,B]} {6,[D,B]} +9 *1 C u1 {3,[S,D,T]} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a carbon radical 3 carbons away from a phenyl side group from adding to the para-position +because the TS would be far too strained. +""", +) + forbidden( label = "bond31", group = From 89e1380e448935a7736827d183f830259a51ba19 Mon Sep 17 00:00:00 2001 From: Max Liu Date: Wed, 25 Apr 2018 15:56:42 -0400 Subject: [PATCH 077/203] Forbid phenyl ring self closure in Intra_R_Add_Endocyclic To form a 3+5 bicyclic or a 4+4 bicyclic --- .../families/Intra_R_Add_Endocyclic/groups.py | 54 +++++++++++++++++++ 1 file changed, 54 insertions(+) diff --git a/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py b/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py index 91bb3fa42e..18037bc000 100644 --- a/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py +++ b/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py @@ -6664,6 +6664,60 @@ """ ) +forbidden( + label = "Rn0c6_beta_long_phenyl", + group = +""" +1 *1 C u1 {2,[D,B]} {6,[S,B]} +2 C u0 {1,[D,B]} {3,[S,B]} +3 *3 C u0 {2,[S,B]} {4,[D,B]} +4 *2 C u0 {3,[D,B]} {5,[S,B]} +5 C u0 {4,[S,B]} {6,[D,B]} +6 C u0 {1,[S,B]} {5,[D,B]} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a phenyl radical from doing a ring closure on itself to form a fused 3 and 5 membered ring. +""", +) + +forbidden( + label = "Rn0c6_beta_short_phenyl", + group = +""" +1 *1 C u1 {2,[S,B]} {6,[D,B]} +2 *2 C u0 {1,[S,B]} {3,[D,B]} +3 *3 C u0 {2,[D,B]} {4,[S,B]} +4 C u0 {3,[S,B]} {5,[D,B]} +5 C u0 {4,[D,B]} {6,[S,B]} +6 C u0 {1,[D,B]} {5,[S,B]} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a phenyl radical from doing a ring closure on itself to form a fused 3 and 5 membered ring. +""", +) + +forbidden( + label = "Rn0c6_gamma_phenyl", + group = +""" +1 *1 C u1 {2,[D,B]} {6,[S,B]} +2 C u0 {1,[D,B]} {3,[S,B]} +3 *2 C u0 {2,[S,B]} {4,[D,B]} +4 *3 C u0 {3,[D,B]} {5,[S,B]} +5 C u0 {4,[S,B]} {6,[D,B]} +6 C u0 {1,[S,B]} {5,[D,B]} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a phenyl radical from doing a ring closure on itself to form a fused 4 and 4 membered ring. +""", +) + forbidden( label = "Rn1c6_beta_long_phenyl", group = From 0e097fa8a61830d90821aedee086646be42dd326 Mon Sep 17 00:00:00 2001 From: Max Liu Date: Wed, 25 Apr 2018 16:10:01 -0400 Subject: [PATCH 078/203] Forbid indenyl radical from undergoing various ring-closure reactions according to C10H11 kinetic library --- .../families/Intra_R_Add_Endocyclic/groups.py | 262 ++++++++++++++++++ 1 file changed, 262 insertions(+) diff --git a/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py b/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py index 18037bc000..b6776bba93 100644 --- a/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py +++ b/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py @@ -6664,6 +6664,268 @@ """ ) +forbidden( + label = "INDENYL_TO_INDENYLADD1_res1", + group = +""" +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,S} {6,D} +3 C u0 p0 c0 {1,D} {7,S} +4 *2 C u0 p0 c0 {2,S} {7,D} +5 C u0 p0 c0 {1,S} {9,D} +6 C u0 p0 c0 {2,D} {8,S} +7 *3 C u0 p0 c0 {3,S} {4,D} +8 *1 C u1 p0 c0 {6,S} {9,S} +9 C u0 p0 c0 {5,D} {8,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid an indenyl radical from doing a ring closure to form a fused 6,5, and 5-membered ring tricyclic. +Resonance form 1. +""", +) + +forbidden( + label = "INDENYL_TO_INDENYLADD1_res2", + group = +""" +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} +4 C u0 p0 c0 {2,D} {7,S} +5 *2 C u0 p0 c0 {1,S} {9,D} +6 C u0 p0 c0 {2,S} {8,D} +7 *1 C u1 p0 c0 {3,S} {4,S} +8 C u0 p0 c0 {6,D} {9,S} +9 *3 C u0 p0 c0 {5,D} {8,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid an indenyl radical from doing a ring closure to form a fused 6,5, and 5-membered ring tricyclic. +Resonance form 2. +""", +) + +forbidden( + label = "INDENYL_TO_INDENYLADD2_res1", + group = +""" +1 *2 C u0 p0 c0 {2,S} {3,S} {5,D} +2 C u0 p0 c0 {1,S} {4,S} {6,D} +3 *1 C u1 p0 c0 {1,S} {7,S} +4 C u0 p0 c0 {2,S} {7,D} +5 *3 C u0 p0 c0 {1,D} {9,S} +6 C u0 p0 c0 {2,D} {8,S} +7 C u0 p0 c0 {3,S} {4,D} +8 C u0 p0 c0 {6,S} {9,D} +9 C u0 p0 c0 {5,S} {8,D} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid an indenyl radical from doing a ring closure to form a fused 6,5, and 3-membered ring tricyclic. +Resonance form 1. +""", +) + +forbidden( + label = "INDENYL_TO_INDENYLADD2_res2", + group = +""" +1 *2 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,S} {6,D} +3 *3 C u0 p0 c0 {1,D} {7,S} +4 C u0 p0 c0 {2,S} {7,D} +5 *1 C u1 p0 c0 {1,S} {9,S} +6 C u0 p0 c0 {2,D} {8,S} +7 C u0 p0 c0 {3,S} {4,D} +8 C u0 p0 c0 {6,S} {9,D} +9 C u0 p0 c0 {5,S} {8,D} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid an indenyl radical from doing a ring closure to form a fused 6,5, and 3-membered ring tricyclic. +Resonance form 2. +""", +) + +forbidden( + label = "INDENYL_TO_INDENYLADD2_res3", + group = +""" +1 C u0 p0 c0 {2,D} {3,S} {5,S} +2 C u0 p0 c0 {1,D} {4,S} {6,S} +3 *1 C u1 p0 c0 {1,S} {7,S} +4 C u0 p0 c0 {2,S} {7,D} +5 *3 C u0 p0 c0 {1,S} {9,D} +6 C u0 p0 c0 {2,S} {8,D} +7 C u0 p0 c0 {3,S} {4,D} +8 C u0 p0 c0 {6,D} {9,S} +9 *2 C u0 p0 c0 {5,D} {8,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid an indenyl radical from doing a ring closure to form a fused 6,5, and 3-membered ring tricyclic. +Resonance form 3. +""", +) + +forbidden( + label = "INDENYL_TO_INDENYLADD3_res1", + group = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,D} +2 C u0 p0 c0 {1,S} {4,S} {6,D} +3 *1 C u1 p0 c0 {1,S} {7,S} +4 *3 C u0 p0 c0 {2,S} {7,D} +5 C u0 p0 c0 {1,D} {9,S} +6 C u0 p0 c0 {2,D} {8,S} +7 *2 C u0 p0 c0 {3,S} {4,D} +8 C u0 p0 c0 {6,S} {9,D} +9 C u0 p0 c0 {5,S} {8,D} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid an indenyl radical from doing a ring closure to form a fused 6,4, and 3-membered ring tricyclic. +Resonance form 1. +""", +) + +forbidden( + label = "INDENYL_TO_INDENYLADD3_res2", + group = +""" +1 C u0 p0 c0 {2,D} {3,S} {5,S} +2 C u0 p0 c0 {1,D} {4,S} {6,S} +3 *1 C u1 p0 c0 {1,S} {7,S} +4 *3 C u0 p0 c0 {2,S} {7,D} +5 C u0 p0 c0 {1,S} {9,D} +6 C u0 p0 c0 {2,S} {8,D} +7 *2 C u0 p0 c0 {3,S} {4,D} +8 C u0 p0 c0 {6,D} {9,S} +9 C u0 p0 c0 {5,D} {8,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid an indenyl radical from doing a ring closure to form a fused 6,4, and 3-membered ring tricyclic. +Resonance form 2. +""", +) + +forbidden( + label = "INDENYL_TO_INDENYLADD3_res3", + group = +""" +1 C u0 p0 c0 {2,B} {3,S} {5,B} +2 C u0 p0 c0 {1,B} {4,S} {6,B} +3 *1 C u1 p0 c0 {1,S} {7,S} +4 *3 C u0 p0 c0 {2,S} {7,D} +5 C u0 p0 c0 {1,B} {9,B} +6 C u0 p0 c0 {2,B} {8,B} +7 *2 C u0 p0 c0 {3,S} {4,D} +8 C u0 p0 c0 {6,B} {9,B} +9 C u0 p0 c0 {5,B} {8,B} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid an indenyl radical from doing a ring closure to form a fused 6,4, and 3-membered ring tricyclic. +Resonance form3. +""", +) + +forbidden( + label = "INDENYL_TO_INDENYLADD4_res1", + group = +""" +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,S} {6,D} +3 C u0 p0 c0 {1,D} {7,S} +4 *2 C u0 p0 c0 {2,S} {7,D} +5 *1 C u1 p0 c0 {1,S} {9,S} +6 C u0 p0 c0 {2,D} {8,S} +7 *3 C u0 p0 c0 {3,S} {4,D} +8 C u0 p0 c0 {6,S} {9,D} +9 C u0 p0 c0 {5,S} {8,D} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid an indenyl radical from doing a ring closure to form a fused 6,5, and 4-membered ring tricyclic. +Resonance form 1. +""", +) + +forbidden( + label = "INDENYL_TO_INDENYLADD4_res2", + group = +""" +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} +4 C u0 p0 c0 {2,D} {7,S} +5 *3 C u0 p0 c0 {1,S} {9,D} +6 C u0 p0 c0 {2,S} {8,D} +7 *1 C u1 p0 c0 {3,S} {4,S} +8 C u0 p0 c0 {6,D} {9,S} +9 *2 C u0 p0 c0 {5,D} {8,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid an indenyl radical from doing a ring closure to form a fused 6,5, and 4-membered ring tricyclic. +Resonance form 2. +""", +) + +forbidden( + label = "INDENYL_TO_INDENYLADD5_res1", + group = +""" +1 C u0 {2,S} {4,S} +2 C u0 {1,S} {3,S} {7,D} +3 C u0 {2,S} {5,S} {6,D} +4 *3 C u0 {1,S} {5,D} +5 *2 C u0 {3,S} {4,D} +6 C u0 {3,D} {8,S} +7 C u0 {2,D} {9,S} +8 C u0 {6,S} {9,D} +9 *1 C u1 {7,S} {8,D} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid an indenyl radical from ring-closing to form a highly strained tricyclic. Resonance form 1. +""", +) + +forbidden( + label = "INDENYL_TO_INDENYLADD5_res2", + group = +""" +1 C u0 {2,S} {4,S} +2 C u0 {1,S} {3,B} {7,B} +3 C u0 {2,B} {5,S} {6,B} +4 *3 C u0 {1,S} {5,D} +5 *2 C u0 {3,S} {4,D} +6 C u0 {3,B} {8,B} +7 C u0 {2,B} {9,B} +8 C u0 {6,B} {9,B} +9 *1 C u1 {7,B} {8,B} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid an indenyl radical from ring-closing to form a highly strained tricyclic. Resonance form 2. +""", +) + forbidden( label = "Rn0c6_beta_long_phenyl", group = From 88870c7d70f804ddc260477b53319b32e7fe19c7 Mon Sep 17 00:00:00 2001 From: Max Liu Date: Wed, 25 Apr 2018 16:12:38 -0400 Subject: [PATCH 079/203] Forbid specific bicyclic ring closures in Intra_R_Add_Endo family according to vinylCPD_H kinetic library --- .../families/Intra_R_Add_Endocyclic/groups.py | 37 +++++++++++++++++++ 1 file changed, 37 insertions(+) diff --git a/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py b/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py index b6776bba93..1484229d96 100644 --- a/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py +++ b/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py @@ -7197,3 +7197,40 @@ """, ) +forbidden( + label = "product34_to_product57", + group = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} +3 *1 C u1 p0 c0 {1,S} {2,S} +4 *3 C u0 p0 c0 {1,S} {6,D} +5 C u0 p0 c0 {2,S} {7,D} +6 *2 C u0 p0 c0 {4,D} {7,S} +7 C u0 p0 c0 {5,D} {6,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid product34 in vinylCPD_H library from ring closing to form a fused 6, 3, and 3-membered ring tricyclic. +""", +) + +forbidden( + label = "product45_to_product56", + group = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} +3 *2 C u0 p0 c0 {1,S} {4,D} +4 *3 C u0 p0 c0 {2,S} {3,D} +5 C u0 p0 c0 {1,S} {7,D} +6 *1 C u1 p0 c0 {2,S} {7,S} +7 C u0 p0 c0 {5,D} {6,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid product45 in vinylCPD_H library from ring closing to form a fused 5, 4, and 3-membered ring tricyclic. +""", +) From 1225be79eab0ce5914bfdf6810d77b71bb479800 Mon Sep 17 00:00:00 2001 From: Max Liu Date: Wed, 25 Apr 2018 16:41:49 -0400 Subject: [PATCH 080/203] Forbid a s2_4_5_diene_1_5 from undergoing self-ring-closure In Intra_R_Add_Endocyclic --- .../families/Intra_R_Add_Endocyclic/groups.py | 61 +++++++++++++++++++ 1 file changed, 61 insertions(+) diff --git a/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py b/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py index 1484229d96..83efdcb80e 100644 --- a/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py +++ b/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py @@ -7234,3 +7234,64 @@ Forbid product45 in vinylCPD_H library from ring closing to form a fused 5, 4, and 3-membered ring tricyclic. """, ) + +forbidden( + label = "s2_4_5_diene_1_5_self_ring_close_res1", + group = +""" +1 *1 C u1 p0 c0 {2,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} +3 C u0 p0 c0 {2,D} {4,S} {6,S} +4 *3 C u0 p0 c0 {3,S} {5,D} +5 *2 C u0 p0 c0 {4,D} {6,S} +6 C u0 p0 c0 {3,S} {5,S} {7,S} +7 C u0 p0 c0 {1,S} {6,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Prevent a s2_4_5_diene_1_5 bicyclic (using polycyclic.py nomenclature) from undergoing a highly strained self-ring closure +from the tip of the 5-member ring to the corner of the 4. Resonance form 1. +""", +) + +forbidden( + label = "s2_4_5_diene_1_5_self_ring_close_res2", + group = +""" +1 *1 C u1 p0 c0 {2,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} +3 C u0 p0 c0 {2,D} {4,S} {6,S} +4 *2 C u0 p0 c0 {3,S} {5,D} +5 *3 C u0 p0 c0 {4,D} {6,S} +6 C u0 p0 c0 {3,S} {5,S} {7,S} +7 C u0 p0 c0 {1,S} {6,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Prevent a s2_4_5_diene_1_5 bicyclic (using polycyclic.py nomenclature) from undergoing a highly strained self-ring closure +from the tip of the 5-member ring to the corner of the 4. Resonance form 2. +""", +) + +forbidden( + label = "s2_4_5_diene_1_5_self_ring_close_res3", + group = +""" +1 *3 C u0 p0 c0 {2,D} {7,S} +2 *2 C u0 p0 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,D} {6,S} +4 C u0 p0 c0 {3,D} {5,S} +5 *1 C u1 p0 c0 {4,S} {6,S} +6 C u0 p0 c0 {3,S} {5,S} {7,S} +7 C u0 p0 c0 {1,S} {6,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Prevent a s2_4_5_diene_1_5 bicyclic (using polycyclic.py nomenclature) from undergoing a highly strained self-ring closure +from the tip of the 5-member ring to the corner of the 4. Resonance form 3. +""", +) + From 2baedcb17be3907c8f2d5eb5a76f93adc5b1aaf8 Mon Sep 17 00:00:00 2001 From: Max Liu Date: Wed, 25 Apr 2018 16:45:55 -0400 Subject: [PATCH 081/203] Forbid s2_3_6_diene_0_2 bicyclic radical from strained self-ring-closure In Intra_R_Add_Endocyclic --- .../families/Intra_R_Add_Endocyclic/groups.py | 40 +++++++++++++++++++ 1 file changed, 40 insertions(+) diff --git a/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py b/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py index 83efdcb80e..6d510927b6 100644 --- a/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py +++ b/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py @@ -7235,6 +7235,46 @@ """, ) +forbidden( + label = "s2_3_6_diene_0_2_self_ring_close_1_res_1", + group = +""" +1 *1 C u1 {2,S} {7,S} +2 C u0 {1,S} {3,[S,D]} {7,S} +3 C u0 {2,[S,D]} {4,S} +4 *3 C u0 {3,S} {5,D} +5 *2 C u0 {4,D} {6,S} +6 C u0 {5,S} {7,[S,D]} +7 C u0 {1,S} {2,S} {6,[S,D]} +""", + shortDesc = u"""""", + longDesc = +u""" +Prevent a s2_3_6_diene_0_2 bicyclic (using polycyclic.py nomenclature) from undergoing a highly strained self-ring closure +from the tip of the 3-member ring to one of the far corners of the 6. Resonance form 1. +""", +) + +forbidden( + label = "s2_3_6_diene_0_2_self_ring_close_1_res_2", + group = +""" +1 *3 C u0 {2,D} {7,S} +2 *2 C u0 {1,D} {3,S} {7,S} +3 C u0 {2,S} {4,D} +4 C u0 {3,D} {5,S} +5 *1 C u1 {4,S} {6,S} +6 C u0 {5,S} {7,S} +7 C u0 {1,S} {2,S} {6,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Prevent a s2_3_6_diene_0_2 bicyclic (using polycyclic.py nomenclature) from undergoing a highly strained self-ring closure +from the tip of the 3-member ring to one of the far corners of the 6. Resonance form 2. +""", +) + forbidden( label = "s2_4_5_diene_1_5_self_ring_close_res1", group = From 9945fee4d68a3942c2be8ffa9d24e2c22e7bb739 Mon Sep 17 00:00:00 2001 From: Max Liu Date: Wed, 25 Apr 2018 17:12:37 -0400 Subject: [PATCH 082/203] Forbid 1-naphthyl from self-ring-closing to 7 site --- .../families/Intra_R_Add_Endocyclic/groups.py | 66 +++++++++++++++++++ 1 file changed, 66 insertions(+) diff --git a/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py b/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py index 6d510927b6..77d63ab35f 100644 --- a/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py +++ b/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py @@ -6664,6 +6664,72 @@ """ ) +forbidden( + label = "1_naphthyl_7_add_res1", + group = +""" +1 C u0 {2,[D,B]} {3,[S,B]} {4,[S,B]} +2 C u0 {1,[D,B]} {5,[S,B]} {10,[S,B]} +3 C u0 {1,[S,B]} {6,[D,B]} +4 C u0 {1,[S,B]} {8,[D,B]} +5 C u0 {2,[S,B]} {7,[D,B]} +6 C u0 {3,[D,B]} {7,[S,B]} +7 *3 C u0 {5,[D,B]} {6,[S,B]} +8 C u0 {4,[D,B]} {9,[S,B]} +9 C u0 {8,[S,B]} {10,[D,B]} +10 *1 C u1 {2,[S,B]} {9,[D,B]} +""", + shortDesc = u"""""", + longDesc = +u""" +Prevent a 1-naphthyl radical from attacking it's 7 site. Resonance form 1. +""", +) + +forbidden( + label = "1_naphthyl_7_add_res2", + group = +""" +1 C u0 {2,S} {3,S} {4,D} +2 C u0 {1,S} {5,S} {10,D} +3 C u0 {1,S} {6,D} +4 C u0 {1,D} {8,S} +5 *2 C u0 {2,S} {7,D} +6 C u0 {3,D} {7,S} +7 *3 C u0 {5,D} {6,S} +8 C u0 {4,S} {9,D} +9 C u0 {8,D} {10,S} +10 *1 C u1 {2,D} {9,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Prevent a 1-naphthyl radical from attacking it's 7 site. Resonance form 2. +""", +) + +forbidden( + label = "1_naphthyl_7_add_res3", + group = +""" +1 C u0 {2,S} {3,S} {4,D} +2 C u0 {1,S} {5,S} {10,D} +3 C u0 {1,S} {6,D} +4 C u0 {1,D} {8,S} +5 *1 C u1 {2,S} {7,D} +6 C u0 {3,D} {7,S} +7 C u0 {5,D} {6,S} +8 *2 C u0 {4,S} {9,D} +9 *3 C u0 {8,D} {10,S} +10 C u0 {2,D} {9,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Prevent a 1-naphthyl radical from attacking it's 7 site. Resonance form 3. +""", +) + forbidden( label = "INDENYL_TO_INDENYLADD1_res1", group = From 53d5470f77f00dd54489210f806277deebd67abc Mon Sep 17 00:00:00 2001 From: Max Liu Date: Tue, 29 May 2018 16:29:39 -0400 Subject: [PATCH 083/203] Change line endings in Intra_R_Add_Endocyclic training reactions Change from CRLF (Windows-style) to LF (Linux-style) --- .../training/dictionary.txt | 2910 ++++++++--------- .../training/reactions.py | 2204 ++++++------- 2 files changed, 2557 insertions(+), 2557 deletions(-) diff --git a/input/kinetics/families/Intra_R_Add_Endocyclic/training/dictionary.txt b/input/kinetics/families/Intra_R_Add_Endocyclic/training/dictionary.txt index e9fa67cd07..d5aac988d9 100755 --- a/input/kinetics/families/Intra_R_Add_Endocyclic/training/dictionary.txt +++ b/input/kinetics/families/Intra_R_Add_Endocyclic/training/dictionary.txt @@ -498,1458 +498,1458 @@ multiplicity 2 15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {7,S} -C_CCCJ -multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {5,S} {6,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {7,S} -3 *4 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} -4 *1 C u1 p0 c0 {3,S} {10,S} {11,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} - -cyclobutyl -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {7,S} -3 *4 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} -4 *1 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} - -C_CCCJC -multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {6,S} {7,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {8,S} -3 *4 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} -4 *1 C u1 p0 c0 {3,S} {5,S} {11,S} -5 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} - -3-methylcyclobutyl -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {8,S} -3 *4 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} -4 *1 C u0 p0 c0 {1,S} {3,S} {5,S} {11,S} -5 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} - -C_CCCJCC -multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {7,S} {8,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {9,S} -3 *4 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -4 *1 C u1 p0 c0 {3,S} {5,S} {12,S} -5 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} -6 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} - -3-ethylcyclobutyl -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {9,S} -3 *4 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -4 *1 C u0 p0 c0 {1,S} {3,S} {5,S} {12,S} -5 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} -6 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} - -CC_CCCJ -multiplicity 2 -1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -2 *3 C u0 p0 c0 {1,S} {3,D} {9,S} -3 *2 C u0 p0 c0 {2,D} {4,S} {10,S} -4 *4 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} -5 *1 C u1 p0 c0 {4,S} {13,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} - -2-methylcyclobutyl -multiplicity 2 -1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -2 *3 C u0 p0 c0 {1,S} {3,S} {5,S} {9,S} -3 *2 C u1 p0 c0 {2,S} {4,S} {10,S} -4 *4 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} -5 *1 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} - -C_CC(C)CJ -multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {6,S} {7,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {8,S} -3 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} -4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -5 *1 C u1 p0 c0 {3,S} {13,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} - -C_C(C)CCJ -multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {6,S} {7,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} -3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -4 *4 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} -5 *1 C u1 p0 c0 {4,S} {13,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} - -1-methylcyclobutyl -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {4,S} -3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -4 *4 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} -5 *1 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} - -C_CC(C)(C)CJ -multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {7,S} {8,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {9,S} -3 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} -6 *1 C u1 p0 c0 {3,S} {16,S} {17,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} - -2,2-dimethylcyclobutyl -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {9,S} -3 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} -6 *1 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} - -C_CCCJ(C)C -multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {7,S} {8,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {9,S} -3 *4 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -4 *1 C u1 p0 c0 {3,S} {5,S} {6,S} -5 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} -6 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} - -3,3-dimethylcyclobutyl -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {9,S} -3 *4 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -4 *1 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} -5 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} -6 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} - -C_C(C)CCJC -multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {7,S} {8,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} -3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -4 *4 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} -5 *1 C u1 p0 c0 {4,S} {6,S} {14,S} -6 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} - -1,3-dimethylcyclobutyl -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {4,S} -3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -4 *4 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} -5 *1 C u0 p0 c0 {1,S} {4,S} {6,S} {14,S} -6 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} - -CC(C)_CCCJ -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {3,S} {4,D} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -4 *2 C u0 p0 c0 {1,D} {5,S} {13,S} -5 *4 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} -6 *1 C u1 p0 c0 {5,S} {16,S} {17,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} - -C_CCCCJ -multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {6,S} {7,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {8,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} -4 *4 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} -5 *1 C u1 p0 c0 {4,S} {13,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} - -cyclopentyl -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {8,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} -4 *4 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} -5 *1 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} - -C_CCCCJC -multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {7,S} {8,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {9,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -4 *4 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} -5 *1 C u1 p0 c0 {4,S} {6,S} {14,S} -6 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} - -3-methylcyclopentyl -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {9,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -4 *4 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} -5 *1 C u0 p0 c0 {1,S} {4,S} {6,S} {14,S} -6 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} - -C_CCCCJ(C)C -multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {8,S} {9,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {10,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -4 *4 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} -5 *1 C u1 p0 c0 {4,S} {6,S} {7,S} -6 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} -7 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} - -3,3-dimethylcyclopentyl -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {10,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -4 *4 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} -5 *1 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} -6 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} -7 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} - -CC_CCCCJ -multiplicity 2 -1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 *3 C u0 p0 c0 {1,S} {3,D} {10,S} -3 *2 C u0 p0 c0 {2,D} {4,S} {11,S} -4 *5 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} -5 *4 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} -6 *1 C u1 p0 c0 {5,S} {16,S} {17,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} - -2-methylcyclopentyl -multiplicity 2 -1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 *3 C u0 p0 c0 {1,S} {3,S} {6,S} {10,S} -3 *2 C u1 p0 c0 {2,S} {4,S} {11,S} -4 *5 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} -5 *4 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} -6 *1 C u0 p0 c0 {2,S} {5,S} {16,S} {17,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} - -C_CCC(C)CJ -multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {7,S} {8,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {9,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -4 *4 C u0 p0 c0 {3,S} {5,S} {6,S} {12,S} -5 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} -6 *1 C u1 p0 c0 {4,S} {16,S} {17,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} - -C_CC(C)CCJ -multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {7,S} {8,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {9,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {5,S} {10,S} -4 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} -5 *4 C u0 p0 c0 {3,S} {6,S} {14,S} {15,S} -6 *1 C u1 p0 c0 {5,S} {16,S} {17,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} - -C_C(C)CCCJ -multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {7,S} {8,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} -3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} -5 *4 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} -6 *1 C u1 p0 c0 {5,S} {16,S} {17,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} - -1-methylcyclopentyl -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {4,S} -3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} -5 *4 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} -6 *1 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} - -C_CCC(C)(C)CJ -multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {8,S} {9,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {10,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -4 *4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -5 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} -6 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} -7 *1 C u1 p0 c0 {4,S} {19,S} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} - -C_CC(C)(C)CCJ -multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {8,S} {9,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {10,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -4 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} -5 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} -6 *4 C u0 p0 c0 {3,S} {7,S} {17,S} {18,S} -7 *1 C u1 p0 c0 {6,S} {19,S} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} - -2,2-dimethylcyclopentyl -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {10,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -4 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} -5 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} -6 *4 C u0 p0 c0 {3,S} {7,S} {17,S} {18,S} -7 *1 C u0 p0 c0 {1,S} {6,S} {19,S} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} - -CC(C)_CCCCJ -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {3,S} {4,D} -2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} -4 *2 C u0 p0 c0 {1,D} {5,S} {14,S} -5 *5 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} -6 *4 C u0 p0 c0 {5,S} {7,S} {17,S} {18,S} -7 *1 C u1 p0 c0 {6,S} {19,S} {20,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} - -C_CCCCCJ -multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {7,S} {8,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {9,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -4 *6 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} -5 *4 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} -6 *1 C u1 p0 c0 {5,S} {16,S} {17,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} - -cyclohexyl -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {9,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -4 *6 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} -5 *4 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} -6 *1 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} - -C_CCCCCJC -multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {8,S} {9,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {10,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -4 *6 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} -5 *4 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} -6 *1 C u1 p0 c0 {5,S} {7,S} {17,S} -7 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} - -3-methylcyclohexyl -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {10,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -4 *6 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} -5 *4 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} -6 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {17,S} -7 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} - -C_CCCCCJ(C)C -multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {9,S} {10,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {11,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} -4 *6 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} -5 *4 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} -6 *1 C u1 p0 c0 {5,S} {7,S} {8,S} -7 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} -8 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {8,S} - -3,3-dimethylcyclohexyl -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {11,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} -4 *6 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} -5 *4 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} -6 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} -7 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} -8 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {8,S} - -CC_CCCCCJ -multiplicity 2 -1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 *3 C u0 p0 c0 {1,S} {3,D} {11,S} -3 *2 C u0 p0 c0 {2,D} {4,S} {12,S} -4 *5 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} -5 *6 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} -6 *4 C u0 p0 c0 {5,S} {7,S} {17,S} {18,S} -7 *1 C u1 p0 c0 {6,S} {19,S} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} - -2-methylcyclohexyl -multiplicity 2 -1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 *3 C u0 p0 c0 {1,S} {3,S} {7,S} {11,S} -3 *2 C u1 p0 c0 {2,S} {4,S} {12,S} -4 *5 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} -5 *6 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} -6 *4 C u0 p0 c0 {5,S} {7,S} {17,S} {18,S} -7 *1 C u0 p0 c0 {2,S} {6,S} {19,S} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} - -C_CCCC(C)CJ -multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {8,S} {9,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {10,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -4 *6 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} -5 *4 C u0 p0 c0 {4,S} {6,S} {7,S} {15,S} -6 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} -7 *1 C u1 p0 c0 {5,S} {19,S} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} - -4-methylcyclohexyl -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {10,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -4 *6 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} -5 *4 C u0 p0 c0 {4,S} {6,S} {7,S} {15,S} -6 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} -7 *1 C u0 p0 c0 {1,S} {5,S} {19,S} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} - -C_CCC(C)CCJ -multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {8,S} {9,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {10,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -4 *6 C u0 p0 c0 {3,S} {5,S} {6,S} {13,S} -5 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} -6 *4 C u0 p0 c0 {4,S} {7,S} {17,S} {18,S} -7 *1 C u1 p0 c0 {6,S} {19,S} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} - -C_CC(C)CCCJ -multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {8,S} {9,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {10,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} -4 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} -5 *6 C u0 p0 c0 {3,S} {6,S} {15,S} {16,S} -6 *4 C u0 p0 c0 {5,S} {7,S} {17,S} {18,S} -7 *1 C u1 p0 c0 {6,S} {19,S} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} - -C_C(C)CCCCJ -multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {8,S} {9,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} -3 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} -5 *6 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} -6 *4 C u0 p0 c0 {5,S} {7,S} {17,S} {18,S} -7 *1 C u1 p0 c0 {6,S} {19,S} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} - -1-methylcyclohexyl -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {4,S} -3 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} -5 *6 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} -6 *4 C u0 p0 c0 {5,S} {7,S} {17,S} {18,S} -7 *1 C u0 p0 c0 {1,S} {6,S} {19,S} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} - -C_CCCC(C)(C)CJ -multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {9,S} {10,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {11,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} -4 *6 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} -5 *4 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} -6 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} -7 C u0 p0 c0 {5,S} {19,S} {20,S} {21,S} -8 *1 C u1 p0 c0 {5,S} {22,S} {23,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {8,S} - -4,4-dimethylcyclohexyl -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {11,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} -4 *6 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} -5 *4 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} -6 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} -7 C u0 p0 c0 {5,S} {19,S} {20,S} {21,S} -8 *1 C u0 p0 c0 {1,S} {5,S} {22,S} {23,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {8,S} - -C_CCC(C)(C)CCJ -multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {9,S} {10,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {11,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} -4 *6 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -5 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} -6 C u0 p0 c0 {4,S} {17,S} {18,S} {19,S} -7 *4 C u0 p0 c0 {4,S} {8,S} {20,S} {21,S} -8 *1 C u1 p0 c0 {7,S} {22,S} {23,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {8,S} - -C_CC(C)(C)CCCJ -multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {9,S} {10,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {11,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -4 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} -5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} -6 *6 C u0 p0 c0 {3,S} {7,S} {18,S} {19,S} -7 *4 C u0 p0 c0 {6,S} {8,S} {20,S} {21,S} -8 *1 C u1 p0 c0 {7,S} {22,S} {23,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {8,S} - -2,2-dimethylcyclohexyl -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {11,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -4 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} -5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} -6 *6 C u0 p0 c0 {3,S} {7,S} {18,S} {19,S} -7 *4 C u0 p0 c0 {6,S} {8,S} {20,S} {21,S} -8 *1 C u0 p0 c0 {1,S} {7,S} {22,S} {23,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {8,S} - -CC(C)_CCCCCJ -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {3,S} {4,D} -2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} -4 *2 C u0 p0 c0 {1,D} {5,S} {15,S} -5 *5 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} -6 *6 C u0 p0 c0 {5,S} {7,S} {18,S} {19,S} -7 *4 C u0 p0 c0 {6,S} {8,S} {20,S} {21,S} -8 *1 C u1 p0 c0 {7,S} {22,S} {23,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {8,S} - -C_CCCCCCJ -multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {8,S} {9,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {10,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -4 *7 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} -5 *6 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} -6 *4 C u0 p0 c0 {5,S} {7,S} {17,S} {18,S} -7 *1 C u1 p0 c0 {6,S} {19,S} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} - -cycloheptyl -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {10,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -4 *7 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} -5 *6 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} -6 *4 C u0 p0 c0 {5,S} {7,S} {17,S} {18,S} -7 *1 C u0 p0 c0 {1,S} {6,S} {19,S} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} - -C_CCCCCCJC -multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {9,S} {10,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {11,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} -4 *7 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} -5 *6 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} -6 *4 C u0 p0 c0 {5,S} {7,S} {18,S} {19,S} -7 *1 C u1 p0 c0 {6,S} {8,S} {20,S} -8 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {8,S} - -3-methylcycloheptyl -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {7,S} {9,S} {10,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {11,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} -4 *7 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} -5 *6 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} -6 *4 C u0 p0 c0 {5,S} {7,S} {18,S} {19,S} -7 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {20,S} -8 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {8,S} - -C_CCCCCCJ(C)C -multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {10,S} {11,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {12,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} -4 *7 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} -5 *6 C u0 p0 c0 {4,S} {6,S} {17,S} {18,S} -6 *4 C u0 p0 c0 {5,S} {7,S} {19,S} {20,S} -7 *1 C u1 p0 c0 {6,S} {8,S} {9,S} -8 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} -9 C u0 p0 c0 {7,S} {24,S} {25,S} {26,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {9,S} -26 H u0 p0 c0 {9,S} - -3,3-dimethylcycloheptyl -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {7,S} {10,S} {11,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {12,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} -4 *7 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} -5 *6 C u0 p0 c0 {4,S} {6,S} {17,S} {18,S} -6 *4 C u0 p0 c0 {5,S} {7,S} {19,S} {20,S} -7 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} -8 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} -9 C u0 p0 c0 {7,S} {24,S} {25,S} {26,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {9,S} -26 H u0 p0 c0 {9,S} - -CC_CCCCCCJ -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {3,D} {9,S} -2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -3 *2 C u0 p0 c0 {1,D} {4,S} {13,S} -4 *5 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} -5 *7 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} -6 *6 C u0 p0 c0 {5,S} {7,S} {18,S} {19,S} -7 *4 C u0 p0 c0 {6,S} {8,S} {20,S} {21,S} -8 *1 C u1 p0 c0 {7,S} {22,S} {23,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {8,S} - -2-methylcycloheptyl -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -3 *2 C u1 p0 c0 {1,S} {4,S} {13,S} -4 *5 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} -5 *7 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} -6 *6 C u0 p0 c0 {5,S} {7,S} {18,S} {19,S} -7 *4 C u0 p0 c0 {6,S} {8,S} {20,S} {21,S} -8 *1 C u0 p0 c0 {1,S} {7,S} {22,S} {23,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {8,S} - -C_C(C)CCCCCJ -multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {9,S} {10,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} -3 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} -5 *7 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} -6 *6 C u0 p0 c0 {5,S} {7,S} {18,S} {19,S} -7 *4 C u0 p0 c0 {6,S} {8,S} {20,S} {21,S} -8 *1 C u1 p0 c0 {7,S} {22,S} {23,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {8,S} - -1-methylcycloheptyl -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {4,S} -3 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} -5 *7 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} -6 *6 C u0 p0 c0 {5,S} {7,S} {18,S} {19,S} -7 *4 C u0 p0 c0 {6,S} {8,S} {20,S} {21,S} -8 *1 C u0 p0 c0 {1,S} {7,S} {22,S} {23,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {8,S} - -CC(C)_CCCCCCJ -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {3,S} {4,D} -2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} -4 *2 C u0 p0 c0 {1,D} {5,S} {16,S} -5 *5 C u0 p0 c0 {4,S} {6,S} {17,S} {18,S} -6 *7 C u0 p0 c0 {5,S} {7,S} {19,S} {20,S} -7 *6 C u0 p0 c0 {6,S} {8,S} {21,S} {22,S} -8 *4 C u0 p0 c0 {7,S} {9,S} {23,S} {24,S} -9 *1 C u1 p0 c0 {8,S} {25,S} {26,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {8,S} -25 H u0 p0 c0 {9,S} -26 H u0 p0 c0 {9,S} - -2,2-dimethylcycloheptyl -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} -2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} -4 *2 C u1 p0 c0 {1,S} {5,S} {16,S} -5 *5 C u0 p0 c0 {4,S} {6,S} {17,S} {18,S} -6 *7 C u0 p0 c0 {5,S} {7,S} {19,S} {20,S} -7 *6 C u0 p0 c0 {6,S} {8,S} {21,S} {22,S} -8 *4 C u0 p0 c0 {7,S} {9,S} {23,S} {24,S} -9 *1 C u0 p0 c0 {1,S} {8,S} {25,S} {26,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {8,S} -25 H u0 p0 c0 {9,S} -26 H u0 p0 c0 {9,S} - +C_CCCJ +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {7,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +4 *1 C u1 p0 c0 {3,S} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +cyclobutyl +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {7,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +4 *1 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C_CCCJC +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {8,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +4 *1 C u1 p0 c0 {3,S} {5,S} {11,S} +5 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +3-methylcyclobutyl +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {8,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +4 *1 C u0 p0 c0 {1,S} {3,S} {5,S} {11,S} +5 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C_CCCJCC +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {9,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +4 *1 C u1 p0 c0 {3,S} {5,S} {12,S} +5 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} +6 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +3-ethylcyclobutyl +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {9,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +4 *1 C u0 p0 c0 {1,S} {3,S} {5,S} {12,S} +5 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} +6 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +CC_CCCJ +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,D} {9,S} +3 *2 C u0 p0 c0 {2,D} {4,S} {10,S} +4 *4 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} +5 *1 C u1 p0 c0 {4,S} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +2-methylcyclobutyl +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {5,S} {9,S} +3 *2 C u1 p0 c0 {2,S} {4,S} {10,S} +4 *4 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} +5 *1 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C_CC(C)CJ +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {8,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +5 *1 C u1 p0 c0 {3,S} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C_C(C)CCJ +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 *4 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +5 *1 C u1 p0 c0 {4,S} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +1-methylcyclobutyl +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 *4 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +5 *1 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C_CC(C)(C)CJ +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {9,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +6 *1 C u1 p0 c0 {3,S} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +2,2-dimethylcyclobutyl +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {9,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +6 *1 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C_CCCJ(C)C +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {9,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +4 *1 C u1 p0 c0 {3,S} {5,S} {6,S} +5 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +3,3-dimethylcyclobutyl +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {9,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +4 *1 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +5 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C_C(C)CCJC +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 *4 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +5 *1 C u1 p0 c0 {4,S} {6,S} {14,S} +6 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +1,3-dimethylcyclobutyl +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 *4 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +5 *1 C u0 p0 c0 {1,S} {4,S} {6,S} {14,S} +6 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +CC(C)_CCCJ +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,D} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 *2 C u0 p0 c0 {1,D} {5,S} {13,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} +6 *1 C u1 p0 c0 {5,S} {16,S} {17,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C_CCCCJ +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {8,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +4 *4 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} +5 *1 C u1 p0 c0 {4,S} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +cyclopentyl +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {8,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +4 *4 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} +5 *1 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C_CCCCJC +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {9,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +4 *4 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +5 *1 C u1 p0 c0 {4,S} {6,S} {14,S} +6 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +3-methylcyclopentyl +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {9,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +4 *4 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +5 *1 C u0 p0 c0 {1,S} {4,S} {6,S} {14,S} +6 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C_CCCCJ(C)C +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {8,S} {9,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {10,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +4 *4 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 *1 C u1 p0 c0 {4,S} {6,S} {7,S} +6 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +7 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +3,3-dimethylcyclopentyl +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {10,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +4 *4 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 *1 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +6 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +7 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +CC_CCCCJ +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {3,D} {10,S} +3 *2 C u0 p0 c0 {2,D} {4,S} {11,S} +4 *5 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} +6 *1 C u1 p0 c0 {5,S} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +2-methylcyclopentyl +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {6,S} {10,S} +3 *2 C u1 p0 c0 {2,S} {4,S} {11,S} +4 *5 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} +6 *1 C u0 p0 c0 {2,S} {5,S} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C_CCC(C)CJ +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {9,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +4 *4 C u0 p0 c0 {3,S} {5,S} {6,S} {12,S} +5 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +6 *1 C u1 p0 c0 {4,S} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C_CC(C)CCJ +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {9,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {5,S} {10,S} +4 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +5 *4 C u0 p0 c0 {3,S} {6,S} {14,S} {15,S} +6 *1 C u1 p0 c0 {5,S} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C_C(C)CCCJ +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} +6 *1 C u1 p0 c0 {5,S} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +1-methylcyclopentyl +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} +6 *1 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C_CCC(C)(C)CJ +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {8,S} {9,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {10,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +4 *4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +7 *1 C u1 p0 c0 {4,S} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C_CC(C)(C)CCJ +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {8,S} {9,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {10,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +6 *4 C u0 p0 c0 {3,S} {7,S} {17,S} {18,S} +7 *1 C u1 p0 c0 {6,S} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +2,2-dimethylcyclopentyl +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {10,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +6 *4 C u0 p0 c0 {3,S} {7,S} {17,S} {18,S} +7 *1 C u0 p0 c0 {1,S} {6,S} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +CC(C)_CCCCJ +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,D} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 *2 C u0 p0 c0 {1,D} {5,S} {14,S} +5 *5 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {17,S} {18,S} +7 *1 C u1 p0 c0 {6,S} {19,S} {20,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C_CCCCCJ +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {9,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} +6 *1 C u1 p0 c0 {5,S} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +cyclohexyl +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {9,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} +6 *1 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C_CCCCCJC +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {8,S} {9,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {10,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} +6 *1 C u1 p0 c0 {5,S} {7,S} {17,S} +7 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +3-methylcyclohexyl +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {10,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} +6 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {17,S} +7 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C_CCCCCJ(C)C +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {9,S} {10,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {11,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} +6 *1 C u1 p0 c0 {5,S} {7,S} {8,S} +7 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +8 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} + +3,3-dimethylcyclohexyl +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {11,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} +6 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +7 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +8 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} + +CC_CCCCCJ +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {3,D} {11,S} +3 *2 C u0 p0 c0 {2,D} {4,S} {12,S} +4 *5 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 *6 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {17,S} {18,S} +7 *1 C u1 p0 c0 {6,S} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +2-methylcyclohexyl +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {7,S} {11,S} +3 *2 C u1 p0 c0 {2,S} {4,S} {12,S} +4 *5 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 *6 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {17,S} {18,S} +7 *1 C u0 p0 c0 {2,S} {6,S} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C_CCCC(C)CJ +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {8,S} {9,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {10,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {7,S} {15,S} +6 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +7 *1 C u1 p0 c0 {5,S} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +4-methylcyclohexyl +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {10,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {7,S} {15,S} +6 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +7 *1 C u0 p0 c0 {1,S} {5,S} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C_CCC(C)CCJ +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {8,S} {9,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {10,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {6,S} {13,S} +5 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +6 *4 C u0 p0 c0 {4,S} {7,S} {17,S} {18,S} +7 *1 C u1 p0 c0 {6,S} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C_CC(C)CCCJ +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {8,S} {9,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {10,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +4 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +5 *6 C u0 p0 c0 {3,S} {6,S} {15,S} {16,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {17,S} {18,S} +7 *1 C u1 p0 c0 {6,S} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C_C(C)CCCCJ +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {8,S} {9,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +5 *6 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {17,S} {18,S} +7 *1 C u1 p0 c0 {6,S} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +1-methylcyclohexyl +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +5 *6 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {17,S} {18,S} +7 *1 C u0 p0 c0 {1,S} {6,S} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C_CCCC(C)(C)CJ +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {9,S} {10,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {11,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +7 C u0 p0 c0 {5,S} {19,S} {20,S} {21,S} +8 *1 C u1 p0 c0 {5,S} {22,S} {23,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} + +4,4-dimethylcyclohexyl +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {11,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +7 C u0 p0 c0 {5,S} {19,S} {20,S} {21,S} +8 *1 C u0 p0 c0 {1,S} {5,S} {22,S} {23,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} + +C_CCC(C)(C)CCJ +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {9,S} {10,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {11,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {4,S} {17,S} {18,S} {19,S} +7 *4 C u0 p0 c0 {4,S} {8,S} {20,S} {21,S} +8 *1 C u1 p0 c0 {7,S} {22,S} {23,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} + +C_CC(C)(C)CCCJ +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {9,S} {10,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {11,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 *6 C u0 p0 c0 {3,S} {7,S} {18,S} {19,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {20,S} {21,S} +8 *1 C u1 p0 c0 {7,S} {22,S} {23,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} + +2,2-dimethylcyclohexyl +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {11,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 *6 C u0 p0 c0 {3,S} {7,S} {18,S} {19,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {20,S} {21,S} +8 *1 C u0 p0 c0 {1,S} {7,S} {22,S} {23,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} + +CC(C)_CCCCCJ +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,D} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 *2 C u0 p0 c0 {1,D} {5,S} {15,S} +5 *5 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} +6 *6 C u0 p0 c0 {5,S} {7,S} {18,S} {19,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {20,S} {21,S} +8 *1 C u1 p0 c0 {7,S} {22,S} {23,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} + +C_CCCCCCJ +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {8,S} {9,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {10,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +4 *7 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 *6 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {17,S} {18,S} +7 *1 C u1 p0 c0 {6,S} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +cycloheptyl +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {10,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +4 *7 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 *6 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {17,S} {18,S} +7 *1 C u0 p0 c0 {1,S} {6,S} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C_CCCCCCJC +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {9,S} {10,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {11,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +4 *7 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +5 *6 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {18,S} {19,S} +7 *1 C u1 p0 c0 {6,S} {8,S} {20,S} +8 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} + +3-methylcycloheptyl +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {7,S} {9,S} {10,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {11,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +4 *7 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +5 *6 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {18,S} {19,S} +7 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {20,S} +8 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} + +C_CCCCCCJ(C)C +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {10,S} {11,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {12,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +4 *7 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} +5 *6 C u0 p0 c0 {4,S} {6,S} {17,S} {18,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {19,S} {20,S} +7 *1 C u1 p0 c0 {6,S} {8,S} {9,S} +8 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +9 C u0 p0 c0 {7,S} {24,S} {25,S} {26,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} + +3,3-dimethylcycloheptyl +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {7,S} {10,S} {11,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {12,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +4 *7 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} +5 *6 C u0 p0 c0 {4,S} {6,S} {17,S} {18,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {19,S} {20,S} +7 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +8 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +9 C u0 p0 c0 {7,S} {24,S} {25,S} {26,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} + +CC_CCCCCCJ +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,D} {9,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 *2 C u0 p0 c0 {1,D} {4,S} {13,S} +4 *5 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +5 *7 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} +6 *6 C u0 p0 c0 {5,S} {7,S} {18,S} {19,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {20,S} {21,S} +8 *1 C u1 p0 c0 {7,S} {22,S} {23,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} + +2-methylcycloheptyl +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 *2 C u1 p0 c0 {1,S} {4,S} {13,S} +4 *5 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +5 *7 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} +6 *6 C u0 p0 c0 {5,S} {7,S} {18,S} {19,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {20,S} {21,S} +8 *1 C u0 p0 c0 {1,S} {7,S} {22,S} {23,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} + +C_C(C)CCCCCJ +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {9,S} {10,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +5 *7 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} +6 *6 C u0 p0 c0 {5,S} {7,S} {18,S} {19,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {20,S} {21,S} +8 *1 C u1 p0 c0 {7,S} {22,S} {23,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} + +1-methylcycloheptyl +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +5 *7 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} +6 *6 C u0 p0 c0 {5,S} {7,S} {18,S} {19,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {20,S} {21,S} +8 *1 C u0 p0 c0 {1,S} {7,S} {22,S} {23,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} + +CC(C)_CCCCCCJ +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,D} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 *2 C u0 p0 c0 {1,D} {5,S} {16,S} +5 *5 C u0 p0 c0 {4,S} {6,S} {17,S} {18,S} +6 *7 C u0 p0 c0 {5,S} {7,S} {19,S} {20,S} +7 *6 C u0 p0 c0 {6,S} {8,S} {21,S} {22,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {23,S} {24,S} +9 *1 C u1 p0 c0 {8,S} {25,S} {26,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} + +2,2-dimethylcycloheptyl +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 *2 C u1 p0 c0 {1,S} {5,S} {16,S} +5 *5 C u0 p0 c0 {4,S} {6,S} {17,S} {18,S} +6 *7 C u0 p0 c0 {5,S} {7,S} {19,S} {20,S} +7 *6 C u0 p0 c0 {6,S} {8,S} {21,S} {22,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {23,S} {24,S} +9 *1 C u0 p0 c0 {1,S} {8,S} {25,S} {26,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} + diff --git a/input/kinetics/families/Intra_R_Add_Endocyclic/training/reactions.py b/input/kinetics/families/Intra_R_Add_Endocyclic/training/reactions.py index ee2aead454..b455145b87 100755 --- a/input/kinetics/families/Intra_R_Add_Endocyclic/training/reactions.py +++ b/input/kinetics/families/Intra_R_Add_Endocyclic/training/reactions.py @@ -193,1105 +193,1105 @@ """, ) -entry( - index = 15, - label = "C_CCCJ <=> cyclobutyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (6.60e+07, 's^-1'), - n = 1.08, - Ea = (30.4, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" -""", -) - -entry( - index = 16, - label = "C_CCCJC <=> 3-methylcyclobutyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (1.02e+07, 's^-1'), - n = 1.34, - Ea = (30.1, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" -""", -) - -entry( - index = 17, - label = "C_CCCJCC <=> 3-ethylcyclobutyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (1.00e+07, 's^-1'), - n = 1.34, - Ea = (29.4, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" -""", -) - -entry( - index = 18, - label = "CC_CCCJ <=> 2-methylcyclobutyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (1.61e+08, 's^-1'), - n = 0.96, - Ea = (29.4, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" Trans conformation of pentenyl. -""", -) - -entry( - index = 19, - label = "C_CC(C)CJ <=> 2-methylcyclobutyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (2.01e+08, 's^-1'), - n = 1.02, - Ea = (29.7, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" -""", -) - -entry( - index = 20, - label = "C_C(C)CCJ <=> 1-methylcyclobutyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (3.82e+08, 's^-1'), - n = 0.91, - Ea = (30.0, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" -""", -) - -entry( - index = 21, - label = "C_CC(C)(C)CJ <=> 2,2-dimethylcyclobutyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (2.41e+08, 's^-1'), - n = 0.96, - Ea = (29.3, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" -""", -) - -entry( - index = 22, - label = "C_CCCJ(C)C <=> 3,3-dimethylcyclobutyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (2.02e+06, 's^-1'), - n = 1.58, - Ea = (29.7, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" -""", -) - -entry( - index = 23, - label = "C_C(C)CCJC <=> 1,3-dimethylcyclobutyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (2.71e+08, 's^-1'), - n = 0.99, - Ea = (29.7, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" -""", -) - -entry( - index = 24, - label = "CC(C)_CCCJ <=> 2,2-dimethylcyclobutyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (1.15e+07, 's^-1'), - n = 1.24, - Ea = (30.9, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" -""", -) - -entry( - index = 25, - label = "C_CCCCJ <=> cyclopentyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (1.65e+07, 's^-1'), - n = 1.02, - Ea = (14.2, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" -""", -) - -entry( - index = 26, - label = "C_CCCCJC <=> 3-methylcyclopentyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (4.64e+06, 's^-1'), - n = 1.15, - Ea = (13.9, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" -""", -) - -entry( - index = 27, - label = "C_CCCCJ(C)C <=> 3,3-dimethylcyclopentyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (1.07e+06, 's^-1'), - n = 1.38, - Ea = (12.2, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" -""", -) - -entry( - index = 28, - label = "CC_CCCCJ <=> 2-methylcyclopentyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (2.94e+07, 's^-1'), - n = 0.93, - Ea = (13.9, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" Trans conformation of hexenyl. -""", -) - -entry( - index = 29, - label = "C_CCC(C)CJ <=> 3-methylcyclopentyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (6.65e+07, 's^-1'), - n = 0.83, - Ea = (13.4, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" -""", -) - -entry( - index = 30, - label = "C_CC(C)CCJ <=> 2-methylcyclopentyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (7.25e+07, 's^-1'), - n = 0.83, - Ea = (14.1, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" -""", -) - -entry( - index = 31, - label = "C_C(C)CCCJ <=> 1-methylcyclopentyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (2.23e+07, 's^-1'), - n = 1.00, - Ea = (13.5, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" -""", -) - -entry( - index = 32, - label = "C_CCC(C)(C)CJ <=> 3,3-dimethylcyclopentyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (1.38e+08, 's^-1'), - n = 0.75, - Ea = (12.6, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" -""", -) - -entry( - index = 33, - label = "C_CC(C)(C)CCJ <=> 2,2-dimethylcyclopentyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (1.60e+08, 's^-1'), - n = 0.76, - Ea = (13.4, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" -""", -) - -entry( - index = 34, - label = "CC(C)_CCCCJ <=> 2,2-dimethylcyclopentyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (4.90e+06, 's^-1'), - n = 1.13, - Ea = (15.6, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" -""", -) - -entry( - index = 35, - label = "C_CCCCCJ <=> cyclohexyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (1.25e+06, 's^-1'), - n = 1.08, - Ea = (6.7, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" -""", -) - -entry( - index = 36, - label = "C_CCCCCJC <=> 3-methylcyclohexyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (4.87e+05, 's^-1'), - n = 1.17, - Ea = (6.3, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" -""", -) - -entry( - index = 37, - label = "C_CCCCCJ(C)C <=> 3,3-dimethylcyclohexyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (3.30e+04, 's^-1'), - n = 1.42, - Ea = (4.7, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" -""", -) - -entry( - index = 38, - label = "CC_CCCCCJ <=> 2-methylcyclohexyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (1.26e+06, 's^-1'), - n = 1.02, - Ea = (6.3, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" Trans conformation of heptenyl. -""", -) - -entry( - index = 39, - label = "C_CCCC(C)CJ <=> 4-methylcyclohexyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (2.01e+06, 's^-1'), - n = 1.05, - Ea = (5.8, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" -""", -) - -entry( - index = 40, - label = "C_CCC(C)CCJ <=> 3-methylcyclohexyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (7.32e+06, 's^-1'), - n = 0.84, - Ea = (5.9, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" -""", -) - -entry( - index = 41, - label = "C_CC(C)CCCJ <=> 2-methylcyclohexyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (1.24e+07, 's^-1'), - n = 0.79, - Ea = (6.2, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" -""", -) - -entry( - index = 42, - label = "C_C(C)CCCCJ <=> 1-methylcyclohexyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (1.46e+06, 's^-1'), - n = 1.02, - Ea = (6.1, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" -""", -) - -entry( - index = 43, - label = "C_CCCC(C)(C)CJ <=> 4,4-dimethylcyclohexyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (1.19e+07, 's^-1'), - n = 0.78, - Ea = (6.2, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" -""", -) - -entry( - index = 44, - label = "C_CCC(C)(C)CCJ <=> 3,3-dimethylcyclohexyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (3.50e+07, 's^-1'), - n = 0.70, - Ea = (6.3, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" -""", -) - -entry( - index = 45, - label = "C_CC(C)(C)CCCJ <=> 2,2-dimethylcyclohexyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (5.85e+07, 's^-1'), - n = 0.63, - Ea = (6.3, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" -""", -) - -entry( - index = 46, - label = "CC(C)_CCCCCJ <=> 2,2-dimethylcyclohexyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (3.44e+05, 's^-1'), - n = 1.10, - Ea = (7.7, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" -""", -) - -entry( - index = 47, - label = "C_CCCCCCJ <=> cycloheptyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (1.14e+05, 's^-1'), - n = 1.20, - Ea = (6.5, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" -""", -) - -entry( - index = 48, - label = "C_CCCCCCJC <=> 3-methylcycloheptyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (2.11e+04, 's^-1'), - n = 1.34, - Ea = (6.4, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" -""", -) - -entry( - index = 49, - label = "C_CCCCCCJ(C)C <=> 3,3-dimethylcycloheptyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (5.54e+02, 's^-1'), - n = 1.66, - Ea = (4.9, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" -""", -) - -entry( - index = 50, - label = "CC_CCCCCCJ <=> 2-methylcycloheptyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (1.10e+05, 's^-1'), - n = 1.18, - Ea = (6.5, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" -""", -) - -entry( - index = 51, - label = "C_C(C)CCCCCJ <=> 1-methylcycloheptyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (1.85e+05, 's^-1'), - n = 1.07, - Ea = (6.4, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" -""", -) - -entry( - index = 52, - label = "CC(C)_CCCCCCJ <=> 2,2-dimethylcycloheptyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (1.22e+04, 's^-1'), - n = 1.36, - Ea = (8.5, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), - reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", - ), - rank = 3, - referenceType = "theory", - shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", - longDesc = -u""" -Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at -B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate -coefficient computed TST with Eckart Tunnelling" -""", -) - +entry( + index = 15, + label = "C_CCCJ <=> cyclobutyl", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.60e+07, 's^-1'), + n = 1.08, + Ea = (30.4, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["K. Wang", "S. Villano", "A. Dean"], + title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "J. Phys. Chem. A", + volume = "119(28)", + pages = """7205-7221""", + year = "2015", + ), + rank = 3, + referenceType = "theory", + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" +""", +) + +entry( + index = 16, + label = "C_CCCJC <=> 3-methylcyclobutyl", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.02e+07, 's^-1'), + n = 1.34, + Ea = (30.1, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["K. Wang", "S. Villano", "A. Dean"], + title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "J. Phys. Chem. A", + volume = "119(28)", + pages = """7205-7221""", + year = "2015", + ), + rank = 3, + referenceType = "theory", + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" +""", +) + +entry( + index = 17, + label = "C_CCCJCC <=> 3-ethylcyclobutyl", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.00e+07, 's^-1'), + n = 1.34, + Ea = (29.4, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["K. Wang", "S. Villano", "A. Dean"], + title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "J. Phys. Chem. A", + volume = "119(28)", + pages = """7205-7221""", + year = "2015", + ), + rank = 3, + referenceType = "theory", + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" +""", +) + +entry( + index = 18, + label = "CC_CCCJ <=> 2-methylcyclobutyl", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.61e+08, 's^-1'), + n = 0.96, + Ea = (29.4, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["K. Wang", "S. Villano", "A. Dean"], + title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "J. Phys. Chem. A", + volume = "119(28)", + pages = """7205-7221""", + year = "2015", + ), + rank = 3, + referenceType = "theory", + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" Trans conformation of pentenyl. +""", +) + +entry( + index = 19, + label = "C_CC(C)CJ <=> 2-methylcyclobutyl", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.01e+08, 's^-1'), + n = 1.02, + Ea = (29.7, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["K. Wang", "S. Villano", "A. Dean"], + title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "J. Phys. Chem. A", + volume = "119(28)", + pages = """7205-7221""", + year = "2015", + ), + rank = 3, + referenceType = "theory", + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" +""", +) + +entry( + index = 20, + label = "C_C(C)CCJ <=> 1-methylcyclobutyl", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.82e+08, 's^-1'), + n = 0.91, + Ea = (30.0, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["K. Wang", "S. Villano", "A. Dean"], + title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "J. Phys. Chem. A", + volume = "119(28)", + pages = """7205-7221""", + year = "2015", + ), + rank = 3, + referenceType = "theory", + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" +""", +) + +entry( + index = 21, + label = "C_CC(C)(C)CJ <=> 2,2-dimethylcyclobutyl", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.41e+08, 's^-1'), + n = 0.96, + Ea = (29.3, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["K. Wang", "S. Villano", "A. Dean"], + title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "J. Phys. Chem. A", + volume = "119(28)", + pages = """7205-7221""", + year = "2015", + ), + rank = 3, + referenceType = "theory", + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" +""", +) + +entry( + index = 22, + label = "C_CCCJ(C)C <=> 3,3-dimethylcyclobutyl", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.02e+06, 's^-1'), + n = 1.58, + Ea = (29.7, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["K. Wang", "S. Villano", "A. Dean"], + title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "J. Phys. Chem. A", + volume = "119(28)", + pages = """7205-7221""", + year = "2015", + ), + rank = 3, + referenceType = "theory", + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" +""", +) + +entry( + index = 23, + label = "C_C(C)CCJC <=> 1,3-dimethylcyclobutyl", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.71e+08, 's^-1'), + n = 0.99, + Ea = (29.7, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["K. Wang", "S. Villano", "A. Dean"], + title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "J. Phys. Chem. A", + volume = "119(28)", + pages = """7205-7221""", + year = "2015", + ), + rank = 3, + referenceType = "theory", + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" +""", +) + +entry( + index = 24, + label = "CC(C)_CCCJ <=> 2,2-dimethylcyclobutyl", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.15e+07, 's^-1'), + n = 1.24, + Ea = (30.9, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["K. Wang", "S. Villano", "A. Dean"], + title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "J. Phys. Chem. A", + volume = "119(28)", + pages = """7205-7221""", + year = "2015", + ), + rank = 3, + referenceType = "theory", + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" +""", +) + +entry( + index = 25, + label = "C_CCCCJ <=> cyclopentyl", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.65e+07, 's^-1'), + n = 1.02, + Ea = (14.2, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["K. Wang", "S. Villano", "A. Dean"], + title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "J. Phys. Chem. A", + volume = "119(28)", + pages = """7205-7221""", + year = "2015", + ), + rank = 3, + referenceType = "theory", + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" +""", +) + +entry( + index = 26, + label = "C_CCCCJC <=> 3-methylcyclopentyl", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.64e+06, 's^-1'), + n = 1.15, + Ea = (13.9, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["K. Wang", "S. Villano", "A. Dean"], + title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "J. Phys. Chem. A", + volume = "119(28)", + pages = """7205-7221""", + year = "2015", + ), + rank = 3, + referenceType = "theory", + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" +""", +) + +entry( + index = 27, + label = "C_CCCCJ(C)C <=> 3,3-dimethylcyclopentyl", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.07e+06, 's^-1'), + n = 1.38, + Ea = (12.2, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["K. Wang", "S. Villano", "A. Dean"], + title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "J. Phys. Chem. A", + volume = "119(28)", + pages = """7205-7221""", + year = "2015", + ), + rank = 3, + referenceType = "theory", + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" +""", +) + +entry( + index = 28, + label = "CC_CCCCJ <=> 2-methylcyclopentyl", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.94e+07, 's^-1'), + n = 0.93, + Ea = (13.9, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["K. Wang", "S. Villano", "A. Dean"], + title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "J. Phys. Chem. A", + volume = "119(28)", + pages = """7205-7221""", + year = "2015", + ), + rank = 3, + referenceType = "theory", + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" Trans conformation of hexenyl. +""", +) + +entry( + index = 29, + label = "C_CCC(C)CJ <=> 3-methylcyclopentyl", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.65e+07, 's^-1'), + n = 0.83, + Ea = (13.4, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["K. Wang", "S. Villano", "A. Dean"], + title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "J. Phys. Chem. A", + volume = "119(28)", + pages = """7205-7221""", + year = "2015", + ), + rank = 3, + referenceType = "theory", + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" +""", +) + +entry( + index = 30, + label = "C_CC(C)CCJ <=> 2-methylcyclopentyl", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.25e+07, 's^-1'), + n = 0.83, + Ea = (14.1, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["K. Wang", "S. Villano", "A. Dean"], + title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "J. Phys. Chem. A", + volume = "119(28)", + pages = """7205-7221""", + year = "2015", + ), + rank = 3, + referenceType = "theory", + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" +""", +) + +entry( + index = 31, + label = "C_C(C)CCCJ <=> 1-methylcyclopentyl", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.23e+07, 's^-1'), + n = 1.00, + Ea = (13.5, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["K. Wang", "S. Villano", "A. Dean"], + title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "J. Phys. Chem. A", + volume = "119(28)", + pages = """7205-7221""", + year = "2015", + ), + rank = 3, + referenceType = "theory", + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" +""", +) + +entry( + index = 32, + label = "C_CCC(C)(C)CJ <=> 3,3-dimethylcyclopentyl", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.38e+08, 's^-1'), + n = 0.75, + Ea = (12.6, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["K. Wang", "S. Villano", "A. Dean"], + title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "J. Phys. Chem. A", + volume = "119(28)", + pages = """7205-7221""", + year = "2015", + ), + rank = 3, + referenceType = "theory", + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" +""", +) + +entry( + index = 33, + label = "C_CC(C)(C)CCJ <=> 2,2-dimethylcyclopentyl", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.60e+08, 's^-1'), + n = 0.76, + Ea = (13.4, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["K. Wang", "S. Villano", "A. Dean"], + title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "J. Phys. Chem. A", + volume = "119(28)", + pages = """7205-7221""", + year = "2015", + ), + rank = 3, + referenceType = "theory", + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" +""", +) + +entry( + index = 34, + label = "CC(C)_CCCCJ <=> 2,2-dimethylcyclopentyl", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.90e+06, 's^-1'), + n = 1.13, + Ea = (15.6, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["K. Wang", "S. Villano", "A. Dean"], + title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "J. Phys. Chem. A", + volume = "119(28)", + pages = """7205-7221""", + year = "2015", + ), + rank = 3, + referenceType = "theory", + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" +""", +) + +entry( + index = 35, + label = "C_CCCCCJ <=> cyclohexyl", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.25e+06, 's^-1'), + n = 1.08, + Ea = (6.7, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["K. Wang", "S. Villano", "A. Dean"], + title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "J. Phys. Chem. A", + volume = "119(28)", + pages = """7205-7221""", + year = "2015", + ), + rank = 3, + referenceType = "theory", + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" +""", +) + +entry( + index = 36, + label = "C_CCCCCJC <=> 3-methylcyclohexyl", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.87e+05, 's^-1'), + n = 1.17, + Ea = (6.3, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["K. Wang", "S. Villano", "A. Dean"], + title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "J. Phys. Chem. A", + volume = "119(28)", + pages = """7205-7221""", + year = "2015", + ), + rank = 3, + referenceType = "theory", + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" +""", +) + +entry( + index = 37, + label = "C_CCCCCJ(C)C <=> 3,3-dimethylcyclohexyl", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.30e+04, 's^-1'), + n = 1.42, + Ea = (4.7, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["K. Wang", "S. Villano", "A. Dean"], + title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "J. Phys. Chem. A", + volume = "119(28)", + pages = """7205-7221""", + year = "2015", + ), + rank = 3, + referenceType = "theory", + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" +""", +) + +entry( + index = 38, + label = "CC_CCCCCJ <=> 2-methylcyclohexyl", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.26e+06, 's^-1'), + n = 1.02, + Ea = (6.3, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["K. Wang", "S. Villano", "A. Dean"], + title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "J. Phys. Chem. A", + volume = "119(28)", + pages = """7205-7221""", + year = "2015", + ), + rank = 3, + referenceType = "theory", + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" Trans conformation of heptenyl. +""", +) + +entry( + index = 39, + label = "C_CCCC(C)CJ <=> 4-methylcyclohexyl", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.01e+06, 's^-1'), + n = 1.05, + Ea = (5.8, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["K. Wang", "S. Villano", "A. Dean"], + title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "J. Phys. Chem. A", + volume = "119(28)", + pages = """7205-7221""", + year = "2015", + ), + rank = 3, + referenceType = "theory", + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" +""", +) + +entry( + index = 40, + label = "C_CCC(C)CCJ <=> 3-methylcyclohexyl", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.32e+06, 's^-1'), + n = 0.84, + Ea = (5.9, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["K. Wang", "S. Villano", "A. Dean"], + title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "J. Phys. Chem. A", + volume = "119(28)", + pages = """7205-7221""", + year = "2015", + ), + rank = 3, + referenceType = "theory", + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" +""", +) + +entry( + index = 41, + label = "C_CC(C)CCCJ <=> 2-methylcyclohexyl", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.24e+07, 's^-1'), + n = 0.79, + Ea = (6.2, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["K. Wang", "S. Villano", "A. Dean"], + title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "J. Phys. Chem. A", + volume = "119(28)", + pages = """7205-7221""", + year = "2015", + ), + rank = 3, + referenceType = "theory", + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" +""", +) + +entry( + index = 42, + label = "C_C(C)CCCCJ <=> 1-methylcyclohexyl", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.46e+06, 's^-1'), + n = 1.02, + Ea = (6.1, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["K. Wang", "S. Villano", "A. Dean"], + title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "J. Phys. Chem. A", + volume = "119(28)", + pages = """7205-7221""", + year = "2015", + ), + rank = 3, + referenceType = "theory", + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" +""", +) + +entry( + index = 43, + label = "C_CCCC(C)(C)CJ <=> 4,4-dimethylcyclohexyl", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.19e+07, 's^-1'), + n = 0.78, + Ea = (6.2, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["K. Wang", "S. Villano", "A. Dean"], + title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "J. Phys. Chem. A", + volume = "119(28)", + pages = """7205-7221""", + year = "2015", + ), + rank = 3, + referenceType = "theory", + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" +""", +) + +entry( + index = 44, + label = "C_CCC(C)(C)CCJ <=> 3,3-dimethylcyclohexyl", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.50e+07, 's^-1'), + n = 0.70, + Ea = (6.3, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["K. Wang", "S. Villano", "A. Dean"], + title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "J. Phys. Chem. A", + volume = "119(28)", + pages = """7205-7221""", + year = "2015", + ), + rank = 3, + referenceType = "theory", + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" +""", +) + +entry( + index = 45, + label = "C_CC(C)(C)CCCJ <=> 2,2-dimethylcyclohexyl", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.85e+07, 's^-1'), + n = 0.63, + Ea = (6.3, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["K. Wang", "S. Villano", "A. Dean"], + title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "J. Phys. Chem. A", + volume = "119(28)", + pages = """7205-7221""", + year = "2015", + ), + rank = 3, + referenceType = "theory", + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" +""", +) + +entry( + index = 46, + label = "CC(C)_CCCCCJ <=> 2,2-dimethylcyclohexyl", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.44e+05, 's^-1'), + n = 1.10, + Ea = (7.7, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["K. Wang", "S. Villano", "A. Dean"], + title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "J. Phys. Chem. A", + volume = "119(28)", + pages = """7205-7221""", + year = "2015", + ), + rank = 3, + referenceType = "theory", + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" +""", +) + +entry( + index = 47, + label = "C_CCCCCCJ <=> cycloheptyl", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.14e+05, 's^-1'), + n = 1.20, + Ea = (6.5, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["K. Wang", "S. Villano", "A. Dean"], + title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "J. Phys. Chem. A", + volume = "119(28)", + pages = """7205-7221""", + year = "2015", + ), + rank = 3, + referenceType = "theory", + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" +""", +) + +entry( + index = 48, + label = "C_CCCCCCJC <=> 3-methylcycloheptyl", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.11e+04, 's^-1'), + n = 1.34, + Ea = (6.4, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["K. Wang", "S. Villano", "A. Dean"], + title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "J. Phys. Chem. A", + volume = "119(28)", + pages = """7205-7221""", + year = "2015", + ), + rank = 3, + referenceType = "theory", + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" +""", +) + +entry( + index = 49, + label = "C_CCCCCCJ(C)C <=> 3,3-dimethylcycloheptyl", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.54e+02, 's^-1'), + n = 1.66, + Ea = (4.9, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["K. Wang", "S. Villano", "A. Dean"], + title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "J. Phys. Chem. A", + volume = "119(28)", + pages = """7205-7221""", + year = "2015", + ), + rank = 3, + referenceType = "theory", + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" +""", +) + +entry( + index = 50, + label = "CC_CCCCCCJ <=> 2-methylcycloheptyl", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.10e+05, 's^-1'), + n = 1.18, + Ea = (6.5, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["K. Wang", "S. Villano", "A. Dean"], + title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "J. Phys. Chem. A", + volume = "119(28)", + pages = """7205-7221""", + year = "2015", + ), + rank = 3, + referenceType = "theory", + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" +""", +) + +entry( + index = 51, + label = "C_C(C)CCCCCJ <=> 1-methylcycloheptyl", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.85e+05, 's^-1'), + n = 1.07, + Ea = (6.4, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["K. Wang", "S. Villano", "A. Dean"], + title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "J. Phys. Chem. A", + volume = "119(28)", + pages = """7205-7221""", + year = "2015", + ), + rank = 3, + referenceType = "theory", + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" +""", +) + +entry( + index = 52, + label = "CC(C)_CCCCCCJ <=> 2,2-dimethylcycloheptyl", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.22e+04, 's^-1'), + n = 1.36, + Ea = (8.5, 'kcal/mol', '+|-', 1), + T0 = (1, 'K'), + ), + reference = Article( + authors = ["K. Wang", "S. Villano", "A. Dean"], + title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "J. Phys. Chem. A", + volume = "119(28)", + pages = """7205-7221""", + year = "2015", + ), + rank = 3, + referenceType = "theory", + shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", + longDesc = +u""" +Quantum chemistry calculations CBS-QB3 calculation with 1-d rotor treatment at +B3LYP/631G(d)" using Gaussian 03 and Gaussian 09. High-pressure-limit rate +coefficient computed TST with Eckart Tunnelling" +""", +) + From 8b6ef01bf8885cfd380ec7e7ff6031bda584cdfa Mon Sep 17 00:00:00 2001 From: Agnes Date: Tue, 8 May 2018 15:28:18 -0400 Subject: [PATCH 084/203] Added training reactions to Intra_R_Add_Endocyclic and Intra_R_Add_Exocyclic From First_to_Second_Aromatic_Ring/2005_Ismail_C6H5_C4H6_highP, First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP, and First_to_Second_Aromatic_Ring/phenyl_diacetylene_effective --- .../training/dictionary.txt | 528 ++++++++++++++++++ .../training/reactions.py | 271 +++++++++ .../training/dictionary.txt | 84 +++ .../training/reactions.py | 40 ++ 4 files changed, 923 insertions(+) diff --git a/input/kinetics/families/Intra_R_Add_Endocyclic/training/dictionary.txt b/input/kinetics/families/Intra_R_Add_Endocyclic/training/dictionary.txt index d5aac988d9..0b73f2f411 100755 --- a/input/kinetics/families/Intra_R_Add_Endocyclic/training/dictionary.txt +++ b/input/kinetics/families/Intra_R_Add_Endocyclic/training/dictionary.txt @@ -1953,3 +1953,531 @@ multiplicity 2 25 H u0 p0 c0 {9,S} 26 H u0 p0 c0 {9,S} +C10H11 +multiplicity 2 +1 *1 C u1 p0 c0 {2,S} {11,S} {12,S} +2 *4 C u0 p0 c0 {1,S} {8,D} {13,S} +3 C u0 p0 c0 {4,B} {6,B} {15,S} +4 C u0 p0 c0 {3,B} {5,B} {16,S} +5 C u0 p0 c0 {4,B} {7,B} {17,S} +6 *3 C u0 p0 c0 {3,B} {9,B} {14,S} +7 C u0 p0 c0 {5,B} {9,B} {18,S} +8 *6 C u0 p0 c0 {2,D} {10,S} {19,S} +9 *2 C u0 p0 c0 {6,B} {7,B} {10,S} +10 *5 C u0 p0 c0 {8,S} {9,S} {20,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} + +C10H11-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {12,S} +2 C u0 p0 c0 {1,S} {6,D} {11,S} +3 C u0 p0 c0 {1,D} {7,S} {13,S} +4 *6 C u0 p0 c0 {5,D} {8,S} {14,S} +5 *4 C u0 p0 c0 {4,D} {9,S} {15,S} +6 C u0 p0 c0 {2,D} {10,S} {16,S} +7 *2 C u1 p0 c0 {3,S} {8,S} {10,S} +8 *5 C u0 p0 c0 {4,S} {7,S} {17,S} {18,S} +9 *1 C u0 p0 c0 {5,S} {10,S} {19,S} {20,S} +10 *3 C u0 p0 c0 {6,S} {7,S} {9,S} {21,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H9 +multiplicity 2 +1 *1 C u1 p0 c0 {3,D} {11,S} +2 *3 C u0 p0 c0 {6,D} {12,S} {13,S} +3 *4 C u0 p0 c0 {1,D} {9,S} {14,S} +4 C u0 p0 c0 {5,B} {7,B} {18,S} +5 C u0 p0 c0 {4,B} {8,B} {16,S} +6 *2 C u0 p0 c0 {2,D} {10,S} {19,S} +7 C u0 p0 c0 {4,B} {10,B} {17,S} +8 C u0 p0 c0 {5,B} {9,B} {15,S} +9 *6 C u0 p0 c0 {3,S} {8,B} {10,B} +10 *5 C u0 p0 c0 {6,S} {7,B} {9,B} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} + +C10H9-2 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {14,S} +2 C u0 p0 c0 {1,B} {4,B} {12,S} +3 C u0 p0 c0 {1,B} {9,B} {13,S} +4 C u0 p0 c0 {2,B} {8,B} {11,S} +5 *4 C u0 p0 c0 {6,D} {8,S} {15,S} +6 *1 C u0 p0 c0 {5,D} {10,S} {17,S} +7 *2 C u1 p0 c0 {9,S} {10,S} {16,S} +8 *6 C u0 p0 c0 {4,B} {5,S} {9,B} +9 *5 C u0 p0 c0 {3,B} {7,S} {8,B} +10 *3 C u0 p0 c0 {6,S} {7,S} {18,S} {19,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} + +C10H9-3 +multiplicity 2 +1 *1 C u1 p0 c0 {10,S} {11,S} {12,S} +2 C u0 p0 c0 {3,B} {5,B} {17,S} +3 C u0 p0 c0 {2,B} {4,B} {14,S} +4 C u0 p0 c0 {3,B} {8,B} {15,S} +5 C u0 p0 c0 {2,B} {9,B} {13,S} +6 *2 C u0 p0 c0 {7,D} {8,S} {16,S} +7 *3 C u0 p0 c0 {6,D} {10,S} {18,S} +8 *5 C u0 p0 c0 {4,B} {6,S} {9,B} +9 *6 C u0 p0 c0 {5,B} {8,B} {10,S} +10 *4 C u0 p0 c0 {1,S} {7,S} {9,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {10,S} + +C10H9-4 +multiplicity 2 +1 C u0 p0 c0 {2,B} {4,B} {14,S} +2 C u0 p0 c0 {1,B} {3,B} {12,S} +3 C u0 p0 c0 {2,B} {6,B} {13,S} +4 C u0 p0 c0 {1,B} {7,B} {11,S} +5 *2 C u1 p0 c0 {6,S} {9,S} {15,S} +6 *5 C u0 p0 c0 {3,B} {5,S} {7,B} +7 *6 C u0 p0 c0 {4,B} {6,B} {10,S} +8 *1 C u0 p0 c0 {9,S} {10,S} {16,S} {17,S} +9 *3 C u0 p0 c0 {5,S} {8,S} {10,S} {19,S} +10 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {18,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {9,S} + +C10H9-5 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {12,S} +2 C u0 p0 c0 {1,B} {4,B} {13,S} +3 C u0 p0 c0 {1,B} {8,B} {11,S} +4 C u0 p0 c0 {2,B} {9,B} {14,S} +5 *2 C u0 p0 c0 {6,D} {8,S} {15,S} +6 *3 C u0 p0 c0 {5,D} {10,S} {16,S} +7 *1 C u1 p0 c0 {9,S} {10,S} {17,S} +8 *5 C u0 p0 c0 {3,B} {5,S} {9,B} +9 *4 C u0 p0 c0 {4,B} {7,S} {8,B} +10 C u0 p0 c0 {6,S} {7,S} {18,S} {19,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} + +C10H9-6 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {12,S} +2 C u0 p0 c0 {1,B} {4,B} {13,S} +3 C u0 p0 c0 {1,B} {6,B} {11,S} +4 C u0 p0 c0 {2,B} {7,B} {14,S} +5 *2 C u1 p0 c0 {6,S} {9,S} {15,S} +6 *5 C u0 p0 c0 {3,B} {5,S} {7,B} +7 *4 C u0 p0 c0 {4,B} {6,B} {10,S} +8 C u0 p0 c0 {9,S} {10,S} {16,S} {17,S} +9 *3 C u0 p0 c0 {5,S} {8,S} {10,S} {18,S} +10 *1 C u0 p0 c0 {7,S} {8,S} {9,S} {19,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} + +C10H9-7 +multiplicity 2 +1 C u0 p0 c0 {9,D} {11,S} {12,S} +2 C u0 p0 c0 {3,B} {5,B} {16,S} +3 C u0 p0 c0 {2,B} {4,B} {14,S} +4 C u0 p0 c0 {3,B} {7,B} {15,S} +5 C u0 p0 c0 {2,B} {8,B} {13,S} +6 *2 C u1 p0 c0 {7,S} {10,S} {17,S} +7 *5 C u0 p0 c0 {4,B} {6,S} {8,B} +8 *4 C u0 p0 c0 {5,B} {7,B} {9,S} +9 *1 C u0 p0 c0 {1,D} {8,S} {10,S} +10 *3 C u0 p0 c0 {6,S} {9,S} {18,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} + +C10H9-8 +multiplicity 2 +1 *1 C u1 p0 c0 {2,D} {9,S} +2 C u0 p0 c0 {1,D} {11,S} {12,S} +3 *3 C u0 p0 c0 {6,D} {13,S} {14,S} +4 C u0 p0 c0 {5,B} {7,B} {18,S} +5 C u0 p0 c0 {4,B} {8,B} {16,S} +6 *2 C u0 p0 c0 {3,D} {10,S} {19,S} +7 C u0 p0 c0 {4,B} {9,B} {15,S} +8 C u0 p0 c0 {5,B} {10,B} {17,S} +9 *4 C u0 p0 c0 {1,S} {7,B} {10,B} +10 *5 C u0 p0 c0 {6,S} {8,B} {9,B} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} + +C10H9-9 +multiplicity 2 +1 *2 C u0 p0 c0 {2,D} {9,D} +2 *3 C u0 p0 c0 {1,D} {11,S} {12,S} +3 *1 C u1 p0 c0 {4,S} {13,S} {14,S} +4 *4 C u0 p0 c0 {3,S} {10,D} {15,S} +5 C u0 p0 c0 {6,S} {8,D} {17,S} +6 C u0 p0 c0 {5,S} {7,D} {18,S} +7 C u0 p0 c0 {6,D} {9,S} {19,S} +8 C u0 p0 c0 {5,D} {10,S} {16,S} +9 *5 C u0 p0 c0 {1,D} {7,S} {10,S} +10 *6 C u0 p0 c0 {4,D} {8,S} {9,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} + +C10H9-10 +multiplicity 2 +1 *2 C u1 p0 c0 {7,D} {9,S} +2 C u0 p0 c0 {3,S} {5,D} {12,S} +3 C u0 p0 c0 {2,S} {4,D} {13,S} +4 C u0 p0 c0 {3,D} {7,S} {14,S} +5 C u0 p0 c0 {2,D} {8,S} {11,S} +6 *4 C u0 p0 c0 {8,D} {10,S} {15,S} +7 *5 C u0 p0 c0 {1,D} {4,S} {8,S} +8 *6 C u0 p0 c0 {5,S} {6,D} {7,S} +9 *3 C u0 p0 c0 {1,S} {10,S} {16,S} {17,S} +10 *1 C u0 p0 c0 {6,S} {9,S} {18,S} {19,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} + +C10H9-11 +multiplicity 2 +1 C u0 p0 c0 {8,D} {11,S} {12,S} +2 C u0 p0 c0 {3,B} {5,B} {16,S} +3 C u0 p0 c0 {2,B} {4,B} {14,S} +4 C u0 p0 c0 {3,B} {7,B} {15,S} +5 C u0 p0 c0 {2,B} {9,B} {13,S} +6 *2 C u1 p0 c0 {7,S} {8,S} {17,S} +7 *5 C u0 p0 c0 {4,B} {6,S} {9,B} +8 *3 C u0 p0 c0 {1,D} {6,S} {10,S} +9 *4 C u0 p0 c0 {5,B} {7,B} {10,S} +10 *1 C u0 p0 c0 {8,S} {9,S} {18,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} + +C10H9-12 +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {4,D} +2 C u0 p0 c0 {1,D} {11,S} {12,S} +3 *1 C u1 p0 c0 {9,S} {13,S} {14,S} +4 *2 C u0 p0 c0 {1,D} {10,S} {15,S} +5 C u0 p0 c0 {6,B} {8,B} {19,S} +6 C u0 p0 c0 {5,B} {7,B} {17,S} +7 C u0 p0 c0 {6,B} {10,B} {18,S} +8 C u0 p0 c0 {5,B} {9,B} {16,S} +9 *4 C u0 p0 c0 {3,S} {8,B} {10,B} +10 *5 C u0 p0 c0 {4,S} {7,B} {9,B} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {5,S} + +C10H9-13 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,D} {14,S} +2 C u0 p0 c0 {1,S} {3,D} {12,S} +3 C u0 p0 c0 {2,D} {6,S} {13,S} +4 C u0 p0 c0 {1,D} {7,S} {11,S} +5 *6 C u0 p0 c0 {6,D} {9,S} {15,S} +6 *5 C u0 p0 c0 {3,S} {5,D} {7,S} +7 *2 C u1 p0 c0 {4,S} {6,S} {10,S} +8 *1 C u0 p0 c0 {9,S} {10,S} {16,S} {17,S} +9 *4 C u0 p0 c0 {5,S} {8,S} {10,S} {18,S} +10 *3 C u0 p0 c0 {7,S} {8,S} {9,S} {19,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} + +C10H9-14 +multiplicity 2 +1 *1 C u1 p0 c0 {10,S} {11,S} {12,S} +2 C u0 p0 c0 {3,S} {5,D} {16,S} +3 C u0 p0 c0 {2,S} {4,D} {14,S} +4 C u0 p0 c0 {3,D} {8,S} {15,S} +5 C u0 p0 c0 {2,D} {9,S} {13,S} +6 *6 C u0 p0 c0 {8,D} {10,S} {17,S} +7 *3 C u0 p0 c0 {9,D} {10,S} {18,S} +8 *5 C u0 p0 c0 {4,S} {6,D} {9,S} +9 *2 C u0 p0 c0 {5,S} {7,D} {8,S} +10 *4 C u0 p0 c0 {1,S} {6,S} {7,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {10,S} + +C10H9-15 +multiplicity 2 +1 *3 C u0 p0 c0 {8,D} {11,S} {12,S} +2 C u0 p0 c0 {3,B} {5,B} {17,S} +3 C u0 p0 c0 {2,B} {4,B} {14,S} +4 C u0 p0 c0 {3,B} {7,B} {15,S} +5 C u0 p0 c0 {2,B} {9,B} {13,S} +6 *1 C u1 p0 c0 {7,S} {8,S} {16,S} +7 C u0 p0 c0 {4,B} {6,S} {9,B} +8 *2 C u0 p0 c0 {1,D} {6,S} {10,S} +9 C u0 p0 c0 {5,B} {7,B} {10,S} +10 C u0 p0 c0 {8,S} {9,S} {18,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} + +C10H9-16 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {14,S} +2 C u0 p0 c0 {1,B} {4,B} {12,S} +3 C u0 p0 c0 {1,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {3,B} {6,B} {8,S} +6 C u0 p0 c0 {4,B} {5,B} {10,S} +7 *2 C u1 p0 c0 {8,S} {9,S} {10,S} +8 C u0 p0 c0 {5,S} {7,S} {15,S} {16,S} +9 *3 C u0 p0 c0 {7,S} {10,S} {17,S} {18,S} +10 *1 C u0 p0 c0 {6,S} {7,S} {9,S} {19,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} + +C10H9-17 +multiplicity 2 +1 *2 C u0 p0 c0 {2,D} {4,D} +2 *3 C u0 p0 c0 {1,D} {11,S} {12,S} +3 *1 C u1 p0 c0 {9,S} {13,S} {14,S} +4 *5 C u0 p0 c0 {1,D} {10,S} {15,S} +5 C u0 p0 c0 {6,B} {7,B} {19,S} +6 C u0 p0 c0 {5,B} {8,B} {17,S} +7 C u0 p0 c0 {5,B} {9,B} {16,S} +8 C u0 p0 c0 {6,B} {10,B} {18,S} +9 *4 C u0 p0 c0 {3,S} {7,B} {10,B} +10 *6 C u0 p0 c0 {4,S} {8,B} {9,B} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {5,S} + +C10H9-18 +multiplicity 2 +1 *2 C u1 p0 c0 {2,D} {9,S} +2 *5 C u0 p0 c0 {1,D} {7,S} {11,S} +3 C u0 p0 c0 {4,B} {6,B} {15,S} +4 C u0 p0 c0 {3,B} {5,B} {13,S} +5 C u0 p0 c0 {4,B} {7,B} {14,S} +6 C u0 p0 c0 {3,B} {8,B} {12,S} +7 *6 C u0 p0 c0 {2,S} {5,B} {8,B} +8 *4 C u0 p0 c0 {6,B} {7,B} {10,S} +9 *3 C u0 p0 c0 {1,S} {10,S} {16,S} {17,S} +10 *1 C u0 p0 c0 {8,S} {9,S} {18,S} {19,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} + +C10H9-19 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {14,S} +2 C u0 p0 c0 {1,B} {4,B} {12,S} +3 C u0 p0 c0 {1,B} {6,B} {11,S} +4 C u0 p0 c0 {2,B} {7,B} {13,S} +5 *2 C u1 p0 c0 {9,S} {10,S} {15,S} +6 C u0 p0 c0 {3,B} {7,B} {8,S} +7 C u0 p0 c0 {4,B} {6,B} {9,S} +8 C u0 p0 c0 {6,S} {10,S} {16,S} {17,S} +9 *1 C u0 p0 c0 {5,S} {7,S} {10,S} {18,S} +10 *3 C u0 p0 c0 {5,S} {8,S} {9,S} {19,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} + +C10H9-20 +multiplicity 2 +1 C u0 p0 c0 {2,B} {6,B} {14,S} +2 C u0 p0 c0 {1,B} {5,B} {12,S} +3 *2 C u0 p0 c0 {4,S} {7,D} {15,S} +4 *1 C u1 p0 c0 {3,S} {8,S} {16,S} +5 C u0 p0 c0 {2,B} {8,B} {13,S} +6 C u0 p0 c0 {1,B} {9,B} {11,S} +7 *3 C u0 p0 c0 {3,D} {10,S} {17,S} +8 C u0 p0 c0 {4,S} {5,B} {9,B} +9 C u0 p0 c0 {6,B} {8,B} {10,S} +10 C u0 p0 c0 {7,S} {9,S} {18,S} {19,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} + +C10H7 +multiplicity 2 +1 *3 C u0 p0 c0 {2,T} {11,S} +2 *2 C u0 p0 c0 {1,T} {4,S} +3 *1 C u1 p0 c0 {5,B} {10,B} +4 *5 C u0 p0 c0 {2,S} {8,D} {13,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {6,B} {9,B} {15,S} +8 *6 C u0 p0 c0 {4,D} {10,S} {17,S} +9 C u0 p0 c0 {7,B} {10,B} {16,S} +10 *4 C u0 p0 c0 {3,B} {8,S} {9,B} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {8,S} + +C10H7-2 +multiplicity 2 +1 *2 C u1 p0 c0 {2,S} {3,D} +2 *5 C u0 p0 c0 {1,S} {6,D} {11,S} +3 *3 C u0 p0 c0 {1,D} {9,S} {12,S} +4 C u0 p0 c0 {5,B} {7,B} {14,S} +5 C u0 p0 c0 {4,B} {8,B} {13,S} +6 *6 C u0 p0 c0 {2,D} {10,S} {16,S} +7 C u0 p0 c0 {4,B} {10,B} {15,S} +8 C u0 p0 c0 {5,B} {9,B} {17,S} +9 *1 C u0 p0 c0 {3,S} {8,B} {10,B} +10 *4 C u0 p0 c0 {6,S} {7,B} {9,B} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} + diff --git a/input/kinetics/families/Intra_R_Add_Endocyclic/training/reactions.py b/input/kinetics/families/Intra_R_Add_Endocyclic/training/reactions.py index b455145b87..90a8ba6380 100755 --- a/input/kinetics/families/Intra_R_Add_Endocyclic/training/reactions.py +++ b/input/kinetics/families/Intra_R_Add_Endocyclic/training/reactions.py @@ -1295,3 +1295,274 @@ """, ) +entry( + index = 53, + label = "C10H11 <=> C10H11-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(324000, 's^-1'), n=1.64, Ea=(110.61, 'kJ/mol'), T0=(1, 'K')), + rank = 4, + reference = Article( + authors = ['H. Ismail', 'J. Park', 'B. M. Wong', 'W. H. Green', 'M. C. Lin'], + title = u'A theoretical and experimental kinetic study of phenyl radical addition to butadiene', + journal = 'Proceedings of the Combustion Institute', + volume = '30(1)', + pages = '1049-1056', + year = '2005', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at B3LYP/6-31G(d,p) level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2005_Ismail_C6H5_C4H6_highP +Taken from entry: 4_phenyl_buten_3_yl <=> trihydronaphthalene +""", +) + +entry( + index = 54, + label = "C10H9 <=> C10H9-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.57e+10, 's^-1'), n=0.43, Ea=(1.924, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. M. Mebel', 'Y. Georgievskii', 'A. W. Jasper', 'S. J. Klippenstein'], + title = u'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', + journal = 'Faraday Discussions', + volume = '195(0)', + pages = '637-670', + year = '2016', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP +Taken from entry: W5 <=> W6 +""", +) + +entry( + index = 55, + label = "C10H9-3 <=> C10H9-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.588e+10, 's^-1'), n=0.535, Ea=(9.58, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. M. Mebel', 'Y. Georgievskii', 'A. W. Jasper', 'S. J. Klippenstein'], + title = u'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', + journal = 'Faraday Discussions', + volume = '195(0)', + pages = '637-670', + year = '2016', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP +Taken from entry: W8 <=> W13 +""", +) + +entry( + index = 56, + label = "C10H9-5 <=> C10H9-6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.53e+12, 's^-1'), n=0.189, Ea=(29.234, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. M. Mebel', 'Y. Georgievskii', 'A. W. Jasper', 'S. J. Klippenstein'], + title = u'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', + journal = 'Faraday Discussions', + volume = '195(0)', + pages = '637-670', + year = '2016', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP +Taken from entry: W6 <=> W13 +""", +) + +entry( + index = 57, + label = "C10H9-7 <=> C10H9-8", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.017e+13, 's^-1'), n=0.272, Ea=(49.677, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. M. Mebel', 'Y. Georgievskii', 'A. W. Jasper', 'S. J. Klippenstein'], + title = u'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', + journal = 'Faraday Discussions', + volume = '195(0)', + pages = '637-670', + year = '2016', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP +Taken from entry: W102 <=> W103 +""", +) + +entry( + index = 58, + label = "C10H9-9 <=> C10H9-10", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.69e+10, 's^-1'), n=0.239, Ea=(33.778, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. M. Mebel', 'Y. Georgievskii', 'A. W. Jasper', 'S. J. Klippenstein'], + title = u'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', + journal = 'Faraday Discussions', + volume = '195(0)', + pages = '637-670', + year = '2016', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP +Taken from entry: W103 <=> W104 +""", +) + +entry( + index = 59, + label = "C10H9-11 <=> C10H9-12", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.279e+13, 's^-1'), n=0.395, Ea=(53.699, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. M. Mebel', 'Y. Georgievskii', 'A. W. Jasper', 'S. J. Klippenstein'], + title = u'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', + journal = 'Faraday Discussions', + volume = '195(0)', + pages = '637-670', + year = '2016', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP +Taken from entry: W108 <=> W111 +""", +) + +entry( + index = 60, + label = "C10H9-13 <=> C10H9-14", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.161e+12, 's^-1'), n=0.277, Ea=(28.025, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. M. Mebel', 'Y. Georgievskii', 'A. W. Jasper', 'S. J. Klippenstein'], + title = u'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', + journal = 'Faraday Discussions', + volume = '195(0)', + pages = '637-670', + year = '2016', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP +Taken from entry: W13 <=> W107 +""", +) + +entry( + index = 61, + label = "C10H9-15 <=> C10H9-16", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.473e+12, 's^-1'), n=0.247, Ea=(55.262, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. M. Mebel', 'Y. Georgievskii', 'A. W. Jasper', 'S. J. Klippenstein'], + title = u'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', + journal = 'Faraday Discussions', + volume = '195(0)', + pages = '637-670', + year = '2016', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP +Taken from entry: W108 <=> W115 +""", +) + +entry( + index = 62, + label = "C10H9-17 <=> C10H9-18", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.748e+10, 's^-1'), n=0.262, Ea=(19.926, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP +Taken from entry: W111 <=> W112 +""", +) + +entry( + index = 63, + label = "C10H9-19 <=> C10H9-20", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.998e+12, 's^-1'), n=0.237, Ea=(16.277, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. M. Mebel', 'Y. Georgievskii', 'A. W. Jasper', 'S. J. Klippenstein'], + title = u'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', + journal = 'Faraday Discussions', + volume = '195(0)', + pages = '637-670', + year = '2016', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP +Taken from entry: W117 <=> W118 +""", +) + +entry( + index = 64, + label = "C10H7 <=> C10H7-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.992e+11, 's^-1'), n=0.67, Ea=(58.336, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""""", + longDesc = +u""" +Effective rate for an adduct of phenyl radical + diacetylene to form either benzofulvenyl or 2-naphthyl radical. +Rate-limiting step is trans-cis isomerization of the adduct, calculated by Zach Buras using CBS-QB3. +From kinetics library: First_to_Second_Aromatic_Ring/phenyl_diacetylene_effective +Taken from entry: i2_trans <=> i4 +""", +) + diff --git a/input/kinetics/families/Intra_R_Add_Exocyclic/training/dictionary.txt b/input/kinetics/families/Intra_R_Add_Exocyclic/training/dictionary.txt index 2d5dcf0e8b..48e03e8201 100644 --- a/input/kinetics/families/Intra_R_Add_Exocyclic/training/dictionary.txt +++ b/input/kinetics/families/Intra_R_Add_Exocyclic/training/dictionary.txt @@ -262,3 +262,87 @@ multiplicity 2 20 H u0 p0 c0 {10,S} 21 H u0 p0 c0 {10,S} +C10H9-3 +multiplicity 2 +1 *1 C u1 p0 c0 {3,D} {11,S} +2 *3 C u0 p0 c0 {6,D} {12,S} {13,S} +3 *4 C u0 p0 c0 {1,D} {9,S} {14,S} +4 C u0 p0 c0 {5,B} {7,B} {18,S} +5 C u0 p0 c0 {4,B} {8,B} {16,S} +6 *2 C u0 p0 c0 {2,D} {10,S} {19,S} +7 C u0 p0 c0 {4,B} {10,B} {17,S} +8 C u0 p0 c0 {5,B} {9,B} {15,S} +9 *6 C u0 p0 c0 {3,S} {8,B} {10,B} +10 *5 C u0 p0 c0 {6,S} {7,B} {9,B} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} + +C10H9-4 +multiplicity 2 +1 *3 C u1 p0 c0 {10,S} {11,S} {12,S} +2 C u0 p0 c0 {3,B} {5,B} {16,S} +3 C u0 p0 c0 {2,B} {4,B} {14,S} +4 C u0 p0 c0 {3,B} {8,B} {13,S} +5 C u0 p0 c0 {2,B} {9,B} {15,S} +6 *4 C u0 p0 c0 {7,D} {8,S} {17,S} +7 *1 C u0 p0 c0 {6,D} {10,S} {18,S} +8 *6 C u0 p0 c0 {4,B} {6,S} {9,B} +9 *5 C u0 p0 c0 {5,B} {8,B} {10,S} +10 *2 C u0 p0 c0 {1,S} {7,S} {9,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {10,S} + +C10H7 +multiplicity 2 +1 *3 C u0 p0 c0 {2,T} {11,S} +2 *2 C u0 p0 c0 {1,T} {4,S} +3 *1 C u1 p0 c0 {5,B} {10,B} +4 *5 C u0 p0 c0 {2,S} {8,D} {13,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {6,B} {9,B} {15,S} +8 *6 C u0 p0 c0 {4,D} {10,S} {17,S} +9 C u0 p0 c0 {7,B} {10,B} {16,S} +10 *4 C u0 p0 c0 {3,B} {8,S} {9,B} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {8,S} + +C10H7-2 +multiplicity 2 +1 *3 C u1 p0 c0 {8,D} {11,S} +2 C u0 p0 c0 {3,B} {5,B} {13,S} +3 C u0 p0 c0 {2,B} {7,B} {12,S} +4 *5 C u0 p0 c0 {6,D} {8,S} {17,S} +5 C u0 p0 c0 {2,B} {9,B} {14,S} +6 *6 C u0 p0 c0 {4,D} {9,S} {15,S} +7 C u0 p0 c0 {3,B} {10,B} {16,S} +8 *2 C u0 p0 c0 {1,D} {4,S} {10,S} +9 *4 C u0 p0 c0 {5,B} {6,S} {10,B} +10 *1 C u0 p0 c0 {7,B} {8,S} {9,B} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {4,S} + diff --git a/input/kinetics/families/Intra_R_Add_Exocyclic/training/reactions.py b/input/kinetics/families/Intra_R_Add_Exocyclic/training/reactions.py index 602148b289..9aa73e1bcf 100644 --- a/input/kinetics/families/Intra_R_Add_Exocyclic/training/reactions.py +++ b/input/kinetics/families/Intra_R_Add_Exocyclic/training/reactions.py @@ -91,3 +91,43 @@ """, ) +entry( + index = 7, + label = "C10H9-3 <=> C10H9-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.311e+09, 's^-1'), n=0.537, Ea=(2.307, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. M. Mebel', 'Y. Georgievskii', 'A. W. Jasper', 'S. J. Klippenstein'], + title = u'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', + journal = 'Faraday Discussions', + volume = '195(0)', + pages = '637-670', + year = '2016', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP +Taken from entry: W5 <=> W8 +""", +) + +entry( + index = 8, + label = "C10H7 <=> C10H7-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.992e+11, 's^-1'), n=0.67, Ea=(58.336, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""""", + longDesc = +u""" +Effective rate for an adduct of phenyl radical + diacetylene to form either benzofulvenyl or 2-naphthyl radical. +Rate-limiting step is trans-cis isomerization of the adduct, calculated by Zach Buras using CBS-QB3. +From kinetics library: First_to_Second_Aromatic_Ring/phenyl_diacetylene_effective +Taken from entry: i2_trans <=> i3 +""", +) + From da0f218d37cbd2465005af946726b2fa93e4f8f8 Mon Sep 17 00:00:00 2001 From: Mica Smith Date: Tue, 8 May 2018 15:51:25 -0400 Subject: [PATCH 085/203] Added more training reactions to Intra_R_Add_Endocyclic and Exocyclic 13 new training reactions to Intra_R_Add_Endocyclic family and 15 new training reactions to Intra_R_Add_Exocyclic family from First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP, First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP, 2015_Buras_C2H3_C4H6_highP, and First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP libraries --- .../training/dictionary.txt | 562 +++++++++++++++ .../training/reactions.py | 299 ++++++++ .../training/dictionary.txt | 644 ++++++++++++++++++ .../training/reactions.py | 345 ++++++++++ 4 files changed, 1850 insertions(+) diff --git a/input/kinetics/families/Intra_R_Add_Endocyclic/training/dictionary.txt b/input/kinetics/families/Intra_R_Add_Endocyclic/training/dictionary.txt index 0b73f2f411..777b9050d2 100755 --- a/input/kinetics/families/Intra_R_Add_Endocyclic/training/dictionary.txt +++ b/input/kinetics/families/Intra_R_Add_Endocyclic/training/dictionary.txt @@ -2481,3 +2481,565 @@ multiplicity 2 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {8,S} +C9H9 +multiplicity 2 +1 *1 C u1 p0 c0 {2,S} {10,S} {11,S} +2 *4 C u0 p0 c0 {1,S} {6,D} {13,S} +3 C u0 p0 c0 {4,B} {7,B} {15,S} +4 C u0 p0 c0 {3,B} {5,B} {16,S} +5 C u0 p0 c0 {4,B} {8,B} {17,S} +6 *5 C u0 p0 c0 {2,D} {9,S} {12,S} +7 *3 C u0 p0 c0 {3,B} {9,B} {14,S} +8 C u0 p0 c0 {5,B} {9,B} {18,S} +9 *2 C u0 p0 c0 {6,S} {7,B} {8,B} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} + +C9H9-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {12,S} +2 C u0 p0 c0 {1,S} {6,D} {11,S} +3 C u0 p0 c0 {1,D} {7,S} {13,S} +4 *5 C u0 p0 c0 {5,D} {7,S} {10,S} +5 *4 C u0 p0 c0 {4,D} {8,S} {14,S} +6 C u0 p0 c0 {2,D} {9,S} {15,S} +7 *2 C u1 p0 c0 {3,S} {4,S} {9,S} +8 *1 C u0 p0 c0 {5,S} {9,S} {16,S} {17,S} +9 *3 C u0 p0 c0 {6,S} {7,S} {8,S} {18,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} + +C9H9-3 +multiplicity 2 +1 *1 C u1 p0 c0 {3,B} {8,B} +2 *3 C u0 p0 c0 {7,D} {10,S} {11,S} +3 C u0 p0 c0 {1,B} {4,B} {12,S} +4 C u0 p0 c0 {3,B} {5,B} {13,S} +5 C u0 p0 c0 {4,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {8,B} {15,S} +7 *2 C u0 p0 c0 {2,D} {9,S} {16,S} +8 *4 C u0 p0 c0 {1,B} {6,B} {9,S} +9 *5 C u0 p0 c0 {7,S} {8,S} {17,S} {18,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} + +C9H9-4 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {11,S} +2 C u0 p0 c0 {1,B} {4,B} {10,S} +3 C u0 p0 c0 {1,B} {6,B} {12,S} +4 C u0 p0 c0 {2,B} {7,B} {13,S} +5 *2 C u1 p0 c0 {8,S} {9,S} {14,S} +6 *4 C u0 p0 c0 {3,B} {7,B} {8,S} +7 *1 C u0 p0 c0 {4,B} {6,B} {9,S} +8 *5 C u0 p0 c0 {5,S} {6,S} {15,S} {16,S} +9 *3 C u0 p0 c0 {5,S} {7,S} {17,S} {18,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} + +C9H9-5 +multiplicity 2 +1 *1 C u1 p0 c0 {2,D} {10,S} +2 *4 C u0 p0 c0 {1,D} {9,S} {12,S} +3 C u0 p0 c0 {4,B} {5,B} {11,S} +4 C u0 p0 c0 {3,B} {6,B} {13,S} +5 C u0 p0 c0 {3,B} {7,B} {14,S} +6 *3 C u0 p0 c0 {4,B} {8,B} {16,S} +7 C u0 p0 c0 {5,B} {8,B} {15,S} +8 *2 C u0 p0 c0 {6,B} {7,B} {9,S} +9 *5 C u0 p0 c0 {2,S} {8,S} {17,S} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} + +C9H9-6 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {11,S} +2 C u0 p0 c0 {1,S} {5,D} {10,S} +3 C u0 p0 c0 {1,D} {7,S} {12,S} +4 *4 C u0 p0 c0 {6,D} {8,S} {13,S} +5 C u0 p0 c0 {2,D} {9,S} {14,S} +6 *1 C u0 p0 c0 {4,D} {9,S} {15,S} +7 *2 C u1 p0 c0 {3,S} {8,S} {9,S} +8 *5 C u0 p0 c0 {4,S} {7,S} {16,S} {17,S} +9 *3 C u0 p0 c0 {5,S} {6,S} {7,S} {18,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} + +C9H9-7 +multiplicity 2 +1 *3 C u0 p0 c0 {5,D} {12,S} {13,S} +2 *1 C u1 p0 c0 {8,S} {10,S} {11,S} +3 C u0 p0 c0 {4,B} {6,B} {15,S} +4 C u0 p0 c0 {3,B} {7,B} {16,S} +5 *2 C u0 p0 c0 {1,D} {9,S} {18,S} +6 C u0 p0 c0 {3,B} {9,B} {14,S} +7 C u0 p0 c0 {4,B} {8,B} {17,S} +8 *4 C u0 p0 c0 {2,S} {7,B} {9,B} +9 *5 C u0 p0 c0 {5,S} {6,B} {8,B} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {5,S} + +C9H9-8 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {11,S} +2 C u0 p0 c0 {1,B} {4,B} {12,S} +3 C u0 p0 c0 {1,B} {6,B} {10,S} +4 C u0 p0 c0 {2,B} {7,B} {13,S} +5 *2 C u1 p0 c0 {6,S} {8,S} {14,S} +6 *5 C u0 p0 c0 {3,B} {5,S} {7,B} +7 *4 C u0 p0 c0 {4,B} {6,B} {9,S} +8 *3 C u0 p0 c0 {5,S} {9,S} {17,S} {18,S} +9 *1 C u0 p0 c0 {7,S} {8,S} {15,S} {16,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} + +C10H9-21 +multiplicity 2 +1 *3 C u0 p0 c0 {2,T} {11,S} +2 *2 C u0 p0 c0 {1,T} {9,S} +3 *1 C u1 p0 c0 {4,B} {8,B} +4 C u0 p0 c0 {3,B} {5,B} {12,S} +5 C u0 p0 c0 {4,B} {6,B} {15,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {6,B} {8,B} {13,S} +8 *4 C u0 p0 c0 {3,B} {7,B} {10,S} +9 *5 C u0 p0 c0 {2,S} {10,S} {16,S} {17,S} +10 *6 C u0 p0 c0 {8,S} {9,S} {18,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} + +C10H9-22 +multiplicity 2 +1 *2 C u1 p0 c0 {2,D} {9,S} +2 *3 C u0 p0 c0 {1,D} {7,S} {11,S} +3 C u0 p0 c0 {4,B} {6,B} {13,S} +4 C u0 p0 c0 {3,B} {5,B} {14,S} +5 C u0 p0 c0 {4,B} {7,B} {15,S} +6 C u0 p0 c0 {3,B} {8,B} {12,S} +7 *1 C u0 p0 c0 {2,S} {5,B} {8,B} +8 *4 C u0 p0 c0 {6,B} {7,B} {10,S} +9 *5 C u0 p0 c0 {1,S} {10,S} {16,S} {17,S} +10 *6 C u0 p0 c0 {8,S} {9,S} {18,S} {19,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} + +C10H9-23 +multiplicity 2 +1 *1 C u1 p0 c0 {3,B} {10,B} +2 *3 C u0 p0 c0 {4,D} {11,S} {12,S} +3 C u0 p0 c0 {1,B} {5,B} {13,S} +4 *2 C u0 p0 c0 {2,D} {7,S} {19,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {8,B} {15,S} +7 *5 C u0 p0 c0 {4,S} {9,D} {18,S} +8 C u0 p0 c0 {6,B} {10,B} {16,S} +9 *6 C u0 p0 c0 {7,D} {10,S} {17,S} +10 *4 C u0 p0 c0 {1,B} {8,B} {9,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {4,S} + +C10H9-24 +multiplicity 2 +1 C u0 p0 c0 {2,B} {4,B} {12,S} +2 C u0 p0 c0 {1,B} {6,B} {11,S} +3 *5 C u0 p0 c0 {5,D} {7,S} {15,S} +4 C u0 p0 c0 {1,B} {8,B} {13,S} +5 *6 C u0 p0 c0 {3,D} {8,S} {14,S} +6 C u0 p0 c0 {2,B} {9,B} {16,S} +7 *2 C u1 p0 c0 {3,S} {10,S} {17,S} +8 *4 C u0 p0 c0 {4,B} {5,S} {9,B} +9 *1 C u0 p0 c0 {6,B} {8,B} {10,S} +10 *3 C u0 p0 c0 {7,S} {9,S} {18,S} {19,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} + +C10H9-25 +multiplicity 2 +1 C u0 p0 c0 {6,D} {11,S} {12,S} +2 C u0 p0 c0 {3,B} {4,B} {14,S} +3 C u0 p0 c0 {2,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {8,B} {15,S} +5 C u0 p0 c0 {3,B} {9,B} {16,S} +6 C u0 p0 c0 {1,D} {10,S} {18,S} +7 *2 C u1 p0 c0 {8,S} {10,S} {17,S} +8 *4 C u0 p0 c0 {4,B} {7,S} {9,B} +9 *1 C u0 p0 c0 {5,B} {8,B} {10,S} +10 *3 C u0 p0 c0 {6,S} {7,S} {9,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {10,S} + +C10H9-26 +multiplicity 2 +1 *1 C u1 p0 c0 {3,B} {10,B} +2 C u0 p0 c0 {4,D} {11,S} {12,S} +3 C u0 p0 c0 {1,B} {5,B} {13,S} +4 C u0 p0 c0 {2,D} {7,S} {18,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {8,B} {15,S} +7 *3 C u0 p0 c0 {4,S} {9,D} {19,S} +8 C u0 p0 c0 {6,B} {10,B} {16,S} +9 *2 C u0 p0 c0 {7,D} {10,S} {17,S} +10 *4 C u0 p0 c0 {1,B} {8,B} {9,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {7,S} + +C10H9-27 +multiplicity 2 +1 C u0 p0 c0 {2,B} {5,B} {12,S} +2 C u0 p0 c0 {1,B} {3,B} {13,S} +3 C u0 p0 c0 {2,B} {6,B} {14,S} +4 *4 C u0 p0 c0 {7,S} {8,D} {16,S} +5 C u0 p0 c0 {1,B} {9,B} {11,S} +6 C u0 p0 c0 {3,B} {9,B} {15,S} +7 *2 C u1 p0 c0 {4,S} {10,S} {17,S} +8 *1 C u0 p0 c0 {4,D} {10,S} {18,S} +9 C u0 p0 c0 {5,B} {6,B} {10,S} +10 *3 C u0 p0 c0 {7,S} {8,S} {9,S} {19,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {10,S} + +C10H9-28 +multiplicity 2 +1 *1 C u1 p0 c0 {2,D} {11,S} +2 *4 C u0 p0 c0 {1,D} {3,S} {12,S} +3 *2 C u0 p0 c0 {2,S} {9,D} {18,S} +4 C u0 p0 c0 {5,B} {7,B} {14,S} +5 C u0 p0 c0 {4,B} {6,B} {15,S} +6 C u0 p0 c0 {5,B} {8,B} {16,S} +7 C u0 p0 c0 {4,B} {10,B} {13,S} +8 C u0 p0 c0 {6,B} {10,B} {17,S} +9 *3 C u0 p0 c0 {3,D} {10,S} {19,S} +10 C u0 p0 c0 {7,B} {8,B} {9,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {9,S} + +C10H9-29 +multiplicity 2 +1 *1 C u1 p0 c0 {2,D} {11,S} +2 *4 C u0 p0 c0 {1,D} {3,S} {12,S} +3 *6 C u0 p0 c0 {2,S} {9,D} {19,S} +4 C u0 p0 c0 {5,B} {7,B} {14,S} +5 C u0 p0 c0 {4,B} {6,B} {15,S} +6 C u0 p0 c0 {5,B} {8,B} {16,S} +7 *3 C u0 p0 c0 {4,B} {10,B} {13,S} +8 C u0 p0 c0 {6,B} {10,B} {17,S} +9 *5 C u0 p0 c0 {3,D} {10,S} {18,S} +10 *2 C u0 p0 c0 {7,B} {8,B} {9,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {3,S} + +C10H9-30 +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,D} {12,S} +2 *6 C u0 p0 c0 {4,S} {6,D} {15,S} +3 C u0 p0 c0 {1,S} {7,D} {11,S} +4 *4 C u0 p0 c0 {2,S} {8,D} {16,S} +5 C u0 p0 c0 {1,D} {9,S} {13,S} +6 *5 C u0 p0 c0 {2,D} {9,S} {14,S} +7 C u0 p0 c0 {3,D} {10,S} {17,S} +8 *1 C u0 p0 c0 {4,D} {10,S} {18,S} +9 *2 C u1 p0 c0 {5,S} {6,S} {10,S} +10 *3 C u0 p0 c0 {7,S} {8,S} {9,S} {19,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {10,S} + +C6H9-7 +multiplicity 2 +1 *1 C u1 p0 c0 {3,S} {9,S} {10,S} +2 *3 C u0 p0 c0 {4,D} {7,S} {8,S} +3 *4 C u0 p0 c0 {1,S} {5,D} {11,S} +4 *2 C u0 p0 c0 {2,D} {6,S} {12,S} +5 *6 C u0 p0 c0 {3,D} {6,S} {13,S} +6 *5 C u0 p0 c0 {4,S} {5,S} {14,S} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +C6H9-8 +multiplicity 2 +1 *6 C u0 p0 c0 {2,D} {4,S} {7,S} +2 *4 C u0 p0 c0 {1,D} {5,S} {8,S} +3 *2 C u1 p0 c0 {4,S} {6,S} {9,S} +4 *5 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +5 *1 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} +6 *3 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +C9H11 +multiplicity 2 +1 *1 C u1 p0 c0 {9,S} {10,S} {11,S} +2 C u0 p0 c0 {3,B} {5,B} {13,S} +3 C u0 p0 c0 {2,B} {4,B} {14,S} +4 C u0 p0 c0 {3,B} {6,B} {15,S} +5 *3 C u0 p0 c0 {2,B} {7,B} {12,S} +6 C u0 p0 c0 {4,B} {7,B} {16,S} +7 *2 C u0 p0 c0 {5,B} {6,B} {9,S} +8 C u0 p0 c0 {9,S} {17,S} {18,S} {19,S} +9 *4 C u0 p0 c0 {1,S} {7,S} {8,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +C9H11-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {11,S} +2 C u0 p0 c0 {1,S} {4,D} {10,S} +3 C u0 p0 c0 {1,D} {5,S} {12,S} +4 C u0 p0 c0 {2,D} {8,S} {13,S} +5 *2 C u1 p0 c0 {3,S} {8,S} {9,S} +6 C u0 p0 c0 {9,S} {14,S} {15,S} {16,S} +7 *1 C u0 p0 c0 {8,S} {9,S} {17,S} {18,S} +8 *3 C u0 p0 c0 {4,S} {5,S} {7,S} {19,S} +9 *4 C u0 p0 c0 {5,S} {6,S} {7,S} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +C9H11-3 +multiplicity 2 +1 *1 C u1 p0 c0 {8,S} {10,S} {11,S} +2 C u0 p0 c0 {3,B} {5,B} {13,S} +3 C u0 p0 c0 {2,B} {4,B} {14,S} +4 C u0 p0 c0 {3,B} {6,B} {15,S} +5 *3 C u0 p0 c0 {2,B} {7,B} {12,S} +6 C u0 p0 c0 {4,B} {7,B} {16,S} +7 *2 C u0 p0 c0 {5,B} {6,B} {9,S} +8 *4 C u0 p0 c0 {1,S} {9,S} {17,S} {18,S} +9 *5 C u0 p0 c0 {7,S} {8,S} {19,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} + +C9H11-4 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {11,S} +2 C u0 p0 c0 {1,S} {4,D} {10,S} +3 C u0 p0 c0 {1,D} {5,S} {12,S} +4 C u0 p0 c0 {2,D} {9,S} {13,S} +5 *2 C u1 p0 c0 {3,S} {6,S} {9,S} +6 *5 C u0 p0 c0 {5,S} {7,S} {14,S} {15,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {16,S} {17,S} +8 *1 C u0 p0 c0 {7,S} {9,S} {18,S} {19,S} +9 *3 C u0 p0 c0 {4,S} {5,S} {8,S} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +C9H11-5 +multiplicity 2 +1 *6 C u0 p0 c0 {2,D} {3,S} {11,S} +2 *5 C u0 p0 c0 {1,D} {4,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {5,D} {12,S} +4 *2 C u1 p0 c0 {2,S} {9,S} {13,S} +5 *1 C u0 p0 c0 {3,D} {6,S} {9,S} +6 C u0 p0 c0 {5,S} {7,S} {14,S} {15,S} +7 C u0 p0 c0 {6,S} {8,S} {16,S} {17,S} +8 C u0 p0 c0 {7,S} {9,S} {18,S} {19,S} +9 *3 C u0 p0 c0 {4,S} {5,S} {8,S} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +C9H11-6 +multiplicity 2 +1 *1 C u1 p0 c0 {2,D} {7,S} +2 *4 C u0 p0 c0 {1,D} {3,S} {10,S} +3 *6 C u0 p0 c0 {2,S} {4,D} {12,S} +4 *5 C u0 p0 c0 {3,D} {5,S} {11,S} +5 *2 C u0 p0 c0 {4,S} {6,D} {13,S} +6 *3 C u0 p0 c0 {5,D} {8,S} {14,S} +7 C u0 p0 c0 {1,S} {9,S} {15,S} {16,S} +8 C u0 p0 c0 {6,S} {9,S} {17,S} {18,S} +9 C u0 p0 c0 {7,S} {8,S} {19,S} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} + diff --git a/input/kinetics/families/Intra_R_Add_Endocyclic/training/reactions.py b/input/kinetics/families/Intra_R_Add_Endocyclic/training/reactions.py index 90a8ba6380..b141f4ebff 100755 --- a/input/kinetics/families/Intra_R_Add_Endocyclic/training/reactions.py +++ b/input/kinetics/families/Intra_R_Add_Endocyclic/training/reactions.py @@ -1566,3 +1566,302 @@ """, ) +entry( + index = 65, + label = "C9H9 <=> C9H9-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2.63e+12, 's^-1'), n=-0.455, Ea=(30.695, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. M. Mebel', 'Y. Georgievskii', 'A. W. Jasper', 'S. J. Klippenstein'], + title = u'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', + journal = 'Faraday Discussions', + volume = '195(0)', + pages = '637-670', + year = '2016', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP +""", +) + +entry( + index = 66, + label = "C9H9-3 <=> C9H9-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.999e+07, 's^-1'), n=0.942, Ea=(10.168, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. M. Mebel', 'Y. Georgievskii', 'A. W. Jasper', 'S. J. Klippenstein'], + title = u'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', + journal = 'Faraday Discussions', + volume = '195(0)', + pages = '637-670', + year = '2016', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP +""", +) + +entry( + index = 67, + label = "C9H9-5 <=> C9H9-6", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.258e+10, 's^-1'), n=0.51, Ea=(12.883, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. M. Mebel', 'Y. Georgievskii', 'A. W. Jasper', 'S. J. Klippenstein'], + title = u'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', + journal = 'Faraday Discussions', + volume = '195(0)', + pages = '637-670', + year = '2016', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP +""", +) + +entry( + index = 68, + label = "C9H9-7 <=> C9H9-8", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.315e+10, 's^-1'), n=0.447, Ea=(22.628, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. M. Mebel', 'Y. Georgievskii', 'A. W. Jasper', 'S. J. Klippenstein'], + title = u'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', + journal = 'Faraday Discussions', + volume = '195(0)', + pages = '637-670', + year = '2016', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP +""", +) + +entry( + index = 69, + label = "C10H9-21 <=> C10H9-22", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.09e+08, 's^-1'), n=0.695, Ea=(6.499, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. M. Mebel', 'A. Landera', 'R. I. Kaiser'], + title = u'Formation Mechanisms of Naphthalene and Indene: From the Interstellar Medium to Combustion Flames', + journal = 'Journal of Physical Chemistry A', + volume = '121(5)', + pages = '901-926', + year = '2017', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP +""", +) + +entry( + index = 70, + label = "C10H9-23 <=> C10H9-24", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.983e+12, 's^-1'), n=-0.321, Ea=(5.655, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. M. Mebel', 'A. Landera', 'R. I. Kaiser'], + title = u'Formation Mechanisms of Naphthalene and Indene: From the Interstellar Medium to Combustion Flames', + journal = 'Journal of Physical Chemistry A', + volume = '121(5)', + pages = '901-926', + year = '2017', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP +""", +) + +entry( + index = 71, + label = "C10H9-25 <=> C10H9-26", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.323e+10, 's^-1'), n=0.901, Ea=(33.428, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. M. Mebel', 'A. Landera', 'R. I. Kaiser'], + title = u'Formation Mechanisms of Naphthalene and Indene: From the Interstellar Medium to Combustion Flames', + journal = 'Journal of Physical Chemistry A', + volume = '121(5)', + pages = '901-926', + year = '2017', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP +""", +) + +entry( + index = 72, + label = "C10H9-27 <=> C10H9-28", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.899e+10, 's^-1'), n=0.97, Ea=(33.321, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. M. Mebel', 'A. Landera', 'R. I. Kaiser'], + title = u'Formation Mechanisms of Naphthalene and Indene: From the Interstellar Medium to Combustion Flames', + journal = 'Journal of Physical Chemistry A', + volume = '121(5)', + pages = '901-926', + year = '2017', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP +""", +) + +entry( + index = 73, + label = "C10H9-29 <=> C10H9-30", + degeneracy = 2.0, + kinetics = Arrhenius(A=(6.258e+10, 's^-1'), n=0.21, Ea=(7.415, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. M. Mebel', 'A. Landera', 'R. I. Kaiser'], + title = u'Formation Mechanisms of Naphthalene and Indene: From the Interstellar Medium to Combustion Flames', + journal = 'Journal of Physical Chemistry A', + volume = '121(5)', + pages = '901-926', + year = '2017', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP +""", +) + +entry( + index = 74, + label = "C6H9-7 <=> C6H9-8", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.041e+08, 's^-1'), n=0.7, Ea=(20.246, 'kcal/mol'), T0=(1, 'K')), + rank = 2, + reference = Article( + authors = ['Z. J. Buras', 'E. E. Dames', 'S. S. Merchant', 'G. Liu', 'R. M. I. Elsamra', 'W. H. Green'], + title = u'Kinetics and Products of Vinyl + 1,3-Butadiene, a Potential Route to Benzene', + journal = 'Journal of Physical Chemistry A', + volume = '119(28)', + pages = '7325-7338', + year = '2015', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at CCSD(T)-F12a/cc-pVTZ-F12//M08SO/MG3S level of theory +From kinetics library: 2015_Buras_C2H3_C4H6_highP +""", +) + +entry( + index = 75, + label = "C9H11 <=> C9H11-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.162e+09, 's^-1'), n=0.771, Ea=(31.613, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['Z. J. Buras', 'T.-C. Chu', 'A. Jamal', 'N. W. Yee', 'J. E. Middaugh', 'W. H. Green'], + title = u'Phenyl radical + propene: a prototypical reaction surface for aromatic-catalyzed 1,2-hydrogen-migration and subsequent resonance-stabilized radical formation', + journal = 'Physical Chemistry Chemical Physics', + volume = '20', + pages = '13191-13214 ', + year = '2018', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP +""", +) + +entry( + index = 76, + label = "C9H11-3 <=> C9H11-4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.066e+08, 's^-1'), n=0.949, Ea=(16.873, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['Z. J. Buras', 'T.-C. Chu', 'A. Jamal', 'N. W. Yee', 'J. E. Middaugh', 'W. H. Green'], + title = u'Phenyl radical + propene: a prototypical reaction surface for aromatic-catalyzed 1,2-hydrogen-migration and subsequent resonance-stabilized radical formation', + journal = 'Physical Chemistry Chemical Physics', + volume = '20', + pages = '13191-13214 ', + year = '2018', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP +""", +) + +entry( + index = 77, + label = "C9H11-5 <=> C9H11-6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.255e+12, 's^-1'), n=0.347, Ea=(57.413, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['Z. J. Buras', 'T.-C. Chu', 'A. Jamal', 'N. W. Yee', 'J. E. Middaugh', 'W. H. Green'], + title = u'Phenyl radical + propene: a prototypical reaction surface for aromatic-catalyzed 1,2-hydrogen-migration and subsequent resonance-stabilized radical formation', + journal = 'Physical Chemistry Chemical Physics', + volume = '20', + pages = '13191-13214 ', + year = '2018', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP +""", +) + diff --git a/input/kinetics/families/Intra_R_Add_Exocyclic/training/dictionary.txt b/input/kinetics/families/Intra_R_Add_Exocyclic/training/dictionary.txt index 48e03e8201..94b4097576 100644 --- a/input/kinetics/families/Intra_R_Add_Exocyclic/training/dictionary.txt +++ b/input/kinetics/families/Intra_R_Add_Exocyclic/training/dictionary.txt @@ -346,3 +346,647 @@ multiplicity 2 16 H u0 p0 c0 {7,S} 17 H u0 p0 c0 {4,S} +C9H9 +multiplicity 2 +1 *1 C u1 p0 c0 {2,D} {9,S} +2 *4 C u0 p0 c0 {1,D} {8,S} {10,S} +3 C u0 p0 c0 {4,B} {6,B} {12,S} +4 C u0 p0 c0 {3,B} {5,B} {13,S} +5 C u0 p0 c0 {4,B} {7,B} {15,S} +6 *3 C u0 p0 c0 {3,B} {8,B} {11,S} +7 C u0 p0 c0 {5,B} {8,B} {14,S} +8 *2 C u0 p0 c0 {2,S} {6,B} {7,B} +9 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} + +C9H9-2 +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {11,S} +2 C u0 p0 c0 {1,D} {4,S} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {12,S} +4 *3 C u1 p0 c0 {2,S} {9,S} {13,S} +5 C u0 p0 c0 {3,D} {9,S} {14,S} +6 *4 C u0 p0 c0 {7,D} {9,S} {15,S} +7 *1 C u0 p0 c0 {6,D} {8,S} {9,S} +8 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} +9 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} + +C9H9-3 +multiplicity 2 +1 *1 C u1 p0 c0 {7,D} {10,S} +2 C u0 p0 c0 {3,B} {5,B} {12,S} +3 C u0 p0 c0 {2,B} {4,B} {13,S} +4 C u0 p0 c0 {3,B} {6,B} {15,S} +5 *3 C u0 p0 c0 {2,B} {8,B} {11,S} +6 C u0 p0 c0 {4,B} {8,B} {14,S} +7 *4 C u0 p0 c0 {1,D} {8,S} {9,S} +8 *2 C u0 p0 c0 {5,B} {6,B} {7,S} +9 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} + +C9H9-4 +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {11,S} +2 C u0 p0 c0 {1,D} {4,S} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {12,S} +4 *3 C u1 p0 c0 {2,S} {9,S} {13,S} +5 C u0 p0 c0 {3,D} {9,S} {14,S} +6 *1 C u0 p0 c0 {7,D} {9,S} {15,S} +7 *4 C u0 p0 c0 {6,D} {8,S} {9,S} +8 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} +9 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} + +C9H9-5 +multiplicity 2 +1 *1 C u1 p0 c0 {8,S} {12,S} {13,S} +2 C u0 p0 c0 {8,D} {10,S} {11,S} +3 C u0 p0 c0 {4,B} {6,B} {15,S} +4 C u0 p0 c0 {3,B} {5,B} {16,S} +5 C u0 p0 c0 {4,B} {7,B} {17,S} +6 *3 C u0 p0 c0 {3,B} {9,B} {14,S} +7 C u0 p0 c0 {5,B} {9,B} {18,S} +8 *4 C u0 p0 c0 {1,S} {2,D} {9,S} +9 *2 C u0 p0 c0 {6,B} {7,B} {8,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} + +C9H9-6 +multiplicity 2 +1 C u0 p0 c0 {7,D} {10,S} {11,S} +2 C u0 p0 c0 {3,D} {4,S} {13,S} +3 C u0 p0 c0 {2,D} {5,S} {12,S} +4 C u0 p0 c0 {2,S} {6,D} {14,S} +5 *3 C u1 p0 c0 {3,S} {9,S} {15,S} +6 C u0 p0 c0 {4,D} {9,S} {16,S} +7 *4 C u0 p0 c0 {1,D} {8,S} {9,S} +8 *1 C u0 p0 c0 {7,S} {9,S} {17,S} {18,S} +9 *2 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} + +C9H9-7 +multiplicity 2 +1 *1 C u1 p0 c0 {2,D} {9,S} +2 C u0 p0 c0 {1,D} {10,S} {11,S} +3 C u0 p0 c0 {5,B} {6,B} {14,S} +4 C u0 p0 c0 {5,B} {7,B} {15,S} +5 C u0 p0 c0 {3,B} {4,B} {16,S} +6 *3 C u0 p0 c0 {3,B} {8,B} {12,S} +7 C u0 p0 c0 {4,B} {8,B} {13,S} +8 *2 C u0 p0 c0 {6,B} {7,B} {9,S} +9 *4 C u0 p0 c0 {1,S} {8,S} {17,S} {18,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} + +C9H9-8 +multiplicity 2 +1 C u0 p0 c0 {7,D} {10,S} {11,S} +2 C u0 p0 c0 {3,D} {4,S} {14,S} +3 C u0 p0 c0 {2,D} {5,S} {12,S} +4 C u0 p0 c0 {2,S} {6,D} {13,S} +5 *3 C u1 p0 c0 {3,S} {9,S} {15,S} +6 C u0 p0 c0 {4,D} {9,S} {16,S} +7 *1 C u0 p0 c0 {1,D} {8,S} {9,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {17,S} {18,S} +9 *2 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} + +C9H9-9 +multiplicity 2 +1 *1 C u1 p0 c0 {3,B} {8,B} +2 *3 C u0 p0 c0 {7,D} {10,S} {11,S} +3 C u0 p0 c0 {1,B} {4,B} {12,S} +4 C u0 p0 c0 {3,B} {5,B} {13,S} +5 C u0 p0 c0 {4,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {8,B} {15,S} +7 *2 C u0 p0 c0 {2,D} {9,S} {16,S} +8 *4 C u0 p0 c0 {1,B} {6,B} {9,S} +9 *5 C u0 p0 c0 {7,S} {8,S} {17,S} {18,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} + +C9H9-10 +multiplicity 2 +1 *3 C u1 p0 c0 {9,S} {10,S} {11,S} +2 C u0 p0 c0 {3,B} {4,B} {13,S} +3 C u0 p0 c0 {2,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {6,B} {14,S} +5 C u0 p0 c0 {3,B} {7,B} {15,S} +6 *4 C u0 p0 c0 {4,B} {7,B} {8,S} +7 *1 C u0 p0 c0 {5,B} {6,B} {9,S} +8 *5 C u0 p0 c0 {6,S} {9,S} {16,S} {17,S} +9 *2 C u0 p0 c0 {1,S} {7,S} {8,S} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} + +C9H9-11 +multiplicity 2 +1 *3 C u0 p0 c0 {5,D} {12,S} {13,S} +2 *1 C u1 p0 c0 {8,S} {10,S} {11,S} +3 C u0 p0 c0 {4,B} {6,B} {15,S} +4 C u0 p0 c0 {3,B} {7,B} {16,S} +5 *2 C u0 p0 c0 {1,D} {9,S} {18,S} +6 C u0 p0 c0 {3,B} {9,B} {14,S} +7 C u0 p0 c0 {4,B} {8,B} {17,S} +8 *4 C u0 p0 c0 {2,S} {7,B} {9,B} +9 *5 C u0 p0 c0 {5,S} {6,B} {8,B} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {5,S} + +C9H9-12 +multiplicity 2 +1 *3 C u1 p0 c0 {9,S} {10,S} {11,S} +2 C u0 p0 c0 {3,B} {4,B} {13,S} +3 C u0 p0 c0 {2,B} {5,B} {14,S} +4 C u0 p0 c0 {2,B} {7,B} {12,S} +5 C u0 p0 c0 {3,B} {6,B} {15,S} +6 *4 C u0 p0 c0 {5,B} {7,B} {8,S} +7 *5 C u0 p0 c0 {4,B} {6,B} {9,S} +8 *1 C u0 p0 c0 {6,S} {9,S} {16,S} {17,S} +9 *2 C u0 p0 c0 {1,S} {7,S} {8,S} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} + +C10H9-5 +multiplicity 2 +1 *1 C u1 p0 c0 {9,D} {11,S} +2 *3 C u0 p0 c0 {3,D} {12,S} {13,S} +3 *2 C u0 p0 c0 {2,D} {9,S} {19,S} +4 C u0 p0 c0 {5,B} {7,B} {15,S} +5 C u0 p0 c0 {4,B} {6,B} {16,S} +6 C u0 p0 c0 {5,B} {8,B} {17,S} +7 C u0 p0 c0 {4,B} {10,B} {14,S} +8 C u0 p0 c0 {6,B} {10,B} {18,S} +9 *4 C u0 p0 c0 {1,D} {3,S} {10,S} +10 C u0 p0 c0 {7,B} {8,B} {9,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {3,S} + +C10H9-6 +multiplicity 2 +1 *3 C u1 p0 c0 {10,S} {11,S} {12,S} +2 C u0 p0 c0 {3,B} {5,B} {14,S} +3 C u0 p0 c0 {2,B} {4,B} {15,S} +4 C u0 p0 c0 {3,B} {6,B} {16,S} +5 C u0 p0 c0 {2,B} {8,B} {13,S} +6 C u0 p0 c0 {4,B} {8,B} {17,S} +7 *1 C u0 p0 c0 {9,D} {10,S} {18,S} +8 C u0 p0 c0 {5,B} {6,B} {9,S} +9 *4 C u0 p0 c0 {7,D} {8,S} {10,S} +10 *2 C u0 p0 c0 {1,S} {7,S} {9,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {10,S} + +C10H9-7 +multiplicity 2 +1 *1 C u1 p0 c0 {9,D} {11,S} +2 C u0 p0 c0 {3,D} {12,S} {13,S} +3 C u0 p0 c0 {2,D} {9,S} {19,S} +4 C u0 p0 c0 {5,B} {7,B} {15,S} +5 C u0 p0 c0 {4,B} {6,B} {16,S} +6 C u0 p0 c0 {5,B} {8,B} {17,S} +7 *3 C u0 p0 c0 {4,B} {10,B} {14,S} +8 C u0 p0 c0 {6,B} {10,B} {18,S} +9 *4 C u0 p0 c0 {1,D} {3,S} {10,S} +10 *2 C u0 p0 c0 {7,B} {8,B} {9,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {3,S} + +C10H9-8 +multiplicity 2 +1 C u0 p0 c0 {5,D} {11,S} {12,S} +2 C u0 p0 c0 {3,D} {4,S} {14,S} +3 C u0 p0 c0 {2,D} {6,S} {13,S} +4 C u0 p0 c0 {2,S} {7,D} {15,S} +5 C u0 p0 c0 {1,D} {9,S} {16,S} +6 *3 C u1 p0 c0 {3,S} {10,S} {17,S} +7 C u0 p0 c0 {4,D} {10,S} {18,S} +8 *1 C u0 p0 c0 {9,D} {10,S} {19,S} +9 *4 C u0 p0 c0 {5,S} {8,D} {10,S} +10 *2 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} + +C10H9-9 +multiplicity 2 +1 *1 C u1 p0 c0 {3,S} {4,D} +2 C u0 p0 c0 {3,D} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {2,D} {14,S} +4 *4 C u0 p0 c0 {1,D} {10,S} {13,S} +5 C u0 p0 c0 {6,B} {8,B} {16,S} +6 C u0 p0 c0 {5,B} {7,B} {17,S} +7 C u0 p0 c0 {6,B} {9,B} {18,S} +8 *3 C u0 p0 c0 {5,B} {10,B} {15,S} +9 C u0 p0 c0 {7,B} {10,B} {19,S} +10 *2 C u0 p0 c0 {4,S} {8,B} {9,B} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {9,S} + +C10H9-10 +multiplicity 2 +1 C u0 p0 c0 {5,D} {11,S} {12,S} +2 C u0 p0 c0 {3,D} {4,S} {14,S} +3 C u0 p0 c0 {2,D} {6,S} {13,S} +4 C u0 p0 c0 {2,S} {7,D} {15,S} +5 C u0 p0 c0 {1,D} {9,S} {16,S} +6 *3 C u1 p0 c0 {3,S} {10,S} {17,S} +7 C u0 p0 c0 {4,D} {10,S} {18,S} +8 *4 C u0 p0 c0 {9,D} {10,S} {19,S} +9 *1 C u0 p0 c0 {5,S} {8,D} {10,S} +10 *2 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} + +C10H9-11 +multiplicity 2 +1 *1 C u1 p0 c0 {3,D} {10,S} +2 *3 C u0 p0 c0 {4,D} {11,S} {12,S} +3 *4 C u0 p0 c0 {1,D} {4,S} {13,S} +4 *2 C u0 p0 c0 {2,D} {3,S} {19,S} +5 C u0 p0 c0 {6,B} {8,B} {15,S} +6 C u0 p0 c0 {5,B} {7,B} {16,S} +7 C u0 p0 c0 {6,B} {9,B} {17,S} +8 C u0 p0 c0 {5,B} {10,B} {14,S} +9 C u0 p0 c0 {7,B} {10,B} {18,S} +10 C u0 p0 c0 {1,S} {8,B} {9,B} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {4,S} + +C10H9-12 +multiplicity 2 +1 *3 C u1 p0 c0 {10,S} {11,S} {12,S} +2 C u0 p0 c0 {3,B} {5,B} {14,S} +3 C u0 p0 c0 {2,B} {4,B} {15,S} +4 C u0 p0 c0 {3,B} {6,B} {16,S} +5 C u0 p0 c0 {2,B} {8,B} {13,S} +6 C u0 p0 c0 {4,B} {8,B} {17,S} +7 *4 C u0 p0 c0 {9,D} {10,S} {18,S} +8 C u0 p0 c0 {5,B} {6,B} {9,S} +9 *1 C u0 p0 c0 {7,D} {8,S} {10,S} +10 *2 C u0 p0 c0 {1,S} {7,S} {9,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {10,S} + +C10H9-13 +multiplicity 2 +1 *3 C u0 p0 c0 {2,T} {11,S} +2 *2 C u0 p0 c0 {1,T} {10,S} +3 *1 C u1 p0 c0 {10,S} {12,S} {13,S} +4 C u0 p0 c0 {5,B} {7,B} {15,S} +5 C u0 p0 c0 {4,B} {6,B} {16,S} +6 C u0 p0 c0 {5,B} {8,B} {17,S} +7 C u0 p0 c0 {4,B} {9,B} {14,S} +8 C u0 p0 c0 {6,B} {9,B} {18,S} +9 C u0 p0 c0 {7,B} {8,B} {10,S} +10 *4 C u0 p0 c0 {2,S} {3,S} {9,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {10,S} + +C10H9-14 +multiplicity 2 +1 *3 C u1 p0 c0 {7,D} {11,S} +2 C u0 p0 c0 {3,B} {5,B} {13,S} +3 C u0 p0 c0 {2,B} {4,B} {14,S} +4 C u0 p0 c0 {3,B} {6,B} {15,S} +5 C u0 p0 c0 {2,B} {8,B} {12,S} +6 C u0 p0 c0 {4,B} {8,B} {16,S} +7 *2 C u0 p0 c0 {1,D} {9,S} {10,S} +8 C u0 p0 c0 {5,B} {6,B} {10,S} +9 *1 C u0 p0 c0 {7,S} {10,S} {17,S} {18,S} +10 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} + +C10H9-15 +multiplicity 2 +1 *3 C u0 p0 c0 {2,T} {11,S} +2 *2 C u0 p0 c0 {1,T} {10,S} +3 C u0 p0 c0 {4,B} {6,B} {13,S} +4 C u0 p0 c0 {3,B} {5,B} {14,S} +5 C u0 p0 c0 {4,B} {7,B} {15,S} +6 C u0 p0 c0 {3,B} {9,B} {12,S} +7 C u0 p0 c0 {5,B} {9,B} {16,S} +8 *1 C u1 p0 c0 {9,S} {10,S} {17,S} +9 C u0 p0 c0 {6,B} {7,B} {8,S} +10 *4 C u0 p0 c0 {2,S} {8,S} {18,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} + +C10H9-16 +multiplicity 2 +1 *3 C u1 p0 c0 {7,D} {11,S} +2 C u0 p0 c0 {3,B} {5,B} {13,S} +3 C u0 p0 c0 {2,B} {4,B} {14,S} +4 C u0 p0 c0 {3,B} {6,B} {15,S} +5 C u0 p0 c0 {2,B} {8,B} {12,S} +6 C u0 p0 c0 {4,B} {8,B} {16,S} +7 *2 C u0 p0 c0 {1,D} {9,S} {10,S} +8 C u0 p0 c0 {5,B} {6,B} {10,S} +9 *4 C u0 p0 c0 {7,S} {10,S} {17,S} {18,S} +10 *1 C u0 p0 c0 {7,S} {8,S} {9,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} + +C6H9 +multiplicity 2 +1 *1 C u1 p0 c0 {3,S} {9,S} {10,S} +2 *3 C u0 p0 c0 {4,D} {7,S} {8,S} +3 *4 C u0 p0 c0 {1,S} {5,D} {11,S} +4 *2 C u0 p0 c0 {2,D} {6,S} {12,S} +5 *6 C u0 p0 c0 {3,D} {6,S} {13,S} +6 *5 C u0 p0 c0 {4,S} {5,S} {14,S} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +C6H9-2 +multiplicity 2 +1 *3 C u1 p0 c0 {6,S} {7,S} {8,S} +2 *6 C u0 p0 c0 {3,D} {4,S} {9,S} +3 *4 C u0 p0 c0 {2,D} {5,S} {10,S} +4 *5 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +5 *1 C u0 p0 c0 {3,S} {6,S} {13,S} {14,S} +6 *2 C u0 p0 c0 {1,S} {4,S} {5,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} + +C9H11 +multiplicity 2 +1 C u0 p0 c0 {2,B} {4,B} {11,S} +2 C u0 p0 c0 {1,B} {3,B} {12,S} +3 C u0 p0 c0 {2,B} {5,B} {13,S} +4 *3 C u0 p0 c0 {1,B} {7,B} {10,S} +5 C u0 p0 c0 {3,B} {7,B} {14,S} +6 *1 C u1 p0 c0 {8,S} {9,S} {15,S} +7 *2 C u0 p0 c0 {4,B} {5,B} {9,S} +8 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +9 *4 C u0 p0 c0 {6,S} {7,S} {19,S} {20,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} + +C9H11-2 +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {11,S} +2 C u0 p0 c0 {1,D} {4,S} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {12,S} +4 *3 C u1 p0 c0 {2,S} {9,S} {13,S} +5 C u0 p0 c0 {3,D} {9,S} {14,S} +6 C u0 p0 c0 {8,S} {15,S} {16,S} {17,S} +7 *4 C u0 p0 c0 {8,S} {9,S} {18,S} {19,S} +8 *1 C u0 p0 c0 {6,S} {7,S} {9,S} {20,S} +9 *2 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} + +C9H11-3 +multiplicity 2 +1 *1 C u1 p0 c0 {9,S} {10,S} {11,S} +2 C u0 p0 c0 {3,B} {5,B} {13,S} +3 C u0 p0 c0 {2,B} {4,B} {14,S} +4 C u0 p0 c0 {3,B} {6,B} {15,S} +5 *3 C u0 p0 c0 {2,B} {7,B} {12,S} +6 C u0 p0 c0 {4,B} {7,B} {16,S} +7 *2 C u0 p0 c0 {5,B} {6,B} {9,S} +8 C u0 p0 c0 {9,S} {17,S} {18,S} {19,S} +9 *4 C u0 p0 c0 {1,S} {7,S} {8,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +C9H11-4 +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {11,S} +2 C u0 p0 c0 {1,D} {4,S} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {12,S} +4 *3 C u1 p0 c0 {2,S} {9,S} {13,S} +5 C u0 p0 c0 {3,D} {9,S} {14,S} +6 C u0 p0 c0 {8,S} {15,S} {16,S} {17,S} +7 *1 C u0 p0 c0 {8,S} {9,S} {18,S} {19,S} +8 *4 C u0 p0 c0 {6,S} {7,S} {9,S} {20,S} +9 *2 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} + diff --git a/input/kinetics/families/Intra_R_Add_Exocyclic/training/reactions.py b/input/kinetics/families/Intra_R_Add_Exocyclic/training/reactions.py index 9aa73e1bcf..67f8a5b17f 100644 --- a/input/kinetics/families/Intra_R_Add_Exocyclic/training/reactions.py +++ b/input/kinetics/families/Intra_R_Add_Exocyclic/training/reactions.py @@ -131,3 +131,348 @@ """, ) +entry( + index = 9, + label = "C9H9 <=> C9H9-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.66e+11, 's^-1'), n=0.412, Ea=(27.805, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. M. Mebel', 'Y. Georgievskii', 'A. W. Jasper', 'S. J. Klippenstein'], + title = u'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', + journal = 'Faraday Discussions', + volume = '195(0)', + pages = '637-670', + year = '2016', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP +""", +) + +entry( + index = 10, + label = "C9H9-3 <=> C9H9-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.454e+11, 's^-1'), n=0.447, Ea=(24.536, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. M. Mebel', 'Y. Georgievskii', 'A. W. Jasper', 'S. J. Klippenstein'], + title = u'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', + journal = 'Faraday Discussions', + volume = '195(0)', + pages = '637-670', + year = '2016', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP +""", +) + +entry( + index = 11, + label = "C9H9-5 <=> C9H9-6", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.185e+11, 's^-1'), n=0.586, Ea=(37.614, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. M. Mebel', 'Y. Georgievskii', 'A. W. Jasper', 'S. J. Klippenstein'], + title = u'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', + journal = 'Faraday Discussions', + volume = '195(0)', + pages = '637-670', + year = '2016', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP +""", +) + +entry( + index = 12, + label = "C9H9-7 <=> C9H9-8", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.241e+10, 's^-1'), n=0.754, Ea=(22.335, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. M. Mebel', 'Y. Georgievskii', 'A. W. Jasper', 'S. J. Klippenstein'], + title = u'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', + journal = 'Faraday Discussions', + volume = '195(0)', + pages = '637-670', + year = '2016', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP +""", +) + +entry( + index = 13, + label = "C9H9-9 <=> C9H9-10", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.932e+07, 's^-1'), n=1.035, Ea=(14.54, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. M. Mebel', 'Y. Georgievskii', 'A. W. Jasper', 'S. J. Klippenstein'], + title = u'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', + journal = 'Faraday Discussions', + volume = '195(0)', + pages = '637-670', + year = '2016', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP +""", +) + +entry( + index = 14, + label = "C9H9-11 <=> C9H9-12", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.713e+10, 's^-1'), n=0.481, Ea=(30.309, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. M. Mebel', 'Y. Georgievskii', 'A. W. Jasper', 'S. J. Klippenstein'], + title = u'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', + journal = 'Faraday Discussions', + volume = '195(0)', + pages = '637-670', + year = '2016', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP +""", +) + +entry( + index = 15, + label = "C10H9-5 <=> C10H9-6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.54e+10, 's^-1'), n=0.69, Ea=(20.376, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. M. Mebel', 'A. Landera', 'R. I. Kaiser'], + title = u'Formation Mechanisms of Naphthalene and Indene: From the Interstellar Medium to Combustion Flames', + journal = 'Journal of Physical Chemistry A', + volume = '121(5)', + pages = '901-926', + year = '2017', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP +""", +) + +entry( + index = 16, + label = "C10H9-7 <=> C10H9-8", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.423e+09, 's^-1'), n=0.834, Ea=(24.235, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. M. Mebel', 'A. Landera', 'R. I. Kaiser'], + title = u'Formation Mechanisms of Naphthalene and Indene: From the Interstellar Medium to Combustion Flames', + journal = 'Journal of Physical Chemistry A', + volume = '121(5)', + pages = '901-926', + year = '2017', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP +""", +) + +entry( + index = 17, + label = "C10H9-9 <=> C10H9-10", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.233e+11, 's^-1'), n=0.39, Ea=(35.846, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. M. Mebel', 'A. Landera', 'R. I. Kaiser'], + title = u'Formation Mechanisms of Naphthalene and Indene: From the Interstellar Medium to Combustion Flames', + journal = 'Journal of Physical Chemistry A', + volume = '121(5)', + pages = '901-926', + year = '2017', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP +""", +) + +entry( + index = 18, + label = "C10H9-11 <=> C10H9-12", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.126e+14, 's^-1'), n=-0.355, Ea=(28.539, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. M. Mebel', 'A. Landera', 'R. I. Kaiser'], + title = u'Formation Mechanisms of Naphthalene and Indene: From the Interstellar Medium to Combustion Flames', + journal = 'Journal of Physical Chemistry A', + volume = '121(5)', + pages = '901-926', + year = '2017', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP +""", +) + +entry( + index = 19, + label = "C10H9-13 <=> C10H9-14", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.881e+08, 's^-1'), n=1.062, Ea=(16.546, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. M. Mebel', 'A. Landera', 'R. I. Kaiser'], + title = u'Formation Mechanisms of Naphthalene and Indene: From the Interstellar Medium to Combustion Flames', + journal = 'Journal of Physical Chemistry A', + volume = '121(5)', + pages = '901-926', + year = '2017', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP +""", +) + +entry( + index = 20, + label = "C10H9-15 <=> C10H9-16", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.443e+10, 's^-1'), n=0.474, Ea=(23.82, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. M. Mebel', 'A. Landera', 'R. I. Kaiser'], + title = u'Formation Mechanisms of Naphthalene and Indene: From the Interstellar Medium to Combustion Flames', + journal = 'Journal of Physical Chemistry A', + volume = '121(5)', + pages = '901-926', + year = '2017', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP +""", +) + +entry( + index = 21, + label = "C6H9 <=> C6H9-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.249e+08, 's^-1'), n=0.846, Ea=(19.298, 'kcal/mol'), T0=(1, 'K')), + rank = 2, + reference = Article( + authors = ['Z. J. Buras', 'E. E. Dames', 'S. S. Merchant', 'G. Liu', 'R. M. I. Elsamra', 'W. H. Green'], + title = u'Kinetics and Products of Vinyl + 1,3-Butadiene, a Potential Route to Benzene', + journal = 'Journal of Physical Chemistry A', + volume = '119(28)', + pages = '7325-7338', + year = '2015', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at CCSD(T)-F12a/cc-pVTZ-F12//M08SO/MG3S level of theory +From kinetics library: 2015_Buras_C2H3_C4H6_highP +""", +) + +entry( + index = 22, + label = "C9H11 <=> C9H11-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.597e+08, 's^-1'), n=0.953, Ea=(15.885, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['Z. J. Buras', 'T.-C. Chu', 'A. Jamal', 'N. W. Yee', 'J. E. Middaugh', 'W. H. Green'], + title = u'Phenyl radical + propene: a prototypical reaction surface for aromatic-catalyzed 1,2-hydrogen-migration and subsequent resonance-stabilized radical formation', + journal = 'Physical Chemistry Chemical Physics', + volume = '20', + pages = '13191-13214 ', + year = '2018', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP +""", +) + +entry( + index = 23, + label = "C9H11-3 <=> C9H11-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.732e+09, 's^-1'), n=0.671, Ea=(15.317, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['Z. J. Buras', 'T.-C. Chu', 'A. Jamal', 'N. W. Yee', 'J. E. Middaugh', 'W. H. Green'], + title = u'Phenyl radical + propene: a prototypical reaction surface for aromatic-catalyzed 1,2-hydrogen-migration and subsequent resonance-stabilized radical formation', + journal = 'Physical Chemistry Chemical Physics', + volume = '20', + pages = '13191-13214 ', + year = '2018', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP +""", +) + From d7674000485a7794bc98c29b4b43e3eb9ac84237 Mon Sep 17 00:00:00 2001 From: Max Liu Date: Tue, 8 May 2018 16:14:30 -0400 Subject: [PATCH 086/203] Add more training reactions to Intra_R_Add_Endo/Exocyclic families Reactions from 2017_Mebel_C6H4C2H_C2H2_highP, 2017_Mebel_C6H4C2H_C2H2_highP, and previously un-added reactions from C3. --- .../training/dictionary.txt | 116 +++++++++++++++++ .../training/reactions.py | 120 ++++++++++++++++++ .../training/dictionary.txt | 40 ++++++ .../training/reactions.py | 24 ++++ 4 files changed, 300 insertions(+) diff --git a/input/kinetics/families/Intra_R_Add_Endocyclic/training/dictionary.txt b/input/kinetics/families/Intra_R_Add_Endocyclic/training/dictionary.txt index 777b9050d2..470726181d 100755 --- a/input/kinetics/families/Intra_R_Add_Endocyclic/training/dictionary.txt +++ b/input/kinetics/families/Intra_R_Add_Endocyclic/training/dictionary.txt @@ -3043,3 +3043,119 @@ multiplicity 2 19 H u0 p0 c0 {9,S} 20 H u0 p0 c0 {9,S} +C7H9-7 +multiplicity 2 +1 *3 C u0 p0 c0 {5,D} {14,S} {15,S} +2 *1 C u1 p0 c0 {6,S} {12,S} {13,S} +3 C u0 p0 c0 {7,D} {8,S} {9,S} +4 C u0 p0 c0 {6,D} {10,S} {11,S} +5 *2 C u0 p0 c0 {1,D} {7,S} {16,S} +6 *4 C u0 p0 c0 {2,S} {4,D} {7,S} +7 *5 C u0 p0 c0 {3,D} {5,S} {6,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {5,S} + +C7H9-8 +multiplicity 2 +1 C u0 p0 c0 {4,D} {8,S} {9,S} +2 C u0 p0 c0 {5,D} {10,S} {11,S} +3 *2 C u1 p0 c0 {4,S} {6,S} {12,S} +4 *5 C u0 p0 c0 {1,D} {3,S} {5,S} +5 *4 C u0 p0 c0 {2,D} {4,S} {7,S} +6 *3 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} +7 *1 C u0 p0 c0 {5,S} {6,S} {13,S} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +C7H9-9 +multiplicity 2 +1 *1 C u1 p0 c0 {4,D} {7,S} +2 *3 C u0 p0 c0 {5,D} {10,S} {11,S} +3 C u0 p0 c0 {6,D} {8,S} {9,S} +4 *4 C u0 p0 c0 {1,D} {6,S} {12,S} +5 *2 C u0 p0 c0 {2,D} {6,S} {13,S} +6 *5 C u0 p0 c0 {3,D} {4,S} {5,S} +7 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C7H9-10 +multiplicity 2 +1 C u0 p0 c0 {4,D} {8,S} {9,S} +2 *4 C u0 p0 c0 {4,S} {5,D} {10,S} +3 *2 C u1 p0 c0 {4,S} {7,S} {11,S} +4 *5 C u0 p0 c0 {1,D} {2,S} {3,S} +5 *1 C u0 p0 c0 {2,D} {6,S} {7,S} +6 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +7 *3 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C10H7-3 +multiplicity 2 +1 *3 C u0 p0 c0 {3,T} {11,S} +2 *1 C u1 p0 c0 {4,D} {12,S} +3 *2 C u0 p0 c0 {1,T} {9,S} +4 *4 C u0 p0 c0 {2,D} {10,S} {13,S} +5 C u0 p0 c0 {6,B} {7,B} {15,S} +6 C u0 p0 c0 {5,B} {8,B} {16,S} +7 C u0 p0 c0 {5,B} {9,B} {14,S} +8 C u0 p0 c0 {6,B} {10,B} {17,S} +9 *5 C u0 p0 c0 {3,S} {7,B} {10,B} +10 *6 C u0 p0 c0 {4,S} {8,B} {9,B} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} + +C10H7-4 +multiplicity 2 +1 *2 C u1 p0 c0 {2,D} {9,S} +2 *3 C u0 p0 c0 {1,D} {3,S} {11,S} +3 *1 C u0 p0 c0 {2,S} {8,D} {17,S} +4 C u0 p0 c0 {5,B} {6,B} {13,S} +5 C u0 p0 c0 {4,B} {7,B} {14,S} +6 C u0 p0 c0 {4,B} {9,B} {12,S} +7 C u0 p0 c0 {5,B} {10,B} {15,S} +8 *4 C u0 p0 c0 {3,D} {10,S} {16,S} +9 *5 C u0 p0 c0 {1,S} {6,B} {10,B} +10 *6 C u0 p0 c0 {7,B} {8,S} {9,B} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {3,S} + diff --git a/input/kinetics/families/Intra_R_Add_Endocyclic/training/reactions.py b/input/kinetics/families/Intra_R_Add_Endocyclic/training/reactions.py index b141f4ebff..1860623215 100755 --- a/input/kinetics/families/Intra_R_Add_Endocyclic/training/reactions.py +++ b/input/kinetics/families/Intra_R_Add_Endocyclic/training/reactions.py @@ -1865,3 +1865,123 @@ """, ) +entry( + index = 78, + label = "C7H9-7 <=> C7H9-8", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.21e+11, 's^-1'), n=0.34, Ea=(21.2, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], + title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = 'Energy & Fuels', + volume = '32(3)', + pages = '3920-3934', + year = '2018', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: C3 +Taken from entry: prod_13 <=> prod_14 +""", +) + +entry( + index = 79, + label = "C7H9-9 <=> C7H9-10", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.9e+10, 's^-1'), n=0.33, Ea=(6.8, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], + title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = 'Energy & Fuels', + volume = '32(3)', + pages = '3920-3934', + year = '2018', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: C3 +Taken from entry: prod_16 <=> prod_17 +""", +) + +entry( + index = 80, + label = "C10H7-3 <=> C10H7-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.926e+10, 's^-1'), n=0.198, Ea=(5.455, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. M. Mebel', 'Y. Georgievskii', 'A. W. Jasper', 'S. J. Klippenstein'], + title = u'Temperature- and pressure-dependent rate coefficients for the HACA pathways from benzene to naphthalene', + journal = 'Proceedings of the Combustion Institute', + volume = '36(1)', + pages = '919-926', + year = '2017', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H4C2H_C2H2_highP +Taken from entry: W1 <=> W2 +""", +) + +entry( + index = 81, + label = "C10H9-28 <=> C10H9-27", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.953e+11, 's^-1'), n=0.387, Ea=(32.996, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. M. Mebel', 'Y. Georgievskii', 'A. W. Jasper', 'S. J. Klippenstein'], + title = u'Temperature- and pressure-dependent rate coefficients for the HACA pathways from benzene to naphthalene', + journal = 'Proceedings of the Combustion Institute', + volume = '36(1)', + pages = '919-926', + year = '2017', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H4C2H_C2H2_highP +Taken from entry: W3 <=> W11 +""", +) + +entry( + index = 82, + label = "C10H9-29 <=> C10H9-30", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.076e+11, 's^-1'), n=0.228, Ea=(6.982, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. M. Mebel', 'Y. Georgievskii', 'A. W. Jasper', 'S. J. Klippenstein'], + title = u'Temperature- and pressure-dependent rate coefficients for the HACA pathways from benzene to naphthalene', + journal = 'Proceedings of the Combustion Institute', + volume = '36(1)', + pages = '919-926', + year = '2017', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H4C2H_C2H2_highP +Taken from entry: W3 <=> W4 +""", +) + diff --git a/input/kinetics/families/Intra_R_Add_Exocyclic/training/dictionary.txt b/input/kinetics/families/Intra_R_Add_Exocyclic/training/dictionary.txt index 94b4097576..dfc33ef05d 100644 --- a/input/kinetics/families/Intra_R_Add_Exocyclic/training/dictionary.txt +++ b/input/kinetics/families/Intra_R_Add_Exocyclic/training/dictionary.txt @@ -990,3 +990,43 @@ multiplicity 2 19 H u0 p0 c0 {7,S} 20 H u0 p0 c0 {8,S} +C10H7-3 +multiplicity 2 +1 *3 C u0 p0 c0 {3,T} {11,S} +2 *1 C u1 p0 c0 {4,D} {12,S} +3 *2 C u0 p0 c0 {1,T} {9,S} +4 *4 C u0 p0 c0 {2,D} {10,S} {13,S} +5 C u0 p0 c0 {6,B} {7,B} {15,S} +6 C u0 p0 c0 {5,B} {8,B} {16,S} +7 C u0 p0 c0 {5,B} {9,B} {14,S} +8 C u0 p0 c0 {6,B} {10,B} {17,S} +9 *5 C u0 p0 c0 {3,S} {7,B} {10,B} +10 *6 C u0 p0 c0 {4,S} {8,B} {9,B} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} + +C10H7-4 +multiplicity 2 +1 *3 C u1 p0 c0 {8,D} {11,S} +2 C u0 p0 c0 {3,B} {6,B} {13,S} +3 C u0 p0 c0 {2,B} {5,B} {14,S} +4 *1 C u0 p0 c0 {7,D} {8,S} {17,S} +5 C u0 p0 c0 {3,B} {9,B} {15,S} +6 C u0 p0 c0 {2,B} {10,B} {12,S} +7 *4 C u0 p0 c0 {4,D} {9,S} {16,S} +8 *2 C u0 p0 c0 {1,D} {4,S} {10,S} +9 *6 C u0 p0 c0 {5,B} {7,S} {10,B} +10 *5 C u0 p0 c0 {6,B} {8,S} {9,B} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {4,S} + diff --git a/input/kinetics/families/Intra_R_Add_Exocyclic/training/reactions.py b/input/kinetics/families/Intra_R_Add_Exocyclic/training/reactions.py index 67f8a5b17f..4095e7118e 100644 --- a/input/kinetics/families/Intra_R_Add_Exocyclic/training/reactions.py +++ b/input/kinetics/families/Intra_R_Add_Exocyclic/training/reactions.py @@ -476,3 +476,27 @@ """, ) +entry( + index = 24, + label = "C10H7-3 <=> C10H7-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.42e+11, 's^-1'), n=0.258, Ea=(3.797, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. M. Mebel', 'Y. Georgievskii', 'A. W. Jasper', 'S. J. Klippenstein'], + title = u'Temperature- and pressure-dependent rate coefficients for the HACA pathways from benzene to naphthalene', + journal = 'Proceedings of the Combustion Institute', + volume = '36(1)', + pages = '919-926', + year = '2017', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +From kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H4C2H_C2H2_highP +Taken from entry: W1 <=> W3_6 +""", +) + From b826421947ac06f64cbc962ed6bf081cb5f9e162 Mon Sep 17 00:00:00 2001 From: Te-Chun Chu Date: Tue, 8 May 2018 16:21:22 -0400 Subject: [PATCH 087/203] Adding training reactions to Intra_R_Add_Endocyclic and Intra_R_Add_Exocyclic From C10H11, Fulvene_H, naphthalene_H, and vinylCPD_H libraries Except for in vinylCPD_H: addD <=> product8, product4 <=> product16, product22 <=> product25, product 38 <=> product 39, product39 <=> product37 which are already in training reactions with same source. --- .../training/dictionary.txt | 2212 ++++++++++++++++- .../training/reactions.py | 1224 +++++++++ .../training/dictionary.txt | 86 + .../training/reactions.py | 96 + 4 files changed, 3571 insertions(+), 47 deletions(-) diff --git a/input/kinetics/families/Intra_R_Add_Endocyclic/training/dictionary.txt b/input/kinetics/families/Intra_R_Add_Endocyclic/training/dictionary.txt index 470726181d..981ded2905 100755 --- a/input/kinetics/families/Intra_R_Add_Endocyclic/training/dictionary.txt +++ b/input/kinetics/families/Intra_R_Add_Endocyclic/training/dictionary.txt @@ -3045,37 +3045,37 @@ multiplicity 2 C7H9-7 multiplicity 2 -1 *3 C u0 p0 c0 {5,D} {14,S} {15,S} -2 *1 C u1 p0 c0 {6,S} {12,S} {13,S} -3 C u0 p0 c0 {7,D} {8,S} {9,S} -4 C u0 p0 c0 {6,D} {10,S} {11,S} -5 *2 C u0 p0 c0 {1,D} {7,S} {16,S} -6 *4 C u0 p0 c0 {2,S} {4,D} {7,S} -7 *5 C u0 p0 c0 {3,D} {5,S} {6,S} +1 *5 C u0 p0 c0 {2,S} {3,S} {5,D} +2 *4 C u0 p0 c0 {1,S} {4,S} {6,D} +3 *2 C u0 p0 c0 {1,S} {7,D} {8,S} +4 *1 C u1 p0 c0 {2,S} {13,S} {14,S} +5 C u0 p0 c0 {1,D} {9,S} {10,S} +6 C u0 p0 c0 {2,D} {11,S} {12,S} +7 *3 C u0 p0 c0 {3,D} {15,S} {16,S} 8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {1,S} -16 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} C7H9-8 multiplicity 2 -1 C u0 p0 c0 {4,D} {8,S} {9,S} -2 C u0 p0 c0 {5,D} {10,S} {11,S} -3 *2 C u1 p0 c0 {4,S} {6,S} {12,S} -4 *5 C u0 p0 c0 {1,D} {3,S} {5,S} -5 *4 C u0 p0 c0 {2,D} {4,S} {7,S} -6 *3 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} -7 *1 C u0 p0 c0 {5,S} {6,S} {13,S} {14,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {6,D} +4 *5 C u0 p0 c0 {3,S} {5,S} {7,D} +5 *2 C u1 p0 c0 {2,S} {4,S} {12,S} +6 C u0 p0 c0 {3,D} {15,S} {16,S} +7 C u0 p0 c0 {4,D} {13,S} {14,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {7,S} 14 H u0 p0 c0 {7,S} 15 H u0 p0 c0 {6,S} @@ -3083,38 +3083,38 @@ multiplicity 2 C7H9-9 multiplicity 2 -1 *1 C u1 p0 c0 {4,D} {7,S} -2 *3 C u0 p0 c0 {5,D} {10,S} {11,S} -3 C u0 p0 c0 {6,D} {8,S} {9,S} -4 *4 C u0 p0 c0 {1,D} {6,S} {12,S} -5 *2 C u0 p0 c0 {2,D} {6,S} {13,S} -6 *5 C u0 p0 c0 {3,D} {4,S} {5,S} -7 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +2 *5 C u0 p0 c0 {3,S} {4,S} {5,D} +3 *2 C u0 p0 c0 {2,S} {6,D} {11,S} +4 *4 C u0 p0 c0 {2,S} {7,D} {12,S} +5 C u0 p0 c0 {2,D} {13,S} {14,S} +6 *3 C u0 p0 c0 {3,D} {15,S} {16,S} +7 *1 C u1 p0 c0 {1,S} {4,D} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} C7H9-10 multiplicity 2 -1 C u0 p0 c0 {4,D} {8,S} {9,S} -2 *4 C u0 p0 c0 {4,S} {5,D} {10,S} -3 *2 C u1 p0 c0 {4,S} {7,S} {11,S} -4 *5 C u0 p0 c0 {1,D} {2,S} {3,S} -5 *1 C u0 p0 c0 {2,D} {6,S} {7,S} -6 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} -7 *3 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} +1 *3 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {6,D} +4 *5 C u0 p0 c0 {5,S} {6,S} {7,D} +5 *2 C u1 p0 c0 {1,S} {4,S} {13,S} +6 *4 C u0 p0 c0 {3,D} {4,S} {14,S} +7 C u0 p0 c0 {4,D} {15,S} {16,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {7,S} @@ -3159,3 +3159,2121 @@ multiplicity 2 16 H u0 p0 c0 {8,S} 17 H u0 p0 c0 {3,S} +C6H7-7 +multiplicity 2 +1 *1 C u1 p0 c0 {6,S} {7,S} {8,S} +2 *5 C u0 p0 c0 {3,S} {4,D} {9,S} +3 *2 C u0 p0 c0 {2,S} {5,D} {10,S} +4 *6 C u0 p0 c0 {2,D} {6,S} {11,S} +5 *3 C u0 p0 c0 {3,D} {6,S} {12,S} +6 *4 C u0 p0 c0 {1,S} {4,S} {5,S} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} + +C6H7-8 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,D} {7,S} +2 *2 C u1 p0 c0 {1,S} {6,S} {9,S} +3 *6 C u0 p0 c0 {1,D} {5,S} {8,S} +4 *1 C u0 p0 c0 {5,S} {6,S} {10,S} {11,S} +5 *4 C u0 p0 c0 {3,S} {4,S} {6,S} {12,S} +6 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} + +C6H7-9 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,D} {7,S} +2 *2 C u1 p0 c0 {1,S} {6,S} {9,S} +3 *4 C u0 p0 c0 {1,D} {5,S} {8,S} +4 C u0 p0 c0 {5,S} {6,S} {10,S} {11,S} +5 *1 C u0 p0 c0 {3,S} {4,S} {6,S} {13,S} +6 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} + +C6H7-10 +multiplicity 2 +1 *5 C u0 p0 c0 {2,D} {3,S} {9,S} +2 *4 C u0 p0 c0 {1,D} {4,S} {7,S} +3 *2 C u0 p0 c0 {1,S} {5,D} {8,S} +4 *1 C u1 p0 c0 {2,S} {6,S} {11,S} +5 *3 C u0 p0 c0 {3,D} {6,S} {10,S} +6 C u0 p0 c0 {4,S} {5,S} {12,S} {13,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} + +C10H9-31 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,D} {15,S} +2 C u0 p0 c0 {1,S} {6,D} {16,S} +3 *5 C u0 p0 c0 {4,S} {7,D} {13,S} +4 *2 C u0 p0 c0 {3,S} {8,D} {14,S} +5 C u0 p0 c0 {1,D} {9,S} {11,S} +6 C u0 p0 c0 {2,D} {9,S} {12,S} +7 *6 C u0 p0 c0 {3,D} {10,S} {17,S} +8 *3 C u0 p0 c0 {4,D} {10,S} {18,S} +9 *1 C u1 p0 c0 {5,S} {6,S} {10,S} +10 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {19,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {10,S} + +C10H9-32 +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,D} {12,S} +2 C u0 p0 c0 {1,S} {7,D} {13,S} +3 *5 C u0 p0 c0 {4,S} {5,D} {11,S} +4 *2 C u1 p0 c0 {3,S} {9,S} {17,S} +5 *6 C u0 p0 c0 {3,D} {8,S} {14,S} +6 C u0 p0 c0 {1,D} {10,S} {15,S} +7 C u0 p0 c0 {2,D} {10,S} {16,S} +8 *4 C u0 p0 c0 {5,S} {9,S} {10,S} {18,S} +9 *3 C u0 p0 c0 {4,S} {8,S} {10,S} {19,S} +10 *1 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} + +C10H9-33 +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,D} {12,S} +2 C u0 p0 c0 {1,S} {7,D} {13,S} +3 *5 C u0 p0 c0 {4,S} {5,D} {11,S} +4 *2 C u1 p0 c0 {3,S} {9,S} {17,S} +5 *4 C u0 p0 c0 {3,D} {8,S} {16,S} +6 C u0 p0 c0 {1,D} {10,S} {14,S} +7 C u0 p0 c0 {2,D} {10,S} {15,S} +8 *1 C u0 p0 c0 {5,S} {9,S} {10,S} {18,S} +9 *3 C u0 p0 c0 {4,S} {8,S} {10,S} {19,S} +10 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} + +C10H9-34 +multiplicity 2 +1 *5 C u0 p0 c0 {2,D} {3,S} {13,S} +2 *4 C u0 p0 c0 {1,D} {6,S} {11,S} +3 *2 C u0 p0 c0 {1,S} {7,D} {12,S} +4 C u0 p0 c0 {5,S} {8,D} {14,S} +5 C u0 p0 c0 {4,S} {9,D} {15,S} +6 *1 C u1 p0 c0 {2,S} {10,S} {16,S} +7 *3 C u0 p0 c0 {3,D} {10,S} {17,S} +8 C u0 p0 c0 {4,D} {10,S} {18,S} +9 C u0 p0 c0 {5,D} {10,S} {19,S} +10 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} + +C10H9-35 +multiplicity 2 +1 C u0 p0 c0 {4,D} {5,S} {15,S} +2 *5 C u0 p0 c0 {3,S} {7,D} {11,S} +3 *2 C u0 p0 c0 {2,S} {8,D} {12,S} +4 C u0 p0 c0 {1,D} {6,S} {13,S} +5 C u0 p0 c0 {1,S} {9,D} {14,S} +6 *1 C u1 p0 c0 {4,S} {10,S} {18,S} +7 *6 C u0 p0 c0 {2,D} {10,S} {16,S} +8 *3 C u0 p0 c0 {3,D} {10,S} {17,S} +9 C u0 p0 c0 {5,D} {10,S} {19,S} +10 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {9,S} + +C10H9-36 +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,D} {12,S} +2 C u0 p0 c0 {1,S} {5,D} {13,S} +3 *5 C u0 p0 c0 {4,S} {6,D} {11,S} +4 *2 C u1 p0 c0 {3,S} {9,S} {16,S} +5 C u0 p0 c0 {2,D} {8,S} {17,S} +6 *6 C u0 p0 c0 {3,D} {10,S} {14,S} +7 C u0 p0 c0 {1,D} {10,S} {15,S} +8 *1 C u0 p0 c0 {5,S} {9,S} {10,S} {19,S} +9 *3 C u0 p0 c0 {4,S} {8,S} {10,S} {18,S} +10 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {8,S} + +C10H9-37 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,D} {13,S} +2 C u0 p0 c0 {1,S} {7,D} {12,S} +3 *5 C u0 p0 c0 {5,D} {6,S} {11,S} +4 C u0 p0 c0 {1,D} {8,S} {14,S} +5 *4 C u0 p0 c0 {3,D} {9,S} {16,S} +6 *2 C u1 p0 c0 {3,S} {10,S} {15,S} +7 C u0 p0 c0 {2,D} {10,S} {17,S} +8 C u0 p0 c0 {4,S} {9,S} {10,S} {18,S} +9 *1 C u0 p0 c0 {5,S} {8,S} {10,S} {19,S} +10 *3 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} + +C10H9-38 +multiplicity 2 +1 C u0 p0 c0 {3,S} {6,D} {12,S} +2 *5 C u0 p0 c0 {4,D} {5,S} {11,S} +3 C u0 p0 c0 {1,S} {8,D} {13,S} +4 *4 C u0 p0 c0 {2,D} {7,S} {15,S} +5 *2 C u0 p0 c0 {2,S} {9,D} {14,S} +6 C u0 p0 c0 {1,D} {9,S} {16,S} +7 *1 C u1 p0 c0 {4,S} {10,S} {18,S} +8 C u0 p0 c0 {3,D} {10,S} {17,S} +9 *3 C u0 p0 c0 {5,D} {6,S} {10,S} +10 C u0 p0 c0 {7,S} {8,S} {9,S} {19,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {10,S} + +C10H9-39 +multiplicity 2 +1 *1 C u1 p0 c0 {2,D} {11,S} +2 *4 C u0 p0 c0 {1,D} {3,S} {12,S} +3 *6 C u0 p0 c0 {2,S} {9,D} {19,S} +4 C u0 p0 c0 {5,D} {7,S} {16,S} +5 C u0 p0 c0 {4,D} {6,S} {18,S} +6 C u0 p0 c0 {5,S} {8,D} {17,S} +7 *3 C u0 p0 c0 {4,S} {10,D} {13,S} +8 C u0 p0 c0 {6,D} {10,S} {14,S} +9 *5 C u0 p0 c0 {3,D} {10,S} {15,S} +10 *2 C u0 p0 c0 {7,D} {8,S} {9,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {3,S} + +C10H11-3 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {5,D} {12,S} +2 *2 C u0 p0 c0 {1,S} {6,D} {13,S} +3 C u0 p0 c0 {4,D} {7,S} {11,S} +4 C u0 p0 c0 {3,D} {8,S} {17,S} +5 *7 C u0 p0 c0 {1,D} {9,S} {15,S} +6 *3 C u0 p0 c0 {2,D} {9,S} {16,S} +7 *1 C u1 p0 c0 {3,S} {10,S} {14,S} +8 C u0 p0 c0 {4,S} {10,S} {18,S} {19,S} +9 *6 C u0 p0 c0 {5,S} {6,S} {10,S} {20,S} +10 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {21,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-4 +multiplicity 2 +1 *5 C u0 p0 c0 {3,S} {4,D} {11,S} +2 C u0 p0 c0 {5,D} {6,S} {13,S} +3 *2 C u1 p0 c0 {1,S} {7,S} {15,S} +4 *7 C u0 p0 c0 {1,D} {8,S} {12,S} +5 C u0 p0 c0 {2,D} {9,S} {14,S} +6 C u0 p0 c0 {2,S} {10,S} {16,S} {17,S} +7 *3 C u0 p0 c0 {3,S} {8,S} {9,S} {20,S} +8 *6 C u0 p0 c0 {4,S} {7,S} {10,S} {18,S} +9 *1 C u0 p0 c0 {5,S} {7,S} {10,S} {19,S} +10 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {10,S} + +C10H11-5 +multiplicity 2 +1 *5 C u0 p0 c0 {3,S} {4,D} {11,S} +2 C u0 p0 c0 {5,D} {6,S} {13,S} +3 *2 C u1 p0 c0 {1,S} {9,S} {14,S} +4 *4 C u0 p0 c0 {1,D} {7,S} {15,S} +5 C u0 p0 c0 {2,D} {8,S} {12,S} +6 C u0 p0 c0 {2,S} {10,S} {16,S} {17,S} +7 *1 C u0 p0 c0 {4,S} {8,S} {9,S} {19,S} +8 C u0 p0 c0 {5,S} {7,S} {10,S} {18,S} +9 *3 C u0 p0 c0 {3,S} {7,S} {10,S} {20,S} +10 C u0 p0 c0 {6,S} {8,S} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-6 +multiplicity 2 +1 *5 C u0 p0 c0 {2,D} {3,S} {13,S} +2 *4 C u0 p0 c0 {1,D} {5,S} {12,S} +3 *2 C u0 p0 c0 {1,S} {6,D} {11,S} +4 C u0 p0 c0 {7,D} {8,S} {17,S} +5 *1 C u1 p0 c0 {2,S} {9,S} {14,S} +6 *3 C u0 p0 c0 {3,D} {10,S} {15,S} +7 C u0 p0 c0 {4,D} {9,S} {16,S} +8 C u0 p0 c0 {4,S} {10,S} {18,S} {19,S} +9 C u0 p0 c0 {5,S} {7,S} {10,S} {20,S} +10 C u0 p0 c0 {6,S} {8,S} {9,S} {21,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-7 +multiplicity 2 +1 *7 C u0 p0 c0 {2,S} {3,D} {13,S} +2 *6 C u0 p0 c0 {1,S} {7,D} {11,S} +3 *5 C u0 p0 c0 {1,D} {5,S} {12,S} +4 C u0 p0 c0 {6,D} {8,S} {14,S} +5 *2 C u1 p0 c0 {3,S} {9,S} {17,S} +6 C u0 p0 c0 {4,D} {9,S} {15,S} +7 *4 C u0 p0 c0 {2,D} {10,S} {16,S} +8 C u0 p0 c0 {4,S} {10,S} {18,S} {19,S} +9 *3 C u0 p0 c0 {5,S} {6,S} {10,S} {20,S} +10 *1 C u0 p0 c0 {7,S} {8,S} {9,S} {21,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-8 +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {6,S} {11,S} +2 *2 C u0 p0 c0 {1,D} {4,S} {14,S} +3 *6 C u0 p0 c0 {5,S} {7,D} {15,S} +4 *5 C u0 p0 c0 {2,S} {5,D} {16,S} +5 *7 C u0 p0 c0 {3,S} {4,D} {17,S} +6 C u0 p0 c0 {1,S} {9,D} {12,S} +7 *4 C u0 p0 c0 {3,D} {8,S} {13,S} +8 *1 C u1 p0 c0 {7,S} {10,S} {18,S} +9 C u0 p0 c0 {6,D} {10,S} {19,S} +10 C u0 p0 c0 {8,S} {9,S} {20,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} + +C10H11-9 +multiplicity 2 +1 C u0 p0 c0 {4,S} {6,D} {13,S} +2 *2 C u0 p0 c0 {5,D} {7,S} {14,S} +3 C u0 p0 c0 {4,D} {5,S} {17,S} +4 C u0 p0 c0 {1,S} {3,D} {15,S} +5 *3 C u0 p0 c0 {2,D} {3,S} {16,S} +6 C u0 p0 c0 {1,D} {8,S} {11,S} +7 *5 C u0 p0 c0 {2,S} {9,D} {12,S} +8 *1 C u1 p0 c0 {6,S} {10,S} {18,S} +9 *6 C u0 p0 c0 {7,D} {10,S} {19,S} +10 *4 C u0 p0 c0 {8,S} {9,S} {20,S} {21,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} + +C10H11-10 +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,D} {12,S} +2 C u0 p0 c0 {1,S} {6,D} {13,S} +3 *5 C u0 p0 c0 {4,D} {5,S} {11,S} +4 *6 C u0 p0 c0 {3,D} {8,S} {14,S} +5 *2 C u1 p0 c0 {3,S} {9,S} {16,S} +6 C u0 p0 c0 {2,D} {9,S} {17,S} +7 C u0 p0 c0 {1,D} {10,S} {15,S} +8 *4 C u0 p0 c0 {4,S} {10,S} {18,S} {19,S} +9 *3 C u0 p0 c0 {5,S} {6,S} {10,S} {20,S} +10 *1 C u0 p0 c0 {7,S} {8,S} {9,S} {21,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-11 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {4,D} {11,S} +2 *2 C u0 p0 c0 {1,S} {5,D} {12,S} +3 C u0 p0 c0 {6,D} {8,S} {16,S} +4 *7 C u0 p0 c0 {1,D} {9,S} {14,S} +5 *3 C u0 p0 c0 {2,D} {9,S} {15,S} +6 C u0 p0 c0 {3,D} {10,S} {13,S} +7 *1 C u1 p0 c0 {8,S} {10,S} {17,S} +8 C u0 p0 c0 {3,S} {7,S} {18,S} {19,S} +9 *6 C u0 p0 c0 {4,S} {5,S} {10,S} {21,S} +10 *4 C u0 p0 c0 {6,S} {7,S} {9,S} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {9,S} + +C10H11-12 +multiplicity 2 +1 *5 C u0 p0 c0 {3,S} {4,D} {11,S} +2 C u0 p0 c0 {5,D} {6,S} {14,S} +3 *2 C u1 p0 c0 {1,S} {9,S} {15,S} +4 *7 C u0 p0 c0 {1,D} {7,S} {13,S} +5 C u0 p0 c0 {2,D} {8,S} {12,S} +6 C u0 p0 c0 {2,S} {10,S} {16,S} {17,S} +7 *6 C u0 p0 c0 {4,S} {8,S} {9,S} {19,S} +8 *4 C u0 p0 c0 {5,S} {7,S} {10,S} {18,S} +9 *3 C u0 p0 c0 {3,S} {7,S} {10,S} {20,S} +10 *1 C u0 p0 c0 {6,S} {8,S} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-13 +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,D} {13,S} +2 C u0 p0 c0 {1,S} {7,D} {12,S} +3 *5 C u0 p0 c0 {4,S} {5,D} {11,S} +4 *2 C u1 p0 c0 {3,S} {8,S} {17,S} +5 *6 C u0 p0 c0 {3,D} {9,S} {14,S} +6 C u0 p0 c0 {1,D} {9,S} {15,S} +7 C u0 p0 c0 {2,D} {10,S} {16,S} +8 *3 C u0 p0 c0 {4,S} {10,S} {18,S} {19,S} +9 *4 C u0 p0 c0 {5,S} {6,S} {10,S} {20,S} +10 *1 C u0 p0 c0 {7,S} {8,S} {9,S} {21,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-14 +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {11,S} {12,S} +2 *2 C u0 p0 c0 {1,D} {5,S} {17,S} +3 C u0 p0 c0 {4,S} {6,D} {14,S} +4 C u0 p0 c0 {3,S} {9,D} {15,S} +5 *5 C u0 p0 c0 {2,S} {8,D} {13,S} +6 C u0 p0 c0 {3,D} {7,S} {16,S} +7 *1 C u1 p0 c0 {6,S} {10,S} {20,S} +8 *6 C u0 p0 c0 {5,D} {10,S} {18,S} +9 C u0 p0 c0 {4,D} {10,S} {19,S} +10 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {10,S} + +C10H11-15 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,D} {12,S} +2 C u0 p0 c0 {1,S} {6,D} {13,S} +3 *5 C u0 p0 c0 {4,D} {7,S} {11,S} +4 *4 C u0 p0 c0 {3,D} {8,S} {17,S} +5 C u0 p0 c0 {1,D} {9,S} {14,S} +6 C u0 p0 c0 {2,D} {9,S} {15,S} +7 *2 C u1 p0 c0 {3,S} {10,S} {16,S} +8 *1 C u0 p0 c0 {4,S} {10,S} {18,S} {19,S} +9 C u0 p0 c0 {5,S} {6,S} {10,S} {20,S} +10 *3 C u0 p0 c0 {7,S} {8,S} {9,S} {21,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-16 +multiplicity 2 +1 *1 C u1 p0 c0 {2,S} {11,S} {12,S} +2 *4 C u0 p0 c0 {1,S} {3,D} {17,S} +3 *5 C u0 p0 c0 {2,D} {6,S} {13,S} +4 C u0 p0 c0 {5,S} {7,D} {14,S} +5 C u0 p0 c0 {4,S} {8,D} {15,S} +6 *2 C u0 p0 c0 {3,S} {9,D} {16,S} +7 C u0 p0 c0 {4,D} {10,S} {18,S} +8 C u0 p0 c0 {5,D} {10,S} {19,S} +9 *3 C u0 p0 c0 {6,D} {10,S} {20,S} +10 C u0 p0 c0 {7,S} {8,S} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-17 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,D} {13,S} +2 *5 C u0 p0 c0 {5,D} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {7,D} {11,S} +4 C u0 p0 c0 {1,D} {8,S} {14,S} +5 *4 C u0 p0 c0 {2,D} {9,S} {16,S} +6 *2 C u1 p0 c0 {2,S} {10,S} {15,S} +7 C u0 p0 c0 {3,D} {8,S} {10,S} +8 C u0 p0 c0 {4,S} {7,S} {17,S} {18,S} +9 *1 C u0 p0 c0 {5,S} {10,S} {19,S} {20,S} +10 *3 C u0 p0 c0 {6,S} {7,S} {9,S} {21,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-18 +multiplicity 2 +1 *1 C u1 p0 c0 {2,S} {11,S} {12,S} +2 *4 C u0 p0 c0 {1,S} {4,D} {15,S} +3 *2 C u0 p0 c0 {4,S} {6,D} {14,S} +4 *5 C u0 p0 c0 {2,D} {3,S} {17,S} +5 C u0 p0 c0 {7,S} {8,D} {18,S} +6 *3 C u0 p0 c0 {3,D} {9,S} {13,S} +7 C u0 p0 c0 {5,S} {9,D} {16,S} +8 C u0 p0 c0 {5,D} {10,S} {19,S} +9 C u0 p0 c0 {6,S} {7,D} {10,S} +10 C u0 p0 c0 {8,S} {9,S} {20,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} + +C10H11-19 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,D} {13,S} +2 C u0 p0 c0 {1,S} {7,D} {12,S} +3 *5 C u0 p0 c0 {5,D} {6,S} {11,S} +4 C u0 p0 c0 {1,D} {8,S} {14,S} +5 *4 C u0 p0 c0 {3,D} {9,S} {17,S} +6 *2 C u1 p0 c0 {3,S} {10,S} {15,S} +7 C u0 p0 c0 {2,D} {10,S} {16,S} +8 C u0 p0 c0 {4,S} {10,S} {18,S} {19,S} +9 *1 C u0 p0 c0 {5,S} {10,S} {20,S} {21,S} +10 *3 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {9,S} + +C10H11-20 +multiplicity 2 +1 *1 C u1 p0 c0 {2,S} {11,S} {12,S} +2 *4 C u0 p0 c0 {1,S} {4,D} {18,S} +3 C u0 p0 c0 {5,S} {7,D} {14,S} +4 *5 C u0 p0 c0 {2,D} {6,S} {13,S} +5 C u0 p0 c0 {3,S} {8,D} {15,S} +6 *2 C u0 p0 c0 {4,S} {9,D} {16,S} +7 C u0 p0 c0 {3,D} {9,S} {17,S} +8 C u0 p0 c0 {5,D} {10,S} {19,S} +9 *3 C u0 p0 c0 {6,D} {7,S} {10,S} +10 C u0 p0 c0 {8,S} {9,S} {20,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} + +C10H11-21 +multiplicity 2 +1 *1 C u1 p0 c0 {2,S} {11,S} {12,S} +2 *4 C u0 p0 c0 {1,S} {4,D} {18,S} +3 *2 C u0 p0 c0 {5,S} {6,D} {14,S} +4 *6 C u0 p0 c0 {2,D} {7,S} {17,S} +5 *5 C u0 p0 c0 {3,S} {8,D} {16,S} +6 *3 C u0 p0 c0 {3,D} {9,S} {13,S} +7 *7 C u0 p0 c0 {4,S} {9,D} {15,S} +8 *10 C u0 p0 c0 {5,D} {10,S} {19,S} +9 *8 C u0 p0 c0 {6,S} {7,D} {10,S} +10 *9 C u0 p0 c0 {8,S} {9,S} {20,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} + +C10H11-22 +multiplicity 2 +1 *6 C u0 p0 c0 {3,S} {5,D} {13,S} +2 *5 C u0 p0 c0 {4,D} {6,S} {12,S} +3 *7 C u0 p0 c0 {1,S} {7,D} {11,S} +4 *10 C u0 p0 c0 {2,D} {8,S} {14,S} +5 *4 C u0 p0 c0 {1,D} {9,S} {16,S} +6 *2 C u1 p0 c0 {2,S} {10,S} {15,S} +7 *8 C u0 p0 c0 {3,D} {8,S} {10,S} +8 *9 C u0 p0 c0 {4,S} {7,S} {17,S} {18,S} +9 *1 C u0 p0 c0 {5,S} {10,S} {19,S} {20,S} +10 *3 C u0 p0 c0 {6,S} {7,S} {9,S} {21,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-23 +multiplicity 2 +1 C u0 p0 c0 {2,D} {6,S} {14,S} +2 C u0 p0 c0 {1,D} {5,S} {15,S} +3 *5 C u0 p0 c0 {4,S} {7,D} {17,S} +4 *2 C u0 p0 c0 {3,S} {8,D} {16,S} +5 *1 C u1 p0 c0 {2,S} {9,S} {13,S} +6 C u0 p0 c0 {1,S} {9,D} {12,S} +7 *6 C u0 p0 c0 {3,D} {9,S} {11,S} +8 *3 C u0 p0 c0 {4,D} {10,S} {18,S} +9 *4 C u0 p0 c0 {5,S} {6,D} {7,S} +10 C u0 p0 c0 {8,S} {19,S} {20,S} {21,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} + +C10H11-24 +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,D} {13,S} +2 *5 C u0 p0 c0 {4,D} {6,S} {14,S} +3 C u0 p0 c0 {1,S} {7,D} {12,S} +4 *6 C u0 p0 c0 {2,D} {7,S} {11,S} +5 C u0 p0 c0 {1,D} {9,S} {15,S} +6 *2 C u1 p0 c0 {2,S} {10,S} {16,S} +7 *4 C u0 p0 c0 {3,D} {4,S} {9,S} +8 C u0 p0 c0 {10,S} {17,S} {18,S} {19,S} +9 *1 C u0 p0 c0 {5,S} {7,S} {10,S} {20,S} +10 *3 C u0 p0 c0 {6,S} {8,S} {9,S} {21,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-25 +multiplicity 2 +1 *1 C u1 p0 c0 {2,S} {11,S} {12,S} +2 *4 C u0 p0 c0 {1,S} {3,D} {17,S} +3 *6 C u0 p0 c0 {2,D} {6,S} {16,S} +4 *5 C u0 p0 c0 {5,S} {7,D} {13,S} +5 *2 C u0 p0 c0 {4,S} {8,D} {14,S} +6 *7 C u0 p0 c0 {3,S} {9,D} {15,S} +7 *10 C u0 p0 c0 {4,D} {10,S} {18,S} +8 *3 C u0 p0 c0 {5,D} {10,S} {19,S} +9 *8 C u0 p0 c0 {6,D} {10,S} {20,S} +10 *9 C u0 p0 c0 {7,S} {8,S} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-26 +multiplicity 2 +1 *7 C u0 p0 c0 {2,S} {6,D} {12,S} +2 *6 C u0 p0 c0 {1,S} {4,D} {13,S} +3 *5 C u0 p0 c0 {5,D} {7,S} {11,S} +4 *4 C u0 p0 c0 {2,D} {8,S} {17,S} +5 *10 C u0 p0 c0 {3,D} {9,S} {14,S} +6 *8 C u0 p0 c0 {1,D} {9,S} {15,S} +7 *2 C u1 p0 c0 {3,S} {10,S} {16,S} +8 *1 C u0 p0 c0 {4,S} {10,S} {18,S} {19,S} +9 *9 C u0 p0 c0 {5,S} {6,S} {10,S} {20,S} +10 *3 C u0 p0 c0 {7,S} {8,S} {9,S} {21,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-27 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,D} {13,S} +2 C u0 p0 c0 {1,S} {6,D} {12,S} +3 *5 C u0 p0 c0 {5,D} {7,S} {11,S} +4 C u0 p0 c0 {1,D} {8,S} {14,S} +5 *4 C u0 p0 c0 {3,D} {9,S} {16,S} +6 C u0 p0 c0 {2,D} {9,S} {17,S} +7 *2 C u1 p0 c0 {3,S} {10,S} {15,S} +8 C u0 p0 c0 {4,S} {10,S} {18,S} {19,S} +9 *1 C u0 p0 c0 {5,S} {6,S} {10,S} {20,S} +10 *3 C u0 p0 c0 {7,S} {8,S} {9,S} {21,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-28 +multiplicity 2 +1 *1 C u1 p0 c0 {2,S} {3,S} {11,S} +2 *4 C u0 p0 c0 {1,S} {4,D} {13,S} +3 C u0 p0 c0 {1,S} {5,D} {14,S} +4 *5 C u0 p0 c0 {2,D} {6,S} {15,S} +5 C u0 p0 c0 {3,D} {7,S} {16,S} +6 *2 C u0 p0 c0 {4,S} {8,D} {12,S} +7 C u0 p0 c0 {5,S} {9,D} {17,S} +8 *3 C u0 p0 c0 {6,D} {10,S} {18,S} +9 C u0 p0 c0 {7,D} {10,S} {19,S} +10 C u0 p0 c0 {8,S} {9,S} {20,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} + +C10H11-29 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {5,D} {13,S} +2 *2 C u0 p0 c0 {1,S} {7,D} {12,S} +3 C u0 p0 c0 {4,D} {6,S} {11,S} +4 C u0 p0 c0 {3,D} {8,S} {16,S} +5 *7 C u0 p0 c0 {1,D} {9,S} {17,S} +6 *1 C u1 p0 c0 {3,S} {10,S} {14,S} +7 *3 C u0 p0 c0 {2,D} {10,S} {15,S} +8 C u0 p0 c0 {4,S} {10,S} {18,S} {19,S} +9 *6 C u0 p0 c0 {5,S} {10,S} {20,S} {21,S} +10 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {9,S} + +C10H11-30 +multiplicity 2 +1 *5 C u0 p0 c0 {2,D} {4,S} {11,S} +2 *7 C u0 p0 c0 {1,D} {7,S} {13,S} +3 C u0 p0 c0 {5,D} {6,S} {12,S} +4 *2 C u1 p0 c0 {1,S} {9,S} {15,S} +5 C u0 p0 c0 {3,D} {8,S} {14,S} +6 C u0 p0 c0 {3,S} {10,S} {16,S} {17,S} +7 *6 C u0 p0 c0 {2,S} {10,S} {18,S} {19,S} +8 *1 C u0 p0 c0 {5,S} {9,S} {10,S} {20,S} +9 *3 C u0 p0 c0 {4,S} {8,S} {10,S} {21,S} +10 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} + +C10H11-31 +multiplicity 2 +1 *5 C u0 p0 c0 {2,D} {4,S} {11,S} +2 *6 C u0 p0 c0 {1,D} {7,S} {14,S} +3 C u0 p0 c0 {5,D} {6,S} {13,S} +4 *2 C u1 p0 c0 {1,S} {9,S} {15,S} +5 C u0 p0 c0 {3,D} {8,S} {12,S} +6 C u0 p0 c0 {3,S} {10,S} {16,S} {17,S} +7 *4 C u0 p0 c0 {2,S} {10,S} {18,S} {19,S} +8 C u0 p0 c0 {5,S} {9,S} {10,S} {20,S} +9 *3 C u0 p0 c0 {4,S} {8,S} {10,S} {21,S} +10 *1 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} + +C10H11-32 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,D} {11,S} +2 *2 C u0 p0 c0 {1,S} {5,D} {12,S} +3 *6 C u0 p0 c0 {1,D} {9,S} {15,S} +4 C u0 p0 c0 {6,D} {8,S} {14,S} +5 *3 C u0 p0 c0 {2,D} {10,S} {16,S} +6 C u0 p0 c0 {4,D} {10,S} {13,S} +7 *1 C u1 p0 c0 {8,S} {9,S} {10,S} +8 C u0 p0 c0 {4,S} {7,S} {17,S} {18,S} +9 *4 C u0 p0 c0 {3,S} {7,S} {19,S} {20,S} +10 C u0 p0 c0 {5,S} {6,S} {7,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-33 +multiplicity 2 +1 C u0 p0 c0 {3,B} {5,B} {15,S} +2 C u0 p0 c0 {3,B} {7,B} {16,S} +3 C u0 p0 c0 {1,B} {2,B} {17,S} +4 *4 C u0 p0 c0 {6,D} {8,S} {14,S} +5 *3 C u0 p0 c0 {1,B} {9,B} {11,S} +6 *5 C u0 p0 c0 {4,D} {9,S} {13,S} +7 C u0 p0 c0 {2,B} {9,B} {12,S} +8 *1 C u1 p0 c0 {4,S} {10,S} {18,S} +9 *2 C u0 p0 c0 {5,B} {6,S} {7,B} +10 C u0 p0 c0 {8,S} {19,S} {20,S} {21,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} + +C10H11-34 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {13,S} +2 C u0 p0 c0 {1,S} {5,D} {14,S} +3 C u0 p0 c0 {1,D} {7,S} {11,S} +4 *5 C u0 p0 c0 {6,D} {7,S} {12,S} +5 C u0 p0 c0 {2,D} {9,S} {16,S} +6 *4 C u0 p0 c0 {4,D} {10,S} {15,S} +7 *2 C u1 p0 c0 {3,S} {4,S} {9,S} +8 C u0 p0 c0 {10,S} {17,S} {18,S} {19,S} +9 *3 C u0 p0 c0 {5,S} {7,S} {10,S} {20,S} +10 *1 C u0 p0 c0 {6,S} {8,S} {9,S} {21,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-35 +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {11,S} {12,S} +2 *2 C u0 p0 c0 {1,D} {4,S} {17,S} +3 *7 C u0 p0 c0 {4,D} {5,S} {15,S} +4 *5 C u0 p0 c0 {2,S} {3,D} {16,S} +5 *6 C u0 p0 c0 {3,S} {9,D} {14,S} +6 C u0 p0 c0 {7,D} {9,S} {13,S} +7 C u0 p0 c0 {6,D} {10,S} {19,S} +8 *1 C u1 p0 c0 {9,S} {10,S} {18,S} +9 *4 C u0 p0 c0 {5,D} {6,S} {8,S} +10 C u0 p0 c0 {7,S} {8,S} {20,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} + +C10H11-36 +multiplicity 2 +1 *7 C u0 p0 c0 {2,D} {3,S} {13,S} +2 *5 C u0 p0 c0 {1,D} {5,S} {14,S} +3 *6 C u0 p0 c0 {1,S} {7,D} {12,S} +4 C u0 p0 c0 {6,D} {7,S} {11,S} +5 *2 C u1 p0 c0 {2,S} {9,S} {16,S} +6 C u0 p0 c0 {4,D} {8,S} {15,S} +7 *4 C u0 p0 c0 {3,D} {4,S} {10,S} +8 C u0 p0 c0 {6,S} {10,S} {17,S} {18,S} +9 *3 C u0 p0 c0 {5,S} {10,S} {19,S} {20,S} +10 *1 C u0 p0 c0 {7,S} {8,S} {9,S} {21,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-37 +multiplicity 2 +1 *5 C u0 p0 c0 {4,D} {5,S} {12,S} +2 C u0 p0 c0 {3,D} {7,S} {11,S} +3 C u0 p0 c0 {2,D} {8,S} {14,S} +4 *4 C u0 p0 c0 {1,D} {9,S} {16,S} +5 *2 C u1 p0 c0 {1,S} {10,S} {15,S} +6 C u0 p0 c0 {7,D} {8,S} {13,S} +7 C u0 p0 c0 {2,S} {6,D} {10,S} +8 C u0 p0 c0 {3,S} {6,S} {17,S} {18,S} +9 *1 C u0 p0 c0 {4,S} {10,S} {19,S} {20,S} +10 *3 C u0 p0 c0 {5,S} {7,S} {9,S} {21,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-38 +multiplicity 2 +1 *1 C u1 p0 c0 {2,S} {11,S} {12,S} +2 *4 C u0 p0 c0 {1,S} {4,D} {15,S} +3 *2 C u0 p0 c0 {4,S} {5,D} {14,S} +4 *5 C u0 p0 c0 {2,D} {3,S} {17,S} +5 *3 C u0 p0 c0 {3,D} {9,S} {13,S} +6 C u0 p0 c0 {7,D} {9,S} {16,S} +7 C u0 p0 c0 {6,D} {10,S} {19,S} +8 C u0 p0 c0 {9,D} {10,S} {18,S} +9 C u0 p0 c0 {5,S} {6,S} {8,D} +10 C u0 p0 c0 {7,S} {8,S} {20,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} + +C10H11-39 +multiplicity 2 +1 C u0 p0 c0 {2,D} {11,S} {12,S} +2 C u0 p0 c0 {1,D} {3,S} {17,S} +3 C u0 p0 c0 {2,S} {6,D} {16,S} +4 *5 C u0 p0 c0 {5,S} {8,D} {13,S} +5 *2 C u0 p0 c0 {4,S} {9,D} {14,S} +6 C u0 p0 c0 {3,D} {7,S} {15,S} +7 *1 C u1 p0 c0 {6,S} {10,S} {20,S} +8 *6 C u0 p0 c0 {4,D} {10,S} {18,S} +9 *3 C u0 p0 c0 {5,D} {10,S} {19,S} +10 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {10,S} + +C10H11-40 +multiplicity 2 +1 C u0 p0 c0 {2,D} {11,S} {12,S} +2 C u0 p0 c0 {1,D} {3,S} {15,S} +3 C u0 p0 c0 {2,S} {7,D} {14,S} +4 *5 C u0 p0 c0 {5,S} {6,D} {13,S} +5 *2 C u1 p0 c0 {4,S} {10,S} {17,S} +6 *6 C u0 p0 c0 {4,D} {8,S} {16,S} +7 C u0 p0 c0 {3,D} {9,S} {18,S} +8 *4 C u0 p0 c0 {6,S} {9,S} {10,S} {19,S} +9 *1 C u0 p0 c0 {7,S} {8,S} {10,S} {21,S} +10 *3 C u0 p0 c0 {5,S} {8,S} {9,S} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {9,S} + +C10H11-41 +multiplicity 2 +1 C u0 p0 c0 {2,D} {11,S} {12,S} +2 C u0 p0 c0 {1,D} {3,S} {15,S} +3 C u0 p0 c0 {2,S} {6,D} {14,S} +4 *5 C u0 p0 c0 {5,S} {7,D} {13,S} +5 *2 C u1 p0 c0 {4,S} {10,S} {18,S} +6 C u0 p0 c0 {3,D} {8,S} {16,S} +7 *4 C u0 p0 c0 {4,D} {9,S} {17,S} +8 C u0 p0 c0 {6,S} {9,S} {10,S} {19,S} +9 *1 C u0 p0 c0 {7,S} {8,S} {10,S} {20,S} +10 *3 C u0 p0 c0 {5,S} {8,S} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-42 +multiplicity 2 +1 C u0 p0 c0 {2,D} {11,S} {12,S} +2 C u0 p0 c0 {1,D} {6,S} {17,S} +3 *5 C u0 p0 c0 {4,D} {5,S} {15,S} +4 *4 C u0 p0 c0 {3,D} {7,S} {13,S} +5 *2 C u0 p0 c0 {3,S} {8,D} {14,S} +6 C u0 p0 c0 {2,S} {9,D} {16,S} +7 *1 C u1 p0 c0 {4,S} {10,S} {18,S} +8 *3 C u0 p0 c0 {5,D} {10,S} {19,S} +9 C u0 p0 c0 {6,D} {10,S} {20,S} +10 C u0 p0 c0 {7,S} {8,S} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C7H9-11 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,D} {8,S} +2 *2 C u0 p0 c0 {1,S} {4,D} {9,S} +3 *6 C u0 p0 c0 {1,D} {7,S} {10,S} +4 *3 C u0 p0 c0 {2,D} {7,S} {11,S} +5 *1 C u1 p0 c0 {6,S} {7,S} {12,S} +6 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +7 *4 C u0 p0 c0 {3,S} {4,S} {5,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C7H9-12 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,D} {8,S} +2 *2 C u1 p0 c0 {1,S} {6,S} {10,S} +3 *6 C u0 p0 c0 {1,D} {5,S} {9,S} +4 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +5 *4 C u0 p0 c0 {3,S} {6,S} {7,S} {14,S} +6 *3 C u0 p0 c0 {2,S} {5,S} {7,S} {15,S} +7 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C7H9-13 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,D} {8,S} +2 *2 C u1 p0 c0 {1,S} {6,S} {9,S} +3 *4 C u0 p0 c0 {1,D} {5,S} {10,S} +4 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +5 *1 C u0 p0 c0 {3,S} {6,S} {7,S} {14,S} +6 *3 C u0 p0 c0 {2,S} {5,S} {7,S} {15,S} +7 C u0 p0 c0 {4,S} {5,S} {6,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C7H9-14 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,D} {10,S} +2 *2 C u0 p0 c0 {1,S} {5,D} {8,S} +3 *4 C u0 p0 c0 {1,D} {4,S} {9,S} +4 *1 C u1 p0 c0 {3,S} {7,S} {11,S} +5 *3 C u0 p0 c0 {2,D} {7,S} {12,S} +6 C u0 p0 c0 {7,S} {13,S} {14,S} {15,S} +7 C u0 p0 c0 {4,S} {5,S} {6,S} {16,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C7H9-15 +multiplicity 2 +1 *1 C u1 p0 c0 {6,S} {8,S} {9,S} +2 *5 C u0 p0 c0 {3,S} {4,D} {10,S} +3 *2 C u0 p0 c0 {2,S} {5,D} {11,S} +4 *7 C u0 p0 c0 {2,D} {7,S} {12,S} +5 *3 C u0 p0 c0 {3,D} {7,S} {13,S} +6 *4 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} +7 *6 C u0 p0 c0 {4,S} {5,S} {6,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C7H9-16 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,D} {8,S} +2 *2 C u1 p0 c0 {1,S} {7,S} {10,S} +3 *7 C u0 p0 c0 {1,D} {6,S} {9,S} +4 *4 C u0 p0 c0 {5,S} {6,S} {11,S} {12,S} +5 *1 C u0 p0 c0 {4,S} {7,S} {13,S} {14,S} +6 *6 C u0 p0 c0 {3,S} {4,S} {7,S} {15,S} +7 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C7H9-17 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,D} {8,S} +2 *2 C u1 p0 c0 {1,S} {7,S} {9,S} +3 *4 C u0 p0 c0 {1,D} {6,S} {10,S} +4 C u0 p0 c0 {5,S} {6,S} {11,S} {12,S} +5 C u0 p0 c0 {4,S} {7,S} {13,S} {14,S} +6 *1 C u0 p0 c0 {3,S} {4,S} {7,S} {15,S} +7 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C7H9-18 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,D} {10,S} +2 *2 C u0 p0 c0 {1,S} {5,D} {8,S} +3 *4 C u0 p0 c0 {1,D} {4,S} {9,S} +4 *1 C u1 p0 c0 {3,S} {6,S} {11,S} +5 *3 C u0 p0 c0 {2,D} {7,S} {12,S} +6 C u0 p0 c0 {4,S} {7,S} {13,S} {14,S} +7 C u0 p0 c0 {5,S} {6,S} {15,S} {16,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C7H9-19 +multiplicity 2 +1 C u0 p0 c0 {4,D} {8,S} {9,S} +2 *5 C u0 p0 c0 {3,S} {5,D} {10,S} +3 *2 C u1 p0 c0 {2,S} {6,S} {12,S} +4 C u0 p0 c0 {1,D} {7,S} {13,S} +5 *4 C u0 p0 c0 {2,D} {7,S} {11,S} +6 *3 C u0 p0 c0 {3,S} {7,S} {14,S} {15,S} +7 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C7H9-20 +multiplicity 2 +1 *3 C u0 p0 c0 {3,D} {8,S} {9,S} +2 C u0 p0 c0 {4,D} {10,S} {11,S} +3 *2 C u0 p0 c0 {1,D} {7,S} {14,S} +4 C u0 p0 c0 {2,D} {5,S} {15,S} +5 *1 C u1 p0 c0 {4,S} {6,S} {12,S} +6 *4 C u0 p0 c0 {5,S} {7,D} {13,S} +7 *5 C u0 p0 c0 {3,S} {6,D} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} + +C7H9-21 +multiplicity 2 +1 *3 C u0 p0 c0 {4,D} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {5,D} {10,S} +3 *1 C u1 p0 c0 {2,S} {6,S} {12,S} +4 *2 C u0 p0 c0 {1,D} {7,S} {13,S} +5 C u0 p0 c0 {2,D} {7,S} {11,S} +6 *4 C u0 p0 c0 {3,S} {7,S} {14,S} {15,S} +7 *5 C u0 p0 c0 {4,S} {5,S} {6,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C7H9-22 +multiplicity 2 +1 C u0 p0 c0 {2,D} {6,S} {8,S} +2 C u0 p0 c0 {1,D} {7,S} {9,S} +3 *2 C u1 p0 c0 {4,S} {6,S} {10,S} +4 *3 C u0 p0 c0 {3,S} {7,S} {11,S} {12,S} +5 *4 C u0 p0 c0 {6,S} {7,S} {13,S} {14,S} +6 *5 C u0 p0 c0 {1,S} {3,S} {5,S} {15,S} +7 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C7H9-23 +multiplicity 2 +1 C u0 p0 c0 {2,D} {6,S} {9,S} +2 C u0 p0 c0 {1,D} {7,S} {8,S} +3 *2 C u1 p0 c0 {4,S} {6,S} {10,S} +4 *5 C u0 p0 c0 {3,S} {7,S} {11,S} {12,S} +5 *1 C u0 p0 c0 {6,S} {7,S} {13,S} {14,S} +6 *3 C u0 p0 c0 {1,S} {3,S} {5,S} {15,S} +7 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {16,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C7H9-24 +multiplicity 2 +1 *1 C u1 p0 c0 {7,S} {8,S} {9,S} +2 *3 C u0 p0 c0 {3,S} {4,D} {10,S} +3 C u0 p0 c0 {2,S} {5,D} {11,S} +4 *2 C u0 p0 c0 {2,D} {6,S} {12,S} +5 C u0 p0 c0 {3,D} {7,S} {13,S} +6 *5 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} +7 *4 C u0 p0 c0 {1,S} {5,S} {6,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C7H9-25 +multiplicity 2 +1 C u0 p0 c0 {2,D} {4,S} {8,S} +2 C u0 p0 c0 {1,D} {6,S} {9,S} +3 *2 C u1 p0 c0 {5,S} {6,S} {10,S} +4 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +5 *4 C u0 p0 c0 {3,S} {7,S} {11,S} {12,S} +6 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {15,S} +7 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C7H9-26 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,D} {8,S} +2 C u0 p0 c0 {1,S} {4,D} {9,S} +3 *2 C u0 p0 c0 {1,D} {6,S} {10,S} +4 C u0 p0 c0 {2,D} {7,S} {11,S} +5 *1 C u1 p0 c0 {6,S} {7,S} {12,S} +6 *4 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +7 C u0 p0 c0 {4,S} {5,S} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C7H9-27 +multiplicity 2 +1 C u0 p0 c0 {2,D} {8,S} {9,S} +2 C u0 p0 c0 {1,D} {5,S} {11,S} +3 *5 C u0 p0 c0 {4,D} {5,S} {10,S} +4 *4 C u0 p0 c0 {3,D} {6,S} {12,S} +5 *2 C u1 p0 c0 {2,S} {3,S} {7,S} +6 *1 C u0 p0 c0 {4,S} {7,S} {15,S} {16,S} +7 *3 C u0 p0 c0 {5,S} {6,S} {13,S} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +C7H9-28 +multiplicity 2 +1 *1 C u1 p0 c0 {4,S} {10,S} {11,S} +2 C u0 p0 c0 {5,D} {12,S} {13,S} +3 *3 C u0 p0 c0 {7,D} {8,S} {9,S} +4 *4 C u0 p0 c0 {1,S} {6,D} {14,S} +5 C u0 p0 c0 {2,D} {7,S} {16,S} +6 *5 C u0 p0 c0 {4,D} {7,S} {15,S} +7 *2 C u0 p0 c0 {3,D} {5,S} {6,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} + +C7H9-29 +multiplicity 2 +1 *1 C u1 p0 c0 {4,S} {12,S} {13,S} +2 *3 C u0 p0 c0 {5,D} {10,S} {11,S} +3 C u0 p0 c0 {7,D} {8,S} {9,S} +4 *4 C u0 p0 c0 {1,S} {6,D} {16,S} +5 *2 C u0 p0 c0 {2,D} {7,S} {15,S} +6 *6 C u0 p0 c0 {4,D} {7,S} {14,S} +7 *5 C u0 p0 c0 {3,D} {5,S} {6,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} + +C7H9-30 +multiplicity 2 +1 C u0 p0 c0 {5,D} {8,S} {9,S} +2 *6 C u0 p0 c0 {3,D} {5,S} {10,S} +3 *4 C u0 p0 c0 {2,D} {6,S} {12,S} +4 *2 C u1 p0 c0 {5,S} {7,S} {11,S} +5 *5 C u0 p0 c0 {1,D} {2,S} {4,S} +6 *1 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} +7 *3 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +C7H9-31 +multiplicity 2 +1 *1 C u1 p0 c0 {6,S} {8,S} {9,S} +2 *3 C u0 p0 c0 {3,S} {4,D} {10,S} +3 C u0 p0 c0 {2,S} {5,D} {11,S} +4 *2 C u0 p0 c0 {2,D} {7,S} {12,S} +5 C u0 p0 c0 {3,D} {7,S} {13,S} +6 *4 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} +7 *5 C u0 p0 c0 {4,S} {5,S} {6,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C7H9-32 +multiplicity 2 +1 C u0 p0 c0 {2,D} {6,S} {8,S} +2 C u0 p0 c0 {1,D} {7,S} {9,S} +3 *2 C u1 p0 c0 {6,S} {7,S} {10,S} +4 *4 C u0 p0 c0 {5,S} {6,S} {11,S} {12,S} +5 *1 C u0 p0 c0 {4,S} {7,S} {13,S} {14,S} +6 *5 C u0 p0 c0 {1,S} {3,S} {4,S} {15,S} +7 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C7H9-33 +multiplicity 2 +1 *1 C u1 p0 c0 {7,S} {8,S} {9,S} +2 *5 C u0 p0 c0 {3,S} {4,D} {10,S} +3 *2 C u0 p0 c0 {2,S} {5,D} {11,S} +4 *6 C u0 p0 c0 {2,D} {7,S} {12,S} +5 *3 C u0 p0 c0 {3,D} {7,S} {13,S} +6 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} +7 *4 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +C7H9-34 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,D} {8,S} +2 *2 C u1 p0 c0 {1,S} {6,S} {10,S} +3 *6 C u0 p0 c0 {1,D} {7,S} {9,S} +4 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +5 *1 C u0 p0 c0 {6,S} {7,S} {14,S} {15,S} +6 *3 C u0 p0 c0 {2,S} {5,S} {7,S} {16,S} +7 *4 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} + +C7H9-35 +multiplicity 2 +1 *5 C u0 p0 c0 {2,D} {3,S} {8,S} +2 *4 C u0 p0 c0 {1,D} {6,S} {10,S} +3 *2 C u1 p0 c0 {1,S} {7,S} {9,S} +4 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {6,S} {7,S} {14,S} {15,S} +6 *1 C u0 p0 c0 {2,S} {5,S} {7,S} {16,S} +7 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} + +C7H9-36 +multiplicity 2 +1 *5 C u0 p0 c0 {2,D} {3,S} {10,S} +2 *4 C u0 p0 c0 {1,D} {4,S} {9,S} +3 *2 C u0 p0 c0 {1,S} {5,D} {8,S} +4 *1 C u1 p0 c0 {2,S} {7,S} {11,S} +5 *3 C u0 p0 c0 {3,D} {6,S} {7,S} +6 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +7 C u0 p0 c0 {4,S} {5,S} {15,S} {16,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C7H9-37 +multiplicity 2 +1 *1 C u1 p0 c0 {6,S} {8,S} {9,S} +2 *2 C u0 p0 c0 {3,S} {4,D} {11,S} +3 *5 C u0 p0 c0 {2,S} {5,D} {10,S} +4 *3 C u0 p0 c0 {2,D} {7,S} {12,S} +5 *6 C u0 p0 c0 {3,D} {6,S} {7,S} +6 *4 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} +7 C u0 p0 c0 {4,S} {5,S} {13,S} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +C7H9-38 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,D} {8,S} +2 *2 C u1 p0 c0 {1,S} {7,S} {9,S} +3 *6 C u0 p0 c0 {1,D} {4,S} {5,S} +4 *4 C u0 p0 c0 {3,S} {6,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {7,S} {10,S} {11,S} +6 *1 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} +7 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C7H9-39 +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {8,S} +2 C u0 p0 c0 {1,D} {7,S} {9,S} +3 *2 C u1 p0 c0 {1,S} {4,S} {5,S} +4 *5 C u0 p0 c0 {3,S} {6,S} {10,S} {11,S} +5 *3 C u0 p0 c0 {3,S} {7,S} {12,S} {13,S} +6 *4 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} +7 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C7H9-40 +multiplicity 2 +1 *3 C u0 p0 c0 {5,D} {8,S} {9,S} +2 C u0 p0 c0 {3,D} {4,S} {10,S} +3 C u0 p0 c0 {2,D} {5,S} {11,S} +4 *1 C u1 p0 c0 {2,S} {6,S} {12,S} +5 *2 C u0 p0 c0 {1,D} {3,S} {7,S} +6 *4 C u0 p0 c0 {4,S} {7,S} {13,S} {14,S} +7 *5 C u0 p0 c0 {5,S} {6,S} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C7H9-41 +multiplicity 2 +1 *5 C u0 p0 c0 {2,D} {3,S} {8,S} +2 *4 C u0 p0 c0 {1,D} {4,S} {9,S} +3 *2 C u1 p0 c0 {1,S} {5,S} {7,S} +4 *1 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {6,S} {10,S} {11,S} +6 C u0 p0 c0 {5,S} {7,S} {14,S} {15,S} +7 *3 C u0 p0 c0 {3,S} {4,S} {6,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C7H9-42 +multiplicity 2 +1 *1 C u1 p0 c0 {2,S} {8,S} {9,S} +2 *4 C u0 p0 c0 {1,S} {3,D} {10,S} +3 *5 C u0 p0 c0 {2,D} {5,S} {11,S} +4 *3 C u0 p0 c0 {5,D} {6,S} {12,S} +5 *2 C u0 p0 c0 {3,S} {4,D} {7,S} +6 C u0 p0 c0 {4,S} {7,S} {13,S} {14,S} +7 C u0 p0 c0 {5,S} {6,S} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C7H9-43 +multiplicity 2 +1 C u0 p0 c0 {2,D} {8,S} {9,S} +2 C u0 p0 c0 {1,D} {3,S} {11,S} +3 C u0 p0 c0 {2,S} {5,D} {10,S} +4 *2 C u1 p0 c0 {5,S} {6,S} {12,S} +5 *4 C u0 p0 c0 {3,D} {4,S} {7,S} +6 *3 C u0 p0 c0 {4,S} {7,S} {13,S} {14,S} +7 *1 C u0 p0 c0 {5,S} {6,S} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C7H9-44 +multiplicity 2 +1 *3 C u0 p0 c0 {5,D} {8,S} {9,S} +2 C u0 p0 c0 {4,D} {12,S} {13,S} +3 *1 C u1 p0 c0 {7,S} {10,S} {11,S} +4 C u0 p0 c0 {2,D} {6,S} {16,S} +5 *2 C u0 p0 c0 {1,D} {7,S} {14,S} +6 C u0 p0 c0 {4,S} {7,D} {15,S} +7 *4 C u0 p0 c0 {3,S} {5,S} {6,D} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {4,S} + +C7H9-45 +multiplicity 2 +1 *1 C u1 p0 c0 {7,S} {8,S} {9,S} +2 *2 C u0 p0 c0 {3,D} {5,S} {10,S} +3 *3 C u0 p0 c0 {2,D} {6,S} {12,S} +4 C u0 p0 c0 {5,D} {6,S} {11,S} +5 *5 C u0 p0 c0 {2,S} {4,D} {7,S} +6 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} +7 *4 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C7H9-46 +multiplicity 2 +1 C u0 p0 c0 {3,D} {4,S} {8,S} +2 *2 C u1 p0 c0 {3,S} {7,S} {9,S} +3 *5 C u0 p0 c0 {1,D} {2,S} {5,S} +4 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} +5 *4 C u0 p0 c0 {3,S} {6,S} {12,S} {13,S} +6 *1 C u0 p0 c0 {5,S} {7,S} {14,S} {15,S} +7 *3 C u0 p0 c0 {2,S} {4,S} {6,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C7H7 +multiplicity 2 +1 *1 C u1 p0 c0 {5,S} {6,S} {12,S} +2 C u0 p0 c0 {3,D} {7,S} {8,S} +3 C u0 p0 c0 {2,D} {4,S} {9,S} +4 *3 C u0 p0 c0 {3,S} {5,D} {10,S} +5 *2 C u0 p0 c0 {1,S} {4,D} {11,S} +6 C u0 p0 c0 {1,S} {7,D} {13,S} +7 C u0 p0 c0 {2,S} {6,D} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} + +C7H7-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {8,S} +2 C u0 p0 c0 {1,S} {4,D} {9,S} +3 C u0 p0 c0 {1,D} {6,S} {10,S} +4 C u0 p0 c0 {2,D} {7,S} {11,S} +5 *2 C u1 p0 c0 {6,S} {7,S} {12,S} +6 *3 C u0 p0 c0 {3,S} {5,S} {7,S} {13,S} +7 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} + +C7H9-47 +multiplicity 2 +1 C u0 p0 c0 {5,D} {8,S} {9,S} +2 *1 C u1 p0 c0 {7,S} {10,S} {11,S} +3 *2 C u0 p0 c0 {4,D} {5,S} {12,S} +4 *3 C u0 p0 c0 {3,D} {7,S} {13,S} +5 *5 C u0 p0 c0 {1,D} {3,S} {6,S} +6 *6 C u0 p0 c0 {5,S} {7,S} {14,S} {15,S} +7 *4 C u0 p0 c0 {2,S} {4,S} {6,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C7H9-48 +multiplicity 2 +1 C u0 p0 c0 {3,D} {8,S} {9,S} +2 *2 C u1 p0 c0 {3,S} {6,S} {10,S} +3 *5 C u0 p0 c0 {1,D} {2,S} {4,S} +4 *6 C u0 p0 c0 {3,S} {7,S} {11,S} {12,S} +5 *1 C u0 p0 c0 {6,S} {7,S} {13,S} {14,S} +6 *3 C u0 p0 c0 {2,S} {5,S} {7,S} {15,S} +7 *4 C u0 p0 c0 {4,S} {5,S} {6,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C7H9-49 +multiplicity 2 +1 C u0 p0 c0 {3,D} {8,S} {9,S} +2 *2 C u1 p0 c0 {3,S} {6,S} {10,S} +3 *5 C u0 p0 c0 {1,D} {2,S} {4,S} +4 *4 C u0 p0 c0 {3,S} {7,S} {11,S} {12,S} +5 C u0 p0 c0 {6,S} {7,S} {13,S} {14,S} +6 *3 C u0 p0 c0 {2,S} {5,S} {7,S} {15,S} +7 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C7H9-50 +multiplicity 2 +1 C u0 p0 c0 {5,D} {8,S} {9,S} +2 *2 C u0 p0 c0 {3,D} {5,S} {10,S} +3 *3 C u0 p0 c0 {2,D} {6,S} {11,S} +4 *1 C u1 p0 c0 {6,S} {7,S} {12,S} +5 *5 C u0 p0 c0 {1,D} {2,S} {7,S} +6 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} +7 *4 C u0 p0 c0 {4,S} {5,S} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C7H7-3 +multiplicity 2 +1 *1 C u1 p0 c0 {2,D} {8,S} +2 *4 C u0 p0 c0 {1,D} {7,S} {11,S} +3 *5 C u0 p0 c0 {4,S} {5,D} {9,S} +4 *2 C u0 p0 c0 {3,S} {6,D} {10,S} +5 *7 C u0 p0 c0 {3,D} {7,S} {12,S} +6 *3 C u0 p0 c0 {4,D} {7,S} {13,S} +7 *6 C u0 p0 c0 {2,S} {5,S} {6,S} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} + +C7H7-4 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,D} {8,S} +2 *2 C u1 p0 c0 {1,S} {7,S} {10,S} +3 *7 C u0 p0 c0 {1,D} {6,S} {9,S} +4 *4 C u0 p0 c0 {5,D} {6,S} {11,S} +5 *1 C u0 p0 c0 {4,D} {7,S} {12,S} +6 *6 C u0 p0 c0 {3,S} {4,S} {7,S} {13,S} +7 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} + +C7H7-5 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,D} {8,S} +2 *2 C u1 p0 c0 {1,S} {7,S} {9,S} +3 *4 C u0 p0 c0 {1,D} {6,S} {10,S} +4 C u0 p0 c0 {5,D} {6,S} {11,S} +5 C u0 p0 c0 {4,D} {7,S} {12,S} +6 *1 C u0 p0 c0 {3,S} {4,S} {7,S} {13,S} +7 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} + +C7H7-6 +multiplicity 2 +1 *1 C u1 p0 c0 {3,S} {5,S} {8,S} +2 *2 C u0 p0 c0 {4,S} {6,D} {9,S} +3 *4 C u0 p0 c0 {1,S} {4,D} {10,S} +4 *5 C u0 p0 c0 {2,S} {3,D} {11,S} +5 C u0 p0 c0 {1,S} {7,D} {12,S} +6 *3 C u0 p0 c0 {2,D} {7,S} {13,S} +7 C u0 p0 c0 {5,D} {6,S} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} + +C7H7-7 +multiplicity 2 +1 *7 C u0 p0 c0 {2,D} {3,S} {10,S} +2 *5 C u0 p0 c0 {1,D} {4,S} {9,S} +3 *6 C u0 p0 c0 {1,S} {5,D} {8,S} +4 *2 C u1 p0 c0 {2,S} {7,S} {11,S} +5 *4 C u0 p0 c0 {3,D} {6,S} {7,S} +6 *1 C u0 p0 c0 {5,S} {7,S} {12,S} {13,S} +7 *3 C u0 p0 c0 {4,S} {5,S} {6,S} {14,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} + +C7H7-8 +multiplicity 2 +1 *1 C u1 p0 c0 {7,S} {8,S} {9,S} +2 *7 C u0 p0 c0 {3,D} {5,S} {12,S} +3 *5 C u0 p0 c0 {2,D} {4,S} {11,S} +4 *2 C u0 p0 c0 {3,S} {6,D} {13,S} +5 *6 C u0 p0 c0 {2,S} {7,D} {10,S} +6 *3 C u0 p0 c0 {4,D} {7,S} {14,S} +7 *4 C u0 p0 c0 {1,S} {5,D} {6,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} + diff --git a/input/kinetics/families/Intra_R_Add_Endocyclic/training/reactions.py b/input/kinetics/families/Intra_R_Add_Endocyclic/training/reactions.py index 1860623215..d91964bc2f 100755 --- a/input/kinetics/families/Intra_R_Add_Endocyclic/training/reactions.py +++ b/input/kinetics/families/Intra_R_Add_Endocyclic/training/reactions.py @@ -1985,3 +1985,1227 @@ """, ) +entry( + index = 83, + label = "C6H7-7 <=> C6H7-8", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.18e+11, 's^-1'), n=0.17, Ea=(4.4, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], + title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = 'Energy & Fuels', + volume = '32(3)', + pages = '3920-3934', + year = '2018', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: Fulvene_H +Taken from entry: C5H5CH2-1 <=> biring1 +""", +) + +entry( + index = 84, + label = "C6H7-9 <=> C6H7-10", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.51e+11, 's^-1'), n=0.41, Ea=(16.7, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], + title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = 'Energy & Fuels', + volume = '32(3)', + pages = '3920-3934', + year = '2018', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: Fulvene_H +Taken from entry: biring1 <=> cyC6H7 +""", +) + +entry( + index = 85, + label = "C10H9-31 <=> C10H9-32", + degeneracy = 2.0, + kinetics = Arrhenius(A=(8.89e+11, 's^-1'), n=0.12, Ea=(9.6, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], + title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = 'Energy & Fuels', + volume = '32(3)', + pages = '3920-3934', + year = '2018', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: naphthalene_H +Taken from entry: adducta <=> prod1 +""", +) + +entry( + index = 86, + label = "C10H9-33 <=> C10H9-34", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.73e+11, 's^-1'), n=0.31, Ea=(22.9, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], + title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = 'Energy & Fuels', + volume = '32(3)', + pages = '3920-3934', + year = '2018', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: naphthalene_H +Taken from entry: prod1 <=> prod2 +""", +) + +entry( + index = 87, + label = "C10H9-35 <=> C10H9-36", + degeneracy = 4.0, + kinetics = Arrhenius(A=(4.14e+11, 's^-1'), n=0.34, Ea=(11.9, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], + title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = 'Energy & Fuels', + volume = '32(3)', + pages = '3920-3934', + year = '2018', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: naphthalene_H +Taken from entry: prod2 <=> prod3 +""", +) + +entry( + index = 88, + label = "C10H9-37 <=> C10H9-38", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.79e+11, 's^-1'), n=0.33, Ea=(10.5, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], + title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = 'Energy & Fuels', + volume = '32(3)', + pages = '3920-3934', + year = '2018', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: naphthalene_H +Taken from entry: prod3 <=> prod4 +""", +) + +entry( + index = 89, + label = "C10H9-39 <=> C10H9-30", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.42e+11, 's^-1'), n=0.22, Ea=(4.8, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], + title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = 'Energy & Fuels', + volume = '32(3)', + pages = '3920-3934', + year = '2018', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: naphthalene_H +Taken from entry: prod5 <=> prod4 +""", +) + +entry( + index = 90, + label = "C10H11-3 <=> C10H11-4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.89e+11, 's^-1'), n=0.29, Ea=(15.4, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], + title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = 'Energy & Fuels', + volume = '32(3)', + pages = '3920-3934', + year = '2018', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: C10H11 +Taken from entry: adductd <=> pdt7 +""", +) + +entry( + index = 91, + label = "C10H11-5 <=> C10H11-6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.51e+11, 's^-1'), n=0.58, Ea=(29.1, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], + title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = 'Energy & Fuels', + volume = '32(3)', + pages = '3920-3934', + year = '2018', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: C10H11 +Taken from entry: pdt7 <=> pdt8 +""", +) + +entry( + index = 92, + label = "C10H11-7 <=> C10H11-8", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.39e+10, 's^-1'), n=0.91, Ea=(36.4, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], + title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = 'Energy & Fuels', + volume = '32(3)', + pages = '3920-3934', + year = '2018', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: C10H11 +Taken from entry: pdt8 <=> pdt9 +""", +) + +entry( + index = 93, + label = "C10H11-9 <=> C10H11-10", + degeneracy = 2.0, + kinetics = Arrhenius(A=(6.25e+09, 's^-1'), n=0.76, Ea=(6.2, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], + title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = 'Energy & Fuels', + volume = '32(3)', + pages = '3920-3934', + year = '2018', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: C10H11 +Taken from entry: pdt9 <=> pdt10bis +""", +) + +entry( + index = 94, + label = "C10H11-11 <=> C10H11-12", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.43e+11, 's^-1'), n=0.21, Ea=(8.5, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], + title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = 'Energy & Fuels', + volume = '32(3)', + pages = '3920-3934', + year = '2018', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: C10H11 +Taken from entry: adducte <=> pdt7 +""", +) + +entry( + index = 95, + label = "C10H11-13 <=> C10H11-14", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.76e+10, 's^-1'), n=0.78, Ea=(24.5, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], + title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = 'Energy & Fuels', + volume = '32(3)', + pages = '3920-3934', + year = '2018', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: C10H11 +Taken from entry: pdt10bis <=> pdt12 +""", +) + +entry( + index = 96, + label = "C10H11-15 <=> C10H11-16", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.02e+11, 's^-1'), n=0.85, Ea=(46.1, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], + title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = 'Energy & Fuels', + volume = '32(3)', + pages = '3920-3934', + year = '2018', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: C10H11 +Taken from entry: adductd <=> pdt14 +""", +) + +entry( + index = 97, + label = "C10H11-17 <=> C10H11-18", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.29e+09, 's^-1'), n=1.04, Ea=(31.2, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], + title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = 'Energy & Fuels', + volume = '32(3)', + pages = '3920-3934', + year = '2018', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: C10H11 +Taken from entry: pdt15 <=> pdt16 +""", +) + +entry( + index = 98, + label = "C10H11-19 <=> C10H11-20", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.47e+10, 's^-1'), n=0.79, Ea=(29, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], + title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = 'Energy & Fuels', + volume = '32(3)', + pages = '3920-3934', + year = '2018', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: C10H11 +Taken from entry: pdt17 <=> pdt18 +""", +) + +entry( + index = 99, + label = "C10H11-21 <=> C10H11-22", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.69e+11, 's^-1'), n=0.22, Ea=(40, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], + title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = 'Energy & Fuels', + volume = '32(3)', + pages = '3920-3934', + year = '2018', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: C10H11 +Taken from entry: pdt18 <=> pdt19 +""", +) + +entry( + index = 100, + label = "C10H11-23 <=> C10H11-24", + degeneracy = 2.0, + kinetics = Arrhenius(A=(7.9e+10, 's^-1'), n=0.29, Ea=(21.1, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], + title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = 'Energy & Fuels', + volume = '32(3)', + pages = '3920-3934', + year = '2018', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: C10H11 +Taken from entry: pdt20 <=> pdt21 +""", +) + +entry( + index = 101, + label = "C10H11-25 <=> C10H11-26", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.19e+11, 's^-1'), n=0.08, Ea=(16.7, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], + title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = 'Energy & Fuels', + volume = '32(3)', + pages = '3920-3934', + year = '2018', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: C10H11 +Taken from entry: pdt14 <=> pdt23 +""", +) + +entry( + index = 102, + label = "C10H11-27 <=> C10H11-28", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.27e+10, 's^-1'), n=1.01, Ea=(40.7, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], + title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = 'Energy & Fuels', + volume = '32(3)', + pages = '3920-3934', + year = '2018', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: C10H11 +Taken from entry: pdt23 <=> pdt9 +""", +) + +entry( + index = 103, + label = "C10H11-29 <=> C10H11-30", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.48e+11, 's^-1'), n=0.26, Ea=(7.2, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], + title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = 'Energy & Fuels', + volume = '32(3)', + pages = '3920-3934', + year = '2018', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: C10H11 +Taken from entry: pdt17 <=> pdt24 +""", +) + +entry( + index = 104, + label = "C10H11-31 <=> C10H11-32", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.43e+12, 's^-1'), n=0.31, Ea=(18.2, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], + title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = 'Energy & Fuels', + volume = '32(3)', + pages = '3920-3934', + year = '2018', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: C10H11 +Taken from entry: pdt24 <=> pdt28 +""", +) + +entry( + index = 105, + label = "C10H11-33 <=> C10H11-34", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+11, 's^-1'), n=0.41, Ea=(32.4, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], + title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = 'Energy & Fuels', + volume = '32(3)', + pages = '3920-3934', + year = '2018', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: C10H11 +Taken from entry: pdt25 <=> pdt32 +""", +) + +entry( + index = 106, + label = "C10H11-35 <=> C10H11-36", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.16e+10, 's^-1'), n=0.2, Ea=(24.2, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], + title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = 'Energy & Fuels', + volume = '32(3)', + pages = '3920-3934', + year = '2018', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: C10H11 +Taken from entry: pdt33 <=> pdt29 +""", +) + +entry( + index = 107, + label = "C10H11-37 <=> C10H11-38", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.38e+09, 's^-1'), n=1.08, Ea=(42.3, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], + title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = 'Energy & Fuels', + volume = '32(3)', + pages = '3920-3934', + year = '2018', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: C10H11 +Taken from entry: pdt39 <=> pdt33 +""", +) + +entry( + index = 108, + label = "C10H11-39 <=> C10H11-40", + degeneracy = 2.0, + kinetics = Arrhenius(A=(5.51e+11, 's^-1'), n=0.28, Ea=(12.9, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], + title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = 'Energy & Fuels', + volume = '32(3)', + pages = '3920-3934', + year = '2018', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: C10H11 +Taken from entry: pdt14 <=> pdt57 +""", +) + +entry( + index = 109, + label = "C10H11-41 <=> C10H11-42", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.75e+11, 's^-1'), n=0.44, Ea=(18.7, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], + title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = 'Energy & Fuels', + volume = '32(3)', + pages = '3920-3934', + year = '2018', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: C10H11 +Taken from entry: pdt57 <=> pdt12 +""", +) + +entry( + index = 110, + label = "C7H9-11 <=> C7H9-12", + degeneracy = 2.0, + kinetics = Arrhenius(A=(4.69e+11, 's^-1'), n=0.24, Ea=(4.6, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], + title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = 'Energy & Fuels', + volume = '32(3)', + pages = '3920-3934', + year = '2018', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: vinylCPD_H +Taken from entry: addA <=> product1 +""", +) + +entry( + index = 111, + label = "C7H9-13 <=> C7H9-14", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.21e+11, 's^-1'), n=0.46, Ea=(16.2, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], + title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = 'Energy & Fuels', + volume = '32(3)', + pages = '3920-3934', + year = '2018', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: vinylCPD_H +Taken from entry: product1 <=> product2 +""", +) + +entry( + index = 112, + label = "C7H9-15 <=> C7H9-16", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2.52e+11, 's^-1'), n=0.16, Ea=(10, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], + title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = 'Energy & Fuels', + volume = '32(3)', + pages = '3920-3934', + year = '2018', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: vinylCPD_H +Taken from entry: addB <=> product3 +""", +) + +entry( + index = 113, + label = "C7H9-17 <=> C7H9-18", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.56e+11, 's^-1'), n=0.55, Ea=(26.5, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], + title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = 'Energy & Fuels', + volume = '32(3)', + pages = '3920-3934', + year = '2018', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: vinylCPD_H +Taken from entry: product3 <=> product4 +""", +) + +entry( + index = 114, + label = "C7H9-19 <=> C7H9-20", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.77e+10, 's^-1'), n=0.87, Ea=(35, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], + title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = 'Energy & Fuels', + volume = '32(3)', + pages = '3920-3934', + year = '2018', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: vinylCPD_H +Taken from entry: addC <=> product16 +""", +) + +entry( + index = 115, + label = "C7H9-21 <=> C7H9-22", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.17e+10, 's^-1'), n=0.34, Ea=(31.2, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], + title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = 'Energy & Fuels', + volume = '32(3)', + pages = '3920-3934', + year = '2018', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: vinylCPD_H +Taken from entry: addC <=> product6 +""", +) + +entry( + index = 116, + label = "C7H9-23 <=> C7H9-24", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.37e+11, 's^-1'), n=0.73, Ea=(25.5, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], + title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = 'Energy & Fuels', + volume = '32(3)', + pages = '3920-3934', + year = '2018', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: vinylCPD_H +Taken from entry: product6 <=> product5 +""", +) + +entry( + index = 117, + label = "C7H9-25 <=> C7H9-26", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.01e+11, 's^-1'), n=0.59, Ea=(21.3, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], + title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = 'Energy & Fuels', + volume = '32(3)', + pages = '3920-3934', + year = '2018', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: vinylCPD_H +Taken from entry: product8 <=> product9 +""", +) + +entry( + index = 118, + label = "C7H9-27 <=> C7H9-28", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.56e+10, 's^-1'), n=1.17, Ea=(48.6, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], + title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = 'Energy & Fuels', + volume = '32(3)', + pages = '3920-3934', + year = '2018', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: vinylCPD_H +Taken from entry: product10 <=> product11 +""", +) + +entry( + index = 119, + label = "C7H9-29 <=> C7H9-30", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.12e+11, 's^-1'), n=0.26, Ea=(22.8, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], + title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = 'Energy & Fuels', + volume = '32(3)', + pages = '3920-3934', + year = '2018', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: vinylCPD_H +Taken from entry: product11 <=> product12 +""", +) + +entry( + index = 120, + label = "C7H9-31 <=> C7H9-32", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.98e+11, 's^-1'), n=0.06, Ea=(19.3, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], + title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = 'Energy & Fuels', + volume = '32(3)', + pages = '3920-3934', + year = '2018', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: vinylCPD_H +Taken from entry: addB <=> product17 +""", +) + +entry( + index = 121, + label = "C7H9-33 <=> C7H9-34", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.29e+12, 's^-1'), n=0.15, Ea=(2.8, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], + title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = 'Energy & Fuels', + volume = '32(3)', + pages = '3920-3934', + year = '2018', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: vinylCPD_H +Taken from entry: product18 <=> product19 +""", +) + +entry( + index = 122, + label = "C7H9-35 <=> C7H9-36", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.58e+12, 's^-1'), n=0.31, Ea=(16, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], + title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = 'Energy & Fuels', + volume = '32(3)', + pages = '3920-3934', + year = '2018', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: vinylCPD_H +Taken from entry: product19 <=> product20 +""", +) + +entry( + index = 123, + label = "C7H9-37 <=> C7H9-38", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.41e+11, 's^-1'), n=0.2, Ea=(46.8, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], + title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = 'Energy & Fuels', + volume = '32(3)', + pages = '3920-3934', + year = '2018', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: vinylCPD_H +Taken from entry: product21 <=> product23 +""", +) + +entry( + index = 124, + label = "C7H9-39 <=> C7H9-40", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.18e+11, 's^-1'), n=0.82, Ea=(22.4, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], + title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = 'Energy & Fuels', + volume = '32(3)', + pages = '3920-3934', + year = '2018', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: vinylCPD_H +Taken from entry: product23 <=> product24 +""", +) + +entry( + index = 125, + label = "C7H9-41 <=> C7H9-42", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.95e+10, 's^-1'), n=1.05, Ea=(39.9, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], + title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = 'Energy & Fuels', + volume = '32(3)', + pages = '3920-3934', + year = '2018', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: vinylCPD_H +Taken from entry: product25 <=> product26 +""", +) + +entry( + index = 126, + label = "C7H9-43 <=> C7H9-44", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.81e+10, 's^-1'), n=0.91, Ea=(32, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], + title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = 'Energy & Fuels', + volume = '32(3)', + pages = '3920-3934', + year = '2018', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: vinylCPD_H +Taken from entry: product26 <=> product11 +""", +) + +entry( + index = 127, + label = "C7H9-45 <=> C7H9-46", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.11e+10, 's^-1'), n=0.18, Ea=(66.6, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], + title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = 'Energy & Fuels', + volume = '32(3)', + pages = '3920-3934', + year = '2018', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: vinylCPD_H +Taken from entry: product22 <=> product29 +""", +) + +entry( + index = 128, + label = "C7H7 <=> C7H7-2", + degeneracy = 7.0, + kinetics = Arrhenius(A=(1.56e+13, 's^-1'), n=0, Ea=(43.5, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], + title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = 'Energy & Fuels', + volume = '32(3)', + pages = '3920-3934', + year = '2018', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: vinylCPD_H +Taken from entry: product33 <=> product34 +""", +) + +entry( + index = 129, + label = "C7H9-47 <=> C7H9-48", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.51e+10, 's^-1'), n=0.25, Ea=(4.6, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], + title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = 'Energy & Fuels', + volume = '32(3)', + pages = '3920-3934', + year = '2018', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: vinylCPD_H +Taken from entry: product35 <=> product36 +""", +) + +entry( + index = 130, + label = "C7H9-49 <=> C7H9-50", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.4e+12, 's^-1'), n=0.39, Ea=(16, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], + title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = 'Energy & Fuels', + volume = '32(3)', + pages = '3920-3934', + year = '2018', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: vinylCPD_H +Taken from entry: product36 <=> product37 +""", +) + +entry( + index = 131, + label = "C7H7-3 <=> C7H7-4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.32e+11, 's^-1'), n=0.3, Ea=(8.6, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], + title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = 'Energy & Fuels', + volume = '32(3)', + pages = '3920-3934', + year = '2018', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: vinylCPD_H +Taken from entry: product44 <=> product45 +""", +) + +entry( + index = 132, + label = "C7H7-5 <=> C7H7-6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.84e+11, 's^-1'), n=0.66, Ea=(23.8, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], + title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = 'Energy & Fuels', + volume = '32(3)', + pages = '3920-3934', + year = '2018', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: vinylCPD_H +Taken from entry: product45 <=> product33 +""", +) + +entry( + index = 133, + label = "C7H7-7 <=> C7H7-8", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.85e+11, 's^-1'), n=0.49, Ea=(3, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], + title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = 'Energy & Fuels', + volume = '32(3)', + pages = '3920-3934', + year = '2018', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: vinylCPD_H +Taken from entry: product46 <=> BENZYL +""", +) + diff --git a/input/kinetics/families/Intra_R_Add_Exocyclic/training/dictionary.txt b/input/kinetics/families/Intra_R_Add_Exocyclic/training/dictionary.txt index dfc33ef05d..a6ea2e3001 100644 --- a/input/kinetics/families/Intra_R_Add_Exocyclic/training/dictionary.txt +++ b/input/kinetics/families/Intra_R_Add_Exocyclic/training/dictionary.txt @@ -1030,3 +1030,89 @@ multiplicity 2 16 H u0 p0 c0 {7,S} 17 H u0 p0 c0 {4,S} +C10H11-7 +multiplicity 2 +1 *1 C u1 p0 c0 {2,S} {11,S} {12,S} +2 *4 C u0 p0 c0 {1,S} {4,D} {18,S} +3 *7 C u0 p0 c0 {4,S} {7,D} {16,S} +4 *6 C u0 p0 c0 {2,D} {3,S} {17,S} +5 C u0 p0 c0 {6,S} {8,D} {15,S} +6 *3 C u0 p0 c0 {5,S} {9,D} {13,S} +7 *5 C u0 p0 c0 {3,D} {9,S} {14,S} +8 C u0 p0 c0 {5,D} {10,S} {19,S} +9 *2 C u0 p0 c0 {6,D} {7,S} {10,S} +10 C u0 p0 c0 {8,S} {9,S} {20,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} + +C10H11-8 +multiplicity 2 +1 *7 C u0 p0 c0 {2,S} {7,D} {12,S} +2 *6 C u0 p0 c0 {1,S} {5,D} {13,S} +3 C u0 p0 c0 {4,D} {6,S} {11,S} +4 C u0 p0 c0 {3,D} {8,S} {14,S} +5 *4 C u0 p0 c0 {2,D} {9,S} {17,S} +6 *3 C u1 p0 c0 {3,S} {10,S} {15,S} +7 *5 C u0 p0 c0 {1,D} {10,S} {16,S} +8 C u0 p0 c0 {4,S} {10,S} {18,S} {19,S} +9 *1 C u0 p0 c0 {5,S} {10,S} {20,S} {21,S} +10 *2 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {9,S} + +C7H9-5 +multiplicity 2 +1 *1 C u1 p0 c0 {4,S} {10,S} {11,S} +2 *3 C u0 p0 c0 {3,D} {8,S} {9,S} +3 *2 C u0 p0 c0 {2,D} {5,S} {15,S} +4 *4 C u0 p0 c0 {1,S} {7,D} {16,S} +5 *5 C u0 p0 c0 {3,S} {6,D} {13,S} +6 *7 C u0 p0 c0 {5,D} {7,S} {12,S} +7 *6 C u0 p0 c0 {4,D} {6,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} + +C7H9-6 +multiplicity 2 +1 *3 C u1 p0 c0 {7,S} {8,S} {9,S} +2 *7 C u0 p0 c0 {3,S} {5,D} {10,S} +3 *6 C u0 p0 c0 {2,S} {4,D} {11,S} +4 *4 C u0 p0 c0 {3,D} {6,S} {13,S} +5 *5 C u0 p0 c0 {2,D} {7,S} {12,S} +6 *1 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} +7 *2 C u0 p0 c0 {1,S} {5,S} {6,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + diff --git a/input/kinetics/families/Intra_R_Add_Exocyclic/training/reactions.py b/input/kinetics/families/Intra_R_Add_Exocyclic/training/reactions.py index 4095e7118e..0400f6cc7d 100644 --- a/input/kinetics/families/Intra_R_Add_Exocyclic/training/reactions.py +++ b/input/kinetics/families/Intra_R_Add_Exocyclic/training/reactions.py @@ -500,3 +500,99 @@ """, ) +entry( + index = 25, + label = "C10H9 <=> C10H9-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.3e+12, 's^-1'), n=0.45, Ea=(25.6, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], + title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = 'Energy & Fuels', + volume = '32(3)', + pages = '3920-3934', + year = '2018', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: naphthalene_H +Taken from entry: prod2 <=> prod5 +""", +) + +entry( + index = 26, + label = "C10H11-7 <=> C10H11-8", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.36e+10, 's^-1'), n=0.44, Ea=(32.2, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], + title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = 'Energy & Fuels', + volume = '32(3)', + pages = '3920-3934', + year = '2018', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: C10H11 +Taken from entry: pdt16 <=> pdt17 +""", +) + +entry( + index = 27, + label = "C10H11-5 <=> C10H11-6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.02e+11, 's^-1'), n=0.79, Ea=(35.3, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], + title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = 'Energy & Fuels', + volume = '32(3)', + pages = '3920-3934', + year = '2018', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: C10H11 +Taken from entry: pdt55 <=> pdt58 +""", +) + +entry( + index = 28, + label = "C7H9-5 <=> C7H9-6", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.95e+10, 's^-1'), n=0.53, Ea=(31.5, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], + title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = 'Energy & Fuels', + volume = '32(3)', + pages = '3920-3934', + year = '2018', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Calculations done at CBS-QB3 level of theory +From kinetics library: vinylCPD_H +Taken from entry: product16 <=> product5 +""", +) + From 102eeb437410bf58bc34c0c904ce428e3abbcd7a Mon Sep 17 00:00:00 2001 From: alongd Date: Tue, 29 May 2018 15:52:26 -0400 Subject: [PATCH 088/203] Updated collision rate violators in GlarborgNS library --- input/kinetics/libraries/Sulfur/GlarborgNS/reactions.py | 8 +++++--- 1 file changed, 5 insertions(+), 3 deletions(-) diff --git a/input/kinetics/libraries/Sulfur/GlarborgNS/reactions.py b/input/kinetics/libraries/Sulfur/GlarborgNS/reactions.py index eeda1522da..8fdda052e5 100644 --- a/input/kinetics/libraries/Sulfur/GlarborgNS/reactions.py +++ b/input/kinetics/libraries/Sulfur/GlarborgNS/reactions.py @@ -82,9 +82,9 @@ label = "S + NO <=> SNO", degeneracy = 1, kinetics = Troe( - arrheniusHigh = Arrhenius(A=(3.4e+13, 's^-1'), n=0.24, Ea=(0, 'cal/mol'), T0=(1, 'K')), + arrheniusHigh = Arrhenius(A=(1.3e+14, 'cm^3/(mol*s)'), n=0.24, Ea=(0, 'cal/mol'), T0=(300, 'K')), arrheniusLow = Arrhenius( - A = (2.2e+15, 'cm^3/(mol*s)'), + A = (2.2e+15, 'cm^6/(mol^2*s)'), n = 0, Ea = (-1870, 'cal/mol'), T0 = (1, 'K'), @@ -96,7 +96,7 @@ ), longDesc = u""" -[262] +https://doi.org/10.1063/1.1806419 """, ) @@ -120,6 +120,8 @@ longDesc = u""" [263,268] +[263] is https://doi.org/10.5194/acp-4-1461-2004, where the rate is only given at 250-300K +[268] is https://doi.org/10.1063/1.447287, where the rate is only given at 250-445K """, ) From fb67110e61a53e9921b438ed2be7985fe4959c28 Mon Sep 17 00:00:00 2001 From: alongd Date: Tue, 29 May 2018 16:25:53 -0400 Subject: [PATCH 089/203] Minor: style change in primaryN library for readability --- .../primaryNitrogenLibrary/LowT/reactions.py | 18 ++++++++++++------ 1 file changed, 12 insertions(+), 6 deletions(-) diff --git a/input/kinetics/libraries/primaryNitrogenLibrary/LowT/reactions.py b/input/kinetics/libraries/primaryNitrogenLibrary/LowT/reactions.py index f1819cf905..283d0aa384 100644 --- a/input/kinetics/libraries/primaryNitrogenLibrary/LowT/reactions.py +++ b/input/kinetics/libraries/primaryNitrogenLibrary/LowT/reactions.py @@ -12,7 +12,8 @@ index = 1, label = "N2O + OH <=> N2 + HO2", degeneracy = 1, - kinetics = Arrhenius(A=(2.87e+08, 'cm^3/(mol*s)'), n=0, Ea=(20436, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(1000, 'K')), + kinetics = Arrhenius(A=(2.87e+08, 'cm^3/(mol*s)'), n=0, Ea=(20436, 'cal/mol'), T0=(1, 'K'), + Tmin=(300, 'K'), Tmax=(1000, 'K')), shortDesc = u"""[Lin1996b]""", longDesc = u""" @@ -27,7 +28,8 @@ index = 2, label = "N2H4 + NO3 <=> HONO + N2H3O", degeneracy = 1, - kinetics = Arrhenius(A=(1.10e+18, 'cm^3/(mol*s)'), n=-1.84, Ea=(-642, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(1000, 'K')), + kinetics = Arrhenius(A=(1.10e+18, 'cm^3/(mol*s)'), n=-1.84, Ea=(-642, 'cal/mol'), T0=(1, 'K'), + Tmin=(300, 'K'), Tmax=(1000, 'K')), shortDesc = u"""[Lin2014b]""", longDesc = u""" @@ -53,7 +55,8 @@ index = 3, label = "N2H3 + NO2 <=> N2H2 + HONO", degeneracy = 1, - kinetics = Arrhenius(A=(4.99e+46, 'cm^3/(mol*s)'), n=-11.8, Ea=(6055, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(800, 'K')), + kinetics = Arrhenius(A=(4.99e+46, 'cm^3/(mol*s)'), n=-11.8, Ea=(6055, 'cal/mol'), T0=(1, 'K'), + Tmin=(300, 'K'), Tmax=(800, 'K')), shortDesc = u"""[Lin2014b]""", longDesc = u""" @@ -68,7 +71,8 @@ index = 4, label = "N2H3 + NO2 <=> N2H2 + HNO2", degeneracy = 1, - kinetics = Arrhenius(A=(4.07e+08, 'cm^3/(mol*s)'), n=0.5, Ea=(-2395, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(1500, 'K')), + kinetics = Arrhenius(A=(4.07e+08, 'cm^3/(mol*s)'), n=0.5, Ea=(-2395, 'cal/mol'), T0=(1, 'K'), + Tmin=(300, 'K'), Tmax=(1500, 'K')), shortDesc = u"""[Lin2014b]""", longDesc = u""" @@ -83,7 +87,8 @@ index = 5, label = "N2H3 + NO2 <=> N2H3O + NO", degeneracy = 1, - kinetics = Arrhenius(A=(1.08e+20, 'cm^3/(mol*s)'), n=-2.9, Ea=(792.3, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(1000, 'K')), + kinetics = Arrhenius(A=(1.08e+20, 'cm^3/(mol*s)'), n=-2.9, Ea=(792.3, 'cal/mol'), T0=(1, 'K'), + Tmin=(300, 'K'), Tmax=(1000, 'K')), shortDesc = u"""[Lin2014b]""", longDesc = u""" @@ -98,7 +103,8 @@ index = 6, label = "HCO + HNO <=> HNOH + CO", degeneracy = 1, - kinetics = Arrhenius(A=(2.16e+08, 'cm^3/(mol*s)'), n=1.19, Ea=(914, 'cal/mol'), T0=(1, 'K'), Tmin=(400, 'K'), Tmax=(1000, 'K')), + kinetics = Arrhenius(A=(2.16e+08, 'cm^3/(mol*s)'), n=1.19, Ea=(914, 'cal/mol'), T0=(1, 'K'), + Tmin=(400, 'K'), Tmax=(1000, 'K')), shortDesc = u"""[Lin2004]""", longDesc = u""" From f1bb5c186093414b1e79d534cf620c4159aa4cce Mon Sep 17 00:00:00 2001 From: alongd Date: Tue, 29 May 2018 16:26:13 -0400 Subject: [PATCH 090/203] Added CN + NCO <=> NCN + CO to primaryN --- .../primaryNitrogenLibrary/LowT/reactions.py | 14 ++++++++++++++ 1 file changed, 14 insertions(+) diff --git a/input/kinetics/libraries/primaryNitrogenLibrary/LowT/reactions.py b/input/kinetics/libraries/primaryNitrogenLibrary/LowT/reactions.py index 283d0aa384..210c727f0d 100644 --- a/input/kinetics/libraries/primaryNitrogenLibrary/LowT/reactions.py +++ b/input/kinetics/libraries/primaryNitrogenLibrary/LowT/reactions.py @@ -115,3 +115,17 @@ """, ) +entry( + index = 61, + label = "CN + NCO <=> NCN + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.29e+13, 'cm^3/(mol*s)'), n=0.155, Ea=(129, 'cal/mol'), T0=(1, 'K'), + Tmin=(200, 'K'), Tmax=(1000, 'K')), + shortDesc = u"""[Lin2009b]""", + longDesc = +u""" +Several levels of theory were used: +G2M//B3LYP/6-311+G(d), QCISD(T)/6-311+G(3df)//QCISD/6-311+G(d), CCSD(T)/6-311+G(3df)//CCSD/6-311+G(d), +CASPT2(10,10)/6-311+G(d)//CAS(10,10)/6-311+G(d). +""", +) From 67a47264be23d0efc41ebf51033e747b657285c8 Mon Sep 17 00:00:00 2001 From: alongd Date: Mon, 4 Jun 2018 15:49:32 -0400 Subject: [PATCH 091/203] Added S to multiplebond_intra in Intra_R_Add_Endocyclic S4d,S6d,S6dd added --- input/kinetics/families/Intra_R_Add_Endocyclic/groups.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py b/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py index 77d63ab35f..405a4746b9 100644 --- a/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py +++ b/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py @@ -32,8 +32,8 @@ label = "multiplebond_intra", group = """ -1 *2 [Cd,Ct,Cb,Cbf,CO,CS,Cdd,N] u0 {2,[D,T,B]} -2 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {1,[D,T,B]} +1 *2 [Cd,Ct,Cb,Cbf,CO,CS,Cdd,N,S4d,S6d,S6dd] u0 {2,[D,T,B]} +2 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {1,[D,T,B]} """, kinetics = None, ) From 44db717f8760bda675bdc3abc001a23e154cc0df Mon Sep 17 00:00:00 2001 From: Max Liu Date: Mon, 11 Jun 2018 14:25:07 -0400 Subject: [PATCH 092/203] Change order of unit tests for travis build For some reason, the generatePairs unit test fails if the database test is run first. This doesn't seem to make any sense, but switching the order fixes it, so we're going to do that for now. --- .travis.yml | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/.travis.yml b/.travis.yml index af22c92e59..bea8d47c1a 100644 --- a/.travis.yml +++ b/.travis.yml @@ -30,8 +30,9 @@ install: - make script: + - make test-unittests + - make test-functional - make test-database - - make test-all after_success: - cd $TRAVIS_BUILD_DIR From 76a058f74dc00f1c47941b9d388a52fd7fde40d5 Mon Sep 17 00:00:00 2001 From: Te-Chun Chu Date: Wed, 16 May 2018 16:50:54 -0400 Subject: [PATCH 093/203] Add training reaction on C3H3OO surface 1. C3H3O2(II) <=> C3H2OOH calculated by Jim on 05/30/2017, CBS-QB3 with hindered rotor consideration 2. C3H3+O2 <=> C3H3O2(I) Fitted TST rate from Hahn et al. Faraday Discuss., 2001, 119, 79-100 Figure 4 3. C3H3+O2 <=> C3H3O2(II) Fitted TST rate from Hahn et al. Faraday Discuss., 2001, 119, 79-100 Figure 4 --- .../R_Recombination/training/dictionary.txt | 23 ++++++++ .../R_Recombination/training/reactions.py | 54 +++++++++++++++++++ .../intra_H_migration/training/dictionary.txt | 22 ++++++++ .../intra_H_migration/training/reactions.py | 15 ++++++ 4 files changed, 114 insertions(+) diff --git a/input/kinetics/families/R_Recombination/training/dictionary.txt b/input/kinetics/families/R_Recombination/training/dictionary.txt index ed0ac35d50..ce385a0897 100644 --- a/input/kinetics/families/R_Recombination/training/dictionary.txt +++ b/input/kinetics/families/R_Recombination/training/dictionary.txt @@ -987,3 +987,26 @@ C9H8-3 15 H u0 p0 c0 {9,S} 16 H u0 p0 c0 {7,S} 17 H u0 p0 c0 {6,S} + +C3H3O2 +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 *2 O u0 p2 c0 {1,S} {5,S} +3 C u0 p0 c0 {4,T} {6,S} +4 C u0 p0 c0 {3,T} {5,S} +5 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} + +C3H3O2-2 +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 *2 O u0 p2 c0 {1,S} {5,S} +3 C u0 p0 c0 {4,D} {5,D} +4 C u0 p0 c0 {3,D} {6,S} {7,S} +5 *1 C u0 p0 c0 {2,S} {3,D} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} + diff --git a/input/kinetics/families/R_Recombination/training/reactions.py b/input/kinetics/families/R_Recombination/training/reactions.py index 3200c47b7b..68135a14ba 100644 --- a/input/kinetics/families/R_Recombination/training/reactions.py +++ b/input/kinetics/families/R_Recombination/training/reactions.py @@ -764,3 +764,57 @@ Taken from entry: C9H7_19 + H_15 <=> indene_25 """, ) +entry( + index = 52, + label = "C3H3 + O2 <=> C3H3O2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (47800, 'cm^3/(mol*s)'), + n = 2.243, + Ea = (-1.064, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + reference = Article( + authors = ['Hahn, D. K.', 'Klippenstein, S. J.', 'Miller, J. A.'], + title = u'A theoretical analysis of the reaction between propargyl and molecular oxygen', + journal = 'Faraday Discussions', + volume = '119 (0)', + pages = '79-100', + year = '2002', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +approximate QCISD(T,Full)/6-311&&G(3df,2pd)//B3LYP +""", +) + +entry( + index = 53, + label = "C3H3-2 + O2 <=> C3H3O2-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (8270, 'cm^3/(mol*s)'), + n = 2.525, + Ea = (1.989, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + reference = Article( + authors = ['Hahn, D. K.', 'Klippenstein, S. J.', 'Miller, J. A.'], + title = u'A theoretical analysis of the reaction between propargyl and molecular oxygen', + journal = 'Faraday Discussions', + volume = '119 (0)', + pages = '79-100', + year = '2002', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +approximate QCISD(T,Full)/6-311&&G(3df,2pd)//B3LYP +""", +) + diff --git a/input/kinetics/families/intra_H_migration/training/dictionary.txt b/input/kinetics/families/intra_H_migration/training/dictionary.txt index 1704ef0e7b..72cf52a75b 100644 --- a/input/kinetics/families/intra_H_migration/training/dictionary.txt +++ b/input/kinetics/families/intra_H_migration/training/dictionary.txt @@ -4702,3 +4702,25 @@ multiplicity 2 24 H u0 p0 c0 {9,S} 25 H u0 p0 c0 {9,S} +C3H3O2 +multiplicity 2 +1 *1 O u1 p2 c0 {2,S} +2 *4 O u0 p2 c0 {1,S} {5,S} +3 *5 C u0 p0 c0 {4,D} {5,D} +4 *2 C u0 p0 c0 {3,D} {6,S} {7,S} +5 *6 C u0 p0 c0 {2,S} {3,D} {8,S} +6 *3 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} + +C3H3O2-2 +multiplicity 2 +1 *2 O u0 p2 c0 {2,S} {6,S} +2 *5 O u0 p2 c0 {1,S} {5,S} +3 *1 C u1 p0 c0 {4,D} {7,S} +4 *4 C u0 p0 c0 {3,D} {5,D} +5 *6 C u0 p0 c0 {2,S} {4,D} {8,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {5,S} + diff --git a/input/kinetics/families/intra_H_migration/training/reactions.py b/input/kinetics/families/intra_H_migration/training/reactions.py index d17c4fd3ef..f4e00742ba 100644 --- a/input/kinetics/families/intra_H_migration/training/reactions.py +++ b/input/kinetics/families/intra_H_migration/training/reactions.py @@ -2171,3 +2171,18 @@ Reported A factor from article is multiplied by degeneracy because article A-factors are normalized """, ) + +entry( + index = 118, + label = "C3H3O2 <=> C3H3O2-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.427, 's^-1'), n=3.311, Ea=(30.765, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""""", + longDesc = +u""" +Quantum chemistry calculations at the CBS-QB3 level with 1D rotor consideration +Jim Chu's calculation +""", +) + From 726b8764a08cccecbfde3c69f4c0e353bf5da428 Mon Sep 17 00:00:00 2001 From: Te-Chun Chu Date: Wed, 16 May 2018 17:10:35 -0400 Subject: [PATCH 094/203] Add training reactions of C3H3 + C3H3 and H recombination MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit 1. C3H3+C3H3 <=> three C6H6 products, Phys. Chem. Chem. Phys., 2007, 9, 4259–4268, Georgievskii et al. 2. C3H3 + H <=> propyne and allene, J. Phys. Chem. A 2007, 111, 3789-3801, Harding et al. --- .../R_Recombination/training/dictionary.txt | 60 ++++++++ .../R_Recombination/training/reactions.py | 136 ++++++++++++++++++ 2 files changed, 196 insertions(+) diff --git a/input/kinetics/families/R_Recombination/training/dictionary.txt b/input/kinetics/families/R_Recombination/training/dictionary.txt index ce385a0897..977fe39641 100644 --- a/input/kinetics/families/R_Recombination/training/dictionary.txt +++ b/input/kinetics/families/R_Recombination/training/dictionary.txt @@ -1010,3 +1010,63 @@ multiplicity 2 7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {5,S} +C3H4 +1 C u0 p0 c0 {2,T} {4,S} +2 C u0 p0 c0 {1,T} {3,S} +3 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *2 H u0 p0 c0 {3,S} + +C3H4-2 +1 C u0 p0 c0 {2,D} {3,D} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 *1 C u0 p0 c0 {1,D} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 H u0 p0 c0 {3,S} + +C6H6 +1 C u0 p0 c0 {3,D} {5,D} +2 C u0 p0 c0 {4,D} {6,D} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 *1 C u0 p0 c0 {1,D} {6,S} {11,S} +6 *2 C u0 p0 c0 {2,D} {5,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} + +C6H6-2 +1 C u0 p0 c0 {2,T} {7,S} +2 C u0 p0 c0 {1,T} {6,S} +3 C u0 p0 c0 {4,D} {5,D} +4 C u0 p0 c0 {3,D} {8,S} {9,S} +5 *2 C u0 p0 c0 {3,D} {6,S} {10,S} +6 *1 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} + +C6H6-3 +1 C u0 p0 c0 {3,T} {7,S} +2 C u0 p0 c0 {4,T} {8,S} +3 C u0 p0 c0 {1,T} {5,S} +4 C u0 p0 c0 {2,T} {6,S} +5 *1 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +6 *2 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} + diff --git a/input/kinetics/families/R_Recombination/training/reactions.py b/input/kinetics/families/R_Recombination/training/reactions.py index 68135a14ba..adfe638041 100644 --- a/input/kinetics/families/R_Recombination/training/reactions.py +++ b/input/kinetics/families/R_Recombination/training/reactions.py @@ -818,3 +818,139 @@ """, ) +entry( + index = 54, + label = "C3H3 + H <=> C3H4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.398e+13, 'cm^3/(mol*s)'), + n = 0.102, + Ea = (-130.54, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 4, + reference = Article( + authors = ['Harding, L. B.', 'Klippenstein, S. J.', 'Georgievskii, Y.'], + title = u'On the Combination Reactions of Hydrogen Atoms with Resonance-Stabilized Hydrocarbon Radicals', + journal = 'The Journal of Physical Chemistry A', + volume = '111 (19)', + pages = '3789-3801', + year = '2007', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +CASPT2/cc-pvdz (VRC-TST) +""", +) + +entry( + index = 55, + label = "C3H3-2 + H <=> C3H4-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.048e+13, 'cm^3/(mol*s)'), + n = 0.206, + Ea = (-724.19, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 4, + reference = Article( + authors = ['Harding, L. B.', 'Klippenstein, S. J.', 'Georgievskii, Y.'], + title = u'On the Combination Reactions of Hydrogen Atoms with Resonance-Stabilized Hydrocarbon Radicals', + journal = 'The Journal of Physical Chemistry A', + volume = '111 (19)', + pages = '3789-3801', + year = '2007', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +CASPT2/cc-pvdz (VRC-TST) +""", +) + +entry( + index = 56, + label = "C3H3-2 + C3H3-2 <=> C6H6", + degeneracy = 0.5, + kinetics = Arrhenius( + A = (4.288e+09, 'cm^3/(mol*s)'), + n = 0.795, + Ea = (-4303.6, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 4, + reference = Article( + authors = ['Georgievskii, Y.', 'Miller, J. A.', 'Klippenstein, S. J.'], + title = u'Association rate constants for reactions between resonance-stabilized radicals: C3H3 + C3H3, C3H3 + C3H5, and C3H5 + C3H5', + journal = 'Physical Chemistry Chemical Physics', + volume = '9 (31)', + pages = '4259-4268', + year = '2007', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +CASPT2/cc-pvdz (VRC-TST) +""", +) + +entry( + index = 57, + label = "C3H3 + C3H3-2 <=> C6H6-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.307e+12, 'cm^3/(mol*s)'), + n = 0.192, + Ea = (-2807, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 4, + reference = Article( + authors = ['Georgievskii, Y.', 'Miller, J. A.', 'Klippenstein, S. J.'], + title = u'Association rate constants for reactions between resonance-stabilized radicals: C3H3 + C3H3, C3H3 + C3H5, and C3H5 + C3H5', + journal = 'Physical Chemistry Chemical Physics', + volume = '9 (31)', + pages = '4259-4268', + year = '2007', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +CASPT2/cc-pvdz (VRC-TST) +""", +) + +entry( + index = 58, + label = "C3H3 + C3H3 <=> C6H6-3", + degeneracy = 0.5, + kinetics = Arrhenius( + A = (2.945e+13, 'cm^3/(mol*s)'), + n = -0.278, + Ea = (-1268.8, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 4, + reference = Article( + authors = ['Georgievskii, Y.', 'Miller, J. A.', 'Klippenstein, S. J.'], + title = u'Association rate constants for reactions between resonance-stabilized radicals: C3H3 + C3H3, C3H3 + C3H5, and C3H5 + C3H5', + journal = 'Physical Chemistry Chemical Physics', + volume = '9 (31)', + pages = '4259-4268', + year = '2007', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +CASPT2/cc-pvdz (VRC-TST) +""", +) + + From c1e4a56f1ed570f1e5974ec12c83a97721ede24c Mon Sep 17 00:00:00 2001 From: Te-Chun Chu Date: Wed, 16 May 2018 17:24:52 -0400 Subject: [PATCH 095/203] Add training reactions of C3H3+H2 H-abstraction MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit C3H3+H2 <=> propyne or allene+H, both directions Molecular information from J. Phys. Chem. A 2011, 115, 14209–14214, Narendrapurapu et al. TST calculation done by CanTherm --- .../H_Abstraction/training/reactions.py | 110 ++++++++++++++++++ 1 file changed, 110 insertions(+) diff --git a/input/kinetics/families/H_Abstraction/training/reactions.py b/input/kinetics/families/H_Abstraction/training/reactions.py index 7355ddca29..36fa8bfb25 100644 --- a/input/kinetics/families/H_Abstraction/training/reactions.py +++ b/input/kinetics/families/H_Abstraction/training/reactions.py @@ -4543,3 +4543,113 @@ rank=1, shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", ) + +entry( + index = 1559, + label = "C3H3-2 + H2 <=> C3H4 + H", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.056, 'cm^3/(mol*s)'), + n = 3.503, + Ea = (15.039, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 2, + reference = Article( + authors = ['Narendrapurapu, B. S.', 'Simmonett, A. C.', 'Schaefer, H. F.', 'Miller, J. A.', 'Klippenstein, S. J.'], + title = u'Combustion Chemistry: Important Features of the C3H5 Potential Energy Surface, Including Allyl Radical, Propargyl + H2, Allene + H, and Eight Transition States', + journal = 'The Journal of Physical Chemistry A', + volume = '115 (49)', + pages = '14209-14214', + year = '2011', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Accurate geometries are obtained using coupled cluster theory with single, double, and perturbative triple excitations [CCSD(T)] combined with Dunning’s correlation consistent quadruple-ζ basis set cc pVQZ. The energies for these stationary points are then refined by a systematic series of computations, within the focal point scheme, using the cc-pVXZ (X = D, T, Q, 5, 6) basis sets and correlation treatments as extensive as coupled cluster with full single, double, and triple excitation and perturbative quadruple excitations [CCSDT(Q)]. TST rates calculated in CanTherm +""", +) + + +entry( + index = 1560, + label = "C3H3 + H2 <=> C3H4-1 + H", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (0.07496, 'cm^3/(mol*s)'), + n = 3.944, + Ea = (16.255, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 2, + reference = Article( + authors = ['Narendrapurapu, B. S.', 'Simmonett, A. C.', 'Schaefer, H. F.', 'Miller, J. A.', 'Klippenstein, S. J.'], + title = u'Combustion Chemistry: Important Features of the C3H5 Potential Energy Surface, Including Allyl Radical, Propargyl + H2, Allene + H, and Eight Transition States', + journal = 'The Journal of Physical Chemistry A', + volume = '115 (49)', + pages = '14209-14214', + year = '2011', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Accurate geometries are obtained using coupled cluster theory with single, double, and perturbative triple excitations [CCSD(T)] combined with Dunning’s correlation consistent quadruple-ζ basis set cc pVQZ. The energies for these stationary points are then refined by a systematic series of computations, within the focal point scheme, using the cc-pVXZ (X = D, T, Q, 5, 6) basis sets and correlation treatments as extensive as coupled cluster with full single, double, and triple excitation and perturbative quadruple excitations [CCSDT(Q)]. TST rates calculated in CanTherm +""", +) + +entry( + index = 1561, + label = "C3H4 + H <=> H2 + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (196.3, 'cm^3/(mol*s)'), + n = 3.47, + Ea = (3.214, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 2, + reference = Article( + authors = ['Narendrapurapu, B. S.', 'Simmonett, A. C.', 'Schaefer, H. F.', 'Miller, J. A.', 'Klippenstein, S. J.'], + title = u'Combustion Chemistry: Important Features of the C3H5 Potential Energy Surface, Including Allyl Radical, Propargyl + H2, Allene + H, and Eight Transition States', + journal = 'The Journal of Physical Chemistry A', + volume = '115 (49)', + pages = '14209-14214', + year = '2011', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Accurate geometries are obtained using coupled cluster theory with single, double, and perturbative triple excitations [CCSD(T)] combined with Dunning’s correlation consistent quadruple-ζ basis set cc pVQZ. The energies for these stationary points are then refined by a systematic series of computations, within the focal point scheme, using the cc-pVXZ (X = D, T, Q, 5, 6) basis sets and correlation treatments as extensive as coupled cluster with full single, double, and triple excitation and perturbative quadruple excitations [CCSDT(Q)]. TST rates calculated in CanTherm +""", +) + +entry( + index = 1562, + label = "C3H4-1 + H <=> H2 + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (14.13, 'cm^3/(mol*s)'), + n = 3.852, + Ea = (3.502, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 2, + reference = Article( + authors = ['Narendrapurapu, B. S.', 'Simmonett, A. C.', 'Schaefer, H. F.', 'Miller, J. A.', 'Klippenstein, S. J.'], + title = u'Combustion Chemistry: Important Features of the C3H5 Potential Energy Surface, Including Allyl Radical, Propargyl + H2, Allene + H, and Eight Transition States', + journal = 'The Journal of Physical Chemistry A', + volume = '115 (49)', + pages = '14209-14214', + year = '2011', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +Accurate geometries are obtained using coupled cluster theory with single, double, and perturbative triple excitations [CCSD(T)] combined with Dunning’s correlation consistent quadruple-ζ basis set cc pVQZ. The energies for these stationary points are then refined by a systematic series of computations, within the focal point scheme, using the cc-pVXZ (X = D, T, Q, 5, 6) basis sets and correlation treatments as extensive as coupled cluster with full single, double, and triple excitation and perturbative quadruple excitations [CCSDT(Q)]. TST rates calculated in CanTherm +""", +) + From 94f661ac566e1b88a5048fe907cfbb392e9d2d69 Mon Sep 17 00:00:00 2001 From: Te-Chun Chu Date: Wed, 16 May 2018 22:07:15 -0400 Subject: [PATCH 096/203] Add training reactions on CH3CO surface 1. H + CH2CO <=> CH3CO 2. H + CH2CO <=> CH2CHO, both directions 3. CH3 + CO <=> CH3CO 4. CH3CO <=> CH3 + CO From J. Phys. Chem. A 2006, 110, 5772-5781, Senosiain et al. --- .../R_Addition_COm/training/dictionary.txt | 20 +++++ .../R_Addition_COm/training/reactions.py | 49 ++++++++++++ .../training/dictionary.txt | 42 ++++++++++ .../training/reactions.py | 76 +++++++++++++++++++ 4 files changed, 187 insertions(+) diff --git a/input/kinetics/families/R_Addition_COm/training/dictionary.txt b/input/kinetics/families/R_Addition_COm/training/dictionary.txt index e69de29bb2..af324d5f25 100644 --- a/input/kinetics/families/R_Addition_COm/training/dictionary.txt +++ b/input/kinetics/families/R_Addition_COm/training/dictionary.txt @@ -0,0 +1,20 @@ +CH3 +multiplicity 2 +1 *2 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CO +1 *1 C u0 p1 c-1 {2,T} +2 *3 O u0 p1 c+1 {1,T} + +C2H3O +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u1 p0 c0 {1,S} {6,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *3 O u0 p2 c0 {2,D} + diff --git a/input/kinetics/families/R_Addition_COm/training/reactions.py b/input/kinetics/families/R_Addition_COm/training/reactions.py index f896816906..6f26045dda 100644 --- a/input/kinetics/families/R_Addition_COm/training/reactions.py +++ b/input/kinetics/families/R_Addition_COm/training/reactions.py @@ -7,3 +7,52 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ +entry( + index = 1, + label = "CH3 + CO <=> C2H3O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.634e+07, 'cm^3/(mol*s)'), + n = 1.512, + Ea = (6.013, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + reference = Article( + authors = ['Senosiain, J. P.', 'Klippenstein, S. J.', 'Miller, J. A.'], + title = u'Pathways and Rate Coefficients for the Decomposition of Vinoxy and Acetyl Radicals', + journal = 'The Journal of Physical Chemistry A', + volume = '110 (17)', + pages = '5772-5781', + year = '2006', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +RQCISD(T)/cc-pV∞Z //UQCISD/UB3LYP +""", +) + +entry( + index = 2, + label = "C2H3O <=> CO + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.07e+12, 's^-1'), n=0.63, Ea=(70698, 'J/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['Senosiain, J. P.', 'Klippenstein, S. J.', 'Miller, J. A.'], + title = u'Pathways and Rate Coefficients for the Decomposition of Vinoxy and Acetyl Radicals', + journal = 'The Journal of Physical Chemistry A', + volume = '110 (17)', + pages = '5772-5781', + year = '2006', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +RQCISD(T)/cc-pV∞Z //UQCISD/UB3LYP +""", +) + diff --git a/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt b/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt index f3065f84c1..85507a2909 100644 --- a/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt +++ b/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt @@ -6047,3 +6047,45 @@ multiplicity 2 2 *2 S u1 p1 c0 {1,S} {3,D} 3 O u0 p2 c0 {2,D} 4 H u0 p0 c0 {1,S} + +C2H2O-2 +1 *1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *2 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 O u0 p2 c0 {2,D} + +C2H3O +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u1 p0 c0 {1,S} {6,D} +3 *3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u0 p2 c0 {2,D} + +C2H3O-2 +multiplicity 2 +1 *2 C u1 p0 c0 {2,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {4,S} +3 O u0 p2 c0 {2,D} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} + +C2H3O-3 +multiplicity 2 +1 *2 O u1 p2 c0 {3,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 *1 C u0 p0 c0 {1,S} {2,D} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} + +C2H2O-3 +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} + diff --git a/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py b/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py index 00c14be47d..8c84e24d31 100644 --- a/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py +++ b/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py @@ -2986,3 +2986,79 @@ The sum-over-states rate was taken here. """, ) +entry( + index = 186, + label = "H + C2H2O-2 <=> C2H3O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.82e-16, 'cm^3/(molecule*s)'), + n = 1.61, + Ea = (10992, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 3, + reference = Article( + authors = ['Senosiain, J. P.', 'Klippenstein, S. J.', 'Miller, J. A.'], + title = u'Pathways and Rate Coefficients for the Decomposition of Vinoxy and Acetyl Radicals', + journal = 'The Journal of Physical Chemistry A', + volume = '110 (17)', + pages = '5772-5781', + year = '2006', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +RQCISD(T)/cc-pV∞Z //UQCISD/UB3LYP +""", +) + +entry( + index = 187, + label = "H + C2H2O <=> C2H3O-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.3e-15, 'cm^3/(molecule*s)'), + n = 1.43, + Ea = (25318, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 3, + reference = Article( + authors = ['Senosiain, J. P.', 'Klippenstein, S. J.', 'Miller, J. A.'], + title = u'Pathways and Rate Coefficients for the Decomposition of Vinoxy and Acetyl Radicals', + journal = 'The Journal of Physical Chemistry A', + volume = '110 (17)', + pages = '5772-5781', + year = '2006', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +RQCISD(T)/cc-pV∞Z //UQCISD/UB3LYP +""", +) + +entry( + index = 188, + label = "C2H3O-3 <=> C2H2O-3 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.43e+15, 's^-1'), n=-0.15, Ea=(190834, 'J/mol'), T0=(1, 'K')), + rank = 3, + reference = Article( + authors = ['Senosiain, J. P.', 'Klippenstein, S. J.', 'Miller, J. A.'], + title = u'Pathways and Rate Coefficients for the Decomposition of Vinoxy and Acetyl Radicals', + journal = 'The Journal of Physical Chemistry A', + volume = '110 (17)', + pages = '5772-5781', + year = '2006', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +RQCISD(T)/cc-pV∞Z //UQCISD/UB3LYP +""", +) + From d94b8254d615e550fd0af5d27c09cacbc2bf41dc Mon Sep 17 00:00:00 2001 From: Te-Chun Chu Date: Wed, 16 May 2018 22:17:55 -0400 Subject: [PATCH 097/203] Add training reaction of C4H3 dissociation 1. H + C4H2 <=> i-C4H3 2. H + C4H2 <=> n-C4H3 From J. Phys. Chem. A 2005, 109, 4285-4295, Klippenstein et al. --- .../training/dictionary.txt | 36 ++++++++++++ .../training/reactions.py | 56 +++++++++++++++++++ 2 files changed, 92 insertions(+) diff --git a/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt b/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt index 85507a2909..2e2b6614a4 100644 --- a/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt +++ b/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt @@ -6089,3 +6089,39 @@ C2H2O-3 4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {3,S} +C4H2 +1 *1 C u0 p0 c0 {3,T} {5,S} +2 C u0 p0 c0 {4,T} {6,S} +3 *2 C u0 p0 c0 {1,T} {4,S} +4 C u0 p0 c0 {2,T} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +C4H3 +multiplicity 2 +1 C u0 p0 c0 {2,T} {5,S} +2 C u0 p0 c0 {1,T} {3,S} +3 *2 C u1 p0 c0 {2,S} {4,D} +4 *1 C u0 p0 c0 {3,D} {6,S} {7,S} +5 H u0 p0 c0 {1,S} +6 *3 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} + +C4H2-2 +1 *2 C u0 p0 c0 {3,T} {5,S} +2 C u0 p0 c0 {4,T} {6,S} +3 *1 C u0 p0 c0 {1,T} {4,S} +4 C u0 p0 c0 {2,T} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +C4H3-2 +multiplicity 2 +1 C u0 p0 c0 {3,T} {5,S} +2 *2 C u1 p0 c0 {4,D} {6,S} +3 C u0 p0 c0 {1,T} {4,S} +4 *1 C u0 p0 c0 {2,D} {3,S} {7,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {4,S} + diff --git a/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py b/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py index 8c84e24d31..7aaeaf3d55 100644 --- a/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py +++ b/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py @@ -3062,3 +3062,59 @@ """, ) +entry( + index = 189, + label = "H + C4H2 <=> C4H3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (7.16e-14, 'cm^3/(molecule*s)'), + n = 1.119, + Ea = (1.672, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + reference = Article( + authors = ['Klippenstein, S. J.', 'Miller, J. A.'], + title = u'The Addition of Hydrogen Atoms to Diacetylene and the Heats of Formation of i-C4H3 and n-C4H3', + journal = 'The Journal of Physical Chemistry A', + volume = '109 (19)', + pages = '4285-4295', + year = '2005', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +The restricted QCISD(T)/∞ barrier heights//B3LYP/6-311++G(d,p) +These QCISD(T) calculations employed the correlation-consistent, polarized-valence, triple-ú (cc-pvtz) and quadruple-ú (cc-pvqz) basis sets and were extrapolated to the infinite basis-set limit via the expression +""", +) + +entry( + index = 190, + label = "H + C4H2-2 <=> C4H3-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.35e-14, 'cm^3/(molecule*s)'), + n = 1.305, + Ea = (5.018, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + reference = Article( + authors = ['Klippenstein, S. J.', 'Miller, J. A.'], + title = u'The Addition of Hydrogen Atoms to Diacetylene and the Heats of Formation of i-C4H3 and n-C4H3', + journal = 'The Journal of Physical Chemistry A', + volume = '109 (19)', + pages = '4285-4295', + year = '2005', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +The restricted QCISD(T)/∞ barrier heights//B3LYP/6-311++G(d,p) +These QCISD(T) calculations employed the correlation-consistent, polarized-valence, triple-ú (cc-pvtz) and quadruple-ú (cc-pvqz) basis sets and were extrapolated to the infinite basis-set limit via the expression +""", +) + From bdba550f80d06cff0bde016166649385e1d8c4ec Mon Sep 17 00:00:00 2001 From: Te-Chun Chu Date: Wed, 16 May 2018 23:07:36 -0400 Subject: [PATCH 098/203] Add training reactions on C4H5 surface From Phys.Chem.Chem.Phys.,2017,19,14543, Ribeiro et al. CCSD(T)-F12//B2PLYPD3 --- .../training/dictionary.txt | 96 ++++ .../training/reactions.py | 88 ++++ .../training/dictionary.txt | 148 ++++++ .../training/reactions.py | 440 ++++++++++++++++++ .../intra_H_migration/training/dictionary.txt | 96 ++++ .../intra_H_migration/training/reactions.py | 175 +++++++ 6 files changed, 1043 insertions(+) diff --git a/input/kinetics/families/Intra_R_Add_Endocyclic/training/dictionary.txt b/input/kinetics/families/Intra_R_Add_Endocyclic/training/dictionary.txt index 981ded2905..0094d3fe6f 100755 --- a/input/kinetics/families/Intra_R_Add_Endocyclic/training/dictionary.txt +++ b/input/kinetics/families/Intra_R_Add_Endocyclic/training/dictionary.txt @@ -5277,3 +5277,99 @@ multiplicity 2 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {6,S} +C4H5 +multiplicity 2 +1 *2 C u0 p0 c0 {2,D} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,D} {6,S} {7,S} +3 C u0 p0 c0 {4,D} {8,S} {9,S} +4 *1 C u1 p0 c0 {1,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C4H5-2 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,D} +3 *2 C u1 p0 c0 {1,S} {2,S} {7,S} +4 C u0 p0 c0 {2,D} {8,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +C4H5-3 +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {4,D} {8,S} {9,S} +3 *1 C u1 p0 c0 {1,S} {4,D} +4 *2 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} + +C4H5-4 +multiplicity 2 +1 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {4,D} +4 *2 C u1 p0 c0 {1,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} + +C4H5-5 +multiplicity 2 +1 C u0 p0 c0 {3,D} {5,S} {6,S} +2 *2 C u1 p0 c0 {3,S} {4,S} {7,S} +3 *3 C u0 p0 c0 {1,D} {2,S} {4,S} +4 *1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +C4H5-6 +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {4,D} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u1 p0 c0 {4,S} {7,S} {8,S} +4 *2 C u0 p0 c0 {1,D} {3,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +C4H5-7 +multiplicity 2 +1 *2 C u1 p0 c0 {2,D} {4,S} +2 *3 C u0 p0 c0 {1,D} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *1 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +C4H5-8 +multiplicity 2 +1 *2 C u0 p0 c0 {2,T} {3,S} +2 *3 C u0 p0 c0 {1,T} {4,S} +3 *1 C u1 p0 c0 {1,S} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + diff --git a/input/kinetics/families/Intra_R_Add_Endocyclic/training/reactions.py b/input/kinetics/families/Intra_R_Add_Endocyclic/training/reactions.py index d91964bc2f..7d685a1912 100755 --- a/input/kinetics/families/Intra_R_Add_Endocyclic/training/reactions.py +++ b/input/kinetics/families/Intra_R_Add_Endocyclic/training/reactions.py @@ -3209,3 +3209,91 @@ """, ) +entry( + index = 134, + label = "C4H5 <=> C4H5-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.605e+12, 's^-1'), n=0.275, Ea=(32.899, 'kcal/mol'), T0=(1, 'K')), + rank = 2, + reference = Article( + authors = ['Ribeiro, J. M.', 'Mebel, A. M.'], + title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = 'Physical Chemistry Chemical Physics', + volume = '19 (22)', + pages = '14543-14554', + year = '2017', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ +""", +) + +entry( + index = 135, + label = "C4H5-3 <=> C4H5-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.631e+12, 's^-1'), n=0.216, Ea=(46.951, 'kcal/mol'), T0=(1, 'K')), + rank = 2, + reference = Article( + authors = ['Ribeiro, J. M.', 'Mebel, A. M.'], + title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = 'Physical Chemistry Chemical Physics', + volume = '19 (22)', + pages = '14543-14554', + year = '2017', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ +""", +) + +entry( + index = 136, + label = "C4H5-5 <=> C4H5-6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.403e+13, 's^-1'), n=0.233, Ea=(17.146, 'kcal/mol'), T0=(1, 'K')), + rank = 2, + reference = Article( + authors = ['Ribeiro, J. M.', 'Mebel, A. M.'], + title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = 'Physical Chemistry Chemical Physics', + volume = '19 (22)', + pages = '14543-14554', + year = '2017', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ +""", +) + +entry( + index = 137, + label = "C4H5-7 <=> C4H5-8", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.114e+13, 's^-1'), n=0.256, Ea=(8.237, 'kcal/mol'), T0=(1, 'K')), + rank = 2, + reference = Article( + authors = ['Ribeiro, J. M.', 'Mebel, A. M.'], + title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = 'Physical Chemistry Chemical Physics', + volume = '19 (22)', + pages = '14543-14554', + year = '2017', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ +""", +) + diff --git a/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt b/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt index 2e2b6614a4..75905c5520 100644 --- a/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt +++ b/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt @@ -6125,3 +6125,151 @@ multiplicity 2 6 H u0 p0 c0 {2,S} 7 *3 H u0 p0 c0 {4,S} +C4H4-5 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,D} +2 C u0 p0 c0 {1,S} {3,D} {5,S} +3 C u0 p0 c0 {1,S} {2,D} {6,S} +4 *1 C u0 p0 c0 {1,D} {7,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} + +C4H5-3 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {2,S} {3,D} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +C4H4-6 +1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 *1 C u0 p0 c0 {1,S} {3,D} {5,S} +3 *2 C u0 p0 c0 {1,S} {2,D} {6,S} +4 C u0 p0 c0 {1,D} {7,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} + +C4H5-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 *2 C u1 p0 c0 {1,S} {2,S} {7,S} +4 C u0 p0 c0 {2,D} {8,S} {9,S} +5 H u0 p0 c0 {1,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +C4H4-7 +1 C u0 p0 c0 {3,D} {5,S} {6,S} +2 C u0 p0 c0 {4,D} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,D} {4,D} +4 *2 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C4H5-5 +multiplicity 2 +1 *1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {6,S} {7,S} +3 C u0 p0 c0 {4,D} {8,S} {9,S} +4 *2 C u1 p0 c0 {1,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C4H5-6 +multiplicity 2 +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {6,S} {7,S} +3 *1 C u0 p0 c0 {4,D} {8,S} {9,S} +4 *2 C u1 p0 c0 {1,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} + +C4H5-7 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 *1 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 *2 C u1 p0 c0 {2,D} {9,S} +5 H u0 p0 c0 {1,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +C4H5-8 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,D} {5,S} +2 *1 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 *2 C u1 p0 c0 {2,D} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +C4H5-9 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} + +C4H4-8 +1 *1 C u0 p0 c0 {3,D} {5,S} {6,S} +2 C u0 p0 c0 {4,D} {7,S} {8,S} +3 *2 C u0 p0 c0 {1,D} {4,D} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C4H5-10 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,D} {8,S} {9,S} +3 *2 C u1 p0 c0 {1,S} {4,D} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} + +C4H5-11 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *2 C u1 p0 c0 {1,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {3,T} {9,S} +5 H u0 p0 c0 {1,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} + diff --git a/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py b/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py index 7aaeaf3d55..f6f2f5c0c0 100644 --- a/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py +++ b/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py @@ -3118,3 +3118,443 @@ """, ) +entry( + index = 191, + label = "C4H4-5 + H <=> C4H5-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.802e+09, 'cm^3/(mol*s)'), + n = 1.467, + Ea = (0.65, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 2, + reference = Article( + authors = ['Ribeiro, J. M.', 'Mebel, A. M.'], + title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = 'Physical Chemistry Chemical Physics', + volume = '19 (22)', + pages = '14543-14554', + year = '2017', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ +""", +) + +entry( + index = 192, + label = "C4H4-6 + H <=> C4H5-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.644e+09, 'cm^3/(mol*s)'), + n = 1.533, + Ea = (1.858, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 2, + reference = Article( + authors = ['Ribeiro, J. M.', 'Mebel, A. M.'], + title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = 'Physical Chemistry Chemical Physics', + volume = '19 (22)', + pages = '14543-14554', + year = '2017', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ +""", +) + +entry( + index = 193, + label = "C4H4-7 + H <=> C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.246e+09, 'cm^3/(mol*s)'), + n = 1.429, + Ea = (3.987, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 2, + reference = Article( + authors = ['Ribeiro, J. M.', 'Mebel, A. M.'], + title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = 'Physical Chemistry Chemical Physics', + volume = '19 (22)', + pages = '14543-14554', + year = '2017', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ +""", +) + +entry( + index = 194, + label = "C4H4-3 + H <=> C4H5-6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.156e+09, 'cm^3/(mol*s)'), + n = 1.502, + Ea = (2.371, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 2, + reference = Article( + authors = ['Ribeiro, J. M.', 'Mebel, A. M.'], + title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = 'Physical Chemistry Chemical Physics', + volume = '19 (22)', + pages = '14543-14554', + year = '2017', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ +""", +) + +entry( + index = 195, + label = "C4H4-2 + H <=> C4H5-7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.642e+08, 'cm^3/(mol*s)'), + n = 1.548, + Ea = (4.546, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 2, + reference = Article( + authors = ['Ribeiro, J. M.', 'Mebel, A. M.'], + title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = 'Physical Chemistry Chemical Physics', + volume = '19 (22)', + pages = '14543-14554', + year = '2017', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ +""", +) + +entry( + index = 196, + label = "C2H2 + C2H3 <=> C4H5-8", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.168e+07, 'cm^3/(mol*s)'), + n = 1.997, + Ea = (5.452, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 2, + reference = Article( + authors = ['Ribeiro, J. M.', 'Mebel, A. M.'], + title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = 'Physical Chemistry Chemical Physics', + volume = '19 (22)', + pages = '14543-14554', + year = '2017', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ +""", +) + +entry( + index = 197, + label = "C4H4 + H <=> C4H5-9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.163e+09, 'cm^3/(mol*s)'), + n = 1.493, + Ea = (1.378, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 2, + reference = Article( + authors = ['Ribeiro, J. M.', 'Mebel, A. M.'], + title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = 'Physical Chemistry Chemical Physics', + volume = '19 (22)', + pages = '14543-14554', + year = '2017', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ +""", +) + +entry( + index = 198, + label = "C4H4-8 + H <=> C4H5-10", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.466e+09, 'cm^3/(mol*s)'), + n = 1.473, + Ea = (1.273, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 2, + reference = Article( + authors = ['Ribeiro, J. M.', 'Mebel, A. M.'], + title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = 'Physical Chemistry Chemical Physics', + volume = '19 (22)', + pages = '14543-14554', + year = '2017', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ +""", +) + +entry( + index = 199, + label = "C4H4-4 + H <=> C4H5-11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.726e+08, 'cm^3/(mol*s)'), + n = 1.617, + Ea = (4.056, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 2, + reference = Article( + authors = ['Ribeiro, J. M.', 'Mebel, A. M.'], + title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = 'Physical Chemistry Chemical Physics', + volume = '19 (22)', + pages = '14543-14554', + year = '2017', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ +""", +) + +entry( + index = 200, + label = "C4H5-3 <=> C4H4-5 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.385e+09, 's^-1'), n=1.347, Ea=(37.909, 'kcal/mol'), T0=(1, 'K')), + rank = 2, + reference = Article( + authors = ['Ribeiro, J. M.', 'Mebel, A. M.'], + title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = 'Physical Chemistry Chemical Physics', + volume = '19 (22)', + pages = '14543-14554', + year = '2017', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ +""", +) + +entry( + index = 201, + label = "C4H5-4 <=> C4H4-6 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.905e+11, 's^-1'), n=0.877, Ea=(54.203, 'kcal/mol'), T0=(1, 'K')), + rank = 2, + reference = Article( + authors = ['Ribeiro, J. M.', 'Mebel, A. M.'], + title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = 'Physical Chemistry Chemical Physics', + volume = '19 (22)', + pages = '14543-14554', + year = '2017', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ +""", +) + +entry( + index = 202, + label = "C4H5-5 <=> C4H4-7 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.575e+11, 's^-1'), n=0.753, Ea=(57.151, 'kcal/mol'), T0=(1, 'K')), + rank = 2, + reference = Article( + authors = ['Ribeiro, J. M.', 'Mebel, A. M.'], + title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = 'Physical Chemistry Chemical Physics', + volume = '19 (22)', + pages = '14543-14554', + year = '2017', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ +""", +) + +entry( + index = 203, + label = "C4H5-6 <=> C4H4-3 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.976e+12, 's^-1'), n=0.79, Ea=(47.629, 'kcal/mol'), T0=(1, 'K')), + rank = 2, + reference = Article( + authors = ['Ribeiro, J. M.', 'Mebel, A. M.'], + title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = 'Physical Chemistry Chemical Physics', + volume = '19 (22)', + pages = '14543-14554', + year = '2017', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ +""", +) + +entry( + index = 204, + label = "C4H5-7 <=> C4H4-2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.502e+09, 's^-1'), n=1.257, Ea=(39.226, 'kcal/mol'), T0=(1, 'K')), + rank = 2, + reference = Article( + authors = ['Ribeiro, J. M.', 'Mebel, A. M.'], + title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = 'Physical Chemistry Chemical Physics', + volume = '19 (22)', + pages = '14543-14554', + year = '2017', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ +""", +) + +entry( + index = 205, + label = "C4H5-8 <=> C2H2 + C2H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.898e+14, 's^-1'), n=0.366, Ea=(45.569, 'kcal/mol'), T0=(1, 'K')), + rank = 2, + reference = Article( + authors = ['Ribeiro, J. M.', 'Mebel, A. M.'], + title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = 'Physical Chemistry Chemical Physics', + volume = '19 (22)', + pages = '14543-14554', + year = '2017', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ +""", +) + +entry( + index = 206, + label = "C4H5-9 <=> C4H4 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.345e+09, 's^-1'), n=1.312, Ea=(45.774, 'kcal/mol'), T0=(1, 'K')), + rank = 2, + reference = Article( + authors = ['Ribeiro, J. M.', 'Mebel, A. M.'], + title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = 'Physical Chemistry Chemical Physics', + volume = '19 (22)', + pages = '14543-14554', + year = '2017', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ +""", +) +entry( + index = 207, + label = "C4H5-10 <=> C4H4-8 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.727e+09, 's^-1'), n=1.411, Ea=(56.058, 'kcal/mol'), T0=(1, 'K')), + rank = 2, + reference = Article( + authors = ['Ribeiro, J. M.', 'Mebel, A. M.'], + title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = 'Physical Chemistry Chemical Physics', + volume = '19 (22)', + pages = '14543-14554', + year = '2017', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ +""", +) + +entry( + index = 208, + label = "C4H5-11 <=> C4H4-4 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.246e+09, 's^-1'), n=1.319, Ea=(35.573, 'kcal/mol'), T0=(1, 'K')), + rank = 2, + reference = Article( + authors = ['Ribeiro, J. M.', 'Mebel, A. M.'], + title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = 'Physical Chemistry Chemical Physics', + volume = '19 (22)', + pages = '14543-14554', + year = '2017', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ +""", +) + diff --git a/input/kinetics/families/intra_H_migration/training/dictionary.txt b/input/kinetics/families/intra_H_migration/training/dictionary.txt index 72cf52a75b..e668cb84b9 100644 --- a/input/kinetics/families/intra_H_migration/training/dictionary.txt +++ b/input/kinetics/families/intra_H_migration/training/dictionary.txt @@ -4724,3 +4724,99 @@ multiplicity 2 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {5,S} +C4H5 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *5 C u0 p0 c0 {1,S} {3,D} {8,S} +3 *4 C u0 p0 c0 {2,D} {4,D} +4 *1 C u1 p0 c0 {3,D} {9,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} + +C4H5-2 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {4,D} {5,S} +2 *1 C u1 p0 c0 {1,S} {6,S} {7,S} +3 *2 C u0 p0 c0 {4,D} {8,S} {9,S} +4 *5 C u0 p0 c0 {1,D} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *3 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C4H5-3 +multiplicity 2 +1 *2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,D} {8,S} {9,S} +3 *1 C u1 p0 c0 {1,S} {4,D} +4 C u0 p0 c0 {2,D} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} + +C4H5-4 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {4,D} {5,S} +2 *1 C u1 p0 c0 {1,S} {6,S} {7,S} +3 C u0 p0 c0 {4,D} {8,S} {9,S} +4 C u0 p0 c0 {1,D} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C4H5-5 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *1 C u1 p0 c0 {1,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {3,T} {9,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} + +C4H5-6 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {9,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} + +C4H5-7 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 *2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 *1 C u1 p0 c0 {2,D} {9,S} +5 H u0 p0 c0 {1,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +C4H5-8 +multiplicity 2 +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {6,S} {7,S} +3 *2 C u0 p0 c0 {4,D} {8,S} {9,S} +4 *1 C u1 p0 c0 {1,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *3 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + diff --git a/input/kinetics/families/intra_H_migration/training/reactions.py b/input/kinetics/families/intra_H_migration/training/reactions.py index f4e00742ba..76046940d8 100644 --- a/input/kinetics/families/intra_H_migration/training/reactions.py +++ b/input/kinetics/families/intra_H_migration/training/reactions.py @@ -2186,3 +2186,178 @@ """, ) +entry( + index = 119, + label = "C4H5 <=> C4H5-2", + degeneracy = 3.0, + kinetics = Arrhenius(A=(3.992e-05, 's^-1'), n=4.805, Ea=(56.041, 'kcal/mol'), T0=(1, 'K')), + rank = 2, + reference = Article( + authors = ['Ribeiro, J. M.', 'Mebel, A. M.'], + title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = 'Physical Chemistry Chemical Physics', + volume = '19 (22)', + pages = '14543-14554', + year = '2017', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ +""", +) + +entry( + index = 120, + label = "C4H5-3 <=> C4H5-4", + degeneracy = 3.0, + kinetics = Arrhenius(A=(606700, 's^-1'), n=2.347, Ea=(51.259, 'kcal/mol'), T0=(1, 'K')), + rank = 2, + reference = Article( + authors = ['Ribeiro, J. M.', 'Mebel, A. M.'], + title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = 'Physical Chemistry Chemical Physics', + volume = '19 (22)', + pages = '14543-14554', + year = '2017', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ +""", +) + +entry( + index = 121, + label = "C4H5-5 <=> C4H5-6", + degeneracy = 2.0, + kinetics = Arrhenius(A=(5.471e+06, 's^-1'), n=1.841, Ea=(29.797, 'kcal/mol'), T0=(1, 'K')), + rank = 2, + reference = Article( + authors = ['Ribeiro, J. M.', 'Mebel, A. M.'], + title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = 'Physical Chemistry Chemical Physics', + volume = '19 (22)', + pages = '14543-14554', + year = '2017', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ +""", +) +entry( + index = 122, + label = "C4H5-7 <=> C4H5-8", + degeneracy = 1.0, + kinetics = Arrhenius(A=(481900, 's^-1'), n=2.375, Ea=(40.143, 'kcal/mol'), T0=(1, 'K')), + rank = 2, + reference = Article( + authors = ['Ribeiro, J. M.', 'Mebel, A. M.'], + title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = 'Physical Chemistry Chemical Physics', + volume = '19 (22)', + pages = '14543-14554', + year = '2017', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ +""", +) + +entry( + index = 123, + label = "C4H5-2 <=> C4H5", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.005931, 's^-1'), n=4.271, Ea=(56.912, 'kcal/mol'), T0=(1, 'K')), + rank = 2, + reference = Article( + authors = ['Ribeiro, J. M.', 'Mebel, A. M.'], + title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = 'Physical Chemistry Chemical Physics', + volume = '19 (22)', + pages = '14543-14554', + year = '2017', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ +""", +) + +entry( + index = 124, + label = "C4H5-4 <=> C4H5-3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.63e+08, 's^-1'), n=1.73, Ea=(49.649, 'kcal/mol'), T0=(1, 'K')), + rank = 2, + reference = Article( + authors = ['Ribeiro, J. M.', 'Mebel, A. M.'], + title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = 'Physical Chemistry Chemical Physics', + volume = '19 (22)', + pages = '14543-14554', + year = '2017', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ +""", +) + +entry( + index = 125, + label = "C4H5-6 <=> C4H5-5", + degeneracy = 3.0, + kinetics = Arrhenius(A=(5.11e+06, 's^-1'), n=1.95, Ea=(42.693, 'kcal/mol'), T0=(1, 'K')), + rank = 2, + reference = Article( + authors = ['Ribeiro, J. M.', 'Mebel, A. M.'], + title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = 'Physical Chemistry Chemical Physics', + volume = '19 (22)', + pages = '14543-14554', + year = '2017', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ +""", +) + +entry( + index = 126, + label = "C4H5-8 <=> C4H5-7", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2.189e+07, 's^-1'), n=1.951, Ea=(50.732, 'kcal/mol'), T0=(1, 'K')), + rank = 2, + reference = Article( + authors = ['Ribeiro, J. M.', 'Mebel, A. M.'], + title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = 'Physical Chemistry Chemical Physics', + volume = '19 (22)', + pages = '14543-14554', + year = '2017', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ +""", +) + From c70a4223227bc5a0ec43ebb87915c9c9f5ad82f3 Mon Sep 17 00:00:00 2001 From: Te-Chun Chu Date: Wed, 16 May 2018 23:29:04 -0400 Subject: [PATCH 099/203] Add training reaction of recombination to C4H6 isomers MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit 1. 2-C4H5+H <=> 2-Butyne 2. i-C4H5+H <=> 1,3-Butadiene 3. C3H3+CH3 <=> 1,2-Butadiene The rate of vinyl+vinyl <=> 1,3-C4H6 was calculated as well, but number was not reasonable From Combustion and Flame 184 (2017) 167–175, Huang et al. --- .../R_Recombination/training/dictionary.txt | 60 ++++++++++++++ .../R_Recombination/training/reactions.py | 80 +++++++++++++++++++ 2 files changed, 140 insertions(+) diff --git a/input/kinetics/families/R_Recombination/training/dictionary.txt b/input/kinetics/families/R_Recombination/training/dictionary.txt index 977fe39641..50ca17e834 100644 --- a/input/kinetics/families/R_Recombination/training/dictionary.txt +++ b/input/kinetics/families/R_Recombination/training/dictionary.txt @@ -1070,3 +1070,63 @@ C6H6-3 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {6,S} +C4H6 +1 C u0 p0 c0 {2,D} {3,D} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {4,S} {7,S} +4 *1 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +C4H5 +multiplicity 2 +1 * C u1 p0 c0 {2,D} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {4,D} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,D} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +C4H6-2 +1 C u0 p0 c0 {3,D} {5,S} {6,S} +2 C u0 p0 c0 {4,D} {7,S} {8,S} +3 C u0 p0 c0 {1,D} {4,S} {9,S} +4 *1 C u0 p0 c0 {2,D} {3,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 *2 H u0 p0 c0 {4,S} + +C4H5-2 +multiplicity 2 +1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 * C u1 p0 c0 {1,S} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +C4H6-3 +1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 *1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *2 H u0 p0 c0 {4,S} + diff --git a/input/kinetics/families/R_Recombination/training/reactions.py b/input/kinetics/families/R_Recombination/training/reactions.py index adfe638041..7d662adf06 100644 --- a/input/kinetics/families/R_Recombination/training/reactions.py +++ b/input/kinetics/families/R_Recombination/training/reactions.py @@ -953,4 +953,84 @@ """, ) +entry( + index = 59, + label = "CH3 + C3H3-2 <=> C4H6", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.705e+09, 'cm^3/(mol*s)'), + n = 1.07, + Ea = (-2.268, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 2, + reference = Article( + authors = ['Huang, C.', 'Yang, B.', 'Zhang, F.'], + title = u'Initiation mechanism of 1,3-butadiene combustion and its effect on soot precursors', + journal = 'Combustion and Flame', + volume = '184', + pages = '167-175', + year = '2017', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +CCSD(T)-F12/cc-pVTZ-F12//QCISD/6-311++G(2df,2p) +""", +) + +entry( + index = 60, + label = "C4H5 + H <=> C4H6-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.117e+14, 'cm^3/(mol*s)'), + n = -0.152, + Ea = (1.003, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 2, + reference = Article( + authors = ['Huang, C.', 'Yang, B.', 'Zhang, F.'], + title = u'Initiation mechanism of 1,3-butadiene combustion and its effect on soot precursors', + journal = 'Combustion and Flame', + volume = '184', + pages = '167-175', + year = '2017', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +CCSD(T)-F12/cc-pVTZ-F12//QCISD/6-311++G(2df,2p) +""", +) + +entry( + index = 61, + label = "C4H5-2 + H <=> C4H6-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.25e+14, 'cm^3/(mol*s)'), + n = -0.119, + Ea = (-1.012, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 2, + reference = Article( + authors = ['Huang, C.', 'Yang, B.', 'Zhang, F.'], + title = u'Initiation mechanism of 1,3-butadiene combustion and its effect on soot precursors', + journal = 'Combustion and Flame', + volume = '184', + pages = '167-175', + year = '2017', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +CCSD(T)-F12/cc-pVTZ-F12//QCISD/6-311++G(2df,2p) +""", +) From 27e06d78350436fef1f8f20c392da1c7f2f7a40f Mon Sep 17 00:00:00 2001 From: Te-Chun Chu Date: Thu, 17 May 2018 11:00:35 -0400 Subject: [PATCH 100/203] Add training reactions of C4H4, C4H6 H-abstraction Vinylacetylene + H/CH3 <=> C4H3(C#C[C]=C) + H2/CH4 1,2-Butadiene + H/CH3 <=> C4H5(C#C[CH]C) + H2/CH4 1-Butyne + H/CH3 <=> C4H5(C#C[CH]C) + H2/CH4 The rates are calclated in Cantherm based on CBS-QB3 with hindered rotor consideration --- .../H_Abstraction/training/dictionary.txt | 57 +++++++++ .../H_Abstraction/training/reactions.py | 109 ++++++++++++++++++ 2 files changed, 166 insertions(+) diff --git a/input/kinetics/families/H_Abstraction/training/dictionary.txt b/input/kinetics/families/H_Abstraction/training/dictionary.txt index 17101c2f11..bbfdd858d8 100644 --- a/input/kinetics/families/H_Abstraction/training/dictionary.txt +++ b/input/kinetics/families/H_Abstraction/training/dictionary.txt @@ -3564,3 +3564,60 @@ multiplicity 2 6 H u0 p0 c0 {1,S} 7 O u0 p2 c0 {2,D} 8 *3 O u1 p2 c0 {3,S} + +C4H4 +1 C u0 p0 c0 {2,T} {5,S} +2 C u0 p0 c0 {1,T} {4,S} +3 C u0 p0 c0 {4,D} {6,S} {7,S} +4 *1 C u0 p0 c0 {2,S} {3,D} {8,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *2 H u0 p0 c0 {4,S} + +C4H3 +multiplicity 2 +1 C u0 p0 c0 {2,T} {5,S} +2 C u0 p0 c0 {1,T} {3,S} +3 *3 C u1 p0 c0 {2,S} {4,D} +4 C u0 p0 c0 {3,D} {6,S} {7,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} + +C4H6-5 +1 C u0 p0 c0 {2,D} {3,D} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {4,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 *2 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +C4H5-4 +multiplicity 2 +1 *3 C u1 p0 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,D} +3 C u0 p0 c0 {2,D} {4,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +C4H5-5 +multiplicity 2 +1 C u0 p0 c0 {2,T} {5,S} +2 C u0 p0 c0 {1,T} {3,S} +3 *3 C u1 p0 c0 {2,S} {4,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + diff --git a/input/kinetics/families/H_Abstraction/training/reactions.py b/input/kinetics/families/H_Abstraction/training/reactions.py index 36fa8bfb25..3b21578586 100644 --- a/input/kinetics/families/H_Abstraction/training/reactions.py +++ b/input/kinetics/families/H_Abstraction/training/reactions.py @@ -4653,3 +4653,112 @@ """, ) +entry( + index = 1563, + label = "C4H4 + CH3_p23 <=> CH4b + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.24, 'cm^3/(mol*s)'), n=3.335, Ea=(7.75, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""""", + longDesc = +u""" +TST calculation based on the CBS-QB3 level of theory with 1D hinder rotoer consideration +Jim Chu's calculation +""", +) + +entry( + index = 1564, + label = "C4H4 + H <=> H2 + C4H3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.092e+06, 'cm^3/(mol*s)'), + n = 2.211, + Ea = (7.181, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""""", + longDesc = +u""" +TST calculation based on the CBS-QB3 level of theory with 1D hinder rotoer consideration +Jim Chu's calculation +""", +) + +entry( + index = 1565, + label = "C4H6-5 + CH3_p23 <=> CH4b + C4H5-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (14.26, 'cm^3/(mol*s)'), + n = 3.317, + Ea = (6.61, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""""", + longDesc = +u""" +TST calculation based on the CBS-QB3 level of theory with 1D hinder rotoer consideration +Jim Chu's calculation +""", +) + +entry( + index = 1566, + label = "C4H6-5 + H <=> H2 + C4H5-4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.867e+06, 'cm^3/(mol*s)'), + n = 2.242, + Ea = (5.318, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""""", + longDesc = +u""" +TST calculation based on the CBS-QB3 level of theory with 1D hinder rotoer consideration +Jim Chu's calculation +""", +) + +entry( + index = 1567, + label = "C4H6 + CH3_p23 <=> CH4b + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (29.41, 'cm^3/(mol*s)'), + n = 3.184, + Ea = (5.529, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""""", + longDesc = +u""" +TST calculation based on the CBS-QB3 level of theory with 1D hinder rotoer consideration +Jim Chu's calculation +""", +) + +entry( + index = 1568, + label = "C4H6 + H <=> H2 + C4H5-5", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (8.501e+06, 'cm^3/(mol*s)'), + n = 2.027, + Ea = (4.069, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""""", + longDesc = +u""" +TST calculation based on the CBS-QB3 level of theory with 1D hinder rotoer consideration +Jim Chu's calculation +""", +) + From 65ea06e49371f82827889c9b42b5dcfa0034e7fd Mon Sep 17 00:00:00 2001 From: Te-Chun Chu Date: Thu, 17 May 2018 11:15:16 -0400 Subject: [PATCH 101/203] Add training reaction on C3H5O surface MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit All imporant elementary steps on C3H5O surface reported in Fig. 1, Proceedings of the Combustion Institute 35 (2015) 181–188 by Zador et al. --- .../H_Abstraction/training/reactions.py | 54 +++++++ .../R_Addition_COm/training/dictionary.txt | 22 +++ .../R_Addition_COm/training/reactions.py | 22 +++ .../training/dictionary.txt | 72 +++++++++ .../training/reactions.py | 152 ++++++++++++++++++ 5 files changed, 322 insertions(+) diff --git a/input/kinetics/families/H_Abstraction/training/reactions.py b/input/kinetics/families/H_Abstraction/training/reactions.py index 3b21578586..869466aaeb 100644 --- a/input/kinetics/families/H_Abstraction/training/reactions.py +++ b/input/kinetics/families/H_Abstraction/training/reactions.py @@ -4762,3 +4762,57 @@ """, ) +entry( + index = 1569, + label = "C3H4 + OH <=> H2O + C3H3-2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (12560, 'cm^3/(mol*s)'), + n = 2.794, + Ea = (0.153, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 2, + reference = Article( + authors = ['Zádor, J.', 'Miller, J. A.'], + title = u'Adventures on the C3H5O potential energy surface: OH + propyne, OH + allene and related reactions', + journal = 'Proceedings of the Combustion Institute', + volume = '35 (1)', + pages = '181-188', + year = '2015', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +UCCSD(T)-F12b/cc-pVQZ-F12//M06-2X/6-311++G(d,p) +""", +) + +entry( + index = 1570, + label = "C3H4-1 + OH <=> H2O + C3H3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (33830, 'cm^3/(mol*s)'), + n = 2.802, + Ea = (0.933, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 2, + reference = Article( + authors = ['Zádor, J.', 'Miller, J. A.'], + title = u'Adventures on the C3H5O potential energy surface: OH + propyne, OH + allene and related reactions', + journal = 'Proceedings of the Combustion Institute', + volume = '35 (1)', + pages = '181-188', + year = '2015', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +UCCSD(T)-F12b/cc-pVQZ-F12//M06-2X/6-311++G(d,p) +""", +) + diff --git a/input/kinetics/families/R_Addition_COm/training/dictionary.txt b/input/kinetics/families/R_Addition_COm/training/dictionary.txt index af324d5f25..82298ec3ae 100644 --- a/input/kinetics/families/R_Addition_COm/training/dictionary.txt +++ b/input/kinetics/families/R_Addition_COm/training/dictionary.txt @@ -18,3 +18,25 @@ multiplicity 2 5 H u0 p0 c0 {1,S} 6 *3 O u0 p2 c0 {2,D} +C3H5O +multiplicity 2 +1 *3 O u0 p2 c0 {2,D} +2 *1 C u1 p0 c0 {1,D} {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +C2H5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + diff --git a/input/kinetics/families/R_Addition_COm/training/reactions.py b/input/kinetics/families/R_Addition_COm/training/reactions.py index 6f26045dda..9ca9d2fa81 100644 --- a/input/kinetics/families/R_Addition_COm/training/reactions.py +++ b/input/kinetics/families/R_Addition_COm/training/reactions.py @@ -56,3 +56,25 @@ """, ) +entry( + index = 3, + label = "C3H5O <=> CO + C2H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.417e+12, 's^-1'), n=0.428, Ea=(15.009, 'kcal/mol'), T0=(1, 'K')), + rank = 2, + reference = Article( + authors = ['Zádor, J.', 'Miller, J. A.'], + title = u'Adventures on the C3H5O potential energy surface: OH + propyne, OH + allene and related reactions', + journal = 'Proceedings of the Combustion Institute', + volume = '35 (1)', + pages = '181-188', + year = '2015', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +UCCSD(T)-F12b/cc-pVQZ-F12//M06-2X/6-311++G(d,p) +""", +) + diff --git a/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt b/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt index 75905c5520..3575a360ad 100644 --- a/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt +++ b/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt @@ -6273,3 +6273,75 @@ multiplicity 2 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {4,S} +C3H5O-2 +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 *2 C u1 p0 c0 {1,D} {4,S} +3 *3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +C3H5O-3 +multiplicity 2 +1 O u0 p2 c0 {3,D} +2 *2 C u1 p0 c0 {3,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {4,S} +4 *3 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +C3H5O-4 +multiplicity 2 +1 *3 O u0 p2 c0 {3,S} {5,S} +2 *2 C u1 p0 c0 {3,D} {4,S} +3 *1 C u0 p0 c0 {1,S} {2,D} {6,S} +4 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +C3H5O-5 +multiplicity 2 +1 *3 O u0 p2 c0 {3,S} {6,S} +2 *2 C u1 p0 c0 {3,D} {5,S} +3 *1 C u0 p0 c0 {1,S} {2,D} {4,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +C3H5O-6 +multiplicity 2 +1 *3 O u0 p2 c0 {4,S} {5,S} +2 *2 C u1 p0 c0 {3,D} {4,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 *1 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +C3H5O-7 +multiplicity 2 +1 *3 O u0 p2 c0 {4,S} {5,S} +2 *2 C u1 p0 c0 {4,S} {6,S} {7,S} +3 C u0 p0 c0 {4,D} {8,S} {9,S} +4 *1 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + diff --git a/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py b/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py index f6f2f5c0c0..3668e9c782 100644 --- a/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py +++ b/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py @@ -3558,3 +3558,155 @@ """, ) +entry( + index = 209, + label = "C3H5O-2 <=> C2H2O-2 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.977e+09, 's^-1'), n=1.37, Ea=(41.408, 'kcal/mol'), T0=(1, 'K')), + rank = 2, + reference = Article( + authors = ['Zádor, J.', 'Miller, J. A.'], + title = u'Adventures on the C3H5O potential energy surface: OH + propyne, OH + allene and related reactions', + journal = 'Proceedings of the Combustion Institute', + volume = '35 (1)', + pages = '181-188', + year = '2015', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +UCCSD(T)-F12b/cc-pVQZ-F12//M06-2X/6-311++G(d,p) +""", +) + +entry( + index = 210, + label = "C3H5O-3 <=> C2H2O + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.022e+12, 's^-1'), n=0.577, Ea=(41.055, 'kcal/mol'), T0=(1, 'K')), + rank = 2, + reference = Article( + authors = ['Zádor, J.', 'Miller, J. A.'], + title = u'Adventures on the C3H5O potential energy surface: OH + propyne, OH + allene and related reactions', + journal = 'Proceedings of the Combustion Institute', + volume = '35 (1)', + pages = '181-188', + year = '2015', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +UCCSD(T)-F12b/cc-pVQZ-F12//M06-2X/6-311++G(d,p) +""", +) + +entry( + index = 211, + label = "C3H4-2 + OH <=> C3H5O-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.508e+07, 'cm^3/(mol*s)'), + n = 1.628, + Ea = (-0.462, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 2, + reference = Article( + authors = ['Zádor, J.', 'Miller, J. A.'], + title = u'Adventures on the C3H5O potential energy surface: OH + propyne, OH + allene and related reactions', + journal = 'Proceedings of the Combustion Institute', + volume = '35 (1)', + pages = '181-188', + year = '2015', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +UCCSD(T)-F12b/cc-pVQZ-F12//M06-2X/6-311++G(d,p) +""", +) + +entry( + index = 212, + label = "C3H4-4 + OH <=> C3H5O-5", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.148e+06, 'cm^3/(mol*s)'), + n = 1.876, + Ea = (-0.423, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 2, + reference = Article( + authors = ['Zádor, J.', 'Miller, J. A.'], + title = u'Adventures on the C3H5O potential energy surface: OH + propyne, OH + allene and related reactions', + journal = 'Proceedings of the Combustion Institute', + volume = '35 (1)', + pages = '181-188', + year = '2015', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +UCCSD(T)-F12b/cc-pVQZ-F12//M06-2X/6-311++G(d,p) +""", +) + +entry( + index = 213, + label = "C3H4-3 + OH <=> C3H5O-6", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.973e+06, 'cm^3/(mol*s)'), + n = 2.037, + Ea = (-1.433, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 2, + reference = Article( + authors = ['Zádor, J.', 'Miller, J. A.'], + title = u'Adventures on the C3H5O potential energy surface: OH + propyne, OH + allene and related reactions', + journal = 'Proceedings of the Combustion Institute', + volume = '35 (1)', + pages = '181-188', + year = '2015', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +UCCSD(T)-F12b/cc-pVQZ-F12//M06-2X/6-311++G(d,p) +""", +) + +entry( + index = 214, + label = "C3H4 + OH <=> C3H5O-7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (41610, 'cm^3/(mol*s)'), + n = 2.487, + Ea = (-1.81, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 2, + reference = Article( + authors = ['Zádor, J.', 'Miller, J. A.'], + title = u'Adventures on the C3H5O potential energy surface: OH + propyne, OH + allene and related reactions', + journal = 'Proceedings of the Combustion Institute', + volume = '35 (1)', + pages = '181-188', + year = '2015', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +UCCSD(T)-F12b/cc-pVQZ-F12//M06-2X/6-311++G(d,p) +""", +) + From 8ae0d0ce3ddd84baa8a0de60ee59421cb5390228 Mon Sep 17 00:00:00 2001 From: Te-Chun Chu Date: Thu, 17 May 2018 12:25:00 -0400 Subject: [PATCH 102/203] Add training reaction on C7H7 surface MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactionsvinyl J. Phys. Chem. A 2010, 114, 2275–2283, da Silva et al., composite G3SX model chemistry//B3LYP/6-31G(2df,p) For the reactions duplicated in vinylCPD_H library(CBS-QB3), training reactions are replaced into the rates from this source. --- .../training/dictionary.txt | 136 ++++++++++++++++++ .../training/reactions.py | 128 ++++++++++++++--- .../training/dictionary.txt | 102 +++++++++++++ .../Intra_ene_reaction/training/reactions.py | 66 +++++++++ .../training/dictionary.txt | 64 +++++++++ .../training/reactions.py | 105 +++++++++++--- .../intra_H_migration/training/dictionary.txt | 68 +++++++++ .../intra_H_migration/training/reactions.py | 66 +++++++++ 8 files changed, 696 insertions(+), 39 deletions(-) diff --git a/input/kinetics/families/Intra_R_Add_Endocyclic/training/dictionary.txt b/input/kinetics/families/Intra_R_Add_Endocyclic/training/dictionary.txt index 0094d3fe6f..fb330539d5 100755 --- a/input/kinetics/families/Intra_R_Add_Endocyclic/training/dictionary.txt +++ b/input/kinetics/families/Intra_R_Add_Endocyclic/training/dictionary.txt @@ -5373,3 +5373,139 @@ multiplicity 2 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {4,S} +C7H7-9 +multiplicity 2 +1 *1 C u1 p0 c0 {2,D} {7,S} +2 *4 C u0 p0 c0 {1,D} {3,S} {8,S} +3 *6 C u0 p0 c0 {2,S} {4,D} {11,S} +4 *5 C u0 p0 c0 {3,D} {5,S} {10,S} +5 *2 C u0 p0 c0 {4,S} {6,D} {9,S} +6 *3 C u0 p0 c0 {5,D} {7,S} {12,S} +7 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} + +C7H7-10 +multiplicity 2 +1 *6 C u0 p0 c0 {2,D} {3,S} {9,S} +2 *5 C u0 p0 c0 {1,D} {4,S} {8,S} +3 *4 C u0 p0 c0 {1,S} {5,D} {10,S} +4 *2 C u1 p0 c0 {2,S} {7,S} {11,S} +5 *1 C u0 p0 c0 {3,D} {6,S} {7,S} +6 C u0 p0 c0 {5,S} {7,S} {12,S} {13,S} +7 *3 C u0 p0 c0 {4,S} {5,S} {6,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} + +C7H7-11 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {9,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,D} {5,S} {10,S} +4 C u0 p0 c0 {2,D} {7,S} {11,S} +5 *2 C u1 p0 c0 {3,S} {6,S} {7,S} +6 *1 C u0 p0 c0 {5,S} {7,S} {12,S} {13,S} +7 *3 C u0 p0 c0 {4,S} {5,S} {6,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} + +C7H7-12 +multiplicity 2 +1 *1 C u1 p0 c0 {7,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {5,D} {11,S} +3 C u0 p0 c0 {2,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {6,S} {13,S} +5 C u0 p0 c0 {2,D} {7,S} {12,S} +6 *3 C u0 p0 c0 {4,S} {7,D} {14,S} +7 *2 C u0 p0 c0 {1,S} {5,S} {6,D} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} + +C7H7-13 +multiplicity 2 +1 C u0 p0 c0 {7,D} {8,S} {9,S} +2 *2 C u0 p0 c0 {3,S} {6,D} {11,S} +3 *5 C u0 p0 c0 {2,S} {4,D} {12,S} +4 *4 C u0 p0 c0 {3,D} {5,S} {13,S} +5 *1 C u1 p0 c0 {4,S} {7,S} {14,S} +6 *3 C u0 p0 c0 {2,D} {7,S} {10,S} +7 C u0 p0 c0 {1,D} {5,S} {6,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} + +C7H7-14 +multiplicity 2 +1 C u0 p0 c0 {5,D} {8,S} {9,S} +2 *5 C u0 p0 c0 {3,S} {4,D} {10,S} +3 *2 C u1 p0 c0 {2,S} {7,S} {11,S} +4 *4 C u0 p0 c0 {2,D} {6,S} {12,S} +5 C u0 p0 c0 {1,D} {6,S} {7,S} +6 *1 C u0 p0 c0 {4,S} {5,S} {7,S} {14,S} +7 *3 C u0 p0 c0 {3,S} {5,S} {6,S} {13,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {6,S} + +C7H7-15 +multiplicity 2 +1 C u0 p0 c0 {5,D} {8,S} {9,S} +2 *5 C u0 p0 c0 {3,S} {4,D} {10,S} +3 *2 C u1 p0 c0 {2,S} {7,S} {12,S} +4 *6 C u0 p0 c0 {2,D} {6,S} {11,S} +5 *1 C u0 p0 c0 {1,D} {6,S} {7,S} +6 *4 C u0 p0 c0 {4,S} {5,S} {7,S} {13,S} +7 *3 C u0 p0 c0 {3,S} {5,S} {6,S} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} + +C7H7-16 +multiplicity 2 +1 *1 C u1 p0 c0 {2,D} {7,S} +2 C u0 p0 c0 {1,D} {8,S} {9,S} +3 *5 C u0 p0 c0 {4,S} {5,D} {10,S} +4 *2 C u0 p0 c0 {3,S} {6,D} {11,S} +5 *6 C u0 p0 c0 {3,D} {7,S} {12,S} +6 *3 C u0 p0 c0 {4,D} {7,S} {13,S} +7 *4 C u0 p0 c0 {1,S} {5,S} {6,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} + diff --git a/input/kinetics/families/Intra_R_Add_Endocyclic/training/reactions.py b/input/kinetics/families/Intra_R_Add_Endocyclic/training/reactions.py index 7d685a1912..d6e48c4aea 100755 --- a/input/kinetics/families/Intra_R_Add_Endocyclic/training/reactions.py +++ b/input/kinetics/families/Intra_R_Add_Endocyclic/training/reactions.py @@ -3141,23 +3141,21 @@ index = 131, label = "C7H7-3 <=> C7H7-4", degeneracy = 2.0, - kinetics = Arrhenius(A=(3.32e+11, 's^-1'), n=0.3, Ea=(8.6, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + kinetics = Arrhenius(A=(9.25e+11, 's^-1'), n=0.16, Ea=(9.81, 'kcal/mol'), T0=(1, 'K')), + rank = 2, reference = Article( - authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], - title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = 'Energy & Fuels', - volume = '32(3)', - pages = '3920-3934', - year = '2018', + authors = ['da Silva, G.', 'Cole, J. A.', 'Bozzelli, J. W.'], + title = u'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', + journal = 'The Journal of Physical Chemistry A', + volume = '114 (6)', + pages = '2275-2283', + year = '2010', ), referenceType = 'theory', shortDesc = u"""""", longDesc = u""" -Calculations done at CBS-QB3 level of theory -From kinetics library: vinylCPD_H -Taken from entry: product44 <=> product45 +G3SX//B3LYP/6-31G(2df,p) """, ) @@ -3165,23 +3163,21 @@ index = 132, label = "C7H7-5 <=> C7H7-6", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.84e+11, 's^-1'), n=0.66, Ea=(23.8, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + kinetics = Arrhenius(A=(4.51e+12, 's^-1'), n=0.26, Ea=(25.25, 'kcal/mol'), T0=(1, 'K')), + rank = 2, reference = Article( - authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], - title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = 'Energy & Fuels', - volume = '32(3)', - pages = '3920-3934', - year = '2018', + authors = ['da Silva, G.', 'Cole, J. A.', 'Bozzelli, J. W.'], + title = u'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', + journal = 'The Journal of Physical Chemistry A', + volume = '114 (6)', + pages = '2275-2283', + year = '2010', ), referenceType = 'theory', shortDesc = u"""""", longDesc = u""" -Calculations done at CBS-QB3 level of theory -From kinetics library: vinylCPD_H -Taken from entry: product45 <=> product33 +G3SX//B3LYP/6-31G(2df,p) """, ) @@ -3297,3 +3293,91 @@ """, ) +entry( + index = 138, + label = "C7H7-9 <=> C7H7-10", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.1e+12, 's^-1'), n=0.14, Ea=(0.3, 'kcal/mol'), T0=(1, 'K')), + rank = 2, + reference = Article( + authors = ['da Silva, G.', 'Cole, J. A.', 'Bozzelli, J. W.'], + title = u'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', + journal = 'The Journal of Physical Chemistry A', + volume = '114 (6)', + pages = '2275-2283', + year = '2010', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +G3SX//B3LYP/6-31G(2df,p) +""", +) + +entry( + index = 139, + label = "C7H7-11 <=> C7H7-12", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.24e+12, 's^-1'), n=0.31, Ea=(3.62, 'kcal/mol'), T0=(1, 'K')), + rank = 2, + reference = Article( + authors = ['da Silva, G.', 'Cole, J. A.', 'Bozzelli, J. W.'], + title = u'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', + journal = 'The Journal of Physical Chemistry A', + volume = '114 (6)', + pages = '2275-2283', + year = '2010', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +G3SX//B3LYP/6-31G(2df,p) +""", +) + +entry( + index = 140, + label = "C7H7-13 <=> C7H7-14", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.98e+12, 's^-1'), n=0.5, Ea=(61, 'kcal/mol'), T0=(1, 'K')), + rank = 2, + reference = Article( + authors = ['da Silva, G.', 'Cole, J. A.', 'Bozzelli, J. W.'], + title = u'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', + journal = 'The Journal of Physical Chemistry A', + volume = '114 (6)', + pages = '2275-2283', + year = '2010', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +G3SX//B3LYP/6-31G(2df,p) +""", +) + +entry( + index = 141, + label = "C7H7-15 <=> C7H7-16", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.8e+13, 's^-1'), n=0.15, Ea=(19.35, 'kcal/mol'), T0=(1, 'K')), + rank = 2, + reference = Article( + authors = ['da Silva, G.', 'Cole, J. A.', 'Bozzelli, J. W.'], + title = u'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', + journal = 'The Journal of Physical Chemistry A', + volume = '114 (6)', + pages = '2275-2283', + year = '2010', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +G3SX//B3LYP/6-31G(2df,p) +""", +) + diff --git a/input/kinetics/families/Intra_ene_reaction/training/dictionary.txt b/input/kinetics/families/Intra_ene_reaction/training/dictionary.txt index 1789cf691d..6d214fa05c 100644 --- a/input/kinetics/families/Intra_ene_reaction/training/dictionary.txt +++ b/input/kinetics/families/Intra_ene_reaction/training/dictionary.txt @@ -584,3 +584,105 @@ multiplicity 2 18 H u0 p0 c0 {10,S} 19 H u0 p0 c0 {10,S} +C7H7 +multiplicity 2 +1 C u1 p0 c0 {2,D} {8,S} +2 C u0 p0 c0 {1,D} {7,S} {9,S} +3 *4 C u0 p0 c0 {4,S} {5,D} {10,S} +4 *3 C u0 p0 c0 {3,S} {6,D} {11,S} +5 *5 C u0 p0 c0 {3,D} {7,S} {12,S} +6 *2 C u0 p0 c0 {4,D} {7,S} {13,S} +7 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 *6 H u0 p0 c0 {7,S} + +C7H7-2 +multiplicity 2 +1 C u1 p0 c0 {2,D} {8,S} +2 C u0 p0 c0 {1,D} {6,S} {9,S} +3 *4 C u0 p0 c0 {4,S} {5,D} {11,S} +4 *3 C u0 p0 c0 {3,S} {6,D} {10,S} +5 *5 C u0 p0 c0 {3,D} {7,S} {12,S} +6 *2 C u0 p0 c0 {2,S} {4,D} {7,S} +7 *1 C u0 p0 c0 {5,S} {6,S} {13,S} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 *6 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} + +C7H7-3 +multiplicity 2 +1 C u1 p0 c0 {2,D} {7,S} +2 C u0 p0 c0 {1,D} {8,S} {9,S} +3 *4 C u0 p0 c0 {4,S} {5,D} {10,S} +4 *3 C u0 p0 c0 {3,S} {6,D} {11,S} +5 *5 C u0 p0 c0 {3,D} {7,S} {12,S} +6 *2 C u0 p0 c0 {4,D} {7,S} {13,S} +7 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 *6 H u0 p0 c0 {7,S} + +C7H7-4 +multiplicity 2 +1 C u1 p0 c0 {2,D} {6,S} +2 C u0 p0 c0 {1,D} {8,S} {9,S} +3 *4 C u0 p0 c0 {4,S} {5,D} {11,S} +4 *3 C u0 p0 c0 {3,S} {6,D} {10,S} +5 *5 C u0 p0 c0 {3,D} {7,S} {12,S} +6 *2 C u0 p0 c0 {1,S} {4,D} {7,S} +7 *1 C u0 p0 c0 {5,S} {6,S} {13,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 *6 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} + +C7H7-5 +multiplicity 2 +1 C u1 p0 c0 {2,S} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 *3 C u0 p0 c0 {2,D} {4,S} {10,S} +4 *4 C u0 p0 c0 {3,S} {5,D} {11,S} +5 *5 C u0 p0 c0 {4,D} {6,S} {12,S} +6 *1 C u0 p0 c0 {5,S} {7,D} {13,S} +7 C u0 p0 c0 {1,S} {6,D} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 *6 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} + +C7H7-6 +multiplicity 2 +1 *2 C u0 p0 c0 {2,D} {3,D} +2 *3 C u0 p0 c0 {1,D} {4,S} {8,S} +3 C u0 p0 c0 {1,D} {5,S} {9,S} +4 *4 C u0 p0 c0 {2,S} {6,D} {10,S} +5 C u1 p0 c0 {3,S} {7,S} {11,S} +6 *5 C u0 p0 c0 {4,D} {7,S} {12,S} +7 *1 C u0 p0 c0 {5,S} {6,S} {13,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 *6 H u0 p0 c0 {7,S} + diff --git a/input/kinetics/families/Intra_ene_reaction/training/reactions.py b/input/kinetics/families/Intra_ene_reaction/training/reactions.py index e065435056..c001b1e978 100644 --- a/input/kinetics/families/Intra_ene_reaction/training/reactions.py +++ b/input/kinetics/families/Intra_ene_reaction/training/reactions.py @@ -220,3 +220,69 @@ """, ) +entry( + index = 16, + label = "C7H7 <=> C7H7-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.01e+10, 's^-1'), n=0.97, Ea=(19.17, 'kcal/mol'), T0=(1, 'K')), + rank = 2, + reference = Article( + authors = ['da Silva, G.', 'Cole, J. A.', 'Bozzelli, J. W.'], + title = u'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', + journal = 'The Journal of Physical Chemistry A', + volume = '114 (6)', + pages = '2275-2283', + year = '2010', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +G3SX//B3LYP/6-31G(2df,p) +""", +) + +entry( + index = 17, + label = "C7H7-3 <=> C7H7-4", + degeneracy = 2.0, + kinetics = Arrhenius(A=(6.21e+08, 's^-1'), n=1.38, Ea=(15.29, 'kcal/mol'), T0=(1, 'K')), + rank = 2, + reference = Article( + authors = ['da Silva, G.', 'Cole, J. A.', 'Bozzelli, J. W.'], + title = u'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', + journal = 'The Journal of Physical Chemistry A', + volume = '114 (6)', + pages = '2275-2283', + year = '2010', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +G3SX//B3LYP/6-31G(2df,p) +""", +) + +entry( + index = 18, + label = "C7H7-5 <=> C7H7-6", + degeneracy = 14.0, + kinetics = Arrhenius(A=(5.5e+08, 's^-1'), n=1.56, Ea=(62.12, 'kcal/mol'), T0=(1, 'K')), + rank = 2, + reference = Article( + authors = ['da Silva, G.', 'Cole, J. A.', 'Bozzelli, J. W.'], + title = u'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', + journal = 'The Journal of Physical Chemistry A', + volume = '114 (6)', + pages = '2275-2283', + year = '2010', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +G3SX//B3LYP/6-31G(2df,p) +""", +) + diff --git a/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt b/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt index 3575a360ad..079f14acfb 100644 --- a/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt +++ b/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt @@ -6345,3 +6345,67 @@ multiplicity 2 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} +C7H7-4 +multiplicity 2 +1 *2 C u1 p0 c0 {2,D} {8,S} +2 *1 C u0 p0 c0 {1,D} {6,S} {9,S} +3 C u0 p0 c0 {4,S} {5,D} {11,S} +4 C u0 p0 c0 {3,S} {6,D} {10,S} +5 C u0 p0 c0 {3,D} {7,S} {12,S} +6 C u0 p0 c0 {2,S} {4,D} {7,S} +7 C u0 p0 c0 {5,S} {6,S} {13,S} {14,S} +8 H u0 p0 c0 {1,S} +9 *3 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} + +C7H6-2 +1 *2 C u0 p0 c0 {2,T} {8,S} +2 *1 C u0 p0 c0 {1,T} {6,S} +3 C u0 p0 c0 {4,S} {5,D} {10,S} +4 C u0 p0 c0 {3,S} {6,D} {9,S} +5 C u0 p0 c0 {3,D} {7,S} {11,S} +6 C u0 p0 c0 {2,S} {4,D} {7,S} +7 C u0 p0 c0 {5,S} {6,S} {12,S} {13,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} + +C7H7-5 +multiplicity 2 +1 C u0 p0 c0 {2,D} {6,D} +2 C u0 p0 c0 {1,D} {8,S} {9,S} +3 C u0 p0 c0 {4,D} {5,S} {11,S} +4 C u0 p0 c0 {3,D} {6,S} {10,S} +5 *2 C u1 p0 c0 {3,S} {7,S} {12,S} +6 C u0 p0 c0 {1,D} {4,S} {7,S} +7 *1 C u0 p0 c0 {5,S} {6,S} {13,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {7,S} +14 *3 H u0 p0 c0 {7,S} + +C7H6-3 +1 C u0 p0 c0 {2,D} {7,D} +2 C u0 p0 c0 {1,D} {8,S} {9,S} +3 *2 C u0 p0 c0 {4,S} {5,D} {12,S} +4 C u0 p0 c0 {3,S} {6,D} {13,S} +5 *1 C u0 p0 c0 {3,D} {7,S} {10,S} +6 C u0 p0 c0 {4,D} {7,S} {11,S} +7 C u0 p0 c0 {1,D} {5,S} {6,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} + diff --git a/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py b/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py index 3668e9c782..69303f59ad 100644 --- a/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py +++ b/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py @@ -511,32 +511,50 @@ entry( index = 27, - label = "C2H2 + C5H5 <=> C7H7", + label = "C5H5 + C2H2 <=> C7H7", degeneracy = 10.0, - kinetics = Arrhenius(A=(25500, 'cm^3/(mol*s)'), n=2.27, Ea=(10.2, 'kcal/mol'), T0=(1, 'K')), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", + kinetics = Arrhenius( + A = (408000, 'cm^3/(mol*s)'), + n = 2.24, + Ea = (10.8, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 2, + reference = Article( + authors = ['da Silva, G.', 'Cole, J. A.', 'Bozzelli, J. W.'], + title = u'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', + journal = 'The Journal of Physical Chemistry A', + volume = '114 (6)', + pages = '2275-2283', + year = '2010', + ), + referenceType = 'theory', + shortDesc = u"""""", longDesc = u""" -Taken from entry: CPDyl + ethyne <=> product44 +G3SX//B3LYP/6-31G(2df,p) """, ) entry( index = 28, - label = "C7H6 + H <=> C7H7-2", + label = "C7H7-2 <=> C7H6 + H", degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.1e+09, 'cm^3/(mol*s)'), - n = 1.43, - Ea = (4.13, 'kcal/mol'), - T0 = (1, 'K'), + kinetics = Arrhenius(A=(4.16e+10, 's^-1'), n=1.24, Ea=(65.98, 'kcal/mol'), T0=(1, 'K')), + rank = 2, + reference = Article( + authors = ['da Silva, G.', 'Cole, J. A.', 'Bozzelli, J. W.'], + title = u'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', + journal = 'The Journal of Physical Chemistry A', + volume = '114 (6)', + pages = '2275-2283', + year = '2010', ), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", + referenceType = 'theory', + shortDesc = u"""""", longDesc = u""" -Taken from entry: FA + H <=> vinylCPDyl +G3SX//B3LYP/6-31G(2df,p) """, ) @@ -545,11 +563,20 @@ label = "C3H4 + allyl <=> C6H9", degeneracy = 2.0, kinetics = Arrhenius(A=(42, 'cm^3/(mol*s)'), n=3.27, Ea=(11, 'kcal/mol'), T0=(1, 'K')), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: C3""", + rank = 2, + reference = Article( + authors = ['da Silva, G.', 'Cole, J. A.', 'Bozzelli, J. W.'], + title = u'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', + journal = 'The Journal of Physical Chemistry A', + volume = '114 (6)', + pages = '2275-2283', + year = '2010', + ), + referenceType = 'theory', + shortDesc = u"""""", longDesc = u""" -Taken from entry: aC3H5 + C3H4a <=> prod_1 +G3SX//B3LYP/6-31G(2df,p) """, ) @@ -3710,3 +3737,47 @@ """, ) +entry( + index = 215, + label = "C7H7-4 <=> C7H6-2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.06e+10, 's^-1'), n=1.16, Ea=(26.18, 'kcal/mol'), T0=(1, 'K')), + rank = 2, + reference = Article( + authors = ['da Silva, G.', 'Cole, J. A.', 'Bozzelli, J. W.'], + title = u'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', + journal = 'The Journal of Physical Chemistry A', + volume = '114 (6)', + pages = '2275-2283', + year = '2010', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +G3SX//B3LYP/6-31G(2df,p) +""", +) + +entry( + index = 216, + label = "C7H7-5 <=> C7H6-3 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.02e+13, 's^-1'), n=0.34, Ea=(46.7, 'kcal/mol'), T0=(1, 'K')), + rank = 2, + reference = Article( + authors = ['da Silva, G.', 'Cole, J. A.', 'Bozzelli, J. W.'], + title = u'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', + journal = 'The Journal of Physical Chemistry A', + volume = '114 (6)', + pages = '2275-2283', + year = '2010', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +G3SX//B3LYP/6-31G(2df,p) +""", +) + diff --git a/input/kinetics/families/intra_H_migration/training/dictionary.txt b/input/kinetics/families/intra_H_migration/training/dictionary.txt index e668cb84b9..dae290622c 100644 --- a/input/kinetics/families/intra_H_migration/training/dictionary.txt +++ b/input/kinetics/families/intra_H_migration/training/dictionary.txt @@ -4820,3 +4820,71 @@ multiplicity 2 8 *3 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} +C7H7-11 +multiplicity 2 +1 *1 C u1 p0 c0 {2,D} {8,S} +2 *4 C u0 p0 c0 {1,D} {6,S} {9,S} +3 C u0 p0 c0 {4,S} {5,D} {11,S} +4 C u0 p0 c0 {3,S} {6,D} {10,S} +5 C u0 p0 c0 {3,D} {7,S} {12,S} +6 *5 C u0 p0 c0 {2,S} {4,D} {7,S} +7 *2 C u0 p0 c0 {5,S} {6,S} {13,S} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 *3 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} + +C7H7-12 +multiplicity 2 +1 *2 C u0 p0 c0 {4,D} {8,S} {9,S} +2 C u0 p0 c0 {3,D} {5,S} {11,S} +3 C u0 p0 c0 {2,D} {6,S} {13,S} +4 *5 C u0 p0 c0 {1,D} {7,S} {14,S} +5 *1 C u1 p0 c0 {2,S} {7,S} {10,S} +6 C u0 p0 c0 {3,S} {7,D} {12,S} +7 *4 C u0 p0 c0 {4,S} {5,S} {6,D} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} + +C7H7-13 +multiplicity 2 +1 *1 C u1 p0 c0 {2,D} {3,S} +2 C u0 p0 c0 {1,D} {4,S} {9,S} +3 *4 C u0 p0 c0 {1,S} {5,D} {8,S} +4 C u0 p0 c0 {2,S} {6,D} {10,S} +5 *2 C u0 p0 c0 {3,D} {7,S} {11,S} +6 C u0 p0 c0 {4,D} {7,S} {12,S} +7 C u0 p0 c0 {5,S} {6,S} {13,S} {14,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 *3 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} + +C7H7-14 +multiplicity 2 +1 *1 C u1 p0 c0 {2,D} {7,S} +2 *4 C u0 p0 c0 {1,D} {3,S} {8,S} +3 *2 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {11,S} +5 C u0 p0 c0 {4,S} {6,D} {10,S} +6 C u0 p0 c0 {5,D} {7,S} {12,S} +7 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} +8 H u0 p0 c0 {2,S} +9 *3 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} + diff --git a/input/kinetics/families/intra_H_migration/training/reactions.py b/input/kinetics/families/intra_H_migration/training/reactions.py index 76046940d8..931818b34e 100644 --- a/input/kinetics/families/intra_H_migration/training/reactions.py +++ b/input/kinetics/families/intra_H_migration/training/reactions.py @@ -2361,3 +2361,69 @@ """, ) +entry( + index = 127, + label = "C7H7-11 <=> C7H7-12", + degeneracy = 2.0, + kinetics = Arrhenius(A=(74200, 's^-1'), n=2.23, Ea=(10.59, 'kcal/mol'), T0=(1, 'K')), + rank = 2, + reference = Article( + authors = ['da Silva, G.', 'Cole, J. A.', 'Bozzelli, J. W.'], + title = u'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', + journal = 'The Journal of Physical Chemistry A', + volume = '114 (6)', + pages = '2275-2283', + year = '2010', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +G3SX//B3LYP/6-31G(2df,p) +""", +) + +entry( + index = 128, + label = "C7H7-7 <=> C7H7-8", + degeneracy = 1.0, + kinetics = Arrhenius(A=(11700, 's^-1'), n=2.78, Ea=(62.71, 'kcal/mol'), T0=(1, 'K')), + rank = 2, + reference = Article( + authors = ['da Silva, G.', 'Cole, J. A.', 'Bozzelli, J. W.'], + title = u'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', + journal = 'The Journal of Physical Chemistry A', + volume = '114 (6)', + pages = '2275-2283', + year = '2010', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +G3SX//B3LYP/6-31G(2df,p) +""", +) + +entry( + index = 129, + label = "C7H7-13 <=> C7H7-14", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.48e+06, 's^-1'), n=1.85, Ea=(26.83, 'kcal/mol'), T0=(1, 'K')), + rank = 2, + reference = Article( + authors = ['da Silva, G.', 'Cole, J. A.', 'Bozzelli, J. W.'], + title = u'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', + journal = 'The Journal of Physical Chemistry A', + volume = '114 (6)', + pages = '2275-2283', + year = '2010', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +G3SX//B3LYP/6-31G(2df,p) +""", +) + From 588d55d020e0a9634ea38e3177166c34c649f6a2 Mon Sep 17 00:00:00 2001 From: Te-Chun Chu Date: Thu, 17 May 2018 13:26:23 -0400 Subject: [PATCH 103/203] Add training reaciton of recombination on C7H8 surface MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit 1. C6H5 + CH3 <=> Toluene 2. C7H7 + H <=> Toluene 3. C7H7 + H <=> OiT 4. C7H7 + H <=> PiT From Proceedings of the Combustion Institute 31 (2007) 221–229, Klippenstein et al. VRC-TST on CCSD(T)/aug-cc-pvdz//B3LYP/6-31G* --- .../R_Recombination/training/dictionary.txt | 102 +++++++++++++++++ .../R_Recombination/training/reactions.py | 108 ++++++++++++++++++ 2 files changed, 210 insertions(+) diff --git a/input/kinetics/families/R_Recombination/training/dictionary.txt b/input/kinetics/families/R_Recombination/training/dictionary.txt index 50ca17e834..93db0664e8 100644 --- a/input/kinetics/families/R_Recombination/training/dictionary.txt +++ b/input/kinetics/families/R_Recombination/training/dictionary.txt @@ -1130,3 +1130,105 @@ C4H6-3 9 H u0 p0 c0 {4,S} 10 *2 H u0 p0 c0 {4,S} +C7H8 +1 C u0 p0 c0 {2,B} {3,B} {9,S} +2 C u0 p0 c0 {1,B} {5,B} {8,S} +3 C u0 p0 c0 {1,B} {4,B} {10,S} +4 C u0 p0 c0 {3,B} {6,B} {11,S} +5 C u0 p0 c0 {2,B} {6,B} {12,S} +6 *1 C u0 p0 c0 {4,B} {5,B} {7,S} +7 *2 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} + +C7H8-2 +1 C u0 p0 c0 {2,B} {4,B} {9,S} +2 C u0 p0 c0 {1,B} {3,B} {10,S} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {1,B} {6,B} {8,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {4,B} {5,B} {7,S} +7 *1 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 *2 H u0 p0 c0 {7,S} + +C7H7-2 +multiplicity 2 +1 C u0 p0 c0 {7,D} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {6,D} {11,S} +3 C u0 p0 c0 {2,S} {4,D} {12,S} +4 C u0 p0 c0 {3,D} {5,S} {13,S} +5 * C u1 p0 c0 {4,S} {7,S} {14,S} +6 C u0 p0 c0 {2,D} {7,S} {10,S} +7 C u0 p0 c0 {1,D} {5,S} {6,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} + +C7H8-3 +1 C u0 p0 c0 {6,D} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {4,D} {11,S} +3 C u0 p0 c0 {2,S} {5,D} {12,S} +4 C u0 p0 c0 {2,D} {6,S} {10,S} +5 C u0 p0 c0 {3,D} {7,S} {13,S} +6 C u0 p0 c0 {1,D} {4,S} {7,S} +7 *1 C u0 p0 c0 {5,S} {6,S} {14,S} {15,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 *2 H u0 p0 c0 {7,S} + +C7H7-3 +multiplicity 2 +1 C u0 p0 c0 {7,D} {8,S} {9,S} +2 * C u1 p0 c0 {3,S} {4,S} {12,S} +3 C u0 p0 c0 {2,S} {5,D} {11,S} +4 C u0 p0 c0 {2,S} {6,D} {13,S} +5 C u0 p0 c0 {3,D} {7,S} {10,S} +6 C u0 p0 c0 {4,D} {7,S} {14,S} +7 C u0 p0 c0 {1,D} {5,S} {6,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} + +C7H8-4 +1 C u0 p0 c0 {6,D} {8,S} {9,S} +2 C u0 p0 c0 {4,D} {6,S} {10,S} +3 C u0 p0 c0 {5,D} {6,S} {11,S} +4 C u0 p0 c0 {2,D} {7,S} {12,S} +5 C u0 p0 c0 {3,D} {7,S} {13,S} +6 C u0 p0 c0 {1,D} {2,S} {3,S} +7 *1 C u0 p0 c0 {4,S} {5,S} {14,S} {15,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 *2 H u0 p0 c0 {7,S} + diff --git a/input/kinetics/families/R_Recombination/training/reactions.py b/input/kinetics/families/R_Recombination/training/reactions.py index 7d662adf06..b86bb54e3a 100644 --- a/input/kinetics/families/R_Recombination/training/reactions.py +++ b/input/kinetics/families/R_Recombination/training/reactions.py @@ -1034,3 +1034,111 @@ """, ) +entry( + index = 62, + label = "C6H5 + CH3 <=> C7H8", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.87e-10, 'cm^3/(molecule*s)'), + n = -0.283, + Ea = (-0.191, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + reference = Article( + authors = ['Klippenstein, S. J.', 'Harding, L. B.', 'Georgievskii, Y.'], + title = u'On the formation and decomposition of C7H8', + journal = 'Proceedings of the Combustion Institute', + volume = '31 (1)', + pages = '221-229', + year = '2007', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +CCSD(T)/aug-cc-pvdz//B3LYP/6-31G* (VRC-TST) +""", +) + +entry( + index = 63, + label = "C7H7 + H <=> C7H8-2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.2e-10, 'cm^3/(molecule*s)'), + n = 0.062, + Ea = (-0.044, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + reference = Article( + authors = ['Klippenstein, S. J.', 'Harding, L. B.', 'Georgievskii, Y.'], + title = u'On the formation and decomposition of C7H8', + journal = 'Proceedings of the Combustion Institute', + volume = '31 (1)', + pages = '221-229', + year = '2007', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +CCSD(T)/aug-cc-pvdz//B3LYP/6-31G* (VRC-TST) +""", +) + +entry( + index = 64, + label = "C7H7-2 + H <=> C7H8-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (8.28e-13, 'cm^3/(molecule*s)'), + n = 0.611, + Ea = (-0.436, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + reference = Article( + authors = ['Klippenstein, S. J.', 'Harding, L. B.', 'Georgievskii, Y.'], + title = u'On the formation and decomposition of C7H8', + journal = 'Proceedings of the Combustion Institute', + volume = '31 (1)', + pages = '221-229', + year = '2007', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +CCSD(T)/aug-cc-pvdz//B3LYP/6-31G* (VRC-TST) +""", +) + +entry( + index = 65, + label = "C7H7-3 + H <=> C7H8-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.07e-11, 'cm^3/(molecule*s)'), + n = 0.245, + Ea = (-0.333, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + reference = Article( + authors = ['Klippenstein, S. J.', 'Harding, L. B.', 'Georgievskii, Y.'], + title = u'On the formation and decomposition of C7H8', + journal = 'Proceedings of the Combustion Institute', + volume = '31 (1)', + pages = '221-229', + year = '2007', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +CCSD(T)/aug-cc-pvdz//B3LYP/6-31G* (VRC-TST) +""", +) + From d1a4b79213e5134c4325e290588119aec166a676 Mon Sep 17 00:00:00 2001 From: Te-Chun Chu Date: Thu, 17 May 2018 14:46:17 -0400 Subject: [PATCH 104/203] Add training reactions on C6H7 surfaces MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit Most rates replace CBS-QB3 calculation results in fulvene_H library into the results based on the CCSD(T)-F12/cc-pVTZ-f12//B2PLYPD3/aug-cc-pVDZ level theory From J. Phys. Chem. A, 2017, 121 (48), pp 9191–9200, Krasnoukhov et al. --- .../training/reactions.py | 46 ++++---- .../Intra_ene_reaction/training/reactions.py | 25 ++-- .../training/reactions.py | 111 +++++++++++++----- .../intra_H_migration/training/reactions.py | 48 +++++--- 4 files changed, 149 insertions(+), 81 deletions(-) diff --git a/input/kinetics/families/Intra_R_Add_Endocyclic/training/reactions.py b/input/kinetics/families/Intra_R_Add_Endocyclic/training/reactions.py index d6e48c4aea..5427ed8364 100755 --- a/input/kinetics/families/Intra_R_Add_Endocyclic/training/reactions.py +++ b/input/kinetics/families/Intra_R_Add_Endocyclic/training/reactions.py @@ -1987,49 +1987,45 @@ entry( index = 83, - label = "C6H7-7 <=> C6H7-8", - degeneracy = 2.0, - kinetics = Arrhenius(A=(3.18e+11, 's^-1'), n=0.17, Ea=(4.4, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + label = "C6H7-8 <=> C6H7-7", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.018e+12, 's^-1'), n=0.05, Ea=(5.961, 'kcal/mol'), T0=(1, 'K')), + rank = 2, reference = Article( - authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], - title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = 'Energy & Fuels', - volume = '32(3)', - pages = '3920-3934', - year = '2018', + authors = ['Krasnoukhov, V. S.', 'Porfiriev, D. P.', 'Zavershinskiy, I. P.', 'Azyazov, V. N.', 'Mebel, A. M.'], + title = u'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', + journal = 'The Journal of Physical Chemistry A', + volume = '121 (48)', + pages = '9191–9200', + year = '2017', ), referenceType = 'theory', shortDesc = u"""""", longDesc = u""" -Calculations done at CBS-QB3 level of theory -From kinetics library: Fulvene_H -Taken from entry: C5H5CH2-1 <=> biring1 +CCSD(T)-F12/cc-pVTZ-f12//B2PLYPD3/aug-cc-pVDZ """, ) entry( index = 84, - label = "C6H7-9 <=> C6H7-10", + label = "C6H7-10 <=> C6H7-9", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.51e+11, 's^-1'), n=0.41, Ea=(16.7, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + kinetics = Arrhenius(A=(1.307e+12, 's^-1'), n=0.256, Ea=(36.797, 'kcal/mol'), T0=(1, 'K')), + rank = 2, reference = Article( - authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], - title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = 'Energy & Fuels', - volume = '32(3)', - pages = '3920-3934', - year = '2018', + authors = ['Krasnoukhov, V. S.', 'Porfiriev, D. P.', 'Zavershinskiy, I. P.', 'Azyazov, V. N.', 'Mebel, A. M.'], + title = u'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', + journal = 'The Journal of Physical Chemistry A', + volume = '121 (48)', + pages = '9191–9200', + year = '2017', ), referenceType = 'theory', shortDesc = u"""""", longDesc = u""" -Calculations done at CBS-QB3 level of theory -From kinetics library: Fulvene_H -Taken from entry: biring1 <=> cyC6H7 +CCSD(T)-F12/cc-pVTZ-f12//B2PLYPD3/aug-cc-pVDZ """, ) diff --git a/input/kinetics/families/Intra_ene_reaction/training/reactions.py b/input/kinetics/families/Intra_ene_reaction/training/reactions.py index c001b1e978..5ce640a795 100644 --- a/input/kinetics/families/Intra_ene_reaction/training/reactions.py +++ b/input/kinetics/families/Intra_ene_reaction/training/reactions.py @@ -108,23 +108,28 @@ """, ) - - entry( index = 8, label = "C6H7 <=> C6H7-2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.23e+07, 's^-1'), n=1.54, Ea=(13.4, 'kcal/mol'), T0=(1, 'K')), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: Fulvene_H""", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2.27e+10, 's^-1'), n=0.581, Ea=(16.586, 'kcal/mol'), T0=(1, 'K')), + rank = 2, + reference = Article( + authors = ['Krasnoukhov, V. S.', 'Porfiriev, D. P.', 'Zavershinskiy, I. P.', 'Azyazov, V. N.', 'Mebel, A. M.'], + title = u'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', + journal = 'The Journal of Physical Chemistry A', + volume = '121 (48)', + pages = '9191–9200', + year = '2017', + ), + referenceType = 'theory', + shortDesc = u"""""", longDesc = u""" -Taken from entry: C5H5CH2-1 <=> C5H5CH2-2 +CCSD(T)-F12/cc-pVTZ-f12//B2PLYPD3/aug-cc-pVDZ """, ) - - entry( index = 9, label = "C10H9 <=> C10H9-2", @@ -286,3 +291,5 @@ """, ) + + diff --git a/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py b/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py index 69303f59ad..5c4a0ff0ff 100644 --- a/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py +++ b/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py @@ -1069,16 +1069,25 @@ label = "C6H6 + H <=> C6H7-4", degeneracy = 1.0, kinetics = Arrhenius( - A = (1.69e+09, 'cm^3/(mol*s)'), - n = 1.46, - Ea = (-0.7, 'kcal/mol'), + A = (1.031e+09, 'cm^3/(mol*s)'), + n = 1.339, + Ea = (-0.477, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: Fulvene_H""", + rank = 2, + reference = Article( + authors = ['Krasnoukhov, V. S.', 'Porfiriev, D. P.', 'Zavershinskiy, I. P.', 'Azyazov, V. N.', 'Mebel, A. M.'], + title = u'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', + journal = 'The Journal of Physical Chemistry A', + volume = '121 (48)', + pages = '9191–9200', + year = '2017', + ), + referenceType = 'theory', + shortDesc = u"""""", longDesc = u""" -Taken from entry: FULVENE + H <=> C5H4CH3 +CCSD(T)-F12/cc-pVTZ-f12//B2PLYPD3/aug-cc-pVDZ """, ) @@ -1086,12 +1095,26 @@ index = 64, label = "C6H6-3 + H <=> C6H7-5", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.31e+08, 'cm^3/(mol*s)'), n=1.76, Ea=(2, 'kcal/mol'), T0=(1, 'K')), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: Fulvene_H""", + kinetics = Arrhenius( + A = (1.997e+08, 'cm^3/(mol*s)'), + n = 1.629, + Ea = (3.519, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 2, + reference = Article( + authors = ['Krasnoukhov, V. S.', 'Porfiriev, D. P.', 'Zavershinskiy, I. P.', 'Azyazov, V. N.', 'Mebel, A. M.'], + title = u'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', + journal = 'The Journal of Physical Chemistry A', + volume = '121 (48)', + pages = '9191–9200', + year = '2017', + ), + referenceType = 'theory', + shortDesc = u"""""", longDesc = u""" -Taken from entry: FULVENE + H <=> C5H5CH2-1 +CCSD(T)-F12/cc-pVTZ-f12//B2PLYPD3/aug-cc-pVDZ """, ) @@ -1100,16 +1123,25 @@ label = "C6H6-5 + H <=> C6H7-6", degeneracy = 2.0, kinetics = Arrhenius( - A = (7.26e+09, 'cm^3/(mol*s)'), - n = 1.48, - Ea = (0.4, 'kcal/mol'), + A = (8.37e+08, 'cm^3/(mol*s)'), + n = 1.488, + Ea = (2.039, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: Fulvene_H""", + rank = 2, + reference = Article( + authors = ['Krasnoukhov, V. S.', 'Porfiriev, D. P.', 'Zavershinskiy, I. P.', 'Azyazov, V. N.', 'Mebel, A. M.'], + title = u'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', + journal = 'The Journal of Physical Chemistry A', + volume = '121 (48)', + pages = '9191–9200', + year = '2017', + ), + referenceType = 'theory', + shortDesc = u"""""", longDesc = u""" -Taken from entry: FULVENE + H <=> C5H5CH2-3 +CCSD(T)-F12/cc-pVTZ-f12//B2PLYPD3/aug-cc-pVDZ """, ) @@ -1118,29 +1150,52 @@ label = "C6H6-4 + H <=> C6H7-7", degeneracy = 2.0, kinetics = Arrhenius( - A = (3.52e+09, 'cm^3/(mol*s)'), - n = 1.52, - Ea = (0.9, 'kcal/mol'), + A = (2.022e+09, 'cm^3/(mol*s)'), + n = 1.369, + Ea = (2.244, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: Fulvene_H""", + rank = 2, + reference = Article( + authors = ['Krasnoukhov, V. S.', 'Porfiriev, D. P.', 'Zavershinskiy, I. P.', 'Azyazov, V. N.', 'Mebel, A. M.'], + title = u'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', + journal = 'The Journal of Physical Chemistry A', + volume = '121 (48)', + pages = '9191–9200', + year = '2017', + ), + referenceType = 'theory', + shortDesc = u"""""", longDesc = u""" -Taken from entry: FULVENE + H <=> C5H5CH2-2 +CCSD(T)-F12/cc-pVTZ-f12//B2PLYPD3/aug-cc-pVDZ """, ) entry( index = 67, - label = "C6H7-8 <=> C6H6-2 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.84e+09, 's^-1'), n=1.3, Ea=(27.4, 'kcal/mol'), T0=(1, 'K')), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: Fulvene_H""", + label = "C6H6-2 + H <=> C6H7-8", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (9.221e+08, 'cm^3/(mol*s)'), + n = 1.608, + Ea = (4.599, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 2, + reference = Article( + authors = ['Krasnoukhov, V. S.', 'Porfiriev, D. P.', 'Zavershinskiy, I. P.', 'Azyazov, V. N.', 'Mebel, A. M.'], + title = u'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', + journal = 'The Journal of Physical Chemistry A', + volume = '121 (48)', + pages = '9191–9200', + year = '2017', + ), + referenceType = 'theory', + shortDesc = u"""""", longDesc = u""" -Taken from entry: cyC6H7 <=> benzene + H +CCSD(T)-F12/cc-pVTZ-f12//B2PLYPD3/aug-cc-pVDZ """, ) diff --git a/input/kinetics/families/intra_H_migration/training/reactions.py b/input/kinetics/families/intra_H_migration/training/reactions.py index 931818b34e..7172e5bbc4 100644 --- a/input/kinetics/families/intra_H_migration/training/reactions.py +++ b/input/kinetics/families/intra_H_migration/training/reactions.py @@ -481,23 +481,28 @@ """, ) - - entry( index = 33, - label = "C6H7-7 <=> C6H7-8", - degeneracy = 1, - kinetics = Arrhenius(A=(0.00218, 's^-1'), n=4.91, Ea=(40.4, 'kcal/mol'), T0=(1, 'K')), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: Fulvene_H""", + label = "C6H7-8 <=> C6H7-7", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.107e+09, 's^-1'), n=0.879, Ea=(22.386, 'kcal/mol'), T0=(1, 'K')), + rank = 2, + reference = Article( + authors = ['Krasnoukhov, V. S.', 'Porfiriev, D. P.', 'Zavershinskiy, I. P.', 'Azyazov, V. N.', 'Mebel, A. M.'], + title = u'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', + journal = 'The Journal of Physical Chemistry A', + volume = '121 (48)', + pages = '9191–9200', + year = '2017', + ), + referenceType = 'theory', + shortDesc = u"""""", longDesc = u""" -Taken from entry: C5H4CH3 <=> C5H5CH2-1 +CCSD(T)-F12/cc-pVTZ-f12//B2PLYPD3/aug-cc-pVDZ """, ) - - entry( index = 34, label = "C9H11 <=> C9H11-2", @@ -723,23 +728,28 @@ """, ) - - entry( index = 51, label = "C6H7-9 <=> C6H7-10", - degeneracy = 1.0, - kinetics = Arrhenius(A=(9220, 's^-1'), n=2.81, Ea=(30.2, 'kcal/mol'), T0=(1, 'K')), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: Fulvene_H""", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.169e+11, 's^-1'), n=0.707, Ea=(27.741, 'kcal/mol'), T0=(1, 'K')), + rank = 2, + reference = Article( + authors = ['Krasnoukhov, V. S.', 'Porfiriev, D. P.', 'Zavershinskiy, I. P.', 'Azyazov, V. N.', 'Mebel, A. M.'], + title = u'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', + journal = 'The Journal of Physical Chemistry A', + volume = '121 (48)', + pages = '9191–9200', + year = '2017', + ), + referenceType = 'theory', + shortDesc = u"""""", longDesc = u""" -Taken from entry: C5H5CH2-3 <=> C5H5CH2-2 +CCSD(T)-F12/cc-pVTZ-f12//B2PLYPD3/aug-cc-pVDZ """, ) - - entry( index = 52, label = "C10H11-19 <=> C10H11-20", From 4a04e37ec8d5d7909aab92300e132125c5f8327c Mon Sep 17 00:00:00 2001 From: Te-Chun Chu Date: Thu, 17 May 2018 15:05:40 -0400 Subject: [PATCH 105/203] Add training reactions on C6H8 surfaces MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit Most rates replace CBS-QB3 calculation results (Sharma et al. 2009) into the results based on the CCSD(T)-F12/cc-pVTZ-f12//B2PLYPD3/aug-cc-pVDZ level theory From J. Phys. Chem. A, 2017, 121 (48), pp 9191–9200, Krasnoukhov et al. --- .../Intra_ene_reaction/training/reactions.py | 42 +++-- .../R_Recombination/training/reactions.py | 144 ++++++++++++------ 2 files changed, 127 insertions(+), 59 deletions(-) diff --git a/input/kinetics/families/Intra_ene_reaction/training/reactions.py b/input/kinetics/families/Intra_ene_reaction/training/reactions.py index 5ce640a795..bff36b3de2 100644 --- a/input/kinetics/families/Intra_ene_reaction/training/reactions.py +++ b/input/kinetics/families/Intra_ene_reaction/training/reactions.py @@ -80,31 +80,47 @@ """, ) - - entry( index = 6, label = "C6H8 <=> C6H8-2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(7.0333e+08, 's^-1'), n=1.2, Ea=(24.8, 'kcal/mol'), T0=(1, 'K')), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: 2009_Sharma_C5H5_CH3_highP""", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.201e+11, 's^-1'), n=0.6, Ea=(23.767, 'kcal/mol'), T0=(1, 'K')), + rank = 2, + reference = Article( + authors = ['Krasnoukhov, V. S.', 'Porfiriev, D. P.', 'Zavershinskiy, I. P.', 'Azyazov, V. N.', 'Mebel, A. M.'], + title = u'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', + journal = 'The Journal of Physical Chemistry A', + volume = '121 (48)', + pages = '9191–9200', + year = '2017', + ), + referenceType = 'theory', + shortDesc = u"""""", longDesc = u""" -Taken from entry: C5H5CH3-5 <=> C5H5CH3-1 +CCSD(T)-F12/cc-pVTZ-f12//B2PLYPD3/aug-cc-pVDZ """, ) entry( index = 7, label = "C6H8-3 <=> C6H8-4", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.6539e+07, 's^-1'), n=2.1, Ea=(25.1, 'kcal/mol'), T0=(1, 'K')), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: 2009_Sharma_C5H5_CH3_highP""", + degeneracy = 2.0, + kinetics = Arrhenius(A=(4.432e+11, 's^-1'), n=0.625, Ea=(26.957, 'kcal/mol'), T0=(1, 'K')), + rank = 2, + reference = Article( + authors = ['Krasnoukhov, V. S.', 'Porfiriev, D. P.', 'Zavershinskiy, I. P.', 'Azyazov, V. N.', 'Mebel, A. M.'], + title = u'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', + journal = 'The Journal of Physical Chemistry A', + volume = '121 (48)', + pages = '9191–9200', + year = '2017', + ), + referenceType = 'theory', + shortDesc = u"""""", longDesc = u""" -Taken from entry: C5H5CH3-1 <=> C5H5CH3-2 +CCSD(T)-F12/cc-pVTZ-f12//B2PLYPD3/aug-cc-pVDZ """, ) @@ -291,5 +307,3 @@ """, ) - - diff --git a/input/kinetics/families/R_Recombination/training/reactions.py b/input/kinetics/families/R_Recombination/training/reactions.py index b86bb54e3a..49da0a5b0d 100644 --- a/input/kinetics/families/R_Recombination/training/reactions.py +++ b/input/kinetics/families/R_Recombination/training/reactions.py @@ -274,18 +274,27 @@ entry( index = 23, label = "C5H5 + CH3 <=> C6H8", - degeneracy = 1.0, + degeneracy = 5.0, kinetics = Arrhenius( - A = (1.38482e-08, 'cm^3/(molecule*s)'), - n = -0.7, - Ea = (-0.5, 'kcal/mol'), + A = (1.623e+17, 'cm^3/(mol*s)'), + n = -1.07, + Ea = (0.002, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: 2009_Sharma_C5H5_CH3_highP""", - longDesc = + rank = 2, + reference = Article( + authors = ['Krasnoukhov, V. S.', 'Porfiriev, D. P.', 'Zavershinskiy, I. P.', 'Azyazov, V. N.', 'Mebel, A. M.'], + title = u'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', + journal = 'The Journal of Physical Chemistry A', + volume = '121 (48)', + pages = '9191–9200', + year = '2017', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = u""" -Taken from entry: c-C5H5 + CH3 <=> C5H5CH3-5 +CCSD(T)-F12/cc-pVTZ-f12//B2PLYPD3/aug-cc-pVDZ """, ) @@ -294,34 +303,52 @@ label = "C6H7 + H <=> C6H8-2", degeneracy = 1.0, kinetics = Arrhenius( - A = (7.582e-10, 'cm^3/(molecule*s)'), - n = -0.1, - Ea = (0.4, 'kcal/mol'), + A = (3.62e+13, 'cm^3/(mol*s)'), + n = 0.228, + Ea = (-0.022, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: 2009_Sharma_C5H5_CH3_highP""", - longDesc = + rank = 2, + reference = Article( + authors = ['Krasnoukhov, V. S.', 'Porfiriev, D. P.', 'Zavershinskiy, I. P.', 'Azyazov, V. N.', 'Mebel, A. M.'], + title = u'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', + journal = 'The Journal of Physical Chemistry A', + volume = '121 (48)', + pages = '9191–9200', + year = '2017', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = u""" -Taken from entry: R2 + H <=> C5H5CH3-5 +CCSD(T)-F12/cc-pVTZ-f12//B2PLYPD3/aug-cc-pVDZ """, ) entry( index = 25, label = "C6H7-2 + H <=> C6H8-3", - degeneracy = 1.0, + degeneracy = 2.0, kinetics = Arrhenius( - A = (6.7982e-11, 'cm^3/(molecule*s)'), - n = 0.3, - Ea = (0.1, 'kcal/mol'), + A = (1.884e+13, 'cm^3/(mol*s)'), + n = 0.408, + Ea = (0.002, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: 2009_Sharma_C5H5_CH3_highP""", - longDesc = + rank = 2, + reference = Article( + authors = ['Krasnoukhov, V. S.', 'Porfiriev, D. P.', 'Zavershinskiy, I. P.', 'Azyazov, V. N.', 'Mebel, A. M.'], + title = u'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', + journal = 'The Journal of Physical Chemistry A', + volume = '121 (48)', + pages = '9191–9200', + year = '2017', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = u""" -Taken from entry: R2 + H <=> C5H5CH3-1 +CCSD(T)-F12/cc-pVTZ-f12//B2PLYPD3/aug-cc-pVDZ """, ) @@ -330,34 +357,52 @@ label = "C6H7-3 + H <=> C6H8-4", degeneracy = 1.0, kinetics = Arrhenius( - A = (1.74338e-12, 'cm^3/(molecule*s)'), - n = 0.6, - Ea = (-0.2, 'kcal/mol'), + A = (3.156e+12, 'cm^3/(mol*s)'), + n = 0.461, + Ea = (-0.001, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: 2009_Sharma_C5H5_CH3_highP""", - longDesc = + rank = 2, + reference = Article( + authors = ['Krasnoukhov, V. S.', 'Porfiriev, D. P.', 'Zavershinskiy, I. P.', 'Azyazov, V. N.', 'Mebel, A. M.'], + title = u'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', + journal = 'The Journal of Physical Chemistry A', + volume = '121 (48)', + pages = '9191–9200', + year = '2017', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = u""" -Taken from entry: R1 + H <=> C5H5CH3-1 +CCSD(T)-F12/cc-pVTZ-f12//B2PLYPD3/aug-cc-pVDZ """, ) entry( index = 27, label = "C6H7-4 + H <=> C6H8-5", - degeneracy = 1.0, + degeneracy = 2.0, kinetics = Arrhenius( - A = (1.50356e-10, 'cm^3/(molecule*s)'), - n = 0.1, - Ea = (0, 'kcal/mol'), + A = (5.871e+13, 'cm^3/(mol*s)'), + n = 0.158, + Ea = (-0.004, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: 2009_Sharma_C5H5_CH3_highP""", - longDesc = + rank = 2, + reference = Article( + authors = ['Krasnoukhov, V. S.', 'Porfiriev, D. P.', 'Zavershinskiy, I. P.', 'Azyazov, V. N.', 'Mebel, A. M.'], + title = u'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', + journal = 'The Journal of Physical Chemistry A', + volume = '121 (48)', + pages = '9191–9200', + year = '2017', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = u""" -Taken from entry: R2 + H <=> C5H5CH3-2 +CCSD(T)-F12/cc-pVTZ-f12//B2PLYPD3/aug-cc-pVDZ """, ) @@ -366,16 +411,25 @@ label = "C6H7-5 + H <=> C6H8-6", degeneracy = 1.0, kinetics = Arrhenius( - A = (5.6921e-12, 'cm^3/(molecule*s)'), - n = 0.5, - Ea = (-0.1, 'kcal/mol'), + A = (7.09e+12, 'cm^3/(mol*s)'), + n = 0.412, + Ea = (0.009, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: 2009_Sharma_C5H5_CH3_highP""", - longDesc = + rank = 2, + reference = Article( + authors = ['Krasnoukhov, V. S.', 'Porfiriev, D. P.', 'Zavershinskiy, I. P.', 'Azyazov, V. N.', 'Mebel, A. M.'], + title = u'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', + journal = 'The Journal of Physical Chemistry A', + volume = '121 (48)', + pages = '9191–9200', + year = '2017', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = u""" -Taken from entry: R3 + H <=> C5H5CH3-2 +CCSD(T)-F12/cc-pVTZ-f12//B2PLYPD3/aug-cc-pVDZ """, ) From 5997ca288cf374aafd1046c2f35d52de13fc1115 Mon Sep 17 00:00:00 2001 From: Te-Chun Chu Date: Thu, 17 May 2018 15:20:41 -0400 Subject: [PATCH 106/203] Add training reactions of toluene H-abstractions MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene From J. Phys. Chem. A 2016, 120, 3424−3432, Li et al. The G4//B3LYP/6-31G(2df,p) level of theory, replace two existing training reactions at the G3(MP2,CC)//B3LYP --- .../H_Abstraction/training/dictionary.txt | 5 + .../H_Abstraction/training/reactions.py | 533 +++++++++++++++++- 2 files changed, 524 insertions(+), 14 deletions(-) diff --git a/input/kinetics/families/H_Abstraction/training/dictionary.txt b/input/kinetics/families/H_Abstraction/training/dictionary.txt index bbfdd858d8..2f59d7a502 100644 --- a/input/kinetics/families/H_Abstraction/training/dictionary.txt +++ b/input/kinetics/families/H_Abstraction/training/dictionary.txt @@ -3621,3 +3621,8 @@ multiplicity 2 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {4,S} +HO +multiplicity 2 +1 *1 O u1 p2 c0 {2,S} +2 *2 H u0 p0 c0 {1,S} + diff --git a/input/kinetics/families/H_Abstraction/training/reactions.py b/input/kinetics/families/H_Abstraction/training/reactions.py index 869466aaeb..700517e1ad 100644 --- a/input/kinetics/families/H_Abstraction/training/reactions.py +++ b/input/kinetics/families/H_Abstraction/training/reactions.py @@ -3877,36 +3877,54 @@ entry( index = 1284, label = "C7H8 + H <=> H2 + C7H7", - degeneracy = 1.0, + degeneracy = 3.0, kinetics = Arrhenius( - A = (1.152e+06, 'cm^3/(mol*s)'), - n = 1.985, - Ea = (6.175, 'kcal/mol'), + A = (75372.2, 'cm^3/(mol*s)'), + n = 2.57378, + Ea = (3145.75, 'cal/mol'), T0 = (1, 'K'), ), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: kislovB""", + rank = 2, + reference = Article( + authors = ['Li, S.-H.', 'Guo, J.-J.', 'Li, R.', 'Wang, F.', 'Li, X.-Y.'], + title = u'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = 'The Journal of Physical Chemistry A', + volume = '120 (20)', + pages = '3424-3432', + year = '2016', + ), + referenceType = 'theory', + shortDesc = u"""""", longDesc = u""" -Taken from entry: C7H8_17 + H_15 <=> C7H7_10 + H2_23 +G4//B3LYP/6-31G(2df,p) """, ) entry( index = 1285, label = "C7H8-2 + H <=> H2 + C7H7-2", - degeneracy = 1.0, + degeneracy = 2.0, kinetics = Arrhenius( - A = (1.738e+07, 'cm^3/(mol*s)'), - n = 1.889, - Ea = (15.461, 'kcal/mol'), + A = (281049, 'cm^3/(mol*s)'), + n = 2.41207, + Ea = (8837.35, 'cal/mol'), T0 = (1, 'K'), ), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: kislovB""", + rank = 2, + reference = Article( + authors = ['Li, S.-H.', 'Guo, J.-J.', 'Li, R.', 'Wang, F.', 'Li, X.-Y.'], + title = u'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = 'The Journal of Physical Chemistry A', + volume = '120 (20)', + pages = '3424-3432', + year = '2016', + ), + referenceType = 'theory', + shortDesc = u"""""", longDesc = u""" -Taken from entry: C7H8_17 + H_15 <=> C7H7_11 + H2_23 +G4//B3LYP/6-31G(2df,p) """, ) @@ -4816,3 +4834,490 @@ """, ) +entry( + index = 1571, + label = "C7H8 + OH <=> H2O + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (130169, 'cm^3/(mol*s)'), + n = 2.28048, + Ea = (-572.972, 'cal/mol'), + T0 = (1, 'K'), + ), + rank = 2, + reference = Article( + authors = ['Li, S.-H.', 'Guo, J.-J.', 'Li, R.', 'Wang, F.', 'Li, X.-Y.'], + title = u'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = 'The Journal of Physical Chemistry A', + volume = '120 (20)', + pages = '3424-3432', + year = '2016', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +G4//B3LYP/6-31G(2df,p) +""", +) + +entry( + index = 1572, + label = "C7H8-2 + OH <=> H2O + C7H7-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (277.731, 'cm^3/(mol*s)'), + n = 2.99789, + Ea = (1245.72, 'cal/mol'), + T0 = (1, 'K'), + ), + rank = 2, + reference = Article( + authors = ['Li, S.-H.', 'Guo, J.-J.', 'Li, R.', 'Wang, F.', 'Li, X.-Y.'], + title = u'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = 'The Journal of Physical Chemistry A', + volume = '120 (20)', + pages = '3424-3432', + year = '2016', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +G4//B3LYP/6-31G(2df,p) +""", +) + +entry( + index = 1573, + label = "C7H8-3 + OH <=> H2O + C7H7-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (819.665, 'cm^3/(mol*s)'), + n = 3.09594, + Ea = (1507.71, 'cal/mol'), + T0 = (1, 'K'), + ), + rank = 2, + reference = Article( + authors = ['Li, S.-H.', 'Guo, J.-J.', 'Li, R.', 'Wang, F.', 'Li, X.-Y.'], + title = u'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = 'The Journal of Physical Chemistry A', + volume = '120 (20)', + pages = '3424-3432', + year = '2016', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +G4//B3LYP/6-31G(2df,p) +""", +) + +entry( + index = 1574, + label = "C7H8-4 + OH <=> H2O + C7H7-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (763.895, 'cm^3/(mol*s)'), + n = 3.10443, + Ea = (1688.65, 'cal/mol'), + T0 = (1, 'K'), + ), + rank = 2, + reference = Article( + authors = ['Li, S.-H.', 'Guo, J.-J.', 'Li, R.', 'Wang, F.', 'Li, X.-Y.'], + title = u'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = 'The Journal of Physical Chemistry A', + volume = '120 (20)', + pages = '3424-3432', + year = '2016', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +G4//B3LYP/6-31G(2df,p) +""", +) + + +entry( + index = 1575, + label = "C7H8-3 + H <=> H2 + C7H7-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.16e+06, 'cm^3/(mol*s)'), + n = 2.44202, + Ea = (9052.88, 'cal/mol'), + T0 = (1, 'K'), + ), + rank = 2, + reference = Article( + authors = ['Li, S.-H.', 'Guo, J.-J.', 'Li, R.', 'Wang, F.', 'Li, X.-Y.'], + title = u'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = 'The Journal of Physical Chemistry A', + volume = '120 (20)', + pages = '3424-3432', + year = '2016', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +G4//B3LYP/6-31G(2df,p) +""", +) + +entry( + index = 1576, + label = "C7H8-4 + H <=> H2 + C7H7-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.57e+06, 'cm^3/(mol*s)'), + n = 2.40693, + Ea = (9440.52, 'cal/mol'), + T0 = (1, 'K'), + ), + rank = 2, + reference = Article( + authors = ['Li, S.-H.', 'Guo, J.-J.', 'Li, R.', 'Wang, F.', 'Li, X.-Y.'], + title = u'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = 'The Journal of Physical Chemistry A', + volume = '120 (20)', + pages = '3424-3432', + year = '2016', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +G4//B3LYP/6-31G(2df,p) +""", +) + +entry( + index = 1577, + label = "C7H8 + O_rad <=> HO + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (0.00788, 'cm^3/(mol*s)'), + n = 4.29278, + Ea = (11250.7, 'cal/mol'), + T0 = (1, 'K'), + ), + rank = 2, + reference = Article( + authors = ['Li, S.-H.', 'Guo, J.-J.', 'Li, R.', 'Wang, F.', 'Li, X.-Y.'], + title = u'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = 'The Journal of Physical Chemistry A', + volume = '120 (20)', + pages = '3424-3432', + year = '2016', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +G4//B3LYP/6-31G(2df,p) +""", +) + +entry( + index = 1578, + label = "C7H8-2 + O_rad <=> HO + C7H7-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.71418, 'cm^3/(mol*s)'), + n = 3.64569, + Ea = (21743.3, 'cal/mol'), + T0 = (1, 'K'), + ), + rank = 2, + reference = Article( + authors = ['Li, S.-H.', 'Guo, J.-J.', 'Li, R.', 'Wang, F.', 'Li, X.-Y.'], + title = u'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = 'The Journal of Physical Chemistry A', + volume = '120 (20)', + pages = '3424-3432', + year = '2016', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +G4//B3LYP/6-31G(2df,p) +""", +) + +entry( + index = 1579, + label = "C7H8-3 + O_rad <=> HO + C7H7-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.02029, 'cm^3/(mol*s)'), + n = 3.64209, + Ea = (22208.2, 'cal/mol'), + T0 = (1, 'K'), + ), + rank = 2, + reference = Article( + authors = ['Li, S.-H.', 'Guo, J.-J.', 'Li, R.', 'Wang, F.', 'Li, X.-Y.'], + title = u'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = 'The Journal of Physical Chemistry A', + volume = '120 (20)', + pages = '3424-3432', + year = '2016', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +G4//B3LYP/6-31G(2df,p) +""", +) + +entry( + index = 1580, + label = "C7H8-4 + O_rad <=> HO + C7H7-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.79741, 'cm^3/(mol*s)'), + n = 3.6191, + Ea = (22697.5, 'cal/mol'), + T0 = (1, 'K'), + ), + rank = 2, + reference = Article( + authors = ['Li, S.-H.', 'Guo, J.-J.', 'Li, R.', 'Wang, F.', 'Li, X.-Y.'], + title = u'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = 'The Journal of Physical Chemistry A', + volume = '120 (20)', + pages = '3424-3432', + year = '2016', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +G4//B3LYP/6-31G(2df,p) +""", +) + +entry( + index = 1581, + label = "C7H8 + CH3_p23 <=> CH4b + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (1.07e+06, 'cm^3/(mol*s)'), + n = 2.26764, + Ea = (4392.37, 'cal/mol'), + T0 = (1, 'K'), + ), + rank = 2, + reference = Article( + authors = ['Li, S.-H.', 'Guo, J.-J.', 'Li, R.', 'Wang, F.', 'Li, X.-Y.'], + title = u'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = 'The Journal of Physical Chemistry A', + volume = '120 (20)', + pages = '3424-3432', + year = '2016', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +G4//B3LYP/6-31G(2df,p) +""", +) + +entry( + index = 1582, + label = "C7H8-2 + CH3_p23 <=> CH4b + C7H7-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.21e+07, 'cm^3/(mol*s)'), + n = 1.81483, + Ea = (14155.6, 'cal/mol'), + T0 = (1, 'K'), + ), + rank = 2, + reference = Article( + authors = ['Li, S.-H.', 'Guo, J.-J.', 'Li, R.', 'Wang, F.', 'Li, X.-Y.'], + title = u'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = 'The Journal of Physical Chemistry A', + volume = '120 (20)', + pages = '3424-3432', + year = '2016', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +G4//B3LYP/6-31G(2df,p) +""", +) + +entry( + index = 1583, + label = "C7H8-3 + CH3_p23 <=> CH4b + C7H7-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.11e+08, 'cm^3/(mol*s)'), + n = 1.80464, + Ea = (14389, 'cal/mol'), + T0 = (1, 'K'), + ), + rank = 2, + reference = Article( + authors = ['Li, S.-H.', 'Guo, J.-J.', 'Li, R.', 'Wang, F.', 'Li, X.-Y.'], + title = u'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = 'The Journal of Physical Chemistry A', + volume = '120 (20)', + pages = '3424-3432', + year = '2016', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +G4//B3LYP/6-31G(2df,p) +""", +) + +entry( + index = 1584, + label = "C7H8-4 + CH3_p23 <=> CH4b + C7H7-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.05e+08, 'cm^3/(mol*s)'), + n = 1.81188, + Ea = (14672.5, 'cal/mol'), + T0 = (1, 'K'), + ), + rank = 2, + reference = Article( + authors = ['Li, S.-H.', 'Guo, J.-J.', 'Li, R.', 'Wang, F.', 'Li, X.-Y.'], + title = u'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = 'The Journal of Physical Chemistry A', + volume = '120 (20)', + pages = '3424-3432', + year = '2016', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +G4//B3LYP/6-31G(2df,p) +""", +) + +entry( + index = 1585, + label = "C7H8 + HO2_r3 <=> H2O2 + C7H7", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (2.55836, 'cm^3/(mol*s)'), + n = 3.80712, + Ea = (7395.74, 'cal/mol'), + T0 = (1, 'K'), + ), + rank = 2, + reference = Article( + authors = ['Li, S.-H.', 'Guo, J.-J.', 'Li, R.', 'Wang, F.', 'Li, X.-Y.'], + title = u'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = 'The Journal of Physical Chemistry A', + volume = '120 (20)', + pages = '3424-3432', + year = '2016', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +G4//B3LYP/6-31G(2df,p) +""", +) + +entry( + index = 1586, + label = "C7H8-2 + HO2_r3 <=> H2O2 + C7H7-2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (91.4407, 'cm^3/(mol*s)'), + n = 3.28308, + Ea = (14233.3, 'cal/mol'), + T0 = (1, 'K'), + ), + rank = 2, + reference = Article( + authors = ['Li, S.-H.', 'Guo, J.-J.', 'Li, R.', 'Wang, F.', 'Li, X.-Y.'], + title = u'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = 'The Journal of Physical Chemistry A', + volume = '120 (20)', + pages = '3424-3432', + year = '2016', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +G4//B3LYP/6-31G(2df,p) +""", +) + +entry( + index = 1587, + label = "C7H8-3 + HO2_r3 <=> H2O2 + C7H7-3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (197.267, 'cm^3/(mol*s)'), + n = 3.28482, + Ea = (14542.4, 'cal/mol'), + T0 = (1, 'K'), + ), + rank = 2, + reference = Article( + authors = ['Li, S.-H.', 'Guo, J.-J.', 'Li, R.', 'Wang, F.', 'Li, X.-Y.'], + title = u'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = 'The Journal of Physical Chemistry A', + volume = '120 (20)', + pages = '3424-3432', + year = '2016', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +G4//B3LYP/6-31G(2df,p) +""", +) + +entry( + index = 1588, + label = "C7H8-4 + HO2_r3 <=> H2O2 + C7H7-4", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (204.902, 'cm^3/(mol*s)'), + n = 3.30806, + Ea = (14723.9, 'cal/mol'), + T0 = (1, 'K'), + ), + rank = 2, + reference = Article( + authors = ['Li, S.-H.', 'Guo, J.-J.', 'Li, R.', 'Wang, F.', 'Li, X.-Y.'], + title = u'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = 'The Journal of Physical Chemistry A', + volume = '120 (20)', + pages = '3424-3432', + year = '2016', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +G4//B3LYP/6-31G(2df,p) +""", +) + From 85bc8253ab0a8b4114864aba182e788bd209f28a Mon Sep 17 00:00:00 2001 From: Te-Chun Chu Date: Thu, 17 May 2018 15:56:50 -0400 Subject: [PATCH 107/203] Add training reactions of C6H6 C10H8 C12H8 H-abstraction MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit 1. C12H8 + H <=> C12H7-1 + H2, J. Phys. Chem. A 2004, 108, 4846-4852, Violi et al. at the B3LYP and BH&HLYP levels of theory using the 6-31G(d,p) basis set, RC-TST/LER 2. C6H6 + OH <=> C6H5 + H2O, J. Phys. Chem. A 2006, 110, 5081-5090, Seta et al. 3. C6H6 + CH3 <=> C6H5 + CH4, Chemical Physics Letters 646 (2016) 102–109, Mai et al. CCSD(T)/CBS//BH&HLYP/cc-pVDZ, and canonical variational transition state theory (CVT) with corrections for small curvaturetunneling (SCT) and hindered internal rotation (HIR) 4. C6H6 + C2H5 <=> C6H5 + C2H6, Chemical Physics Letters 646 (2016) 102–109, Mai et al. CCSD(T)/CBS//BH&HLYP/cc-pVDZ, and canonical variational transition state theory (CVT) with corrections for small curvaturetunneling (SCT) and hindered internal rotation (HIR) 5. C6H6+H <=> C6H5+H2, both directions From Phys.Chem.Chem.Phys.,2017, 19, 25401, Semenikhin et al., G3(MP2,CC) 6. C10H8+H <=> C10H7-1+H2, both directions From Phys.Chem.Chem.Phys.,2017, 19, 25401, Semenikhin et al., G3(MP2,CC) 7. C10H8+H <=> C10H7-2+H2, both directions From Phys.Chem.Chem.Phys.,2017, 19, 25401, Semenikhin et al., G3(MP2,CC) --- .../H_Abstraction/training/dictionary.txt | 124 ++++++++ .../H_Abstraction/training/reactions.py | 270 ++++++++++++++++++ 2 files changed, 394 insertions(+) diff --git a/input/kinetics/families/H_Abstraction/training/dictionary.txt b/input/kinetics/families/H_Abstraction/training/dictionary.txt index 2f59d7a502..2e97fac2bc 100644 --- a/input/kinetics/families/H_Abstraction/training/dictionary.txt +++ b/input/kinetics/families/H_Abstraction/training/dictionary.txt @@ -3626,3 +3626,127 @@ multiplicity 2 1 *1 O u1 p2 c0 {2,S} 2 *2 H u0 p0 c0 {1,S} +C12H8 +1 C u0 p0 c0 {3,B} {4,B} {14,S} +2 C u0 p0 c0 {5,B} {6,B} {17,S} +3 C u0 p0 c0 {1,B} {10,B} {13,S} +4 C u0 p0 c0 {1,B} {9,B} {15,S} +5 C u0 p0 c0 {2,B} {11,B} {16,S} +6 C u0 p0 c0 {2,B} {10,B} {18,S} +7 *1 C u0 p0 c0 {8,D} {9,S} {19,S} +8 C u0 p0 c0 {7,D} {11,S} {20,S} +9 C u0 p0 c0 {4,B} {7,S} {12,B} +10 C u0 p0 c0 {3,B} {6,B} {12,B} +11 C u0 p0 c0 {5,B} {8,S} {12,B} +12 C u0 p0 c0 {9,B} {10,B} {11,B} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {6,S} +19 *2 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} + +C12H7 +multiplicity 2 +1 *3 C u1 p0 c0 {2,D} {9,S} +2 C u0 p0 c0 {1,D} {10,S} {13,S} +3 C u0 p0 c0 {5,B} {6,B} {15,S} +4 C u0 p0 c0 {7,B} {8,B} {18,S} +5 C u0 p0 c0 {3,B} {9,B} {16,S} +6 C u0 p0 c0 {3,B} {11,B} {14,S} +7 C u0 p0 c0 {4,B} {10,B} {17,S} +8 C u0 p0 c0 {4,B} {11,B} {19,S} +9 C u0 p0 c0 {1,S} {5,B} {12,B} +10 C u0 p0 c0 {2,S} {7,B} {12,B} +11 C u0 p0 c0 {6,B} {8,B} {12,B} +12 C u0 p0 c0 {9,B} {10,B} {11,B} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {8,S} + +C10H8 +1 C u0 p0 c0 {2,B} {8,B} {11,S} +2 C u0 p0 c0 {1,B} {5,B} {12,S} +3 C u0 p0 c0 {4,B} {6,B} {15,S} +4 C u0 p0 c0 {3,B} {7,B} {16,S} +5 *1 C u0 p0 c0 {2,B} {9,B} {13,S} +6 C u0 p0 c0 {3,B} {9,B} {14,S} +7 C u0 p0 c0 {4,B} {10,B} {17,S} +8 C u0 p0 c0 {1,B} {10,B} {18,S} +9 C u0 p0 c0 {5,B} {6,B} {10,B} +10 C u0 p0 c0 {7,B} {8,B} {9,B} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 *2 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} + +C10H7 +multiplicity 2 +1 *3 C u1 p0 c0 {2,B} {9,B} +2 C u0 p0 c0 {1,B} {3,B} {11,S} +3 C u0 p0 c0 {2,B} {8,B} {12,S} +4 C u0 p0 c0 {5,B} {6,B} {14,S} +5 C u0 p0 c0 {4,B} {7,B} {15,S} +6 C u0 p0 c0 {4,B} {9,B} {13,S} +7 C u0 p0 c0 {5,B} {10,B} {16,S} +8 C u0 p0 c0 {3,B} {10,B} {17,S} +9 C u0 p0 c0 {1,B} {6,B} {10,B} +10 C u0 p0 c0 {7,B} {8,B} {9,B} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} + +C10H8-2 +1 *1 C u0 p0 c0 {2,B} {8,B} {11,S} +2 C u0 p0 c0 {1,B} {5,B} {12,S} +3 C u0 p0 c0 {4,B} {6,B} {15,S} +4 C u0 p0 c0 {3,B} {7,B} {16,S} +5 C u0 p0 c0 {2,B} {9,B} {13,S} +6 C u0 p0 c0 {3,B} {9,B} {14,S} +7 C u0 p0 c0 {4,B} {10,B} {17,S} +8 C u0 p0 c0 {1,B} {10,B} {18,S} +9 C u0 p0 c0 {5,B} {6,B} {10,B} +10 C u0 p0 c0 {7,B} {8,B} {9,B} +11 *2 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} + +C10H7-2 +multiplicity 2 +1 *3 C u1 p0 c0 {2,B} {3,B} +2 C u0 p0 c0 {1,B} {6,B} {11,S} +3 C u0 p0 c0 {1,B} {9,B} {12,S} +4 C u0 p0 c0 {5,B} {7,B} {15,S} +5 C u0 p0 c0 {4,B} {8,B} {16,S} +6 C u0 p0 c0 {2,B} {10,B} {13,S} +7 C u0 p0 c0 {4,B} {10,B} {14,S} +8 C u0 p0 c0 {5,B} {9,B} {17,S} +9 C u0 p0 c0 {3,B} {8,B} {10,B} +10 C u0 p0 c0 {6,B} {7,B} {9,B} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} + diff --git a/input/kinetics/families/H_Abstraction/training/reactions.py b/input/kinetics/families/H_Abstraction/training/reactions.py index 700517e1ad..cf36027774 100644 --- a/input/kinetics/families/H_Abstraction/training/reactions.py +++ b/input/kinetics/families/H_Abstraction/training/reactions.py @@ -5321,3 +5321,273 @@ """, ) +entry( + index = 1589, + label = "C6H6 + H <=> H2 + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (4.57e+08, 'cm^3/(mol*s)'), + n = 1.88, + Ea = (14.839, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + reference = Article( + authors = ['Semenikhin, A. S.', 'Savchenkova, A. S.', 'Chechet, I. V.', 'Matveev, S. G.', 'Liu, Z.', 'Frenklach, M.', 'Mebel, A. M.'], + title = u'Rate constants for H abstraction from benzo(a)pyrene and chrysene: a theoretical study', + journal = 'Physical Chemistry Chemical Physics', + volume = '19 (37)', + pages = '25401-25413', + year = '2017', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +G3(MP2,CC)//B3LYP +""", +) + +entry( + index = 1590, + label = "C12H8 + H <=> H2 + C12H7", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (3.27e+08, 'cm^3/(mol*s)'), + n = 1.71, + Ea = (16.236, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 4, + reference = Article( + authors = ['Violi, A.', 'Truong, T. N.', 'Sarofim, A. F.'], + title = u'Kinetics of Hydrogen Abstraction Reactions from Polycyclic Aromatic Hydrocarbons by H Atoms', + journal = 'The Journal of Physical Chemistry A', + volume = '108 (22)', + pages = '4846-4852', + year = '2004', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +B3LYP structural and vibrational information with BH&HLYP corrected barrier +""", +) + +entry( + index = 1591, + label = "C6H6 + OH <=> H2O + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (3.88e-20, 'cm^3/(molecule*s)'), + n = 2.683, + Ea = (0.7333, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 1, + reference = Article( + authors = ['Seta, T.', 'Nakajima, M.', 'Miyoshi, A.'], + title = u'High-Temperature Reactions of OH Radicals with Benzene and Toluene', + journal = 'The Journal of Physical Chemistry A', + volume = '110 (15)', + pages = '5081-5090', + year = '2006', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +CBS-QB3 + Exp. +""", +) + +entry( + index = 1592, + label = "C6H6 + CH3_p23 <=> CH4b + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (3.07e-21, 'cm^3/(molecule*s)'), + n = 2.88, + Ea = (13.332, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + reference = Article( + authors = ['Mai, T. V. T.', 'Ratkiewicz, A.', 'Duong, M. v.', 'Huynh, L. K.'], + title = u'Direct ab initio study of the C6H6+CH3/C2H5=C6H5+CH4/C2H6 reactions', + journal = 'Chemical Physics Letters', + volume = '646', + pages = '102-109', + year = '2016', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +CCSD(T)/CBS//BH&HLYP/cc-pVDZ, and canonical variational transition state theory (CVT) with corrections for small curvaturetunneling (SCT) and hindered internal rotation (HIR) +""", +) + +entry( + index = 1593, + label = "C6H6 + C2H5 <=> C2H6 + C6H5", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (2.62e-22, 'cm^3/(molecule*s)'), + n = 3.11, + Ea = (18.66, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + reference = Article( + authors = ['Mai, T. V. T.', 'Ratkiewicz, A.', 'Duong, M. v.', 'Huynh, L. K.'], + title = u'Direct ab initio study of the C6H6+CH3/C2H5=C6H5+CH4/C2H6 reactions', + journal = 'Chemical Physics Letters', + volume = '646', + pages = '102-109', + year = '2016', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +CCSD(T)/CBS//BH&HLYP/cc-pVDZ, and canonical variational transition state theory (CVT) with corrections for small curvaturetunneling (SCT) and hindered internal rotation (HIR) +""", +) + +entry( + index = 1594, + label = "C10H8 + H <=> H2 + C10H7", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (3.91e+08, 'cm^3/(mol*s)'), + n = 1.84, + Ea = (14.973, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + reference = Article( + authors = ['Semenikhin, A. S.', 'Savchenkova, A. S.', 'Chechet, I. V.', 'Matveev, S. G.', 'Liu, Z.', 'Frenklach, M.', 'Mebel, A. M.'], + title = u'Rate constants for H abstraction from benzo(a)pyrene and chrysene: a theoretical study', + journal = 'Physical Chemistry Chemical Physics', + volume = '19 (37)', + pages = '25401-25413', + year = '2017', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +G3(MP2,CC)//B3LYP +""", +) + +entry( + index = 1595, + label = "C10H8-2 + H <=> H2 + C10H7-2", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (4.04e+08, 'cm^3/(mol*s)'), + n = 1.83, + Ea = (14.98, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + reference = Article( + authors = ['Semenikhin, A. S.', 'Savchenkova, A. S.', 'Chechet, I. V.', 'Matveev, S. G.', 'Liu, Z.', 'Frenklach, M.', 'Mebel, A. M.'], + title = u'Rate constants for H abstraction from benzo(a)pyrene and chrysene: a theoretical study', + journal = 'Physical Chemistry Chemical Physics', + volume = '19 (37)', + pages = '25401-25413', + year = '2017', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +G3(MP2,CC)//B3LYP +""", +) + +entry( + index = 1596, + label = "C6H5 + H2 <=> C6H6 + H", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (16900, 'cm^3/(mol*s)'), + n = 2.63, + Ea = (4.559, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + reference = Article( + authors = ['Semenikhin, A. S.', 'Savchenkova, A. S.', 'Chechet, I. V.', 'Matveev, S. G.', 'Liu, Z.', 'Frenklach, M.', 'Mebel, A. M.'], + title = u'Rate constants for H abstraction from benzo(a)pyrene and chrysene: a theoretical study', + journal = 'Physical Chemistry Chemical Physics', + volume = '19 (37)', + pages = '25401-25413', + year = '2017', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +G3(MP2,CC)//B3LYP +""", +) + +entry( + index = 1597, + label = "C10H7 + H2 <=> C10H8 + H", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (15800, 'cm^3/(mol*s)'), + n = 2.63, + Ea = (4.107, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + reference = Article( + authors = ['Semenikhin, A. S.', 'Savchenkova, A. S.', 'Chechet, I. V.', 'Matveev, S. G.', 'Liu, Z.', 'Frenklach, M.', 'Mebel, A. M.'], + title = u'Rate constants for H abstraction from benzo(a)pyrene and chrysene: a theoretical study', + journal = 'Physical Chemistry Chemical Physics', + volume = '19 (37)', + pages = '25401-25413', + year = '2017', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +G3(MP2,CC)//B3LYP +""", +) + +entry( + index = 1598, + label = "C10H7-2 + H2 <=> C10H8-2 + H", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (18400, 'cm^3/(mol*s)'), + n = 2.61, + Ea = (4.446, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + reference = Article( + authors = ['Semenikhin, A. S.', 'Savchenkova, A. S.', 'Chechet, I. V.', 'Matveev, S. G.', 'Liu, Z.', 'Frenklach, M.', 'Mebel, A. M.'], + title = u'Rate constants for H abstraction from benzo(a)pyrene and chrysene: a theoretical study', + journal = 'Physical Chemistry Chemical Physics', + volume = '19 (37)', + pages = '25401-25413', + year = '2017', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +G3(MP2,CC)//B3LYP +""", +) + From 1451319a8afa9390b6f356d6e94c5148d9e2f9c1 Mon Sep 17 00:00:00 2001 From: Te-Chun Chu Date: Thu, 17 May 2018 16:31:18 -0400 Subject: [PATCH 108/203] Add training reactions of R_addition_multiple bond MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit 1. Toluene+H <=> C7H9(CC1=CC=C[CH]C1) 2. Toluene+H <=> C7H9(CC1C=C[CH]CC=1) From J. Am. Chem. Soc. 2016, 138, 2690−2704, Bao et al. system-specific (SS) QRRK approach is adjusted with SS parameters to agree with multistructural canonical variational transition state theory with multidimensional tunneling (MS-CVT/SCT) at the high-pressure limit The MPW1K/MG3S level of theory --- .../training/dictionary.txt | 72 +++++++++++++++++++ .../training/reactions.py | 54 ++++++++++++++ 2 files changed, 126 insertions(+) diff --git a/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt b/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt index 079f14acfb..1faf6e332e 100644 --- a/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt +++ b/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt @@ -6409,3 +6409,75 @@ C7H6-3 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} +C7H8-14 +1 *2 C u0 p0 c0 {2,B} {4,B} {9,S} +2 C u0 p0 c0 {1,B} {3,B} {10,S} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 *1 C u0 p0 c0 {1,B} {6,B} {8,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {4,B} {5,B} {7,S} +7 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} + +C7H9-28 +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {9,S} +2 C u0 p0 c0 {1,D} {4,S} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 *2 C u1 p0 c0 {2,S} {7,S} {11,S} +5 C u0 p0 c0 {3,D} {6,S} {7,S} +6 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +7 *1 C u0 p0 c0 {4,S} {5,S} {15,S} {16,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 *3 H u0 p0 c0 {7,S} + +C7H8-15 +1 *1 C u0 p0 c0 {2,B} {4,B} {9,S} +2 *2 C u0 p0 c0 {1,B} {3,B} {10,S} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {1,B} {6,B} {8,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {4,B} {5,B} {7,S} +7 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} + +C7H9-29 +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {8,S} +2 C u0 p0 c0 {1,D} {5,S} {9,S} +3 *2 C u1 p0 c0 {1,S} {7,S} {11,S} +4 C u0 p0 c0 {5,D} {7,S} {10,S} +5 C u0 p0 c0 {2,S} {4,D} {6,S} +6 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +7 *1 C u0 p0 c0 {3,S} {4,S} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 *3 H u0 p0 c0 {7,S} + diff --git a/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py b/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py index 5c4a0ff0ff..5cf3c80215 100644 --- a/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py +++ b/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py @@ -3836,3 +3836,57 @@ """, ) +entry( + index = 217, + label = "C7H8-14 + H <=> C7H9-28", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (5.726e+07, 'cm^3/(mol*s)'), + n = 1.725, + Ea = (2.395, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + reference = Article( + authors = ['Bao, J. L.', 'Zheng, J.', 'Truhlar, D. G.'], + title = u'Kinetics of Hydrogen Radical Reactions with Toluene Including Chemical Activation Theory Employing System-Specific Quantum RRK Theory Calibrated by Variational Transition State Theory', + journal = 'Journal of the American Chemical Society', + volume = '138 (8)', + pages = '2690-2704', + year = '2016', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +System-specific (SS) QRRK approach is adjusted with SS parameters to agree with multistructural canonical variational transition state theory with multidimensional tunneling (MS-CVT/SCT) at the high-pressure limit. The MPW1K/MG3S level of theory +""", +) + +entry( + index = 218, + label = "C7H8-15 + H <=> C7H9-29", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.757e+07, 'cm^3/(mol*s)'), + n = 1.859, + Ea = (2.679, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + reference = Article( + authors = ['Bao, J. L.', 'Zheng, J.', 'Truhlar, D. G.'], + title = u'Kinetics of Hydrogen Radical Reactions with Toluene Including Chemical Activation Theory Employing System-Specific Quantum RRK Theory Calibrated by Variational Transition State Theory', + journal = 'Journal of the American Chemical Society', + volume = '138 (8)', + pages = '2690-2704', + year = '2016', + ), + referenceType = 'theory', + shortDesc = u"""""", + longDesc = +u""" +System-specific (SS) QRRK approach is adjusted with SS parameters to agree with multistructural canonical variational transition state theory with multidimensional tunneling (MS-CVT/SCT) at the high-pressure limit. The MPW1K/MG3S level of theory +""", +) + From abb8489b56d079e5d86e4fd4bce2fb4e83656352 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Tue, 12 Jun 2018 17:10:04 -0400 Subject: [PATCH 109/203] make R_Addition_MultipleBond training reaction references unicode --- .../training/reactions.py | 490 +++++++++--------- 1 file changed, 245 insertions(+), 245 deletions(-) diff --git a/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py b/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py index 5cf3c80215..29870d55ef 100644 --- a/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py +++ b/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py @@ -20,12 +20,12 @@ Tmax = (493, 'K'), ), reference = Article( - authors = ["Garcia Dominguez, J.A.", "Trotman-Dickenson, A.F."], + authors = [u"Garcia Dominguez, J.A.", u"Trotman-Dickenson, A.F."], title = u'The reactions of alkyl radicals. Part IX. The addition of methyl, ethyl, isopropyl, and t-butyl radicals to acetylene and the isomerization of alkenyl radicals', - journal = "J. Chem. Soc.", - pages = """940-944""", - year = "1962", - url = "http://kinetics.nist.gov/kinetics/Detail?id=1962GAR/TRO940-944:1", + journal = u"J. Chem. Soc.", + pages = u"""940-944""", + year = u"1962", + url = u"http://kinetics.nist.gov/kinetics/Detail?id=1962GAR/TRO940-944:1", ), longDesc = u""" @@ -49,12 +49,12 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["J. W. Allen", "C. F. Goldsmith", "W. H. Green"], + authors = [u"J. W. Allen", u"C. F. Goldsmith", u"W. H. Green"], title = u'Automatic Estimation of Pressure-Dependent Rate Coefficients', - journal = "Phys. Chem. Chem. Phys.", - volume = "???", - pages = """???-???""", - year = "2011 (accepted)", + journal = u"Phys. Chem. Chem. Phys.", + volume = u"???", + pages = u"""???-???""", + year = u"2011 (accepted)", ), referenceType = "theory", shortDesc = u"""CFG VTST calculations at RQCISD(T)/CBS//B3LYP/6-311++G(d,p) level""", @@ -100,12 +100,12 @@ Tmax = (2500, 'K'), ), reference = Article( - authors = ["Wang, K.", "Villano, S.M.", "Dean, A.M."], + authors = [u"Wang, K.", u"Villano, S.M.", u"Dean, A.M."], title = u'Reactions of allylic radicals that impact molecular weight growth kinetics', - journal = "PCCP", - pages = """6255-6273""", - year = "2015", - url = "http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP05308G", + journal = u"PCCP", + pages = u"""6255-6273""", + year = u"2015", + url = u"http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP05308G", ), longDesc = u""" @@ -128,12 +128,12 @@ Tmax = (2500, 'K'), ), reference = Article( - authors = ["Wang, K.", "Villano, S.M.", "Dean, A.M."], + authors = [u"Wang, K.", u"Villano, S.M.", u"Dean, A.M."], title = u'Reactions of allylic radicals that impact molecular weight growth kinetics', - journal = "PCCP", - pages = """6255-6273""", - year = "2015", - url = "http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP05308G", + journal = u"PCCP", + pages = u"""6255-6273""", + year = u"2015", + url = u"http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP05308G", ), longDesc = u""" @@ -156,12 +156,12 @@ Tmax = (2500, 'K'), ), reference = Article( - authors = ["Wang, K.", "Villano, S.M.", "Dean, A.M."], + authors = [u"Wang, K.", u"Villano, S.M.", u"Dean, A.M."], title = u'Reactions of allylic radicals that impact molecular weight growth kinetics', - journal = "PCCP", - pages = """6255-6273""", - year = "2015", - url = "http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP05308G", + journal = u"PCCP", + pages = u"""6255-6273""", + year = u"2015", + url = u"http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP05308G", ), longDesc = u""" @@ -184,12 +184,12 @@ Tmax = (2500, 'K'), ), reference = Article( - authors = ["Wang, K.", "Villano, S.M.", "Dean, A.M."], + authors = [u"Wang, K.", u"Villano, S.M.", u"Dean, A.M."], title = u'Reactions of allylic radicals that impact molecular weight growth kinetics', - journal = "PCCP", - pages = """6255-6273""", - year = "2015", - url = "http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP05308G", + journal = u"PCCP", + pages = u"""6255-6273""", + year = u"2015", + url = u"http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP05308G", ), longDesc = u""" @@ -212,12 +212,12 @@ Tmax = (2500, 'K'), ), reference = Article( - authors = ["Wang, K.", "Villano, S.M.", "Dean, A.M."], + authors = [u"Wang, K.", u"Villano, S.M.", u"Dean, A.M."], title = u'Reactions of allylic radicals that impact molecular weight growth kinetics', - journal = "PCCP", - pages = """6255-6273""", - year = "2015", - url = "http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP05308G", + journal = u"PCCP", + pages = u"""6255-6273""", + year = u"2015", + url = u"http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP05308G", ), longDesc = u""" @@ -240,12 +240,12 @@ Tmax = (2500, 'K'), ), reference = Article( - authors = ["Wang, K.", "Villano, S.M.", "Dean, A.M."], + authors = [u"Wang, K.", u"Villano, S.M.", u"Dean, A.M."], title = u'Reactions of allylic radicals that impact molecular weight growth kinetics', - journal = "PCCP", - pages = """6255-6273""", - year = "2015", - url = "http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP05308G", + journal = u"PCCP", + pages = u"""6255-6273""", + year = u"2015", + url = u"http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP05308G", ), longDesc = u""" @@ -521,12 +521,12 @@ ), rank = 2, reference = Article( - authors = ['da Silva, G.', 'Cole, J. A.', 'Bozzelli, J. W.'], + authors = [u'da Silva, G.', u'Cole, J. A.', u'Bozzelli, J. W.'], title = u'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', - journal = 'The Journal of Physical Chemistry A', - volume = '114 (6)', - pages = '2275-2283', - year = '2010', + journal = u'The Journal of Physical Chemistry A', + volume = u'114 (6)', + pages = u'2275-2283', + year = u'2010', ), referenceType = 'theory', shortDesc = u"""""", @@ -543,12 +543,12 @@ kinetics = Arrhenius(A=(4.16e+10, 's^-1'), n=1.24, Ea=(65.98, 'kcal/mol'), T0=(1, 'K')), rank = 2, reference = Article( - authors = ['da Silva, G.', 'Cole, J. A.', 'Bozzelli, J. W.'], + authors = [u'da Silva, G.', u'Cole, J. A.', u'Bozzelli, J. W.'], title = u'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', - journal = 'The Journal of Physical Chemistry A', - volume = '114 (6)', - pages = '2275-2283', - year = '2010', + journal = u'The Journal of Physical Chemistry A', + volume = u'114 (6)', + pages = u'2275-2283', + year = u'2010', ), referenceType = 'theory', shortDesc = u"""""", @@ -565,12 +565,12 @@ kinetics = Arrhenius(A=(42, 'cm^3/(mol*s)'), n=3.27, Ea=(11, 'kcal/mol'), T0=(1, 'K')), rank = 2, reference = Article( - authors = ['da Silva, G.', 'Cole, J. A.', 'Bozzelli, J. W.'], + authors = [u'da Silva, G.', u'Cole, J. A.', u'Bozzelli, J. W.'], title = u'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', - journal = 'The Journal of Physical Chemistry A', - volume = '114 (6)', - pages = '2275-2283', - year = '2010', + journal = u'The Journal of Physical Chemistry A', + volume = u'114 (6)', + pages = u'2275-2283', + year = u'2010', ), referenceType = 'theory', shortDesc = u"""""", @@ -1076,12 +1076,12 @@ ), rank = 2, reference = Article( - authors = ['Krasnoukhov, V. S.', 'Porfiriev, D. P.', 'Zavershinskiy, I. P.', 'Azyazov, V. N.', 'Mebel, A. M.'], + authors = [u'Krasnoukhov, V. S.', u'Porfiriev, D. P.', u'Zavershinskiy, I. P.', u'Azyazov, V. N.', u'Mebel, A. M.'], title = u'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', - journal = 'The Journal of Physical Chemistry A', - volume = '121 (48)', - pages = '9191–9200', - year = '2017', + journal = u'The Journal of Physical Chemistry A', + volume = u'121 (48)', + pages = u'9191–9200', + year = u'2017', ), referenceType = 'theory', shortDesc = u"""""", @@ -1103,12 +1103,12 @@ ), rank = 2, reference = Article( - authors = ['Krasnoukhov, V. S.', 'Porfiriev, D. P.', 'Zavershinskiy, I. P.', 'Azyazov, V. N.', 'Mebel, A. M.'], + authors = [u'Krasnoukhov, V. S.', u'Porfiriev, D. P.', u'Zavershinskiy, I. P.', u'Azyazov, V. N.', u'Mebel, A. M.'], title = u'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', - journal = 'The Journal of Physical Chemistry A', - volume = '121 (48)', - pages = '9191–9200', - year = '2017', + journal = u'The Journal of Physical Chemistry A', + volume = u'121 (48)', + pages = u'9191–9200', + year = u'2017', ), referenceType = 'theory', shortDesc = u"""""", @@ -1130,12 +1130,12 @@ ), rank = 2, reference = Article( - authors = ['Krasnoukhov, V. S.', 'Porfiriev, D. P.', 'Zavershinskiy, I. P.', 'Azyazov, V. N.', 'Mebel, A. M.'], + authors = [u'Krasnoukhov, V. S.', u'Porfiriev, D. P.', u'Zavershinskiy, I. P.', u'Azyazov, V. N.', u'Mebel, A. M.'], title = u'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', - journal = 'The Journal of Physical Chemistry A', - volume = '121 (48)', - pages = '9191–9200', - year = '2017', + journal = u'The Journal of Physical Chemistry A', + volume = u'121 (48)', + pages = u'9191–9200', + year = u'2017', ), referenceType = 'theory', shortDesc = u"""""", @@ -1157,12 +1157,12 @@ ), rank = 2, reference = Article( - authors = ['Krasnoukhov, V. S.', 'Porfiriev, D. P.', 'Zavershinskiy, I. P.', 'Azyazov, V. N.', 'Mebel, A. M.'], + authors = [u'Krasnoukhov, V. S.', u'Porfiriev, D. P.', u'Zavershinskiy, I. P.', u'Azyazov, V. N.', u'Mebel, A. M.'], title = u'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', - journal = 'The Journal of Physical Chemistry A', - volume = '121 (48)', - pages = '9191–9200', - year = '2017', + journal = u'The Journal of Physical Chemistry A', + volume = u'121 (48)', + pages = u'9191–9200', + year = u'2017', ), referenceType = 'theory', shortDesc = u"""""", @@ -1184,12 +1184,12 @@ ), rank = 2, reference = Article( - authors = ['Krasnoukhov, V. S.', 'Porfiriev, D. P.', 'Zavershinskiy, I. P.', 'Azyazov, V. N.', 'Mebel, A. M.'], + authors = [u'Krasnoukhov, V. S.', u'Porfiriev, D. P.', u'Zavershinskiy, I. P.', u'Azyazov, V. N.', u'Mebel, A. M.'], title = u'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', - journal = 'The Journal of Physical Chemistry A', - volume = '121 (48)', - pages = '9191–9200', - year = '2017', + journal = u'The Journal of Physical Chemistry A', + volume = u'121 (48)', + pages = u'9191–9200', + year = u'2017', ), referenceType = 'theory', shortDesc = u"""""", @@ -3080,12 +3080,12 @@ ), rank = 3, reference = Article( - authors = ['Senosiain, J. P.', 'Klippenstein, S. J.', 'Miller, J. A.'], + authors = [u'Senosiain, J. P.', u'Klippenstein, S. J.', u'Miller, J. A.'], title = u'Pathways and Rate Coefficients for the Decomposition of Vinoxy and Acetyl Radicals', - journal = 'The Journal of Physical Chemistry A', - volume = '110 (17)', - pages = '5772-5781', - year = '2006', + journal = u'The Journal of Physical Chemistry A', + volume = u'110 (17)', + pages = u'5772-5781', + year = u'2006', ), referenceType = 'theory', shortDesc = u"""""", @@ -3107,12 +3107,12 @@ ), rank = 3, reference = Article( - authors = ['Senosiain, J. P.', 'Klippenstein, S. J.', 'Miller, J. A.'], + authors = [u'Senosiain, J. P.', u'Klippenstein, S. J.', u'Miller, J. A.'], title = u'Pathways and Rate Coefficients for the Decomposition of Vinoxy and Acetyl Radicals', - journal = 'The Journal of Physical Chemistry A', - volume = '110 (17)', - pages = '5772-5781', - year = '2006', + journal = u'The Journal of Physical Chemistry A', + volume = u'110 (17)', + pages = u'5772-5781', + year = u'2006', ), referenceType = 'theory', shortDesc = u"""""", @@ -3129,12 +3129,12 @@ kinetics = Arrhenius(A=(1.43e+15, 's^-1'), n=-0.15, Ea=(190834, 'J/mol'), T0=(1, 'K')), rank = 3, reference = Article( - authors = ['Senosiain, J. P.', 'Klippenstein, S. J.', 'Miller, J. A.'], + authors = [u'Senosiain, J. P.', u'Klippenstein, S. J.', u'Miller, J. A.'], title = u'Pathways and Rate Coefficients for the Decomposition of Vinoxy and Acetyl Radicals', - journal = 'The Journal of Physical Chemistry A', - volume = '110 (17)', - pages = '5772-5781', - year = '2006', + journal = u'The Journal of Physical Chemistry A', + volume = u'110 (17)', + pages = u'5772-5781', + year = u'2006', ), referenceType = 'theory', shortDesc = u"""""", @@ -3156,12 +3156,12 @@ ), rank = 3, reference = Article( - authors = ['Klippenstein, S. J.', 'Miller, J. A.'], + authors = [u'Klippenstein, S. J.', u'Miller, J. A.'], title = u'The Addition of Hydrogen Atoms to Diacetylene and the Heats of Formation of i-C4H3 and n-C4H3', - journal = 'The Journal of Physical Chemistry A', - volume = '109 (19)', - pages = '4285-4295', - year = '2005', + journal = u'The Journal of Physical Chemistry A', + volume = u'109 (19)', + pages = u'4285-4295', + year = u'2005', ), referenceType = 'theory', shortDesc = u"""""", @@ -3184,12 +3184,12 @@ ), rank = 3, reference = Article( - authors = ['Klippenstein, S. J.', 'Miller, J. A.'], + authors = [u'Klippenstein, S. J.', u'Miller, J. A.'], title = u'The Addition of Hydrogen Atoms to Diacetylene and the Heats of Formation of i-C4H3 and n-C4H3', - journal = 'The Journal of Physical Chemistry A', - volume = '109 (19)', - pages = '4285-4295', - year = '2005', + journal = u'The Journal of Physical Chemistry A', + volume = u'109 (19)', + pages = u'4285-4295', + year = u'2005', ), referenceType = 'theory', shortDesc = u"""""", @@ -3212,12 +3212,12 @@ ), rank = 2, reference = Article( - authors = ['Ribeiro, J. M.', 'Mebel, A. M.'], + authors = [u'Ribeiro, J. M.', u'Mebel, A. M.'], title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = 'Physical Chemistry Chemical Physics', - volume = '19 (22)', - pages = '14543-14554', - year = '2017', + journal = u'Physical Chemistry Chemical Physics', + volume = u'19 (22)', + pages = u'14543-14554', + year = u'2017', ), referenceType = 'theory', shortDesc = u"""""", @@ -3239,12 +3239,12 @@ ), rank = 2, reference = Article( - authors = ['Ribeiro, J. M.', 'Mebel, A. M.'], + authors = [u'Ribeiro, J. M.', u'Mebel, A. M.'], title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = 'Physical Chemistry Chemical Physics', - volume = '19 (22)', - pages = '14543-14554', - year = '2017', + journal = u'Physical Chemistry Chemical Physics', + volume = u'19 (22)', + pages = u'14543-14554', + year = u'2017', ), referenceType = 'theory', shortDesc = u"""""", @@ -3266,12 +3266,12 @@ ), rank = 2, reference = Article( - authors = ['Ribeiro, J. M.', 'Mebel, A. M.'], + authors = [u'Ribeiro, J. M.', u'Mebel, A. M.'], title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = 'Physical Chemistry Chemical Physics', - volume = '19 (22)', - pages = '14543-14554', - year = '2017', + journal = u'Physical Chemistry Chemical Physics', + volume = u'19 (22)', + pages = u'14543-14554', + year = u'2017', ), referenceType = 'theory', shortDesc = u"""""", @@ -3293,12 +3293,12 @@ ), rank = 2, reference = Article( - authors = ['Ribeiro, J. M.', 'Mebel, A. M.'], + authors = [u'Ribeiro, J. M.', u'Mebel, A. M.'], title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = 'Physical Chemistry Chemical Physics', - volume = '19 (22)', - pages = '14543-14554', - year = '2017', + journal = u'Physical Chemistry Chemical Physics', + volume = u'19 (22)', + pages = u'14543-14554', + year = u'2017', ), referenceType = 'theory', shortDesc = u"""""", @@ -3320,12 +3320,12 @@ ), rank = 2, reference = Article( - authors = ['Ribeiro, J. M.', 'Mebel, A. M.'], + authors = [u'Ribeiro, J. M.', u'Mebel, A. M.'], title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = 'Physical Chemistry Chemical Physics', - volume = '19 (22)', - pages = '14543-14554', - year = '2017', + journal = u'Physical Chemistry Chemical Physics', + volume = u'19 (22)', + pages = u'14543-14554', + year = u'2017', ), referenceType = 'theory', shortDesc = u"""""", @@ -3347,12 +3347,12 @@ ), rank = 2, reference = Article( - authors = ['Ribeiro, J. M.', 'Mebel, A. M.'], + authors = [u'Ribeiro, J. M.', u'Mebel, A. M.'], title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = 'Physical Chemistry Chemical Physics', - volume = '19 (22)', - pages = '14543-14554', - year = '2017', + journal = u'Physical Chemistry Chemical Physics', + volume = u'19 (22)', + pages = u'14543-14554', + year = u'2017', ), referenceType = 'theory', shortDesc = u"""""", @@ -3374,12 +3374,12 @@ ), rank = 2, reference = Article( - authors = ['Ribeiro, J. M.', 'Mebel, A. M.'], + authors = [u'Ribeiro, J. M.', u'Mebel, A. M.'], title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = 'Physical Chemistry Chemical Physics', - volume = '19 (22)', - pages = '14543-14554', - year = '2017', + journal = u'Physical Chemistry Chemical Physics', + volume = u'19 (22)', + pages = u'14543-14554', + year = u'2017', ), referenceType = 'theory', shortDesc = u"""""", @@ -3401,12 +3401,12 @@ ), rank = 2, reference = Article( - authors = ['Ribeiro, J. M.', 'Mebel, A. M.'], + authors = [u'Ribeiro, J. M.', u'Mebel, A. M.'], title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = 'Physical Chemistry Chemical Physics', - volume = '19 (22)', - pages = '14543-14554', - year = '2017', + journal = u'Physical Chemistry Chemical Physics', + volume = u'19 (22)', + pages = u'14543-14554', + year = u'2017', ), referenceType = 'theory', shortDesc = u"""""", @@ -3428,12 +3428,12 @@ ), rank = 2, reference = Article( - authors = ['Ribeiro, J. M.', 'Mebel, A. M.'], + authors = [u'Ribeiro, J. M.', u'Mebel, A. M.'], title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = 'Physical Chemistry Chemical Physics', - volume = '19 (22)', - pages = '14543-14554', - year = '2017', + journal = u'Physical Chemistry Chemical Physics', + volume = u'19 (22)', + pages = u'14543-14554', + year = u'2017', ), referenceType = 'theory', shortDesc = u"""""", @@ -3450,12 +3450,12 @@ kinetics = Arrhenius(A=(5.385e+09, 's^-1'), n=1.347, Ea=(37.909, 'kcal/mol'), T0=(1, 'K')), rank = 2, reference = Article( - authors = ['Ribeiro, J. M.', 'Mebel, A. M.'], + authors = [u'Ribeiro, J. M.', u'Mebel, A. M.'], title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = 'Physical Chemistry Chemical Physics', - volume = '19 (22)', - pages = '14543-14554', - year = '2017', + journal = u'Physical Chemistry Chemical Physics', + volume = u'19 (22)', + pages = u'14543-14554', + year = u'2017', ), referenceType = 'theory', shortDesc = u"""""", @@ -3472,12 +3472,12 @@ kinetics = Arrhenius(A=(4.905e+11, 's^-1'), n=0.877, Ea=(54.203, 'kcal/mol'), T0=(1, 'K')), rank = 2, reference = Article( - authors = ['Ribeiro, J. M.', 'Mebel, A. M.'], + authors = [u'Ribeiro, J. M.', u'Mebel, A. M.'], title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = 'Physical Chemistry Chemical Physics', - volume = '19 (22)', - pages = '14543-14554', - year = '2017', + journal = u'Physical Chemistry Chemical Physics', + volume = u'19 (22)', + pages = u'14543-14554', + year = u'2017', ), referenceType = 'theory', shortDesc = u"""""", @@ -3494,12 +3494,12 @@ kinetics = Arrhenius(A=(2.575e+11, 's^-1'), n=0.753, Ea=(57.151, 'kcal/mol'), T0=(1, 'K')), rank = 2, reference = Article( - authors = ['Ribeiro, J. M.', 'Mebel, A. M.'], + authors = [u'Ribeiro, J. M.', u'Mebel, A. M.'], title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = 'Physical Chemistry Chemical Physics', - volume = '19 (22)', - pages = '14543-14554', - year = '2017', + journal = u'Physical Chemistry Chemical Physics', + volume = u'19 (22)', + pages = u'14543-14554', + year = u'2017', ), referenceType = 'theory', shortDesc = u"""""", @@ -3516,12 +3516,12 @@ kinetics = Arrhenius(A=(1.976e+12, 's^-1'), n=0.79, Ea=(47.629, 'kcal/mol'), T0=(1, 'K')), rank = 2, reference = Article( - authors = ['Ribeiro, J. M.', 'Mebel, A. M.'], + authors = [u'Ribeiro, J. M.', u'Mebel, A. M.'], title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = 'Physical Chemistry Chemical Physics', - volume = '19 (22)', - pages = '14543-14554', - year = '2017', + journal = u'Physical Chemistry Chemical Physics', + volume = u'19 (22)', + pages = u'14543-14554', + year = u'2017', ), referenceType = 'theory', shortDesc = u"""""", @@ -3538,12 +3538,12 @@ kinetics = Arrhenius(A=(5.502e+09, 's^-1'), n=1.257, Ea=(39.226, 'kcal/mol'), T0=(1, 'K')), rank = 2, reference = Article( - authors = ['Ribeiro, J. M.', 'Mebel, A. M.'], + authors = [u'Ribeiro, J. M.', u'Mebel, A. M.'], title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = 'Physical Chemistry Chemical Physics', - volume = '19 (22)', - pages = '14543-14554', - year = '2017', + journal = u'Physical Chemistry Chemical Physics', + volume = u'19 (22)', + pages = u'14543-14554', + year = u'2017', ), referenceType = 'theory', shortDesc = u"""""", @@ -3560,12 +3560,12 @@ kinetics = Arrhenius(A=(1.898e+14, 's^-1'), n=0.366, Ea=(45.569, 'kcal/mol'), T0=(1, 'K')), rank = 2, reference = Article( - authors = ['Ribeiro, J. M.', 'Mebel, A. M.'], + authors = [u'Ribeiro, J. M.', u'Mebel, A. M.'], title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = 'Physical Chemistry Chemical Physics', - volume = '19 (22)', - pages = '14543-14554', - year = '2017', + journal = u'Physical Chemistry Chemical Physics', + volume = u'19 (22)', + pages = u'14543-14554', + year = u'2017', ), referenceType = 'theory', shortDesc = u"""""", @@ -3582,12 +3582,12 @@ kinetics = Arrhenius(A=(7.345e+09, 's^-1'), n=1.312, Ea=(45.774, 'kcal/mol'), T0=(1, 'K')), rank = 2, reference = Article( - authors = ['Ribeiro, J. M.', 'Mebel, A. M.'], + authors = [u'Ribeiro, J. M.', u'Mebel, A. M.'], title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = 'Physical Chemistry Chemical Physics', - volume = '19 (22)', - pages = '14543-14554', - year = '2017', + journal = u'Physical Chemistry Chemical Physics', + volume = u'19 (22)', + pages = u'14543-14554', + year = u'2017', ), referenceType = 'theory', shortDesc = u"""""", @@ -3603,12 +3603,12 @@ kinetics = Arrhenius(A=(2.727e+09, 's^-1'), n=1.411, Ea=(56.058, 'kcal/mol'), T0=(1, 'K')), rank = 2, reference = Article( - authors = ['Ribeiro, J. M.', 'Mebel, A. M.'], + authors = [u'Ribeiro, J. M.', u'Mebel, A. M.'], title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = 'Physical Chemistry Chemical Physics', - volume = '19 (22)', - pages = '14543-14554', - year = '2017', + journal = u'Physical Chemistry Chemical Physics', + volume = u'19 (22)', + pages = u'14543-14554', + year = u'2017', ), referenceType = 'theory', shortDesc = u"""""", @@ -3625,12 +3625,12 @@ kinetics = Arrhenius(A=(1.246e+09, 's^-1'), n=1.319, Ea=(35.573, 'kcal/mol'), T0=(1, 'K')), rank = 2, reference = Article( - authors = ['Ribeiro, J. M.', 'Mebel, A. M.'], + authors = [u'Ribeiro, J. M.', u'Mebel, A. M.'], title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = 'Physical Chemistry Chemical Physics', - volume = '19 (22)', - pages = '14543-14554', - year = '2017', + journal = u'Physical Chemistry Chemical Physics', + volume = u'19 (22)', + pages = u'14543-14554', + year = u'2017', ), referenceType = 'theory', shortDesc = u"""""", @@ -3647,12 +3647,12 @@ kinetics = Arrhenius(A=(2.977e+09, 's^-1'), n=1.37, Ea=(41.408, 'kcal/mol'), T0=(1, 'K')), rank = 2, reference = Article( - authors = ['Zádor, J.', 'Miller, J. A.'], + authors = [u'Zádor, J.', u'Miller, J. A.'], title = u'Adventures on the C3H5O potential energy surface: OH + propyne, OH + allene and related reactions', - journal = 'Proceedings of the Combustion Institute', - volume = '35 (1)', - pages = '181-188', - year = '2015', + journal = u'Proceedings of the Combustion Institute', + volume = u'35 (1)', + pages = u'181-188', + year = u'2015', ), referenceType = 'theory', shortDesc = u"""""", @@ -3669,12 +3669,12 @@ kinetics = Arrhenius(A=(2.022e+12, 's^-1'), n=0.577, Ea=(41.055, 'kcal/mol'), T0=(1, 'K')), rank = 2, reference = Article( - authors = ['Zádor, J.', 'Miller, J. A.'], + authors = [u'Zádor, J.', u'Miller, J. A.'], title = u'Adventures on the C3H5O potential energy surface: OH + propyne, OH + allene and related reactions', - journal = 'Proceedings of the Combustion Institute', - volume = '35 (1)', - pages = '181-188', - year = '2015', + journal = u'Proceedings of the Combustion Institute', + volume = u'35 (1)', + pages = u'181-188', + year = u'2015', ), referenceType = 'theory', shortDesc = u"""""", @@ -3696,12 +3696,12 @@ ), rank = 2, reference = Article( - authors = ['Zádor, J.', 'Miller, J. A.'], + authors = [u'Zádor, J.', u'Miller, J. A.'], title = u'Adventures on the C3H5O potential energy surface: OH + propyne, OH + allene and related reactions', - journal = 'Proceedings of the Combustion Institute', - volume = '35 (1)', - pages = '181-188', - year = '2015', + journal = u'Proceedings of the Combustion Institute', + volume = u'35 (1)', + pages = u'181-188', + year = u'2015', ), referenceType = 'theory', shortDesc = u"""""", @@ -3723,12 +3723,12 @@ ), rank = 2, reference = Article( - authors = ['Zádor, J.', 'Miller, J. A.'], + authors = [u'Zádor, J.', u'Miller, J. A.'], title = u'Adventures on the C3H5O potential energy surface: OH + propyne, OH + allene and related reactions', - journal = 'Proceedings of the Combustion Institute', - volume = '35 (1)', - pages = '181-188', - year = '2015', + journal = u'Proceedings of the Combustion Institute', + volume = u'35 (1)', + pages = u'181-188', + year = u'2015', ), referenceType = 'theory', shortDesc = u"""""", @@ -3750,12 +3750,12 @@ ), rank = 2, reference = Article( - authors = ['Zádor, J.', 'Miller, J. A.'], + authors = [u'Zádor, J.', u'Miller, J. A.'], title = u'Adventures on the C3H5O potential energy surface: OH + propyne, OH + allene and related reactions', - journal = 'Proceedings of the Combustion Institute', - volume = '35 (1)', - pages = '181-188', - year = '2015', + journal = u'Proceedings of the Combustion Institute', + volume = u'35 (1)', + pages = u'181-188', + year = u'2015', ), referenceType = 'theory', shortDesc = u"""""", @@ -3777,12 +3777,12 @@ ), rank = 2, reference = Article( - authors = ['Zádor, J.', 'Miller, J. A.'], + authors = [u'Zádor, J.', u'Miller, J. A.'], title = u'Adventures on the C3H5O potential energy surface: OH + propyne, OH + allene and related reactions', - journal = 'Proceedings of the Combustion Institute', - volume = '35 (1)', - pages = '181-188', - year = '2015', + journal = u'Proceedings of the Combustion Institute', + volume = u'35 (1)', + pages = u'181-188', + year = u'2015', ), referenceType = 'theory', shortDesc = u"""""", @@ -3799,12 +3799,12 @@ kinetics = Arrhenius(A=(4.06e+10, 's^-1'), n=1.16, Ea=(26.18, 'kcal/mol'), T0=(1, 'K')), rank = 2, reference = Article( - authors = ['da Silva, G.', 'Cole, J. A.', 'Bozzelli, J. W.'], + authors = [u'da Silva, G.', u'Cole, J. A.', u'Bozzelli, J. W.'], title = u'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', - journal = 'The Journal of Physical Chemistry A', - volume = '114 (6)', - pages = '2275-2283', - year = '2010', + journal = u'The Journal of Physical Chemistry A', + volume = u'114 (6)', + pages = u'2275-2283', + year = u'2010', ), referenceType = 'theory', shortDesc = u"""""", @@ -3821,12 +3821,12 @@ kinetics = Arrhenius(A=(1.02e+13, 's^-1'), n=0.34, Ea=(46.7, 'kcal/mol'), T0=(1, 'K')), rank = 2, reference = Article( - authors = ['da Silva, G.', 'Cole, J. A.', 'Bozzelli, J. W.'], + authors = [u'da Silva, G.', u'Cole, J. A.', u'Bozzelli, J. W.'], title = u'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', - journal = 'The Journal of Physical Chemistry A', - volume = '114 (6)', - pages = '2275-2283', - year = '2010', + journal = u'The Journal of Physical Chemistry A', + volume = u'114 (6)', + pages = u'2275-2283', + year = u'2010', ), referenceType = 'theory', shortDesc = u"""""", @@ -3848,12 +3848,12 @@ ), rank = 3, reference = Article( - authors = ['Bao, J. L.', 'Zheng, J.', 'Truhlar, D. G.'], + authors = [u'Bao, J. L.', u'Zheng, J.', u'Truhlar, D. G.'], title = u'Kinetics of Hydrogen Radical Reactions with Toluene Including Chemical Activation Theory Employing System-Specific Quantum RRK Theory Calibrated by Variational Transition State Theory', - journal = 'Journal of the American Chemical Society', - volume = '138 (8)', - pages = '2690-2704', - year = '2016', + journal = u'Journal of the American Chemical Society', + volume = u'138 (8)', + pages = u'2690-2704', + year = u'2016', ), referenceType = 'theory', shortDesc = u"""""", @@ -3875,12 +3875,12 @@ ), rank = 3, reference = Article( - authors = ['Bao, J. L.', 'Zheng, J.', 'Truhlar, D. G.'], + authors = [u'Bao, J. L.', u'Zheng, J.', u'Truhlar, D. G.'], title = u'Kinetics of Hydrogen Radical Reactions with Toluene Including Chemical Activation Theory Employing System-Specific Quantum RRK Theory Calibrated by Variational Transition State Theory', - journal = 'Journal of the American Chemical Society', - volume = '138 (8)', - pages = '2690-2704', - year = '2016', + journal = u'Journal of the American Chemical Society', + volume = u'138 (8)', + pages = u'2690-2704', + year = u'2016', ), referenceType = 'theory', shortDesc = u"""""", From ee2bb8d2c714c51fb3afdff5f3f61295b1dc2771 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Wed, 13 Jun 2018 10:48:53 -0400 Subject: [PATCH 110/203] remove duplicate entry locations from CO_Disproportionation tree --- input/kinetics/families/CO_Disproportionation/groups.py | 3 --- 1 file changed, 3 deletions(-) diff --git a/input/kinetics/families/CO_Disproportionation/groups.py b/input/kinetics/families/CO_Disproportionation/groups.py index 77955faaba..a968e2c0ce 100644 --- a/input/kinetics/families/CO_Disproportionation/groups.py +++ b/input/kinetics/families/CO_Disproportionation/groups.py @@ -1505,9 +1505,6 @@ L5: C_rad/H/NonDeO L6: C_rad/H/CsO L6: C_rad/H/O2 - L5: C_rad/H/NonDeS - L6: C_rad/H/CsS - L6: C_rad/H/S2 L5: C_rad/H/NonDeN L5: C_rad/H/NonDeS L6: C_rad/H/CsS From 761ac26d9b75bdb348b28502cdd0434641db4c84 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Thu, 14 Jun 2018 13:51:16 -0400 Subject: [PATCH 111/203] replaced \'s with /'s in many reaction descriptions --- .../training/reactions.py | 4 +- .../training/reactions.py | 8 +- .../training/reactions.py | 4 +- .../Intra_ene_reaction/training/reactions.py | 4 +- .../intra_H_migration/training/reactions.py | 80 +++++++++---------- 5 files changed, 50 insertions(+), 50 deletions(-) diff --git a/input/kinetics/families/1,4_Cyclic_birad_scission/training/reactions.py b/input/kinetics/families/1,4_Cyclic_birad_scission/training/reactions.py index f0fd927d88..f79dd7be23 100644 --- a/input/kinetics/families/1,4_Cyclic_birad_scission/training/reactions.py +++ b/input/kinetics/families/1,4_Cyclic_birad_scission/training/reactions.py @@ -15,7 +15,7 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(3.208e+11, 's^-1'), n=0.001, Ea=(25.838, 'kcal/mol'), T0=(1, 'K')), rank = 3, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2012_Matsugi_C3H3_C7H7_highP""", + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2012_Matsugi_C3H3_C7H7_highP""", longDesc = u""" Taken from entry: W4 <=> W8 @@ -28,7 +28,7 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(5.623e+09, 's^-1'), n=0.522, Ea=(43.633, 'kcal/mol'), T0=(1, 'K')), rank = 3, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2012_Matsugi_C3H3_C7H7_highP""", + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2012_Matsugi_C3H3_C7H7_highP""", longDesc = u""" Taken from entry: W2 <=> W14 diff --git a/input/kinetics/families/6_membered_central_C-C_shift/training/reactions.py b/input/kinetics/families/6_membered_central_C-C_shift/training/reactions.py index d206a467fb..086c210038 100644 --- a/input/kinetics/families/6_membered_central_C-C_shift/training/reactions.py +++ b/input/kinetics/families/6_membered_central_C-C_shift/training/reactions.py @@ -45,7 +45,7 @@ duplicate = True, kinetics = Arrhenius(A=(2.214e+09, 's^-1'), n=0.749, Ea=(47.859, 'kcal/mol'), T0=(1, 'K')), rank = 3, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2012_Matsugi_C3H3_C7H7_highP""", + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2012_Matsugi_C3H3_C7H7_highP""", longDesc = u""" Taken from entry: W1 <=> W4 @@ -59,7 +59,7 @@ duplicate = True, kinetics = Arrhenius(A=(3.213e+11, 's^-1'), n=0.07, Ea=(18.329, 'kcal/mol'), T0=(1, 'K')), rank = 3, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2012_Matsugi_C3H3_C7H7_highP""", + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2012_Matsugi_C3H3_C7H7_highP""", longDesc = u""" Taken from entry: W4 <=> W1 @@ -73,7 +73,7 @@ duplicate = True, kinetics = Arrhenius(A=(4.484e+11, 's^-1'), n=0.032, Ea=(50.631, 'kcal/mol'), T0=(1, 'K')), rank = 3, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2012_Matsugi_C3H3_C7H7_highP""", + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2012_Matsugi_C3H3_C7H7_highP""", longDesc = u""" Taken from entry: W2 <=> W3 @@ -87,7 +87,7 @@ duplicate = True, kinetics = Arrhenius(A=(3.626e+11, 's^-1'), n=0.119, Ea=(18.066, 'kcal/mol'), T0=(1, 'K')), rank = 3, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2012_Matsugi_C3H3_C7H7_highP""", + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2012_Matsugi_C3H3_C7H7_highP""", longDesc = u""" Taken from entry: W3 <=> W2 diff --git a/input/kinetics/families/Intra_Disproportionation/training/reactions.py b/input/kinetics/families/Intra_Disproportionation/training/reactions.py index f4c70792c4..879c1e461c 100644 --- a/input/kinetics/families/Intra_Disproportionation/training/reactions.py +++ b/input/kinetics/families/Intra_Disproportionation/training/reactions.py @@ -15,7 +15,7 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(1.949e+11, 's^-1'), n=0.486, Ea=(5.464, 'kcal/mol'), T0=(1, 'K')), rank = 3, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2012_Matsugi_C3H3_C7H7_highP""", + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2012_Matsugi_C3H3_C7H7_highP""", longDesc = u""" Taken from entry: W8 <=> W10 @@ -28,7 +28,7 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(7.437e+08, 's^-1'), n=1.045, Ea=(15.153, 'kcal/mol'), T0=(1, 'K')), rank = 3, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2012_Matsugi_C3H3_C7H7_highP""", + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2012_Matsugi_C3H3_C7H7_highP""", longDesc = u""" Taken from entry: W14 <=> W17 diff --git a/input/kinetics/families/Intra_ene_reaction/training/reactions.py b/input/kinetics/families/Intra_ene_reaction/training/reactions.py index bff36b3de2..ff37063985 100644 --- a/input/kinetics/families/Intra_ene_reaction/training/reactions.py +++ b/input/kinetics/families/Intra_ene_reaction/training/reactions.py @@ -221,7 +221,7 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(2.429e+08, 's^-1'), n=1.267, Ea=(24.384, 'kcal/mol'), T0=(1, 'K')), rank = 3, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2016_Mebel_C10H9_highP""", + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", longDesc = u""" Taken from entry: W8 <=> W102 @@ -234,7 +234,7 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(1.548e+09, 's^-1'), n=0.934, Ea=(9.114, 'kcal/mol'), T0=(1, 'K')), rank = 3, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2016_Mebel_C10H9_highP""", + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", longDesc = u""" Taken from entry: W107 <=> W108 diff --git a/input/kinetics/families/intra_H_migration/training/reactions.py b/input/kinetics/families/intra_H_migration/training/reactions.py index 7172e5bbc4..6d4a6d59b5 100644 --- a/input/kinetics/families/intra_H_migration/training/reactions.py +++ b/input/kinetics/families/intra_H_migration/training/reactions.py @@ -509,7 +509,7 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(1.68e-11, 's^-1'), n=6.833, Ea=(28.023, 'kcal/mol'), T0=(1, 'K')), rank = 3, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2017_Buras_C6H5_C3H6_highP""", + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", longDesc = u""" Taken from entry: i1 <=> i4 @@ -522,7 +522,7 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(1.842e-10, 's^-1'), n=6.38, Ea=(25.872, 'kcal/mol'), T0=(1, 'K')), rank = 3, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2017_Buras_C6H5_C3H6_highP""", + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", longDesc = u""" Taken from entry: i1 <=> i7 @@ -535,7 +535,7 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(6.414e-06, 's^-1'), n=5.188, Ea=(22.253, 'kcal/mol'), T0=(1, 'K')), rank = 3, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2017_Buras_C6H5_C3H6_highP""", + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", longDesc = u""" Taken from entry: i2 <=> i9 @@ -548,7 +548,7 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(1.478, 's^-1'), n=3.436, Ea=(23.671, 'kcal/mol'), T0=(1, 'K')), rank = 3, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2017_Buras_C6H5_C3H6_highP""", + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", longDesc = u""" Taken from entry: i1 <=> inew @@ -561,7 +561,7 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(721.5, 's^-1'), n=2.46, Ea=(3.681, 'kcal/mol'), T0=(1, 'K')), rank = 3, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2017_Buras_C6H5_C3H6_highP""", + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", longDesc = u""" Taken from entry: inew <=> i4 @@ -617,7 +617,7 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(264300, 's^-1'), n=1.839, Ea=(33.509, 'kcal/mol'), T0=(1, 'K')), rank = 3, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2017_Mebel_C6H5_C4H4_highP""", + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP""", longDesc = u""" Taken from entry: W1 <=> W4 @@ -630,7 +630,7 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(120000, 's^-1'), n=2.099, Ea=(35.296, 'kcal/mol'), T0=(1, 'K')), rank = 3, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2017_Mebel_C6H5_C4H4_highP""", + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP""", longDesc = u""" Taken from entry: W1 <=> W16 @@ -643,7 +643,7 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(1.62e+09, 's^-1'), n=1.05, Ea=(31.179, 'kcal/mol'), T0=(1, 'K')), rank = 3, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2017_Mebel_C6H5_C4H4_highP""", + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP""", longDesc = u""" Taken from entry: W3 <=> W7 @@ -656,7 +656,7 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(1.806e+09, 's^-1'), n=1.172, Ea=(51.258, 'kcal/mol'), T0=(1, 'K')), rank = 3, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2017_Mebel_C6H5_C4H4_highP""", + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP""", longDesc = u""" Taken from entry: W3 <=> W20 @@ -669,7 +669,7 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(9.346e+08, 's^-1'), n=1.296, Ea=(39.967, 'kcal/mol'), T0=(1, 'K')), rank = 3, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2017_Mebel_C6H5_C4H4_highP""", + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP""", longDesc = u""" Taken from entry: W5 <=> W6 @@ -682,7 +682,7 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(65110, 's^-1'), n=2.209, Ea=(29.053, 'kcal/mol'), T0=(1, 'K')), rank = 3, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2017_Mebel_C6H5_C4H4_highP""", + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP""", longDesc = u""" Taken from entry: W9 <=> W7 @@ -695,7 +695,7 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(1.048e+09, 's^-1'), n=0.924, Ea=(30.972, 'kcal/mol'), T0=(1, 'K')), rank = 3, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2017_Mebel_C6H5_C4H4_highP""", + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP""", longDesc = u""" Taken from entry: W9 <=> W10 @@ -708,7 +708,7 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(7.56e+08, 's^-1'), n=1.408, Ea=(41.295, 'kcal/mol'), T0=(1, 'K')), rank = 3, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2017_Mebel_C6H5_C4H4_highP""", + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP""", longDesc = u""" Taken from entry: W10 <=> W20 @@ -721,7 +721,7 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(1.658e+09, 's^-1'), n=0.699, Ea=(7.063, 'kcal/mol'), T0=(1, 'K')), rank = 3, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2017_Mebel_C6H5_C4H4_highP""", + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP""", longDesc = u""" Taken from entry: W7 <=> W20 @@ -739,7 +739,7 @@ title = u'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', journal = 'The Journal of Physical Chemistry A', volume = '121 (48)', - pages = '9191–9200', + pages = '9191-9200', year = '2017', ), referenceType = 'theory', @@ -797,7 +797,7 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(1.75e+11, 's^-1'), n=0.633, Ea=(46.955, 'kcal/mol'), T0=(1, 'K')), rank = 3, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2016_Mebel_C9H9_highP""", + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", longDesc = u""" Taken from entry: W1_2 <=> W5 @@ -810,7 +810,7 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(401300, 's^-1'), n=2.064, Ea=(37.093, 'kcal/mol'), T0=(1, 'K')), rank = 3, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2016_Mebel_C9H9_highP""", + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", longDesc = u""" Taken from entry: W1_2 <=> W8_9 @@ -823,7 +823,7 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(2.915e+06, 's^-1'), n=1.697, Ea=(19.915, 'kcal/mol'), T0=(1, 'K')), rank = 3, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2016_Mebel_C9H9_highP""", + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", longDesc = u""" Taken from entry: W3_4 <=> W13 @@ -836,7 +836,7 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(240, 's^-1'), n=2.932, Ea=(30.907, 'kcal/mol'), T0=(1, 'K')), rank = 3, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2016_Mebel_C9H9_highP""", + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", longDesc = u""" Taken from entry: W3_4 <=> W6 @@ -849,7 +849,7 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(53440, 's^-1'), n=2.305, Ea=(38.286, 'kcal/mol'), T0=(1, 'K')), rank = 3, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2016_Mebel_C9H9_highP""", + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", longDesc = u""" Taken from entry: W5 <=> W8_9 @@ -862,7 +862,7 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(2.166e+07, 's^-1'), n=1.625, Ea=(37.367, 'kcal/mol'), T0=(1, 'K')), rank = 3, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2016_Mebel_C9H9_highP""", + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", longDesc = u""" Taken from entry: W6 <=> W13 @@ -875,7 +875,7 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(420000, 's^-1'), n=2.094, Ea=(61.014, 'kcal/mol'), T0=(1, 'K')), rank = 3, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2016_Mebel_C9H9_highP""", + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", longDesc = u""" Taken from entry: W8_9 <=> W20 @@ -888,7 +888,7 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(7.5e+08, 's^-1'), n=0.835, Ea=(58.13, 'kcal/mol'), T0=(1, 'K')), rank = 3, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2016_Mebel_C9H9_highP""", + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", longDesc = u""" Taken from entry: W8_9 <=> W11 @@ -901,7 +901,7 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(3.45e+06, 's^-1'), n=1.572, Ea=(60.563, 'kcal/mol'), T0=(1, 'K')), rank = 3, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2016_Mebel_C9H9_highP""", + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", longDesc = u""" Taken from entry: W8_9 <=> W21 @@ -914,7 +914,7 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(1.286e+08, 's^-1'), n=1.323, Ea=(24.182, 'kcal/mol'), T0=(1, 'K')), rank = 3, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2016_Mebel_C9H9_highP""", + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", longDesc = u""" Taken from entry: W11 <=> W21 @@ -927,7 +927,7 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(1.37e+08, 's^-1'), n=1.713, Ea=(43.474, 'kcal/mol'), T0=(1, 'K')), rank = 3, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2016_Mebel_C9H9_highP""", + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", longDesc = u""" Taken from entry: W11 <=> W20 @@ -940,7 +940,7 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(59980, 's^-1'), n=1.941, Ea=(8.652, 'kcal/mol'), T0=(1, 'K')), rank = 3, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2016_Mebel_C9H9_highP""", + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", longDesc = u""" Taken from entry: W21 <=> W20 @@ -955,7 +955,7 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(8.964e+07, 's^-1'), n=1.633, Ea=(47.984, 'kcal/mol'), T0=(1, 'K')), rank = 3, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2016_Mebel_C10H9_highP""", + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", longDesc = u""" Taken from entry: W101 <=> W8 @@ -968,7 +968,7 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(1.193e+07, 's^-1'), n=1.425, Ea=(7.283, 'kcal/mol'), T0=(1, 'K')), rank = 3, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2016_Mebel_C10H9_highP""", + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", longDesc = u""" Taken from entry: W5 <=> W103 @@ -981,7 +981,7 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(1.09e+11, 's^-1'), n=0.703, Ea=(23.53, 'kcal/mol'), T0=(1, 'K')), rank = 3, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2016_Mebel_C10H9_highP""", + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", longDesc = u""" Taken from entry: W104 <=> W6 @@ -994,7 +994,7 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(7.423e+08, 's^-1'), n=1.522, Ea=(63.602, 'kcal/mol'), T0=(1, 'K')), rank = 3, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2016_Mebel_C10H9_highP""", + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", longDesc = u""" Taken from entry: W106 <=> W107 @@ -1007,7 +1007,7 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(68.8, 's^-1'), n=3.351, Ea=(60.931, 'kcal/mol'), T0=(1, 'K')), rank = 3, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2016_Mebel_C10H9_highP""", + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", longDesc = u""" Taken from entry: W106 <=> W108 @@ -1020,7 +1020,7 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(9.753e+08, 's^-1'), n=1.291, Ea=(40.177, 'kcal/mol'), T0=(1, 'K')), rank = 3, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2016_Mebel_C10H9_highP""", + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", longDesc = u""" Taken from entry: W112 <=> W118 @@ -1033,7 +1033,7 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(3.93e+07, 's^-1'), n=1.684, Ea=(33.806, 'kcal/mol'), T0=(1, 'K')), rank = 3, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2016_Mebel_C10H9_highP""", + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", longDesc = u""" Taken from entry: W6 <=> W118 @@ -1046,7 +1046,7 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(2.401e+08, 's^-1'), n=1.453, Ea=(42.614, 'kcal/mol'), T0=(1, 'K')), rank = 3, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2016_Mebel_C10H9_highP""", + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", longDesc = u""" Taken from entry: W115 <=> W117 @@ -1059,7 +1059,7 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(1.181e+10, 's^-1'), n=0.964, Ea=(32.063, 'kcal/mol'), T0=(1, 'K')), rank = 3, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2016_Mebel_C10H9_highP""", + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", longDesc = u""" Taken from entry: W102 <=> W119 @@ -1074,7 +1074,7 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(2.843e+08, 's^-1'), n=1.605, Ea=(56.952, 'kcal/mol'), T0=(1, 'K')), rank = 3, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2017_Mebel_C6H4C2H_C2H2_highP""", + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H4C2H_C2H2_highP""", longDesc = u""" Taken from entry: W2 <=> W4 @@ -1087,7 +1087,7 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(24735, 's^-1'), n=2.344, Ea=(38.798, 'kcal/mol'), T0=(1, 'K')), rank = 3, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2017_Mebel_C6H4C2H_C2H2_highP""", + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H4C2H_C2H2_highP""", longDesc = u""" Taken from entry: W3_6 <=> W5 @@ -1100,7 +1100,7 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(191.5, 's^-1'), n=3.05, Ea=(53.137, 'kcal/mol'), T0=(1, 'K')), rank = 3, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2017_Mebel_C6H4C2H_C2H2_highP""", + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H4C2H_C2H2_highP""", longDesc = u""" Taken from entry: W3_6 <=> W7 @@ -1115,7 +1115,7 @@ degeneracy = 1.0, kinetics = Arrhenius(A=(3.445e+06, 's^-1'), n=1.735, Ea=(23.162, 'kcal/mol'), T0=(1, 'K')), rank = 3, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring\2017_Mebel_C6H5_C2H2_highP""", + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C2H2_highP""", longDesc = u""" Taken from entry: W1 <=> W3 From 40dec27ff6867e0c7906f4582665c912c9a801ce Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Thu, 14 Jun 2018 13:51:41 -0400 Subject: [PATCH 112/203] remove commented out entry from Birad_R_Recombination --- .../training/reactions.py | 19 ------------------- 1 file changed, 19 deletions(-) diff --git a/input/kinetics/families/Birad_R_Recombination/training/reactions.py b/input/kinetics/families/Birad_R_Recombination/training/reactions.py index 627c96e23e..bdc7ed687d 100644 --- a/input/kinetics/families/Birad_R_Recombination/training/reactions.py +++ b/input/kinetics/families/Birad_R_Recombination/training/reactions.py @@ -44,25 +44,6 @@ """, ) -#This is commented out because currently GAV can't estimate the reverse rate -#which results in rates that are many orders of magnitude faster than they should -#be, when this is no longer a problem for these species, this can be uncommented -#entry( -# index = 3, -# label = "HSOO <=> HSO + O", -# degeneracy = 1, -# kinetics = Arrhenius(A=(2.01e+19, 's^-1'), n=-1.07, Ea=(28377, 'cal/mol'), T0=(1, 'K'), Tmin = (200, 'K'), Tmax = (2000, 'K')), -# rank = 2, -# shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", -# longDesc = -#u""" -#T range: 200-2000 K -#A. Goumri, J-D.R. Rocha, D. Laakso, C.E. Smith, P. Marshall, J. Phys. Chem. A, 1999, 103(51), 11328-11335 doi: 10.1021/jp9924070 -#Table 7 on p. 11333 -#calculations done at the QCISD(T)/6-311+G(3df,2p)//MP2=FULL/6-31G(d) level of theory -#Originally a Troe expression was given, only k_inf is taken here -#""", -#) entry( index = 4, From c276a86541102053e66cf41c53e3f8a889bbdabd Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Thu, 14 Jun 2018 13:53:34 -0400 Subject: [PATCH 113/203] swapped en dash for hyphen --- .../Intra_R_Add_Endocyclic/training/reactions.py | 4 ++-- .../Intra_ene_reaction/training/reactions.py | 6 +++--- .../R_Addition_MultipleBond/training/reactions.py | 12 ++++++------ .../families/R_Recombination/training/reactions.py | 14 +++++++------- .../intra_H_migration/training/reactions.py | 2 +- 5 files changed, 19 insertions(+), 19 deletions(-) diff --git a/input/kinetics/families/Intra_R_Add_Endocyclic/training/reactions.py b/input/kinetics/families/Intra_R_Add_Endocyclic/training/reactions.py index 5427ed8364..0bfa844717 100755 --- a/input/kinetics/families/Intra_R_Add_Endocyclic/training/reactions.py +++ b/input/kinetics/families/Intra_R_Add_Endocyclic/training/reactions.py @@ -1996,7 +1996,7 @@ title = u'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', journal = 'The Journal of Physical Chemistry A', volume = '121 (48)', - pages = '9191–9200', + pages = '9191-9200', year = '2017', ), referenceType = 'theory', @@ -2018,7 +2018,7 @@ title = u'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', journal = 'The Journal of Physical Chemistry A', volume = '121 (48)', - pages = '9191–9200', + pages = '9191-9200', year = '2017', ), referenceType = 'theory', diff --git a/input/kinetics/families/Intra_ene_reaction/training/reactions.py b/input/kinetics/families/Intra_ene_reaction/training/reactions.py index ff37063985..6f947fe0bd 100644 --- a/input/kinetics/families/Intra_ene_reaction/training/reactions.py +++ b/input/kinetics/families/Intra_ene_reaction/training/reactions.py @@ -91,7 +91,7 @@ title = u'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', journal = 'The Journal of Physical Chemistry A', volume = '121 (48)', - pages = '9191–9200', + pages = '9191-9200', year = '2017', ), referenceType = 'theory', @@ -113,7 +113,7 @@ title = u'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', journal = 'The Journal of Physical Chemistry A', volume = '121 (48)', - pages = '9191–9200', + pages = '9191-9200', year = '2017', ), referenceType = 'theory', @@ -135,7 +135,7 @@ title = u'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', journal = 'The Journal of Physical Chemistry A', volume = '121 (48)', - pages = '9191–9200', + pages = u'9191-9200', year = '2017', ), referenceType = 'theory', diff --git a/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py b/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py index 29870d55ef..075e2dfbcf 100644 --- a/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py +++ b/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py @@ -1080,7 +1080,7 @@ title = u'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', journal = u'The Journal of Physical Chemistry A', volume = u'121 (48)', - pages = u'9191–9200', + pages = u'9191-9200', year = u'2017', ), referenceType = 'theory', @@ -1107,7 +1107,7 @@ title = u'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', journal = u'The Journal of Physical Chemistry A', volume = u'121 (48)', - pages = u'9191–9200', + pages = u'9191-9200', year = u'2017', ), referenceType = 'theory', @@ -1134,7 +1134,7 @@ title = u'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', journal = u'The Journal of Physical Chemistry A', volume = u'121 (48)', - pages = u'9191–9200', + pages = u'9191-9200', year = u'2017', ), referenceType = 'theory', @@ -1161,7 +1161,7 @@ title = u'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', journal = u'The Journal of Physical Chemistry A', volume = u'121 (48)', - pages = u'9191–9200', + pages = u'9191-9200', year = u'2017', ), referenceType = 'theory', @@ -1188,7 +1188,7 @@ title = u'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', journal = u'The Journal of Physical Chemistry A', volume = u'121 (48)', - pages = u'9191–9200', + pages = u'9191-9200', year = u'2017', ), referenceType = 'theory', @@ -3041,7 +3041,7 @@ shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", longDesc = u""" -M.A. Blitz, K.J. Hughes, M.J. Pilling, S.H. Robertson, J. Phys. Chem. A, 2006, 110(9), 2996–3009, doi: 10.1021/jp054722u +M.A. Blitz, K.J. Hughes, M.J. Pilling, S.H. Robertson, J. Phys. Chem. A, 2006, 110(9), 2996-3009, doi: 10.1021/jp054722u As reported by Gimenez-Lopez, M. Martinez, A. Millera, R. Bilbao, M.U. Alzueta, Comb. Flame 2011, 158(1), 48-56, doi: 10.1016/j.combustflame.2010.07.017 Originally a Troe expression was given, only k_inf was taken here: diff --git a/input/kinetics/families/R_Recombination/training/reactions.py b/input/kinetics/families/R_Recombination/training/reactions.py index 49da0a5b0d..3837324fb8 100644 --- a/input/kinetics/families/R_Recombination/training/reactions.py +++ b/input/kinetics/families/R_Recombination/training/reactions.py @@ -287,7 +287,7 @@ title = u'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', journal = 'The Journal of Physical Chemistry A', volume = '121 (48)', - pages = '9191–9200', + pages = '9191-9200', year = '2017', ), referenceType = 'theory', @@ -314,7 +314,7 @@ title = u'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', journal = 'The Journal of Physical Chemistry A', volume = '121 (48)', - pages = '9191–9200', + pages = '9191-9200', year = '2017', ), referenceType = 'theory', @@ -341,7 +341,7 @@ title = u'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', journal = 'The Journal of Physical Chemistry A', volume = '121 (48)', - pages = '9191–9200', + pages = '9191-9200', year = '2017', ), referenceType = 'theory', @@ -368,7 +368,7 @@ title = u'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', journal = 'The Journal of Physical Chemistry A', volume = '121 (48)', - pages = '9191–9200', + pages = '9191-9200', year = '2017', ), referenceType = 'theory', @@ -395,7 +395,7 @@ title = u'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', journal = 'The Journal of Physical Chemistry A', volume = '121 (48)', - pages = '9191–9200', + pages = '9191-9200', year = '2017', ), referenceType = 'theory', @@ -422,7 +422,7 @@ title = u'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', journal = 'The Journal of Physical Chemistry A', volume = '121 (48)', - pages = '9191–9200', + pages = '9191-9200', year = '2017', ), referenceType = 'theory', @@ -491,7 +491,7 @@ shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", longDesc = u""" -A. Goumri, J-D.R. Rocha, D. Laakso, C.E. Smith, P. Marshall, J. Phys. Chem. A, 1999, 103(51), 11328–11335 doi: 10.1021/jp9924070 +A. Goumri, J-D.R. Rocha, D. Laakso, C.E. Smith, P. Marshall, J. Phys. Chem. A, 1999, 103(51), 11328-11335 doi: 10.1021/jp9924070 Table 7 on p. 11333 calculations done at the QCISD(T)/6-311+G(3df,2p)//MP2=FULL/6-31G(d) level of theory diff --git a/input/kinetics/families/intra_H_migration/training/reactions.py b/input/kinetics/families/intra_H_migration/training/reactions.py index 6d4a6d59b5..bb8503708b 100644 --- a/input/kinetics/families/intra_H_migration/training/reactions.py +++ b/input/kinetics/families/intra_H_migration/training/reactions.py @@ -492,7 +492,7 @@ title = u'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', journal = 'The Journal of Physical Chemistry A', volume = '121 (48)', - pages = '9191–9200', + pages = '9191-9200', year = '2017', ), referenceType = 'theory', From 7491cfcfa08f274ad35cb6bf8e0e7a000fb3052c Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Thu, 14 Jun 2018 13:54:32 -0400 Subject: [PATCH 114/203] swapped out inf character for inf and fixed issue with a + --- .../families/R_Addition_COm/training/reactions.py | 4 ++-- .../R_Addition_MultipleBond/training/reactions.py | 8 ++++---- .../families/R_Recombination/training/reactions.py | 2 +- 3 files changed, 7 insertions(+), 7 deletions(-) diff --git a/input/kinetics/families/R_Addition_COm/training/reactions.py b/input/kinetics/families/R_Addition_COm/training/reactions.py index 9ca9d2fa81..d7128fdc1d 100644 --- a/input/kinetics/families/R_Addition_COm/training/reactions.py +++ b/input/kinetics/families/R_Addition_COm/training/reactions.py @@ -30,7 +30,7 @@ shortDesc = u"""""", longDesc = u""" -RQCISD(T)/cc-pV∞Z //UQCISD/UB3LYP +RQCISD(T)/cc-pVinfZ //UQCISD/UB3LYP """, ) @@ -52,7 +52,7 @@ shortDesc = u"""""", longDesc = u""" -RQCISD(T)/cc-pV∞Z //UQCISD/UB3LYP +RQCISD(T)/cc-pVinfZ //UQCISD/UB3LYP """, ) diff --git a/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py b/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py index 075e2dfbcf..ed53557ec1 100644 --- a/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py +++ b/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py @@ -3091,7 +3091,7 @@ shortDesc = u"""""", longDesc = u""" -RQCISD(T)/cc-pV∞Z //UQCISD/UB3LYP +RQCISD(T)/cc-pVinfZ //UQCISD/UB3LYP """, ) @@ -3118,7 +3118,7 @@ shortDesc = u"""""", longDesc = u""" -RQCISD(T)/cc-pV∞Z //UQCISD/UB3LYP +RQCISD(T)/cc-pVinfZ //UQCISD/UB3LYP """, ) @@ -3140,7 +3140,7 @@ shortDesc = u"""""", longDesc = u""" -RQCISD(T)/cc-pV∞Z //UQCISD/UB3LYP +RQCISD(T)/cc-pVinfZ //UQCISD/UB3LYP """, ) @@ -3167,7 +3167,7 @@ shortDesc = u"""""", longDesc = u""" -The restricted QCISD(T)/∞ barrier heights//B3LYP/6-311++G(d,p) +The restricted QCISD(T)/inf barrier heights//B3LYP/6-311++G(d,p) These QCISD(T) calculations employed the correlation-consistent, polarized-valence, triple-ú (cc-pvtz) and quadruple-ú (cc-pvqz) basis sets and were extrapolated to the infinite basis-set limit via the expression """, ) diff --git a/input/kinetics/families/R_Recombination/training/reactions.py b/input/kinetics/families/R_Recombination/training/reactions.py index 3837324fb8..d57c716661 100644 --- a/input/kinetics/families/R_Recombination/training/reactions.py +++ b/input/kinetics/families/R_Recombination/training/reactions.py @@ -551,7 +551,7 @@ u""" P. Raghunath, N.T. Nghia, M.C. Lin, Advances in Quantum Chemistry, 2014, 69, 253-301, doi: 10.1016/B978-0-12-800345-9.00007-6 p. 264 -Calculations done at the RCCSD(T)/6-311þG(3df,2p)//B3LYP/6-311G(d,p) level of theoty +Calculations done at the RCCSD(T)/6-311+G(3df,2p)//B3LYP/6-311G(d,p) level of theoty Only High Pressure Limit rate was taken; low limit and 1 atm rate are also available from the same source Also available from [Klippenstein2009] in reverse: label = "NH2 + NH2 <=> N2H4", From bc6859a78a8232fce7058feade51ff128660d61e Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Thu, 14 Jun 2018 14:35:11 -0400 Subject: [PATCH 115/203] =?UTF-8?q?swap=20=E2=80=98accent=20a=E2=80=99=20f?= =?UTF-8?q?or=20a=20to=20improve=20database=20write?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- input/kinetics/families/H_Abstraction/training/reactions.py | 4 ++-- input/kinetics/families/R_Addition_COm/training/reactions.py | 2 +- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/input/kinetics/families/H_Abstraction/training/reactions.py b/input/kinetics/families/H_Abstraction/training/reactions.py index cf36027774..0cdc349918 100644 --- a/input/kinetics/families/H_Abstraction/training/reactions.py +++ b/input/kinetics/families/H_Abstraction/training/reactions.py @@ -4792,7 +4792,7 @@ ), rank = 2, reference = Article( - authors = ['Zádor, J.', 'Miller, J. A.'], + authors = ['Zador, J.', 'Miller, J. A.'], title = u'Adventures on the C3H5O potential energy surface: OH + propyne, OH + allene and related reactions', journal = 'Proceedings of the Combustion Institute', volume = '35 (1)', @@ -4819,7 +4819,7 @@ ), rank = 2, reference = Article( - authors = ['Zádor, J.', 'Miller, J. A.'], + authors = ['Zador, J.', 'Miller, J. A.'], title = u'Adventures on the C3H5O potential energy surface: OH + propyne, OH + allene and related reactions', journal = 'Proceedings of the Combustion Institute', volume = '35 (1)', diff --git a/input/kinetics/families/R_Addition_COm/training/reactions.py b/input/kinetics/families/R_Addition_COm/training/reactions.py index d7128fdc1d..0730857ebb 100644 --- a/input/kinetics/families/R_Addition_COm/training/reactions.py +++ b/input/kinetics/families/R_Addition_COm/training/reactions.py @@ -63,7 +63,7 @@ kinetics = Arrhenius(A=(8.417e+12, 's^-1'), n=0.428, Ea=(15.009, 'kcal/mol'), T0=(1, 'K')), rank = 2, reference = Article( - authors = ['Zádor, J.', 'Miller, J. A.'], + authors = ['Zador, J.', 'Miller, J. A.'], title = u'Adventures on the C3H5O potential energy surface: OH + propyne, OH + allene and related reactions', journal = 'Proceedings of the Combustion Institute', volume = '35 (1)', From 2f80750d921aa4257992d819028d2dcc169b3e3e Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Thu, 14 Jun 2018 14:53:03 -0400 Subject: [PATCH 116/203] rank update 1+2_Cycloaddition --- .../families/1+2_Cycloaddition/groups.py | 207 +++++++++--------- .../families/1+2_Cycloaddition/rules.py | 30 +-- 2 files changed, 119 insertions(+), 118 deletions(-) diff --git a/input/kinetics/families/1+2_Cycloaddition/groups.py b/input/kinetics/families/1+2_Cycloaddition/groups.py index f2ff696515..43dd6c08c9 100644 --- a/input/kinetics/families/1+2_Cycloaddition/groups.py +++ b/input/kinetics/families/1+2_Cycloaddition/groups.py @@ -11,6 +11,7 @@ reverse = "Three_Ring_Cleavage" +reversible = True recipe(actions=[ ['CHANGE_BOND', '*1', -1, '*2'], ['FORM_BOND', '*1', 1, '*3'], @@ -19,21 +20,21 @@ ]) entry( - index = 1, + index = 0, label = "elec_def", group = "OR{carbene, me_carbene, dime_carbene, ph_carbene, o_atom_singlet, S_atom_singlet, imidogen_singlet}", kinetics = None, ) entry( - index = 2, + index = 1, label = "multiplebond", group = "OR{mb_carbonyl, mb_db, mb_tb}", kinetics = None, ) entry( - index = 3, + index = 2, label = "o_atom_singlet", group = """ @@ -43,7 +44,7 @@ ) entry( - index = 50, + index = 3, label = "S_atom_singlet", group = """ @@ -115,7 +116,7 @@ ) entry( - index = 45, + index = 8, label = "imidogen_singlet", group = """ @@ -126,7 +127,7 @@ ) entry( - index = 8, + index = 9, label = "mb_carbonyl", group = """ @@ -137,7 +138,7 @@ ) entry( - index = 9, + index = 10, label = "mb_carbonyl_2H", group = """ @@ -150,137 +151,137 @@ ) entry( - index = 51, - label = "mb_Scarbonyl_2H", + index = 11, + label = "mb_carbonyl_HNd", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S u0 {1,D} -3 H u0 {1,S} -4 H u0 {1,S} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 O u0 {1,D} +3 H u0 {1,S} +4 [Cs,O] u0 {1,S} """, kinetics = None, ) entry( - index = 10, - label = "mb_carbonyl_HNd", + index = 12, + label = "mb_carbonyl_HDe", group = """ -1 *1 CO u0 {2,D} {3,S} {4,S} -2 *2 O u0 {1,D} -3 H u0 {1,S} -4 [Cs,O] u0 {1,S} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 O u0 {1,D} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO] u0 {1,S} """, kinetics = None, ) entry( - index = 52, - label = "mb_Scarbonyl_HNd", + index = 13, + label = "mb_carbonyl_NdNd", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S u0 {1,D} -3 H u0 {1,S} -4 [Cs,O,S] u0 {1,S} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 O u0 {1,D} +3 [Cs,O] u0 {1,S} +4 [Cs,O] u0 {1,S} """, kinetics = None, ) entry( - index = 11, - label = "mb_carbonyl_HDe", + index = 14, + label = "mb_carbonyl_NdDe", group = """ 1 *1 CO u0 {2,D} {3,S} {4,S} 2 *2 O u0 {1,D} -3 H u0 {1,S} +3 [Cs,O] u0 {1,S} 4 [Cd,Ct,Cb,CO] u0 {1,S} """, kinetics = None, ) entry( - index = 53, - label = "mb_Scarbonyl_HDe", + index = 15, + label = "mb_carbonyl_DeDe", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S u0 {1,D} -3 H u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 O u0 {1,D} +3 [Cd,Ct,Cb,CO] u0 {1,S} +4 [Cd,Ct,Cb,CO] u0 {1,S} """, kinetics = None, ) entry( - index = 12, - label = "mb_carbonyl_NdNd", + index = 16, + label = "mb_Scarbonyl_2H", group = """ -1 *1 CO u0 {2,D} {3,S} {4,S} -2 *2 O u0 {1,D} -3 [Cs,O] u0 {1,S} -4 [Cs,O] u0 {1,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S u0 {1,D} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 54, - label = "mb_Scarbonyl_NdNd", + index = 17, + label = "mb_Scarbonyl_HNd", group = """ 1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S u0 {1,D} -3 [Cs,O,S] u0 {1,S} +3 H u0 {1,S} 4 [Cs,O,S] u0 {1,S} """, kinetics = None, ) entry( - index = 13, - label = "mb_carbonyl_NdDe", + index = 18, + label = "mb_Scarbonyl_HDe", group = """ -1 *1 CO u0 {2,D} {3,S} {4,S} -2 *2 O u0 {1,D} -3 [Cs,O] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S u0 {1,D} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( - index = 55, - label = "mb_Scarbonyl_NdDe", + index = 19, + label = "mb_Scarbonyl_NdNd", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S u0 {1,D} -3 [Cs,O,S] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S u0 {1,D} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} """, kinetics = None, ) entry( - index = 14, - label = "mb_carbonyl_DeDe", + index = 20, + label = "mb_Scarbonyl_NdDe", group = """ -1 *1 CO u0 {2,D} {3,S} {4,S} -2 *2 O u0 {1,D} -3 [Cd,Ct,Cb,CO] u0 {1,S} -4 [Cd,Ct,Cb,CO] u0 {1,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S u0 {1,D} +3 [Cs,O,S] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( - index = 56, + index = 21, label = "mb_Scarbonyl_DeDe", group = """ @@ -293,7 +294,7 @@ ) entry( - index = 15, + index = 22, label = "mb_db", group = """ @@ -304,7 +305,7 @@ ) entry( - index = 16, + index = 23, label = "mb_db_dbSub", group = """ @@ -316,7 +317,7 @@ ) entry( - index = 17, + index = 24, label = "mb_db_unsub", group = """ @@ -331,7 +332,7 @@ ) entry( - index = 18, + index = 25, label = "mb_db_monosub", group = """ @@ -346,7 +347,7 @@ ) entry( - index = 19, + index = 26, label = "mb_db_monosub_Nd", group = """ @@ -361,7 +362,7 @@ ) entry( - index = 20, + index = 27, label = "mb_db_monosub_De", group = """ @@ -376,7 +377,7 @@ ) entry( - index = 21, + index = 28, label = "mb_db_onecdisub", group = """ @@ -391,7 +392,7 @@ ) entry( - index = 22, + index = 29, label = "mb_db_onecdisub_Nd", group = """ @@ -406,7 +407,7 @@ ) entry( - index = 23, + index = 30, label = "mb_db_onecdisub_oneDe", group = """ @@ -421,7 +422,7 @@ ) entry( - index = 24, + index = 31, label = "mb_db_onecdisub_twoDe", group = """ @@ -436,7 +437,7 @@ ) entry( - index = 25, + index = 32, label = "mb_db_twocdisub", group = """ @@ -451,7 +452,7 @@ ) entry( - index = 26, + index = 33, label = "mb_db_twocdisub_Nd", group = """ @@ -466,7 +467,7 @@ ) entry( - index = 27, + index = 34, label = "mb_db_twocdisub_oneDe", group = """ @@ -481,7 +482,7 @@ ) entry( - index = 28, + index = 35, label = "mb_db_twocdisub_twoDe", group = """ @@ -496,7 +497,7 @@ ) entry( - index = 29, + index = 36, label = "mb_db_trisub", group = """ @@ -511,7 +512,7 @@ ) entry( - index = 30, + index = 37, label = "mb_db_trisub_Nd", group = """ @@ -526,7 +527,7 @@ ) entry( - index = 31, + index = 38, label = "mb_db_trisub_oneMDe", group = """ @@ -541,7 +542,7 @@ ) entry( - index = 32, + index = 39, label = "mb_db_trisub_oneDDe", group = """ @@ -556,7 +557,7 @@ ) entry( - index = 33, + index = 40, label = "mb_db_trisub_onectwoDe", group = """ @@ -571,7 +572,7 @@ ) entry( - index = 34, + index = 41, label = "mb_db_trisub_twoctwoDe", group = """ @@ -586,7 +587,7 @@ ) entry( - index = 35, + index = 42, label = "mb_db_trisub_threeDe", group = """ @@ -601,7 +602,7 @@ ) entry( - index = 36, + index = 43, label = "mb_db_tetrasub", group = """ @@ -616,7 +617,7 @@ ) entry( - index = 37, + index = 44, label = "mb_db_tetrasub_Nd", group = """ @@ -631,7 +632,7 @@ ) entry( - index = 38, + index = 45, label = "mb_db_tetrasub_oneDe", group = """ @@ -646,7 +647,7 @@ ) entry( - index = 39, + index = 46, label = "mb_db_tetrasub_onectwoDe", group = """ @@ -661,7 +662,7 @@ ) entry( - index = 40, + index = 47, label = "mb_db_tetrasub_twoctwoDe", group = """ @@ -676,7 +677,7 @@ ) entry( - index = 41, + index = 48, label = "mb_db_tetrasub_threeDe", group = """ @@ -691,7 +692,7 @@ ) entry( - index = 42, + index = 49, label = "mb_db_tetrasub_fourDe", group = """ @@ -706,7 +707,7 @@ ) entry( - index = 43, + index = 50, label = "mb_tb", group = """ @@ -717,7 +718,7 @@ ) entry( - index = 44, + index = 51, label = "mb_tb_unsub", group = """ @@ -730,7 +731,7 @@ ) entry( - index = 45, + index = 52, label = "mb_tb_monosub", group = """ @@ -743,20 +744,20 @@ ) entry( - index = 46, + index = 53, label = "mb_tb_monosub_Nd", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} 3 [Cs,O2s,S2s] u0 {1,S} -4 H u0 {2,S} +4 H u0 {2,S} """, kinetics = None, ) entry( - index = 47, + index = 54, label = "mb_tb_disub", group = """ @@ -769,12 +770,12 @@ ) entry( - index = 48, + index = 55, label = "mb_tb_disub_twoNd", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} 3 [Cs,O2s,S2s] u0 {1,S} 4 [Cs,O2s,S2s] u0 {2,S} """, @@ -844,12 +845,12 @@ forbidden( label = "O0sc", - group = + group = """ 1 *3 O0sc u0 p3 c-1 """, shortDesc = u"""""", - longDesc = + longDesc = u""" This will form unreasonable structures such as C=N + C1[O-](N1)[N+]#N <=> C1[O-](N1)[N+]#N """, diff --git a/input/kinetics/families/1+2_Cycloaddition/rules.py b/input/kinetics/families/1+2_Cycloaddition/rules.py index 70697e3aac..680d06f1af 100644 --- a/input/kinetics/families/1+2_Cycloaddition/rules.py +++ b/input/kinetics/families/1+2_Cycloaddition/rules.py @@ -32,7 +32,7 @@ Tmin = (296, 'K'), Tmax = (728, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Frey et al [192]""", ) @@ -46,7 +46,7 @@ E0 = (0, 'kcal/mol'), Tmin = (300, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Gaedtke et al [194]""", longDesc = u""" @@ -65,7 +65,7 @@ E0 = (0, 'kcal/mol'), Tmin = (300, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Gaedtke et al [194]""", longDesc = u""" @@ -85,7 +85,7 @@ Tmin = (275, 'K'), Tmax = (360, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Herbrechtsmeier et al [195]""", longDesc = u""" @@ -105,7 +105,7 @@ Tmin = (298, 'K'), Tmax = (410, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Smith [196]""", longDesc = u""" @@ -127,7 +127,7 @@ Tmin = (298, 'K'), Tmax = (410, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Smith [196]""", longDesc = u""" @@ -148,7 +148,7 @@ E0 = (0, 'kcal/mol'), Tmin = (298, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Cvetanovic [197]""", longDesc = u""" @@ -169,7 +169,7 @@ E0 = (0, 'kcal/mol'), Tmin = (298, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Cvetanovic [197]""", longDesc = u""" @@ -191,7 +191,7 @@ Tmin = (200, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Polino [carbene,acetylene]""", ) @@ -206,7 +206,7 @@ Tmin = (200, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Polino [carbene,ethene]""", ) @@ -221,7 +221,7 @@ Tmin = (200, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Polino [carbene,propyne]""", ) @@ -236,7 +236,7 @@ Tmin = (200, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Polino [carbene,propene]""", ) @@ -251,7 +251,7 @@ Tmin = (200, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Polino [carbene,propadiene]""", ) @@ -266,7 +266,7 @@ Tmin = (200, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Polino [carbene,2-butyne]""", ) @@ -281,7 +281,7 @@ Tmin = (200, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Polino [carbene,1,3-butadiene]""", ) From f654eaa0d23a3415cb687a8fd20fec612fdb817d Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Thu, 14 Jun 2018 14:53:14 -0400 Subject: [PATCH 117/203] rank update 1,2-Birad_to_alkene --- .../families/1,2-Birad_to_alkene/groups.py | 254 +++++++++--------- .../families/1,2-Birad_to_alkene/rules.py | 32 +-- 2 files changed, 145 insertions(+), 141 deletions(-) diff --git a/input/kinetics/families/1,2-Birad_to_alkene/groups.py b/input/kinetics/families/1,2-Birad_to_alkene/groups.py index 4dbcf1ad6b..71b2f032f5 100644 --- a/input/kinetics/families/1,2-Birad_to_alkene/groups.py +++ b/input/kinetics/families/1,2-Birad_to_alkene/groups.py @@ -4,13 +4,14 @@ name = "1,2-Birad_to_alkene/groups" shortDesc = u"" longDesc = u""" + """ template(reactants=["Y_12birad"], products=["Y_multiple_bond"], ownReverse=False) -reverse = None -reversible = False +reverse = "None" +reversible = False recipe(actions=[ ['CHANGE_BOND', '*1', 1, '*2'], ['LOSE_RADICAL', '*1', '1'], @@ -18,23 +19,23 @@ ]) entry( - index = 1, + index = 0, label = "Y_12birad", group = "OR{CsCs, NOS}", kinetics = None, ) entry( - index = 17, + index = 1, label = "CsCs", - group = "OR{Y_12_00, Y_12_10, Y_12_20, Y_12_30, Y_12_40, Y_12_01, Y_12_02, Y_12_03, Y_12_04, Y_12_11, Y_12_12,Y_12_21, Y_12_22, Y_12_13, Y_12_31}", + group = "OR{Y_12_00, Y_12_10, Y_12_20, Y_12_30, Y_12_40, Y_12_01, Y_12_02, Y_12_03, Y_12_04, Y_12_11, Y_12_12, Y_12_21, Y_12_22, Y_12_13, Y_12_31}", kinetics = None, ) entry( index = 2, label = "Y_12_00", - group = + group = """ 1 *1 Cs u1 {2,S} {3,S} {4,S} 2 *2 Cs u1 {1,S} {5,S} {6,S} @@ -49,14 +50,14 @@ entry( index = 3, label = "Y_12_10", - group = + group = """ -1 *1 Cs u1 {2,S} {3,S} {4,S} -2 *2 Cs u1 {1,S} {5,S} {6,S} +1 *1 Cs u1 {2,S} {3,S} {4,S} +2 *2 Cs u1 {1,S} {5,S} {6,S} 3 [Cs,O2s] u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} +4 H u0 {1,S} +5 H u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -69,69 +70,69 @@ ) entry( - index = -1, + index = 5, label = "Y_12_20a", - group = + group = """ -1 *1 Cs u1 {2,S} {3,S} {4,S} -2 *2 Cs u1 {1,S} {5,S} {6,S} -3 [Cs,O2s,S2s] u0 px c0 {1,S} -4 [Cs,O2s,S2s] u0 px c0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} +1 *1 Cs u1 {2,S} {3,S} {4,S} +2 *2 Cs u1 {1,S} {5,S} {6,S} +3 [Cs,O2s,S2s] u0 c0 {1,S} +4 [Cs,O2s,S2s] u0 c0 {1,S} +5 H u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = -1, + index = 6, label = "Y_12_20b", - group = + group = """ -1 *1 Cs u1 {2,S} {3,S} {4,S} -2 *2 Cs u1 {1,S} {5,S} {6,S} -3 [Cs,O2s,S2s] u0 px c0 {1,S} -4 H u0 {1,S} -5 [Cs,O2s,S2s] u0 px c0 {2,S} -6 H u0 {2,S} +1 *1 Cs u1 {2,S} {3,S} {4,S} +2 *2 Cs u1 {1,S} {5,S} {6,S} +3 [Cs,O2s,S2s] u0 c0 {1,S} +4 H u0 {1,S} +5 [Cs,O2s,S2s] u0 c0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 5, + index = 7, label = "Y_12_30", - group = + group = """ -1 *1 Cs u1 {2,S} {3,S} {4,S} -2 *2 Cs u1 {1,S} {5,S} {6,S} -3 [Cs,O2s,S2s] u0 px c0 {1,S} -4 [Cs,O2s,S2s] u0 px c0 {1,S} -5 [Cs,O2s,S2s] u0 px c0 {2,S} -6 H u0 {2,S} +1 *1 Cs u1 {2,S} {3,S} {4,S} +2 *2 Cs u1 {1,S} {5,S} {6,S} +3 [Cs,O2s,S2s] u0 c0 {1,S} +4 [Cs,O2s,S2s] u0 c0 {1,S} +5 [Cs,O2s,S2s] u0 c0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 6, + index = 8, label = "Y_12_40", - group = + group = """ -1 *1 Cs u1 {2,S} {3,S} {4,S} -2 *2 Cs u1 {1,S} {5,S} {6,S} -3 [Cs,O2s,S2s] u0 px c0 {1,S} -4 [Cs,O2s,S2s] u0 px c0 {1,S} -5 [Cs,O2s,S2s] u0 px c0 {2,S} -6 [Cs,O2s,S2s] u0 px c0 {2,S} +1 *1 Cs u1 {2,S} {3,S} {4,S} +2 *2 Cs u1 {1,S} {5,S} {6,S} +3 [Cs,O2s,S2s] u0 c0 {1,S} +4 [Cs,O2s,S2s] u0 c0 {1,S} +5 [Cs,O2s,S2s] u0 c0 {2,S} +6 [Cs,O2s,S2s] u0 c0 {2,S} """, kinetics = None, ) entry( - index = 7, + index = 9, label = "Y_12_01", - group = + group = """ 1 *1 Cs u1 {2,S} {3,S} {4,S} 2 *2 Cs u1 {1,S} {5,S} {6,S} @@ -144,16 +145,16 @@ ) entry( - index = 8, + index = 10, label = "Y_12_02", group = "OR{Y_12_02a, Y_12_02b}", kinetics = None, ) entry( - index = -1, + index = 11, label = "Y_12_02a", - group = + group = """ 1 *1 Cs u1 {2,S} {3,S} {4,S} 2 *2 Cs u1 {1,S} {5,S} {6,S} @@ -166,9 +167,9 @@ ) entry( - index = -1, + index = 12, label = "Y_12_02b", - group = + group = """ 1 *1 Cs u1 {2,S} {3,S} {4,S} 2 *2 Cs u1 {1,S} {5,S} {6,S} @@ -181,9 +182,9 @@ ) entry( - index = 9, + index = 13, label = "Y_12_03", - group = + group = """ 1 *1 Cs u1 {2,S} {3,S} {4,S} 2 *2 Cs u1 {1,S} {5,S} {6,S} @@ -196,9 +197,9 @@ ) entry( - index = 10, + index = 14, label = "Y_12_04", - group = + group = """ 1 *1 Cs u1 {2,S} {3,S} {4,S} 2 *2 Cs u1 {1,S} {5,S} {6,S} @@ -211,21 +212,21 @@ ) entry( - index = 11, + index = 15, label = "Y_12_11", group = "OR{Y_12_11a, Y_12_11b}", kinetics = None, ) entry( - index = -1, + index = 16, label = "Y_12_11a", - group = + group = """ 1 *1 Cs u1 {2,S} {3,S} {4,S} 2 *2 Cs u1 {1,S} {5,S} {6,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cs,O2s,S2s] u0 px c0 {1,S} +4 [Cs,O2s,S2s] u0 c0 {1,S} 5 H u0 {2,S} 6 H u0 {2,S} """, @@ -233,51 +234,51 @@ ) entry( - index = -1, + index = 17, label = "Y_12_11b", - group = + group = """ 1 *1 Cs u1 {2,S} {3,S} {4,S} 2 *2 Cs u1 {1,S} {5,S} {6,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 H u0 {1,S} -5 [Cs,O2s,S2s] u0 px c0 {2,S} +5 [Cs,O2s,S2s] u0 c0 {2,S} 6 H u0 {2,S} """, kinetics = None, ) entry( - index = 12, + index = 18, label = "Y_12_12", group = "OR{Y_12_12a, Y_12_12b}", kinetics = None, ) entry( - index = -1, + index = 19, label = "Y_12_12a", - group = + group = """ 1 *1 Cs u1 {2,S} {3,S} {4,S} 2 *2 Cs u1 {1,S} {5,S} {6,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} -5 [Cs,O2s,S2s] u0 px c0 {2,S} +5 [Cs,O2s,S2s] u0 c0 {2,S} 6 H u0 {2,S} """, kinetics = None, ) entry( - index = -1, + index = 20, label = "Y_12_12b", - group = + group = """ 1 *1 Cs u1 {2,S} {3,S} {4,S} 2 *2 Cs u1 {1,S} {5,S} {6,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cs,O2s,S2s] u0 px c0 {1,S} +4 [Cs,O2s,S2s] u0 c0 {1,S} 5 [Cd,Ct,Cb,CO,CS] u0 {2,S} 6 H u0 {2,S} """, @@ -285,21 +286,21 @@ ) entry( - index = 13, + index = 21, label = "Y_12_21", group = "OR{Y_12_21a, Y_12_21b}", kinetics = None, ) entry( - index = -1, + index = 22, label = "Y_12_21a", - group = + group = """ 1 *1 Cs u1 {2,S} {3,S} {4,S} 2 *2 Cs u1 {1,S} {5,S} {6,S} -3 [Cs,O2s,S2s] u0 px c0 {1,S} -4 [Cs,O2s,S2s] u0 px c0 {1,S} +3 [Cs,O2s,S2s] u0 c0 {1,S} +4 [Cs,O2s,S2s] u0 c0 {1,S} 5 [Cd,Ct,Cb,CO,CS] u0 {2,S} 6 H u0 {2,S} """, @@ -307,113 +308,113 @@ ) entry( - index = -1, + index = 23, label = "Y_12_21b", - group = + group = """ 1 *1 Cs u1 {2,S} {3,S} {4,S} 2 *2 Cs u1 {1,S} {5,S} {6,S} -3 [Cs,O2s,S2s] u0 px c0 {1,S} +3 [Cs,O2s,S2s] u0 c0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} -5 [Cs,O2s,S2s] u0 px c0 {2,S} +5 [Cs,O2s,S2s] u0 c0 {2,S} 6 H u0 {2,S} """, kinetics = None, ) entry( - index = 14, + index = 24, label = "Y_12_22", group = "OR{Y_12_22a, Y_12_22b}", kinetics = None, ) entry( - index = -1, + index = 25, label = "Y_12_22a", - group = + group = """ 1 *1 Cs u1 {2,S} {3,S} {4,S} 2 *2 Cs u1 {1,S} {5,S} {6,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} -5 [Cs,O2s,S2s] u0 px c0 {2,S} -6 [Cs,O2s,S2s] u0 px c0 {2,S} +5 [Cs,O2s,S2s] u0 c0 {2,S} +6 [Cs,O2s,S2s] u0 c0 {2,S} """, kinetics = None, ) entry( - index = -1, + index = 26, label = "Y_12_22b", - group = + group = """ 1 *1 Cs u1 {2,S} {3,S} {4,S} 2 *2 Cs u1 {1,S} {5,S} {6,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cs,O2s,S2s] u0 px c0 {1,S} +4 [Cs,O2s,S2s] u0 c0 {1,S} 5 [Cd,Ct,Cb,CO,CS] u0 {2,S} -6 [Cs,O2s,S2s] u0 px c0 {2,S} +6 [Cs,O2s,S2s] u0 c0 {2,S} """, kinetics = None, ) entry( - index = 15, + index = 27, label = "Y_12_13", - group = + group = """ 1 *1 Cs u1 {2,S} {3,S} {4,S} 2 *2 Cs u1 {1,S} {5,S} {6,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} 5 [Cd,Ct,Cb,CO,CS] u0 {2,S} -6 [Cs,O2s,S2s] u0 px c0 {2,S} +6 [Cs,O2s,S2s] u0 c0 {2,S} """, kinetics = None, ) entry( - index = 16, + index = 28, label = "Y_12_31", - group = + group = """ 1 *1 Cs u1 {2,S} {3,S} {4,S} 2 *2 Cs u1 {1,S} {5,S} {6,S} -3 [Cs,O2s,S2s] u0 px c0 {1,S} -4 [Cs,O2s,S2s] u0 px c0 {1,S} -5 [Cs,O2s,S2s] u0 px c0 {2,S} +3 [Cs,O2s,S2s] u0 c0 {1,S} +4 [Cs,O2s,S2s] u0 c0 {1,S} +5 [Cs,O2s,S2s] u0 c0 {2,S} 6 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) entry( - index = 18, + index = 29, label = "NOS", - group = + group = """ -1 *1 [N,O,S] u1 px c0 {2,[S,D]} -2 *2 [N,O,S,C] u1 px c0 {1,[S,D]} +1 *1 [N,O,S] u1 c0 {2,[S,D]} +2 *2 [N,O,S,C] u1 c0 {1,[S,D]} """, kinetics = None, ) entry( - index = 19, + index = 30, label = "N", - group = + group = """ -1 *1 N u1 px c0 {2,[S,D]} -2 *2 N u1 px c0 {1,[S,D]} +1 *1 N u1 c0 {2,[S,D]} +2 *2 N u1 c0 {1,[S,D]} """, kinetics = None, ) entry( - index = 20, + index = 31, label = "N3s", - group = + group = """ 1 *1 N3s u1 p1 c0 {2,S} 2 *2 N3s u1 p1 c0 {1,S} @@ -422,9 +423,9 @@ ) entry( - index = 21, + index = 32, label = "N3d", - group = + group = """ 1 *1 N3d u1 p1 c0 {2,D} 2 *2 N3d u1 p1 c0 {1,D} @@ -433,20 +434,20 @@ ) entry( - index = 22, + index = 33, label = "S", - group = + group = """ -1 *1 S u1 px c0 {2,[S,D]} -2 *2 [S,O] u1 px c0 {1,[S,D]} +1 *1 S u1 c0 {2,[S,D]} +2 *2 [S,O] u1 c0 {1,[S,D]} """, kinetics = None, ) entry( - index = 23, + index = 34, label = "SX2", - group = + group = """ 1 *1 S4d u1 p1 c0 {2,S} {3,D} 2 *2 [S2s,O2s] u1 p2 c0 {1,S} @@ -456,9 +457,9 @@ ) entry( - index = 24, + index = 35, label = "SO2", - group = + group = """ 1 *1 S4d u1 p1 c0 {2,S} {3,D} 2 *2 O2s u1 p2 c0 {1,S} @@ -468,9 +469,9 @@ ) entry( - index = 25, + index = 36, label = "SX3", - group = + group = """ 1 *1 S6dd u1 p0 c0 {2,S} {3,D} {4,D} 2 *2 [S2s,O2s] u1 p2 c0 {1,S} @@ -481,9 +482,9 @@ ) entry( - index = 26, + index = 37, label = "SO3", - group = + group = """ 1 *1 S6dd u1 p0 c0 {2,S} {3,D} {4,D} 2 *2 O2s u1 p2 c0 {1,S} @@ -538,13 +539,13 @@ forbidden( label = "O2", - group = + group = """ 1 *1 O2s u1 p2 c0 {2,S} 2 *2 O2s u1 p2 c0 {1,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" The ground state of these three isoelectrinic structures (O2, S2, SO) is the triplet form, hence they behave differently than this family @@ -553,26 +554,29 @@ forbidden( label = "S2", - group = + group = """ 1 *1 S2s u1 p2 c0 {2,S} 2 *2 S2s u1 p2 c0 {1,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" + """, ) forbidden( label = "SO", - group = + group = """ 1 *1 S2s u1 p2 c0 {2,S} 2 *2 O2s u1 p2 c0 {1,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" + """, ) + diff --git a/input/kinetics/families/1,2-Birad_to_alkene/rules.py b/input/kinetics/families/1,2-Birad_to_alkene/rules.py index 69fb0e27a8..454406cbcb 100644 --- a/input/kinetics/families/1,2-Birad_to_alkene/rules.py +++ b/input/kinetics/families/1,2-Birad_to_alkene/rules.py @@ -48,7 +48,6 @@ 15. Y_12_13 300-1500 7.94E+6 0 0 0.0 0 0 0 0 5 16. Y_12_31 300-1500 1.26E+7 0 0 0.0 0 0 0 0 5 """ - entry( index = 1, label = "Y_12birad", @@ -75,7 +74,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""see description above""", ) @@ -90,7 +89,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""see description above""", ) @@ -105,7 +104,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""see description above""", ) @@ -120,7 +119,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""see description above""", ) @@ -135,7 +134,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""see description above""", ) @@ -150,7 +149,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""see description above""", ) @@ -165,7 +164,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""see description above""", ) @@ -180,7 +179,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""see description above""", ) @@ -195,7 +194,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""see description above""", ) @@ -210,7 +209,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""see description above""", ) @@ -225,7 +224,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""see description above""", ) @@ -240,7 +239,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""see description above""", ) @@ -255,7 +254,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""see description above""", ) @@ -270,7 +269,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""see description above""", ) @@ -285,6 +284,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""see description above""", ) + From a7a74fa551b0019eca87134874653bdf9efa5f5a Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Thu, 14 Jun 2018 14:53:32 -0400 Subject: [PATCH 118/203] rank update 1,2-Birad_to_alkene --- .../1,2-Birad_to_alkene/training/dictionary.txt | 1 + .../1,2-Birad_to_alkene/training/reactions.py | 11 +++++------ 2 files changed, 6 insertions(+), 6 deletions(-) diff --git a/input/kinetics/families/1,2-Birad_to_alkene/training/dictionary.txt b/input/kinetics/families/1,2-Birad_to_alkene/training/dictionary.txt index cc4f481a83..a69adda7d6 100644 --- a/input/kinetics/families/1,2-Birad_to_alkene/training/dictionary.txt +++ b/input/kinetics/families/1,2-Birad_to_alkene/training/dictionary.txt @@ -8,3 +8,4 @@ SO2(S) 1 S u0 p1 c0 {2,D} {3,D} 2 O u0 p2 c0 {1,D} 3 O u0 p2 c0 {1,D} + diff --git a/input/kinetics/families/1,2-Birad_to_alkene/training/reactions.py b/input/kinetics/families/1,2-Birad_to_alkene/training/reactions.py index f42edb186e..30993c547b 100644 --- a/input/kinetics/families/1,2-Birad_to_alkene/training/reactions.py +++ b/input/kinetics/families/1,2-Birad_to_alkene/training/reactions.py @@ -6,16 +6,14 @@ longDesc = u""" """ - entry( - index = 1, + index = 0, label = "SO2(T) => SO2(S)", - degeneracy = 1, + degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(1.0e+10, 's^-1'), n=0, Ea=(0, 'kcal/mol')), + kinetics = Arrhenius(A=(1e+10, 's^-1'), n=0, Ea=(0, 'kcal/mol'), T0=(1, 'K')), rank = 1, - shortDesc = u"""""", - longDesc = + longDesc = u""" taken from: F.B. Wampler, K. Otsuka, J.G. Calvert, E.K. Damon, Int. J. Chem. Kin., 1973, 5(4), 669-690, doi: 10.1002/kin.550050417 @@ -24,3 +22,4 @@ T.N. Rao, S.S. Collier, J.G. Calvet, JACS, 1969, 91(7), 1616-1612, doi: 10.1021/ja01035a006 """, ) + From fa828cda640c9064988753d296ee8cdbbb494c6f Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Thu, 14 Jun 2018 14:53:49 -0400 Subject: [PATCH 119/203] rank update 1,2_Insertion_carbene --- .../families/1,2_Insertion_carbene/groups.py | 191 ++++---- .../training/dictionary.txt | 413 +++++++++--------- .../training/reactions.py | 226 +++++----- 3 files changed, 414 insertions(+), 416 deletions(-) diff --git a/input/kinetics/families/1,2_Insertion_carbene/groups.py b/input/kinetics/families/1,2_Insertion_carbene/groups.py index 594e09fdbc..fcc6c06296 100644 --- a/input/kinetics/families/1,2_Insertion_carbene/groups.py +++ b/input/kinetics/families/1,2_Insertion_carbene/groups.py @@ -11,6 +11,7 @@ reverse = "1,1_Elimination" +reversible = True recipe(actions=[ ['BREAK_BOND', '*2', 1, '*3'], ['FORM_BOND', '*1', 1, '*2'], @@ -19,7 +20,7 @@ ]) entry( - index = 4, + index = 0, label = "carbene", group = """ @@ -31,14 +32,14 @@ ) entry( - index = 2, + index = 1, label = "RR'", group = "OR{R_H, R_R'}", kinetics = None, ) entry( - index = 5, + index = 2, label = "R_H", group = """ @@ -49,7 +50,7 @@ ) entry( - index = 6, + index = 3, label = "H2", group = """ @@ -60,7 +61,7 @@ ) entry( - index = 7, + index = 4, label = "Ct_H", group = """ @@ -71,7 +72,7 @@ ) entry( - index = 8, + index = 5, label = "acetylene", group = """ @@ -84,7 +85,7 @@ ) entry( - index = 9, + index = 6, label = "RO_H", group = """ @@ -96,7 +97,7 @@ ) entry( - index = 50, + index = 7, label = "CsO_H", group = """ @@ -108,7 +109,7 @@ ) entry( - index = 51, + index = 8, label = "RS_H", group = """ @@ -120,7 +121,7 @@ ) entry( - index = 52, + index = 9, label = "CsS_H", group = """ @@ -132,7 +133,7 @@ ) entry( - index = 7, + index = 10, label = "Cd_H", group = """ @@ -145,7 +146,7 @@ ) entry( - index = 8, + index = 11, label = "Cd_pri", group = """ @@ -158,7 +159,7 @@ ) entry( - index = 13, + index = 12, label = "ethene", group = """ @@ -173,7 +174,7 @@ ) entry( - index = 14, + index = 13, label = "Cd_sec", group = """ @@ -186,7 +187,7 @@ ) entry( - index = 10, + index = 14, label = "Cd/H/NonDeC", group = """ @@ -199,7 +200,7 @@ ) entry( - index = 11, + index = 15, label = "Cd/H/NonDeO", group = """ @@ -212,7 +213,7 @@ ) entry( - index = 53, + index = 16, label = "Cd/H/NonDeS", group = """ @@ -225,7 +226,7 @@ ) entry( - index = 12, + index = 17, label = "Cd/H/OneDe", group = """ @@ -238,7 +239,7 @@ ) entry( - index = 13, + index = 18, label = "Cb_H", group = """ @@ -251,7 +252,7 @@ ) entry( - index = 14, + index = 19, label = "Cs_H", group = """ @@ -265,7 +266,7 @@ ) entry( - index = 15, + index = 20, label = "C_methane", group = """ @@ -279,7 +280,7 @@ ) entry( - index = 16, + index = 21, label = "C_pri", group = """ @@ -293,7 +294,7 @@ ) entry( - index = 17, + index = 22, label = "C_pri/NonDeC", group = """ @@ -307,7 +308,7 @@ ) entry( - index = 18, + index = 23, label = "C_pri/NonDeO", group = """ @@ -321,7 +322,7 @@ ) entry( - index = 54, + index = 24, label = "C_pri/NonDeS", group = """ @@ -335,7 +336,7 @@ ) entry( - index = 19, + index = 25, label = "C_pri/De", group = """ @@ -349,7 +350,7 @@ ) entry( - index = 25, + index = 26, label = "C_pri/Cd", group = """ @@ -363,7 +364,7 @@ ) entry( - index = 26, + index = 27, label = "C_pri/Ct", group = """ @@ -377,7 +378,7 @@ ) entry( - index = 27, + index = 28, label = "C_sec", group = """ @@ -391,7 +392,7 @@ ) entry( - index = 21, + index = 29, label = "C/H2/NonDeC", group = """ @@ -405,21 +406,21 @@ ) entry( - index = 22, + index = 30, label = "C/H2/NonDeO", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *3 H u0 {1,S} -3 H u0 {1,S} -4 O u0 {1,S} -5 [Cs,O,S] u0 {1,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 H u0 {1,S} +3 H u0 {1,S} +4 O u0 {1,S} +5 [Cs,O,S] u0 {1,S} """, kinetics = None, ) entry( - index = 23, + index = 31, label = "C/H2/CsO", group = """ @@ -433,7 +434,7 @@ ) entry( - index = 24, + index = 32, label = "C/H2/O2", group = """ @@ -447,21 +448,21 @@ ) entry( - index = 55, + index = 33, label = "C/H2/NonDeS", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *3 H u0 {1,S} -3 H u0 {1,S} -4 S2s u0 {1,S} -5 [Cs,O,S] u0 {1,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *3 H u0 {1,S} +3 H u0 {1,S} +4 S2s u0 {1,S} +5 [Cs,O,S] u0 {1,S} """, kinetics = None, ) entry( - index = 56, + index = 34, label = "C/H2/CsS", group = """ @@ -475,7 +476,7 @@ ) entry( - index = 57, + index = 35, label = "C/H2/S2", group = """ @@ -489,7 +490,7 @@ ) entry( - index = 25, + index = 36, label = "C/H2/OneDe", group = """ @@ -503,7 +504,7 @@ ) entry( - index = 26, + index = 37, label = "C/H2/OneDeC", group = """ @@ -517,7 +518,7 @@ ) entry( - index = 27, + index = 38, label = "C/H2/OneDeO", group = """ @@ -531,7 +532,7 @@ ) entry( - index = 58, + index = 39, label = "C/H2/OneDeS", group = """ @@ -545,7 +546,7 @@ ) entry( - index = 28, + index = 40, label = "C/H2/TwoDe", group = """ @@ -559,7 +560,7 @@ ) entry( - index = 29, + index = 41, label = "C_ter", group = """ @@ -573,7 +574,7 @@ ) entry( - index = 30, + index = 42, label = "C/H/NonDeC", group = """ @@ -587,7 +588,7 @@ ) entry( - index = 31, + index = 43, label = "C/H/Cs3", group = """ @@ -601,7 +602,7 @@ ) entry( - index = 32, + index = 44, label = "C/H/NDMustO", group = """ @@ -615,7 +616,7 @@ ) entry( - index = 59, + index = 45, label = "C/H/NDMustS", group = """ @@ -629,7 +630,7 @@ ) entry( - index = 33, + index = 46, label = "C/H/OneDe", group = """ @@ -643,7 +644,7 @@ ) entry( - index = 34, + index = 47, label = "C/H/Cs2", group = """ @@ -657,7 +658,7 @@ ) entry( - index = 35, + index = 48, label = "C/H/ODMustO", group = """ @@ -671,7 +672,7 @@ ) entry( - index = 60, + index = 49, label = "C/H/ODMustS", group = """ @@ -685,7 +686,7 @@ ) entry( - index = 36, + index = 50, label = "C/H/TwoDe", group = """ @@ -699,7 +700,7 @@ ) entry( - index = 37, + index = 51, label = "C/H/Cs", group = """ @@ -713,7 +714,7 @@ ) entry( - index = 38, + index = 52, label = "C/H/TDMustO", group = """ @@ -727,7 +728,7 @@ ) entry( - index = 61, + index = 53, label = "C/H/TDMustS", group = """ @@ -741,7 +742,7 @@ ) entry( - index = 39, + index = 54, label = "C/H/ThreeDe", group = """ @@ -755,12 +756,12 @@ ) entry( - index = 47, + index = 55, label = "R_R'", group = """ -1 *2 [Cs,Sis,N] u0 px c0 {2,S} {3,S} {4,S} {5,S} -2 *3 [Cs,Cd,Cb,Ct,Sis,Sid,N,S] u0 px c0 {1,S} +1 *2 [Cs,Sis,N] u0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 [Cs,Cd,Cb,Ct,Sis,Sid,N,S] u0 c0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -769,12 +770,12 @@ ) entry( - index = 41, + index = 56, label = "Cs_Cs", group = """ -1 *2 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cs u0 px c0 {1,S} +1 *2 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u0 c0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -783,12 +784,12 @@ ) entry( - index = 42, + index = 57, label = "C_methyl_C_methyl", group = """ -1 *2 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cs u0 px c0 {1,S} {6,S} {7,S} {8,S} +1 *2 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u0 c0 {1,S} {6,S} {7,S} {8,S} 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -800,12 +801,12 @@ ) entry( - index = 43, + index = 58, label = "C_methyl_C_pri", group = """ -1 *2 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cs u0 px c0 {1,S} {6,S} {7,S} {8,S} +1 *2 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u0 c0 {1,S} {6,S} {7,S} {8,S} 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -817,12 +818,12 @@ ) entry( - index = 44, + index = 59, label = "C_methyl_C_sec", group = """ -1 *2 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cs u0 px c0 {1,S} {6,S} {7,S} {8,S} +1 *2 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u0 c0 {1,S} {6,S} {7,S} {8,S} 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -834,12 +835,12 @@ ) entry( - index = 45, + index = 60, label = "C_methyl_C_ter", group = """ -1 *2 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cs u0 px c0 {1,S} {6,S} {7,S} {8,S} +1 *2 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u0 c0 {1,S} {6,S} {7,S} {8,S} 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -851,12 +852,12 @@ ) entry( - index = 46, + index = 61, label = "Cs_Cd", group = """ -1 *2 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cd u0 px c0 {1,S} +1 *2 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cd u0 c0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -865,12 +866,12 @@ ) entry( - index = 47, + index = 62, label = "C_methyl_Cd_pri", group = """ -1 *2 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cd u0 px c0 {1,S} {6,S} {7,D} +1 *2 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cd u0 c0 {1,S} {6,S} {7,D} 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -881,12 +882,12 @@ ) entry( - index = 48, + index = 63, label = "C_methyl_Cd_sec", group = """ -1 *2 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cd u0 px c0 {1,S} {6,S} {7,D} +1 *2 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cd u0 c0 {1,S} {6,S} {7,D} 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -897,12 +898,12 @@ ) entry( - index = 49, + index = 64, label = "Cs_Cb", group = """ -1 *2 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cb u0 px c0 {1,S} +1 *2 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cb u0 c0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} diff --git a/input/kinetics/families/1,2_Insertion_carbene/training/dictionary.txt b/input/kinetics/families/1,2_Insertion_carbene/training/dictionary.txt index db8fe9969c..273a9bd5cc 100644 --- a/input/kinetics/families/1,2_Insertion_carbene/training/dictionary.txt +++ b/input/kinetics/families/1,2_Insertion_carbene/training/dictionary.txt @@ -1,31 +1,37 @@ -CH2 -multiplicity 1 -1 *1 C u0 p1 c0 {2,S} {3,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} - -C2H2 -1 *2 C u0 p0 c0 {2,T} {3,S} -2 C u0 p0 c0 {1,T} {4,S} -3 *3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {2,S} +benzene +1 *2 C u0 p0 c0 {2,D} {6,S} {7,S} +2 C u0 p0 c0 {1,D} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {4,S} {6,D} {11,S} +6 C u0 p0 c0 {1,S} {5,D} {12,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} -CH3CCH -1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 *2 C u0 p0 c0 {1,S} {3,T} -3 C u0 p0 c0 {2,T} {7,S} +CH2CCH2 +1 *2 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {3,D} +3 C u0 p0 c0 {2,D} {6,S} {7,S} 4 *3 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} -C2H4 -1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} -2 C u0 p0 c0 {1,D} {5,S} {6,S} -3 *3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} +CH3CCCH3_r1 +1 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {4,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} CH3CHCH2 1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} @@ -38,14 +44,96 @@ CH3CHCH2 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} -CH3CCH_r1 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {3,T} -3 *2 C u0 p0 c0 {2,T} {7,S} -4 H u0 p0 c0 {1,S} +CH3CH2CCCH3 +1 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {5,S} +5 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +CH3CCH +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {7,S} +4 *3 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} -7 *3 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +CH3CHCHCH3 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {8,S} +3 C u0 p0 c0 {2,D} {4,S} {9,S} +4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +CH3CH2CCH +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {10,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} + +CH2 +1 *1 C u0 p1 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +CH2CHCHCH2_r2 +1 C u0 p0 c0 {2,D} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {3,D} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +CH2CHCHCH2_r1 +1 *2 C u0 p0 c0 {2,D} {5,S} {6,S} +2 C u0 p0 c0 {1,D} {3,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {3,D} {9,S} {10,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +CH3CHCCH2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {8,S} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {3,D} {9,S} {10,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} CH3CCCH3 1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} @@ -59,6 +147,51 @@ CH3CCCH3 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} +CH2C(CH3)CH3 +1 C u0 p0 c0 {2,D} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C2H4 +1 *2 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +C2H2 +1 *2 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 *3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +toluene +1 *2 C u0 p0 c0 {2,D} {6,S} {7,S} +2 C u0 p0 c0 {1,D} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {4,S} {6,D} {11,S} +6 C u0 p0 c0 {1,S} {5,D} {12,S} +7 *1 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 *3 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} + CH3CCH_r2 1 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} 2 C u0 p0 c0 {1,S} {3,T} @@ -68,17 +201,43 @@ CH3CCH_r2 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {3,S} -CH3CH2CCH +CH3CCH_r1 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,T} +3 *2 C u0 p0 c0 {2,T} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {3,S} + +CH2C(CH3)CHCH2 +1 C u0 p0 c0 {2,D} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 *3 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +CH3CH2CHCH2 1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} 2 *2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} -3 C u0 p0 c0 {2,S} {4,T} -4 C u0 p0 c0 {3,T} {10,S} +3 C u0 p0 c0 {2,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {11,S} {12,S} 5 *3 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} CH3CHCH2_r1 1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} @@ -91,21 +250,6 @@ CH3CHCH2_r1 8 *3 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} -CH3CHCHCH3 -1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 p0 c0 {1,S} {3,D} {8,S} -3 C u0 p0 c0 {2,D} {4,S} {9,S} -4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -5 *3 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} - - CH3CHCH2_r2 1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} 2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} @@ -117,20 +261,6 @@ CH3CHCH2_r2 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} -CH2C(CH3)CH3 -1 C u0 p0 c0 {2,D} {5,S} {6,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} -3 *1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 *3 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} - CH3CHCH2_r3 1 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} 2 C u0 p0 c0 {1,S} {3,D} {7,S} @@ -142,151 +272,18 @@ CH3CHCH2_r3 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} - -CH3CH2CHCH2 -1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} -3 C u0 p0 c0 {2,S} {4,D} {10,S} -4 C u0 p0 c0 {3,D} {11,S} {12,S} -5 *3 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} - -CH2CCH2 -1 *2 C u0 p0 c0 {2,D} {4,S} {5,S} -2 C u0 p0 c0 {1,D} {3,D} -3 C u0 p0 c0 {2,D} {6,S} {7,S} -4 *3 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} - -CH3CHCCH2 -1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 p0 c0 {1,S} {3,D} {8,S} -3 C u0 p0 c0 {2,D} {4,D} -4 C u0 p0 c0 {3,D} {9,S} {10,S} -5 *3 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} - -CH2CHCHCH2_r1 -1 *2 C u0 p0 c0 {2,D} {5,S} {6,S} -2 C u0 p0 c0 {1,D} {3,S} {7,S} -3 C u0 p0 c0 {2,S} {4,D} {8,S} -4 C u0 p0 c0 {3,D} {9,S} {10,S} -5 *3 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} - CH3CHCHCHCH2 -1 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} -3 C u0 p0 c0 {2,D} {4,S} {10,S} -4 C u0 p0 c0 {3,S} {5,D} {11,S} -5 C u0 p0 c0 {4,D} {12,S} {13,S} -6 *3 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} - -CH2CHCHCH2_r2 -1 C u0 p0 c0 {2,D} {5,S} {6,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {7,S} -3 C u0 p0 c0 {2,S} {4,D} {8,S} -4 C u0 p0 c0 {3,D} {9,S} {10,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 *3 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} - -CH2C(CH3)CHCH2 -1 C u0 p0 c0 {2,D} {6,S} {7,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} -3 *1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -4 C u0 p0 c0 {2,S} {5,D} {11,S} -5 C u0 p0 c0 {4,D} {12,S} {13,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 *3 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} - -CH3CCCH3_r1 -1 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {3,T} -3 C u0 p0 c0 {2,T} {4,S} -4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} -5 *3 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} - -CH3CH2CCCH3 -1 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} -3 C u0 p0 c0 {2,S} {4,T} -4 C u0 p0 c0 {3,T} {5,S} -5 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} -6 *3 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} - -benzene -1 *2 C u0 p0 c0 {2,D} {6,S} {7,S} -2 C u0 p0 c0 {1,D} {3,S} {8,S} -3 C u0 p0 c0 {2,S} {4,D} {9,S} -4 C u0 p0 c0 {3,D} {5,S} {10,S} -5 C u0 p0 c0 {4,S} {6,D} {11,S} -6 C u0 p0 c0 {1,S} {5,D} {12,S} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} - -toluene -1 *2 C u0 p0 c0 {2,D} {6,S} {7,S} -2 C u0 p0 c0 {1,D} {3,S} {8,S} -3 C u0 p0 c0 {2,S} {4,D} {9,S} -4 C u0 p0 c0 {3,D} {5,S} {10,S} -5 C u0 p0 c0 {4,S} {6,D} {11,S} -6 C u0 p0 c0 {1,S} {5,D} {12,S} -7 *1 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} -13 *3 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {7,S} +1 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {4,S} {10,S} +4 C u0 p0 c0 {3,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} diff --git a/input/kinetics/families/1,2_Insertion_carbene/training/reactions.py b/input/kinetics/families/1,2_Insertion_carbene/training/reactions.py index 401d90529e..dfd70f5c8d 100644 --- a/input/kinetics/families/1,2_Insertion_carbene/training/reactions.py +++ b/input/kinetics/families/1,2_Insertion_carbene/training/reactions.py @@ -7,27 +7,26 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ - entry( - index = 1, + index = 0, label = "CH2 + C2H2 <=> CH3CCH", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius( - A = (6.63e+7, 'cm^3/(mol*s)', '*|/', 0.25), + A = (6.63e+07, 'cm^3/(mol*s)', '*|/', 0.25), n = 1.475, Ea = (-1.651, 'kcal/mol'), T0 = (1, 'K'), ), reference = Article( - authors = ["D. Polino", "S.J. Klippenstein", "L.B. Harding", "Y. Georgievskii"], - title = u'Predictive Theory for the Addition and Insertion of Kinetics of CH2 Reacting with Unsaturated Hydrocarbons', - journal = "JPCA", - volume = "117", - pages = """12677-12692""", - year = "2013", + authors = ["'D. Polino'", "'S.J. Klippenstein'", "'L.B. Harding'", "'Y. Georgievskii'"], + title = 'Predictive Theory for the Addition and Insertion of Kinetics of CH2 Reacting with Unsaturated Hydrocarbons', + journal = "'JPCA'", + volume = "'117'", + pages = """'12677-12692'""", + year = "'2013'", ), - rank = 2, referenceType = "theory", + rank = 4, shortDesc = u"""VTST calculations at CCSD(T)/CBS//CASPT2/cc-pVDZ level""", longDesc = u""" @@ -36,9 +35,9 @@ ) entry( - index = 2, + index = 1, label = "CH2 + C2H4 <=> CH3CHCH2", - degeneracy = 4, + degeneracy = 4.0, kinetics = Arrhenius( A = (5.3e+12, 'cm^3/(mol*s)', '*|/', 0.25), n = 0.0073, @@ -46,15 +45,15 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["D. Polino", "S.J. Klippenstein", "L.B. Harding", "Y. Georgievskii"], - title = u'Predictive Theory for the Addition and Insertion of Kinetics of CH2 Reacting with Unsaturated Hydrocarbons', - journal = "JPCA", - volume = "117", - pages = """12677-12692""", - year = "2013", + authors = ["'D. Polino'", "'S.J. Klippenstein'", "'L.B. Harding'", "'Y. Georgievskii'"], + title = 'Predictive Theory for the Addition and Insertion of Kinetics of CH2 Reacting with Unsaturated Hydrocarbons', + journal = "'JPCA'", + volume = "'117'", + pages = """'12677-12692'""", + year = "'2013'", ), - rank = 2, referenceType = "theory", + rank = 4, shortDesc = u"""VTST calculations at CCSD(T)/CBS//CASPT2/cc-pVDZ level""", longDesc = u""" @@ -63,25 +62,25 @@ ) entry( - index = 3, + index = 2, label = "CH2 + CH3CCH_r1 <=> CH3CCCH3", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius( - A = (2.03e+8, 'cm^3/(mol*s)', '*|/', 0.25), + A = (2.03e+08, 'cm^3/(mol*s)', '*|/', 0.25), n = 1.249, Ea = (-2.214, 'kcal/mol'), T0 = (1, 'K'), ), reference = Article( - authors = ["D. Polino", "S.J. Klippenstein", "L.B. Harding", "Y. Georgievskii"], - title = u'Predictive Theory for the Addition and Insertion of Kinetics of CH2 Reacting with Unsaturated Hydrocarbons', - journal = "JPCA", - volume = "117", - pages = """12677-12692""", - year = "2013", + authors = ["'D. Polino'", "'S.J. Klippenstein'", "'L.B. Harding'", "'Y. Georgievskii'"], + title = 'Predictive Theory for the Addition and Insertion of Kinetics of CH2 Reacting with Unsaturated Hydrocarbons', + journal = "'JPCA'", + volume = "'117'", + pages = """'12677-12692'""", + year = "'2013'", ), - rank = 2, referenceType = "theory", + rank = 4, shortDesc = u"""VTST calculations at CCSD(T)/CBS//CASPT2/cc-pVDZ level""", longDesc = u""" @@ -90,9 +89,9 @@ ) entry( - index = 4, + index = 3, label = "CH2 + CH3CCH_r2 <=> CH3CH2CCH", - degeneracy = 3, + degeneracy = 3.0, kinetics = Arrhenius( A = (9.18e+10, 'cm^3/(mol*s)', '*|/', 0.25), n = 0.524, @@ -100,15 +99,15 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["D. Polino", "S.J. Klippenstein", "L.B. Harding", "Y. Georgievskii"], - title = u'Predictive Theory for the Addition and Insertion of Kinetics of CH2 Reacting with Unsaturated Hydrocarbons', - journal = "JPCA", - volume = "117", - pages = """12677-12692""", - year = "2013", + authors = ["'D. Polino'", "'S.J. Klippenstein'", "'L.B. Harding'", "'Y. Georgievskii'"], + title = 'Predictive Theory for the Addition and Insertion of Kinetics of CH2 Reacting with Unsaturated Hydrocarbons', + journal = "'JPCA'", + volume = "'117'", + pages = """'12677-12692'""", + year = "'2013'", ), - rank = 2, referenceType = "theory", + rank = 4, shortDesc = u"""VTST calculations at CCSD(T)/CBS//CASPT2/cc-pVDZ level""", longDesc = u""" @@ -117,9 +116,9 @@ ) entry( - index = 5, + index = 4, label = "CH2 + CH3CHCH2_r1 <=> CH3CHCHCH3", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius( A = (3.97e+13, 'cm^3/(mol*s)', '*|/', 0.25), n = -0.324, @@ -127,15 +126,15 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["D. Polino", "S.J. Klippenstein", "L.B. Harding", "Y. Georgievskii"], - title = u'Predictive Theory for the Addition and Insertion of Kinetics of CH2 Reacting with Unsaturated Hydrocarbons', - journal = "JPCA", - volume = "117", - pages = """12677-12692""", - year = "2013", + authors = ["'D. Polino'", "'S.J. Klippenstein'", "'L.B. Harding'", "'Y. Georgievskii'"], + title = 'Predictive Theory for the Addition and Insertion of Kinetics of CH2 Reacting with Unsaturated Hydrocarbons', + journal = "'JPCA'", + volume = "'117'", + pages = """'12677-12692'""", + year = "'2013'", ), - rank = 2, referenceType = "theory", + rank = 4, shortDesc = u"""VTST calculations at CCSD(T)/CBS//CASPT2/cc-pVDZ level""", longDesc = u""" @@ -144,9 +143,9 @@ ) entry( - index = 6, + index = 5, label = "CH2 + CH3CHCH2_r2 <=> CH2C(CH3)CH3", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius( A = (2.13e+13, 'cm^3/(mol*s)', '*|/', 0.25), n = -0.274, @@ -154,15 +153,15 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["D. Polino", "S.J. Klippenstein", "L.B. Harding", "Y. Georgievskii"], - title = u'Predictive Theory for the Addition and Insertion of Kinetics of CH2 Reacting with Unsaturated Hydrocarbons', - journal = "JPCA", - volume = "117", - pages = """12677-12692""", - year = "2013", + authors = ["'D. Polino'", "'S.J. Klippenstein'", "'L.B. Harding'", "'Y. Georgievskii'"], + title = 'Predictive Theory for the Addition and Insertion of Kinetics of CH2 Reacting with Unsaturated Hydrocarbons', + journal = "'JPCA'", + volume = "'117'", + pages = """'12677-12692'""", + year = "'2013'", ), - rank = 2, referenceType = "theory", + rank = 4, shortDesc = u"""VTST calculations at CCSD(T)/CBS//CASPT2/cc-pVDZ level""", longDesc = u""" @@ -171,9 +170,9 @@ ) entry( - index = 7, + index = 6, label = "CH2 + CH3CHCH2_r3 <=> CH3CH2CHCH2", - degeneracy = 3, + degeneracy = 3.0, kinetics = Arrhenius( A = (1.87e+13, 'cm^3/(mol*s)', '*|/', 0.25), n = -0.146, @@ -181,15 +180,15 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["D. Polino", "S.J. Klippenstein", "L.B. Harding", "Y. Georgievskii"], - title = u'Predictive Theory for the Addition and Insertion of Kinetics of CH2 Reacting with Unsaturated Hydrocarbons', - journal = "JPCA", - volume = "117", - pages = """12677-12692""", - year = "2013", + authors = ["'D. Polino'", "'S.J. Klippenstein'", "'L.B. Harding'", "'Y. Georgievskii'"], + title = 'Predictive Theory for the Addition and Insertion of Kinetics of CH2 Reacting with Unsaturated Hydrocarbons', + journal = "'JPCA'", + volume = "'117'", + pages = """'12677-12692'""", + year = "'2013'", ), - rank = 2, referenceType = "theory", + rank = 4, shortDesc = u"""VTST calculations at CCSD(T)/CBS//CASPT2/cc-pVDZ level""", longDesc = u""" @@ -198,25 +197,25 @@ ) entry( - index = 8, + index = 7, label = "CH2 + CH2CCH2 <=> CH3CHCCH2", - degeneracy = 4, + degeneracy = 4.0, kinetics = Arrhenius( - A = (2.80e+11, 'cm^3/(mol*s)', '*|/', 0.25), + A = (2.8e+11, 'cm^3/(mol*s)', '*|/', 0.25), n = 0.465, Ea = (-1.742, 'kcal/mol'), T0 = (1, 'K'), ), reference = Article( - authors = ["D. Polino", "S.J. Klippenstein", "L.B. Harding", "Y. Georgievskii"], - title = u'Predictive Theory for the Addition and Insertion of Kinetics of CH2 Reacting with Unsaturated Hydrocarbons', - journal = "JPCA", - volume = "117", - pages = """12677-12692""", - year = "2013", + authors = ["'D. Polino'", "'S.J. Klippenstein'", "'L.B. Harding'", "'Y. Georgievskii'"], + title = 'Predictive Theory for the Addition and Insertion of Kinetics of CH2 Reacting with Unsaturated Hydrocarbons', + journal = "'JPCA'", + volume = "'117'", + pages = """'12677-12692'""", + year = "'2013'", ), - rank = 2, referenceType = "theory", + rank = 4, shortDesc = u"""VTST calculations at CCSD(T)/CBS//CASPT2/cc-pVDZ level""", longDesc = u""" @@ -225,9 +224,9 @@ ) entry( - index = 9, + index = 8, label = "CH2 + CH2CHCHCH2_r1 <=> CH3CHCHCHCH2", - degeneracy = 4, + degeneracy = 4.0, kinetics = Arrhenius( A = (5.26e+11, 'cm^3/(mol*s)', '*|/', 0.25), n = 0.313, @@ -235,15 +234,15 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["D. Polino", "S.J. Klippenstein", "L.B. Harding", "Y. Georgievskii"], - title = u'Predictive Theory for the Addition and Insertion of Kinetics of CH2 Reacting with Unsaturated Hydrocarbons', - journal = "JPCA", - volume = "117", - pages = """12677-12692""", - year = "2013", + authors = ["'D. Polino'", "'S.J. Klippenstein'", "'L.B. Harding'", "'Y. Georgievskii'"], + title = 'Predictive Theory for the Addition and Insertion of Kinetics of CH2 Reacting with Unsaturated Hydrocarbons', + journal = "'JPCA'", + volume = "'117'", + pages = """'12677-12692'""", + year = "'2013'", ), - rank = 2, referenceType = "theory", + rank = 4, shortDesc = u"""VTST calculations at CCSD(T)/CBS//CASPT2/cc-pVDZ level""", longDesc = u""" @@ -252,9 +251,9 @@ ) entry( - index = 10, + index = 9, label = "CH2 + CH2CHCHCH2_r2 <=> CH2C(CH3)CHCH2", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius( A = (7.34e+10, 'cm^3/(mol*s)', '*|/', 0.25), n = 0.498, @@ -262,15 +261,15 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["D. Polino", "S.J. Klippenstein", "L.B. Harding", "Y. Georgievskii"], - title = u'Predictive Theory for the Addition and Insertion of Kinetics of CH2 Reacting with Unsaturated Hydrocarbons', - journal = "JPCA", - volume = "117", - pages = """12677-12692""", - year = "2013", + authors = ["'D. Polino'", "'S.J. Klippenstein'", "'L.B. Harding'", "'Y. Georgievskii'"], + title = 'Predictive Theory for the Addition and Insertion of Kinetics of CH2 Reacting with Unsaturated Hydrocarbons', + journal = "'JPCA'", + volume = "'117'", + pages = """'12677-12692'""", + year = "'2013'", ), - rank = 2, referenceType = "theory", + rank = 4, shortDesc = u"""VTST calculations at CCSD(T)/CBS//CASPT2/cc-pVDZ level""", longDesc = u""" @@ -279,9 +278,9 @@ ) entry( - index = 11, + index = 10, label = "CH2 + CH3CCCH3_r1 <=> CH3CH2CCCH3", - degeneracy = 6, + degeneracy = 6.0, kinetics = Arrhenius( A = (2.96e+10, 'cm^3/(mol*s)', '*|/', 0.25), n = 0.797, @@ -289,15 +288,15 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["D. Polino", "S.J. Klippenstein", "L.B. Harding", "Y. Georgievskii"], - title = u'Predictive Theory for the Addition and Insertion of Kinetics of CH2 Reacting with Unsaturated Hydrocarbons', - journal = "JPCA", - volume = "117", - pages = """12677-12692""", - year = "2013", + authors = ["'D. Polino'", "'S.J. Klippenstein'", "'L.B. Harding'", "'Y. Georgievskii'"], + title = 'Predictive Theory for the Addition and Insertion of Kinetics of CH2 Reacting with Unsaturated Hydrocarbons', + journal = "'JPCA'", + volume = "'117'", + pages = """'12677-12692'""", + year = "'2013'", ), - rank = 2, referenceType = "theory", + rank = 4, shortDesc = u"""VTST calculations at CCSD(T)/CBS//CASPT2/cc-pVDZ level""", longDesc = u""" @@ -306,9 +305,9 @@ ) entry( - index = 12, + index = 11, label = "CH2 + benzene <=> toluene", - degeneracy = 6, + degeneracy = 6.0, kinetics = Arrhenius( A = (6.48e+13, 'cm^3/(mol*s)', '*|/', 0.25), n = -0.272, @@ -316,18 +315,19 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["D. Polino", "S.J. Klippenstein", "L.B. Harding", "Y. Georgievskii"], - title = u'Predictive Theory for the Addition and Insertion of Kinetics of CH2 Reacting with Unsaturated Hydrocarbons', - journal = "JPCA", - volume = "117", - pages = """12677-12692""", - year = "2013", + authors = ["'D. Polino'", "'S.J. Klippenstein'", "'L.B. Harding'", "'Y. Georgievskii'"], + title = 'Predictive Theory for the Addition and Insertion of Kinetics of CH2 Reacting with Unsaturated Hydrocarbons', + journal = "'JPCA'", + volume = "'117'", + pages = """'12677-12692'""", + year = "'2013'", ), - rank = 2, referenceType = "theory", + rank = 4, shortDesc = u"""VTST calculations at CCSD(T)/CBS//CASPT2/cc-pVDZ level""", longDesc = u""" Quantum chemistry calculations at the CCSD(T)/CBS//CASPT2/cc-pVDZ level with hindered rotor corrections. A-factor error is estimated by source. """, -) \ No newline at end of file +) + From 00b0ffd49a49f54d05e50fa49a9c284a74678a85 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Thu, 14 Jun 2018 14:54:00 -0400 Subject: [PATCH 120/203] rank update 1,2_Insertion_CO --- .../families/1,2_Insertion_CO/groups.py | 179 +++++++++--------- .../families/1,2_Insertion_CO/rules.py | 14 +- 2 files changed, 97 insertions(+), 96 deletions(-) diff --git a/input/kinetics/families/1,2_Insertion_CO/groups.py b/input/kinetics/families/1,2_Insertion_CO/groups.py index 3ac0fb02ab..bf8ed40e68 100644 --- a/input/kinetics/families/1,2_Insertion_CO/groups.py +++ b/input/kinetics/families/1,2_Insertion_CO/groups.py @@ -11,6 +11,7 @@ reverse = "1,1_Elimination" +reversible = True recipe(actions=[ ['CHANGE_BOND', '*1', -1, '*4'], ['GAIN_PAIR', '*4', '1'], @@ -21,7 +22,7 @@ ]) entry( - index = 1, + index = 0, label = "COS", group = """ @@ -32,7 +33,14 @@ ) entry( - index = 3, + index = 1, + label = "RR'", + group = "OR{R_H, R_R'}", + kinetics = None, +) + +entry( + index = 2, label = "CO", group = """ @@ -43,7 +51,7 @@ ) entry( - index = 50, + index = 3, label = "CS", group = """ @@ -54,14 +62,7 @@ ) entry( - index = 2, - label = "RR'", - group = "OR{R_H, R_R'}", - kinetics = None, -) - -entry( - index = 5, + index = 4, label = "R_H", group = """ @@ -72,7 +73,7 @@ ) entry( - index = 6, + index = 5, label = "H2", group = """ @@ -83,7 +84,7 @@ ) entry( - index = 7, + index = 6, label = "Ct_H", group = """ @@ -94,7 +95,7 @@ ) entry( - index = 8, + index = 7, label = "acetylene", group = """ @@ -107,7 +108,7 @@ ) entry( - index = 9, + index = 8, label = "RO_H", group = """ @@ -119,31 +120,31 @@ ) entry( - index = 51, - label = "RS_H", + index = 9, + label = "CsO_H", group = """ -1 *2 S u0 {2,S} {3,S} -2 *3 H u0 {1,S} -3 R u0 {1,S} +1 *2 O u0 {2,S} {3,S} +2 *3 H u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 6, - label = "CsO_H", + index = 10, + label = "RS_H", group = """ -1 *2 O u0 {2,S} {3,S} -2 *3 H u0 {1,S} -3 Cs u0 {1,S} +1 *2 S u0 {2,S} {3,S} +2 *3 H u0 {1,S} +3 R u0 {1,S} """, kinetics = None, ) entry( - index = 52, + index = 11, label = "CsS_H", group = """ @@ -155,7 +156,7 @@ ) entry( - index = 7, + index = 12, label = "Cd_H", group = """ @@ -168,7 +169,7 @@ ) entry( - index = 8, + index = 13, label = "Cd_pri", group = """ @@ -181,7 +182,7 @@ ) entry( - index = 13, + index = 14, label = "ethene", group = """ @@ -196,7 +197,7 @@ ) entry( - index = 14, + index = 15, label = "Cd_sec", group = """ @@ -209,7 +210,7 @@ ) entry( - index = 10, + index = 16, label = "Cd/H/NonDeC", group = """ @@ -222,7 +223,7 @@ ) entry( - index = 11, + index = 17, label = "Cd/H/NonDeO", group = """ @@ -235,7 +236,7 @@ ) entry( - index = 53, + index = 18, label = "Cd/H/NonDeS", group = """ @@ -248,7 +249,7 @@ ) entry( - index = 12, + index = 19, label = "Cd/H/OneDe", group = """ @@ -261,7 +262,7 @@ ) entry( - index = 13, + index = 20, label = "Cb_H", group = """ @@ -274,7 +275,7 @@ ) entry( - index = 14, + index = 21, label = "Cs_H", group = """ @@ -288,7 +289,7 @@ ) entry( - index = 15, + index = 22, label = "C_methane", group = """ @@ -302,7 +303,7 @@ ) entry( - index = 16, + index = 23, label = "C_pri", group = """ @@ -316,7 +317,7 @@ ) entry( - index = 17, + index = 24, label = "C_pri/NonDeC", group = """ @@ -330,7 +331,7 @@ ) entry( - index = 18, + index = 25, label = "C_pri/NonDeO", group = """ @@ -344,7 +345,7 @@ ) entry( - index = 54, + index = 26, label = "C_pri/NonDeS", group = """ @@ -358,7 +359,7 @@ ) entry( - index = 19, + index = 27, label = "C_pri/De", group = """ @@ -372,7 +373,7 @@ ) entry( - index = 25, + index = 28, label = "C_pri/Cd", group = """ @@ -386,7 +387,7 @@ ) entry( - index = 26, + index = 29, label = "C_pri/Ct", group = """ @@ -400,7 +401,7 @@ ) entry( - index = 27, + index = 30, label = "C_sec", group = """ @@ -414,7 +415,7 @@ ) entry( - index = 21, + index = 31, label = "C/H2/NonDeC", group = """ @@ -428,7 +429,7 @@ ) entry( - index = 22, + index = 32, label = "C/H2/NonDeO", group = """ @@ -442,7 +443,7 @@ ) entry( - index = 23, + index = 33, label = "C/H2/CsO", group = """ @@ -456,7 +457,7 @@ ) entry( - index = 24, + index = 34, label = "C/H2/O2", group = """ @@ -470,7 +471,7 @@ ) entry( - index = 55, + index = 35, label = "C/H2/NonDeS", group = """ @@ -484,7 +485,7 @@ ) entry( - index = 56, + index = 36, label = "C/H2/CsS", group = """ @@ -498,7 +499,7 @@ ) entry( - index = 57, + index = 37, label = "C/H2/S2", group = """ @@ -512,7 +513,7 @@ ) entry( - index = 25, + index = 38, label = "C/H2/OneDe", group = """ @@ -526,7 +527,7 @@ ) entry( - index = 26, + index = 39, label = "C/H2/OneDeC", group = """ @@ -540,7 +541,7 @@ ) entry( - index = 27, + index = 40, label = "C/H2/OneDeO", group = """ @@ -554,7 +555,7 @@ ) entry( - index = 58, + index = 41, label = "C/H2/OneDeS", group = """ @@ -568,7 +569,7 @@ ) entry( - index = 28, + index = 42, label = "C/H2/TwoDe", group = """ @@ -582,7 +583,7 @@ ) entry( - index = 29, + index = 43, label = "C_ter", group = """ @@ -596,7 +597,7 @@ ) entry( - index = 30, + index = 44, label = "C/H/NonDeC", group = """ @@ -610,7 +611,7 @@ ) entry( - index = 31, + index = 45, label = "C/H/Cs3", group = """ @@ -624,7 +625,7 @@ ) entry( - index = 32, + index = 46, label = "C/H/NDMustO", group = """ @@ -638,7 +639,7 @@ ) entry( - index = 59, + index = 47, label = "C/H/NDMustS", group = """ @@ -652,7 +653,7 @@ ) entry( - index = 33, + index = 48, label = "C/H/OneDe", group = """ @@ -666,7 +667,7 @@ ) entry( - index = 34, + index = 49, label = "C/H/Cs2", group = """ @@ -680,7 +681,7 @@ ) entry( - index = 35, + index = 50, label = "C/H/ODMustO", group = """ @@ -694,7 +695,7 @@ ) entry( - index = 36, + index = 51, label = "C/H/TwoDe", group = """ @@ -708,7 +709,7 @@ ) entry( - index = 37, + index = 52, label = "C/H/Cs", group = """ @@ -722,7 +723,7 @@ ) entry( - index = 38, + index = 53, label = "C/H/TDMustO", group = """ @@ -736,7 +737,7 @@ ) entry( - index = 39, + index = 54, label = "C/H/ThreeDe", group = """ @@ -750,12 +751,12 @@ ) entry( - index = 47, + index = 55, label = "R_R'", group = """ 1 *2 [Cs,Sis,N] u0 {2,S} {3,S} {4,S} {5,S} -2 *3 [Cs,Cd,Cb,Ct,Sis,Sid,N,S] u0 px c0 {1,S} +2 *3 [Cs,Cd,Cb,Ct,Sis,Sid,N,S] u0 c0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -764,12 +765,12 @@ ) entry( - index = 41, + index = 56, label = "Cs_Cs", group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cs u0 px c0 {1,S} +2 *3 Cs u0 c0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -778,12 +779,12 @@ ) entry( - index = 42, + index = 57, label = "C_methyl_C_methyl", group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cs u0 px c0 {1,S} {6,S} {7,S} {8,S} +2 *3 Cs u0 c0 {1,S} {6,S} {7,S} {8,S} 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -795,12 +796,12 @@ ) entry( - index = 43, + index = 58, label = "C_methyl_C_pri", group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cs u0 px c0 {1,S} {6,S} {7,S} {8,S} +2 *3 Cs u0 c0 {1,S} {6,S} {7,S} {8,S} 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -812,12 +813,12 @@ ) entry( - index = 44, + index = 59, label = "C_methyl_C_sec", group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cs u0 px c0 {1,S} {6,S} {7,S} {8,S} +2 *3 Cs u0 c0 {1,S} {6,S} {7,S} {8,S} 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -829,12 +830,12 @@ ) entry( - index = 45, + index = 60, label = "C_methyl_C_ter", group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cs u0 px c0 {1,S} {6,S} {7,S} {8,S} +2 *3 Cs u0 c0 {1,S} {6,S} {7,S} {8,S} 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -846,12 +847,12 @@ ) entry( - index = 46, + index = 61, label = "Cs_Cd", group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cd u0 px c0 {1,S} +2 *3 Cd u0 c0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -860,12 +861,12 @@ ) entry( - index = 47, + index = 62, label = "C_methyl_Cd_pri", group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cd u0 px c0 {1,S} {6,S} {7,D} +2 *3 Cd u0 c0 {1,S} {6,S} {7,D} 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -876,12 +877,12 @@ ) entry( - index = 48, + index = 63, label = "C_methyl_Cd_sec", group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cd u0 px c0 {1,S} {6,S} {7,D} +2 *3 Cd u0 c0 {1,S} {6,S} {7,D} 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -892,12 +893,12 @@ ) entry( - index = 49, + index = 64, label = "Cs_Cb", group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cb u0 px c0 {1,S} +2 *3 Cb u0 c0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} diff --git a/input/kinetics/families/1,2_Insertion_CO/rules.py b/input/kinetics/families/1,2_Insertion_CO/rules.py index 2edb9448a9..f29e5004a8 100644 --- a/input/kinetics/families/1,2_Insertion_CO/rules.py +++ b/input/kinetics/families/1,2_Insertion_CO/rules.py @@ -37,7 +37,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", longDesc = u""" @@ -57,7 +57,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", longDesc = u""" @@ -77,7 +77,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", longDesc = u""" @@ -97,7 +97,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", longDesc = u""" @@ -117,7 +117,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", longDesc = u""" @@ -137,7 +137,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", ) @@ -152,7 +152,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 calculations by Franklin, 2010""", longDesc = u""" From 493fb570255341f85f1e9ea4bb40870233eefc66 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Thu, 14 Jun 2018 14:54:12 -0400 Subject: [PATCH 121/203] rank update 1,2_shiftC --- input/kinetics/families/1,2_shiftC/groups.py | 179 +++++++++--------- input/kinetics/families/1,2_shiftC/rules.py | 1 - .../families/1,2_shiftC/training/reactions.py | 28 ++- 3 files changed, 101 insertions(+), 107 deletions(-) diff --git a/input/kinetics/families/1,2_shiftC/groups.py b/input/kinetics/families/1,2_shiftC/groups.py index eedf7bc7a9..5d5aefa62d 100644 --- a/input/kinetics/families/1,2_shiftC/groups.py +++ b/input/kinetics/families/1,2_shiftC/groups.py @@ -11,6 +11,7 @@ template(reactants=["cCCJ"], products=["cCCJ"], ownReverse=True) +reversible = True recipe(actions=[ ['BREAK_BOND', '*1', 1, '*2'], ['FORM_BOND', '*1', 1, '*3'], @@ -21,23 +22,33 @@ boundaryAtoms = ["*1", "*3"] entry( - index = 1, + index = 0, label = "cCCJ", group = """ -1 *1 C u0 c0 {2,S} -2 *2 C u0 {1,S} {3,S} -3 *3 C u1 {2,S} +1 *1 C u0 c0 {2,S} +2 *2 C u0 {1,S} {3,S} +3 *3 C u1 {2,S} """, kinetics = None, ) entry( - index = 2, + index = 1, label = "CJ", group = """ -1 *3 C u1 +1 *3 C u1 +""", + kinetics = None, +) + +entry( + index = 2, + label = "C", + group = +""" +1 *1 C u0 c0 """, kinetics = None, ) @@ -45,11 +56,11 @@ entry( index = 3, label = "cCsCJ", - group = + group = """ 1 *1 C u0 c0 {2,S} -2 *2 Cs u0 {1,S} {3,S} -3 *3 C u1 {2,S} +2 *2 Cs u0 {1,S} {3,S} +3 *3 C u1 {2,S} """, kinetics = None, ) @@ -57,13 +68,13 @@ entry( index = 4, label = "cCs(-HH)CJ", - group = + group = """ 1 *1 C u0 c0 {2,S} -2 *2 Cs u0 {1,S} {3,S} {7,S} {8,S} -3 *3 C u1 {2,S} -7 H u0 {2,S} -8 H u0 {2,S} +2 *2 Cs u0 {1,S} {3,S} {4,S} {5,S} +3 *3 C u1 {2,S} +4 H u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) @@ -71,13 +82,13 @@ entry( index = 5, label = "cCs(-HR!H)CJ", - group = + group = """ -1 *1 C u0 c0 {2,S} -2 *2 Cs u0 {1,S} {3,S} {7,S} {8,S} +1 *1 C u0 c0 {2,S} +2 *2 Cs u0 {1,S} {3,S} {4,S} {5,S} 3 *3 C u1 {2,S} -7 H u0 {2,S} -8 R!H u0 {2,S} +4 H u0 {2,S} +5 R!H u0 {2,S} """, kinetics = None, ) @@ -85,13 +96,13 @@ entry( index = 6, label = "cCs(-R!HR!H)CJ", - group = + group = """ -1 *1 C u0 c0 {2,S} -2 *2 Cs u0 {1,S} {3,S} {7,S} {8,S} +1 *1 C u0 c0 {2,S} +2 *2 Cs u0 {1,S} {3,S} {4,S} {5,S} 3 *3 C u1 {2,S} -7 R!H u0 {2,S} -8 R!H u0 {2,S} +4 R!H u0 {2,S} +5 R!H u0 {2,S} """, kinetics = None, ) @@ -99,11 +110,11 @@ entry( index = 7, label = "cCdCJ", - group = + group = """ 1 *1 C u0 c0 {2,S} -2 *2 Cd u0 {1,S} {3,S} -3 *3 C u1 {2,S} +2 *2 Cd u0 {1,S} {3,S} +3 *3 C u1 {2,S} """, kinetics = None, ) @@ -172,9 +183,9 @@ label = "CsJ-SsH", group = """ -1 *3 Cs u1 {2,S} {3,S} +1 *3 Cs u1 {2,S} {3,S} 2 S2s u0 {1,S} -3 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) @@ -184,7 +195,7 @@ label = "CsJ-SsSs", group = """ -1 *3 Cs u1 {2,S} {3,S} +1 *3 Cs u1 {2,S} {3,S} 2 S2s u0 {1,S} 3 S2s u0 {1,S} """, @@ -196,8 +207,8 @@ label = "CsJ-CsSs", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 Cs u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 Cs u0 {1,S} 3 S2s u0 {1,S} """, kinetics = None, @@ -205,11 +216,11 @@ entry( index = 16, - label = "CsJ-OneDe", + label = "CsJ-TwoDe", group = """ 1 *3 Cs u1 {2,S} {3,S} -2 R u0 {1,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, @@ -217,35 +228,35 @@ entry( index = 17, - label = "CsJ-OneDeH", + label = "CsJ-CdCd", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 Cd u0 {1,S} +3 Cd u0 {1,S} """, kinetics = None, ) entry( index = 18, - label = "CsJ-CdH", + label = "CsJ-OneDe", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 H u0 {1,S} -3 Cd u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 R u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( index = 19, - label = "CsJ-OneDeCs", + label = "CsJ-OneDeH", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 Cs u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 H u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, @@ -253,103 +264,91 @@ entry( index = 20, - label = "CsJ-CdCs", + label = "CsJ-(CdCdCd)H", group = """ 1 *3 Cs u1 {2,S} {3,S} -2 Cs u0 {1,S} -3 Cd u0 {1,S} +2 H u0 {1,S} +3 Cd u0 {1,S} {4,D} +4 Cd u0 {3,D} {5,S} +5 Cd u0 {4,S} """, kinetics = None, ) entry( index = 21, - label = "CsJ-OneDeSs", - group = -""" -1 *3 Cs u1 {2,S} {3,S} -2 S2s u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 22, - label = "CsJ-CdSs", + label = "CsJ-CdH", group = """ 1 *3 Cs u1 {2,S} {3,S} -2 S2s u0 {1,S} +2 H u0 {1,S} 3 Cd u0 {1,S} """, kinetics = None, ) entry( - index = 23, - label = "CsJ-TwoDe", - group = + index = 22, + label = "CsJ-OneDeCs", + group = """ 1 *3 Cs u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +2 Cs u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( - index = 24, - label = "CsJ-CdCd", - group = + index = 23, + label = "CsJ-CdCs", + group = """ 1 *3 Cs u1 {2,S} {3,S} -2 Cd u0 {1,S} +2 Cs u0 {1,S} 3 Cd u0 {1,S} """, kinetics = None, ) entry( - index = 25, - label = "CsJ-(CdCdCd)H", - group = + index = 24, + label = "CsJ-OneDeSs", + group = """ -1 *3 Cs u1 {2,S} {3,S} -2 H u0 {1,S} -3 Cd u0 {1,S} {4,D} -4 Cd u0 {5,S} {3,D} -5 Cd u0 {4,S} +1 *3 Cs u1 {2,S} {3,S} +2 S2s u0 {1,S} +3 [Cd,Ct,Cb,CO] u0 {1,S} """, kinetics = None, ) entry( - index = 26, - label = "C", - group = + index = 25, + label = "CsJ-CdSs", + group = """ -1 *1 C u0 c0 - +1 *3 Cs u1 {2,S} {3,S} +2 S2s u0 {1,S} +3 Cd u0 {1,S} """, kinetics = None, ) entry( - index = 27, + index = 26, label = "CH3", - group = + group = """ -1 *1 C u0 c0 {4,S} {5,S} {6,S} -4 H u0 {1,S} -5 H u0 {1,S} -6 H u0 {1,S} +1 *1 C u0 c0 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) - tree( """ L1: cCCJ diff --git a/input/kinetics/families/1,2_shiftC/rules.py b/input/kinetics/families/1,2_shiftC/rules.py index 206812fe7f..ebcc3262b5 100644 --- a/input/kinetics/families/1,2_shiftC/rules.py +++ b/input/kinetics/families/1,2_shiftC/rules.py @@ -6,4 +6,3 @@ longDesc = u""" """ - diff --git a/input/kinetics/families/1,2_shiftC/training/reactions.py b/input/kinetics/families/1,2_shiftC/training/reactions.py index 502b2a6f42..6844406011 100644 --- a/input/kinetics/families/1,2_shiftC/training/reactions.py +++ b/input/kinetics/families/1,2_shiftC/training/reactions.py @@ -7,14 +7,12 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ - - entry( - index = 1, + index = 0, label = "C7H9 <=> C7H9-2", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(3.53e+06, 's^-1'), n=1.73, Ea=(58.7, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -23,11 +21,11 @@ ) entry( - index = 2, + index = 1, label = "C7H9-3 <=> C7H9-4", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(6.59e+09, 's^-1'), n=0.99, Ea=(43.5, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -35,14 +33,12 @@ """, ) - - entry( - index = 3, + index = 2, label = "C7H9-5 <=> C7H9-6", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(1.33e+08, 's^-1'), n=1.36, Ea=(37.6, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -51,11 +47,11 @@ ) entry( - index = 4, + index = 3, label = "C7H9-7 <=> C7H9-8", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(4.745e+09, 's^-1'), n=1.06, Ea=(49.6, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" From 642985a2d239bf81d52534503a0611ea2212fc57 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Thu, 14 Jun 2018 14:54:25 -0400 Subject: [PATCH 122/203] rank update 1,2_shiftS --- input/kinetics/families/1,2_shiftS/groups.py | 982 +++++++++---------- 1 file changed, 491 insertions(+), 491 deletions(-) diff --git a/input/kinetics/families/1,2_shiftS/groups.py b/input/kinetics/families/1,2_shiftS/groups.py index fe492eb2fb..f264f97598 100644 --- a/input/kinetics/families/1,2_shiftS/groups.py +++ b/input/kinetics/families/1,2_shiftS/groups.py @@ -11,6 +11,7 @@ reverse = "1,2_S_radical_shift" +reversible = True recipe(actions=[ ['BREAK_BOND', '*1', 1, '*2'], ['FORM_BOND', '*1', 1, '*3'], @@ -21,19 +22,19 @@ boundaryAtoms = ["*1", "*3"] entry( - index = 1, + index = 0, label = "XSYJ", group = """ -1 *1 C u0 {2,S} -2 *2 S u0 px c0 {1,S} {3,S} -3 *3 R!H u1 {2,S} +1 *1 C u0 {2,S} +2 *2 S u0 c0 {1,S} {3,S} +3 *3 R!H u1 {2,S} """, kinetics = None, ) entry( - index = 2, + index = 1, label = "YJ-S2s", group = """ @@ -43,7 +44,17 @@ ) entry( - index = 4, + index = 2, + label = "C-S2s", + group = +""" +1 *1 C u0 +""", + kinetics = None, +) + +entry( + index = 3, label = "CJ-S2s", group = """ @@ -53,7 +64,7 @@ ) entry( - index = 5, + index = 4, label = "CdsJ-S2s", group = """ @@ -64,7 +75,7 @@ ) entry( - index = 6, + index = 5, label = "CsJ-S2s", group = """ @@ -75,164 +86,164 @@ kinetics = None, ) +entry( + index = 6, + label = "CsJ-SsOneDe", + group = +""" +1 *3 Cs u1 {2,S} {3,S} +2 R u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + entry( index = 7, - label = "CsJ-SsHH", + label = "CsJ-SsOneDeCs", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 H u0 {1,S} -3 H u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 Cs u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( index = 8, - label = "CsJ-SsCsH", + label = "CsJ-SsCdCs", group = """ 1 *3 Cs u1 {2,S} {3,S} 2 Cs u0 {1,S} -3 H u0 {1,S} +3 Cd u0 {1,S} """, kinetics = None, ) entry( index = 9, - label = "CsJ-SsCsCs", + label = "CsJ-SsOneDeSs", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 S2s u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( index = 10, - label = "CsJ-SsSsH", + label = "CsJ-SsCdSs", group = """ -1 *3 Cs u1 {2,S} {3,S} +1 *3 Cs u1 {2,S} {3,S} 2 S2s u0 {1,S} -3 H u0 {1,S} +3 Cd u0 {1,S} """, kinetics = None, ) entry( index = 11, - label = "CsJ-SsSsSs", + label = "CsJ-SsOneDeH", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 S2s u0 {1,S} -3 S2s u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( index = 12, - label = "CsJ-SsCsSs", + label = "CsJ-SsCdH", group = """ 1 *3 Cs u1 {2,S} {3,S} -2 Cs u0 {1,S} -3 S2s u0 {1,S} +2 H u0 {1,S} +3 Cd u0 {1,S} """, kinetics = None, ) entry( index = 13, - label = "CsJ-SsOneDe", + label = "CsJ-SsSsSs", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 R u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 S2s u0 {1,S} +3 S2s u0 {1,S} """, kinetics = None, ) entry( index = 14, - label = "CsJ-SsOneDeH", + label = "CsJ-SsCsSs", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 Cs u0 {1,S} +3 S2s u0 {1,S} """, kinetics = None, ) entry( index = 15, - label = "CsJ-SsCdH", + label = "CsJ-SsCsCs", group = """ 1 *3 Cs u1 {2,S} {3,S} -2 H u0 {1,S} -3 Cd u0 {1,S} +2 Cs u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) entry( index = 16, - label = "CsJ-SsOneDeCs", + label = "CsJ-SsCsH", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 Cs u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 Cs u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( index = 17, - label = "CsJ-SsCdCs", + label = "CsJ-SsSsH", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 Cs u0 {1,S} -3 Cd u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 S2s u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( index = 18, - label = "CsJ-SsOneDeSs", + label = "CsJ-SsHH", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 S2s u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( index = 19, - label = "CsJ-SsCdSs", - group = -""" -1 *3 Cs u1 {2,S} {3,S} -2 S2s u0 {1,S} -3 Cd u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 20, label = "SJ-S2s", group = """ @@ -242,17 +253,7 @@ ) entry( - index = 21, - label = "C-S2s", - group = -""" -1 *1 C u0 -""", - kinetics = None, -) - -entry( - index = 22, + index = 20, label = "Cb-S2s", group = """ @@ -262,7 +263,7 @@ ) entry( - index = 23, + index = 21, label = "Ct-S2s", group = """ @@ -273,7 +274,7 @@ ) entry( - index = 24, + index = 22, label = "Cds-S2s", group = """ @@ -285,19 +286,7 @@ ) entry( - index = 25, - label = "Cds-SsH", - group = -""" -1 *1 C u0 {2,D} {3,S} -2 C u0 {1,D} -3 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 26, + index = 23, label = "Cds-SsCs", group = """ @@ -309,7 +298,7 @@ ) entry( - index = 27, + index = 24, label = "Cds-SsCt", group = """ @@ -321,7 +310,7 @@ ) entry( - index = 28, + index = 25, label = "Cds-SsCb", group = """ @@ -333,7 +322,7 @@ ) entry( - index = 29, + index = 26, label = "Cds-SsCO", group = """ @@ -345,31 +334,31 @@ ) entry( - index = 30, + index = 27, label = "Cds-SsOs", group = """ -1 *1 C u0 {2,D} {3,S} -2 C u0 {1,D} +1 *1 C u0 {2,D} {3,S} +2 C u0 {1,D} 3 O2s u0 {1,S} """, kinetics = None, ) entry( - index = 31, + index = 28, label = "Cds-SsSs", group = """ -1 *1 C u0 {2,D} {3,S} -2 C u0 {1,D} +1 *1 C u0 {2,D} {3,S} +2 C u0 {1,D} 3 S2s u0 {1,S} """, kinetics = None, ) entry( - index = 32, + index = 29, label = "Cds-SsCd", group = """ @@ -382,7 +371,7 @@ ) entry( - index = 33, + index = 30, label = "Cds-SsC=S", group = """ @@ -394,29 +383,30 @@ ) entry( - index = 34, - label = "C=S-S2s", + index = 31, + label = "Cds-SsH", group = """ -1 *1 CS u0 {2,S} -2 R u0 {1,S} +1 *1 C u0 {2,D} {3,S} +2 C u0 {1,D} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 35, - label = "C=S-SsH", + index = 32, + label = "C=S-S2s", group = """ 1 *1 CS u0 {2,S} -2 H u0 {1,S} +2 R u0 {1,S} """, kinetics = None, ) entry( - index = 36, + index = 33, label = "C=S-SsCs", group = """ @@ -427,7 +417,7 @@ ) entry( - index = 37, + index = 34, label = "C=S-SsCt", group = """ @@ -438,7 +428,7 @@ ) entry( - index = 38, + index = 35, label = "C=S-SsCb", group = """ @@ -449,7 +439,7 @@ ) entry( - index = 39, + index = 36, label = "C=S-SsCO", group = """ @@ -460,29 +450,29 @@ ) entry( - index = 40, + index = 37, label = "C=S-SsOs", group = """ -1 *1 CS u0 {2,S} +1 *1 CS u0 {2,S} 2 O2s u0 {1,S} """, kinetics = None, ) entry( - index = 41, + index = 38, label = "C=S-SsSs", group = """ -1 *1 CS u0 {2,S} +1 *1 CS u0 {2,S} 2 S2s u0 {1,S} """, kinetics = None, ) entry( - index = 42, + index = 39, label = "C=S-SsCd", group = """ @@ -494,7 +484,7 @@ ) entry( - index = 43, + index = 40, label = "C=S-SsC=S", group = """ @@ -505,130 +495,167 @@ ) entry( - index = 44, - label = "Cs-S2s", + index = 41, + label = "C=S-SsH", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 R u0 {1,S} -3 R u0 {1,S} -4 R u0 {1,S} +1 *1 CS u0 {2,S} +2 H u0 {1,S} """, kinetics = None, ) entry( - index = 45, - label = "Cs-SsHHH", + index = 42, + label = "Cs-S2s", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +2 R u0 {1,S} +3 R u0 {1,S} +4 R u0 {1,S} """, kinetics = None, ) entry( - index = 46, - label = "Cs-SsCsHH", + index = 43, + label = "Cs-SsCsCsCs", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} 2 Cs u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 47, - label = "Cs-SsCsCsH", + index = 44, + label = "Cs-SsOsCsCs", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 O2s u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 48, - label = "Cs-SsCsCsCs", + index = 45, + label = "Cs-SsOsOsCs", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 O2s u0 {1,S} +3 O2s u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 49, - label = "Cs-SsOsHH", + index = 46, + label = "Cs-SsOsOsOs", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} +1 *1 C u0 {2,S} {3,S} {4,S} 2 O2s u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +3 O2s u0 {1,S} +4 O2s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 47, + label = "Cs-SsSsCsCs", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} +2 S2s u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 48, + label = "Cs-SsSsSsCs", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} +2 S2s u0 {1,S} +3 S2s u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 49, + label = "Cs-SsSsSsSs", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} +2 S2s u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} """, kinetics = None, ) entry( index = 50, - label = "Cs-SsOsCsH", + label = "Cs-SsThreeDe", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 O2s u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( index = 51, - label = "Cs-SsOsCsCs", + label = "Cs-SsTwoDe", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 O2s u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [H,Cs,O2s,S2s] u0 {1,S} """, kinetics = None, ) entry( index = 52, - label = "Cs-SsOsOsH", + label = "Cs-SsTwoDeCs", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 O2s u0 {1,S} -3 O2s u0 {1,S} -4 H u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( index = 53, - label = "Cs-SsOsOsCs", + label = "Cs-SsCtCtCs", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 O2s u0 {1,S} -3 O2s u0 {1,S} +2 Ct u0 {1,S} +3 Ct u0 {1,S} 4 Cs u0 {1,S} """, kinetics = None, @@ -636,51 +663,51 @@ entry( index = 54, - label = "Cs-SsOsOsOs", + label = "Cs-SsCtCbCs", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 O2s u0 {1,S} -3 O2s u0 {1,S} -4 O2s u0 {1,S} +2 Ct u0 {1,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( index = 55, - label = "Cs-SsSsHH", + label = "Cs-SsCtCOCs", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 S2s u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +2 Ct u0 {1,S} +3 CO u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( index = 56, - label = "Cs-SsSsCsH", + label = "Cs-SsCbCbCs", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 S2s u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +2 Cb u0 {1,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( index = 57, - label = "Cs-SsSsCsCs", + label = "Cs-SsCbCOCs", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 S2s u0 {1,S} -3 Cs u0 {1,S} +2 Cb u0 {1,S} +3 CO u0 {1,S} 4 Cs u0 {1,S} """, kinetics = None, @@ -688,117 +715,122 @@ entry( index = 58, - label = "Cs-SsSsSsH", + label = "Cs-SsCOCOCs", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 S2s u0 {1,S} -3 S2s u0 {1,S} -4 H u0 {1,S} +2 CO u0 {1,S} +3 CO u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( index = 59, - label = "Cs-SsSsSsCs", + label = "Cs-SsCdCtCs", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 S2s u0 {1,S} -3 S2s u0 {1,S} +2 Cd u0 {1,S} {5,D} +3 Ct u0 {1,S} 4 Cs u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 60, - label = "Cs-SsSsSsSs", + label = "Cs-SsCdCbCs", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 S2s u0 {1,S} -3 S2s u0 {1,S} -4 S2s u0 {1,S} +2 Cd u0 {1,S} {5,D} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 61, - label = "Cs-SsOneDe", + label = "Cs-SsCdCOCs", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 [H,Cs,O2s,S2s] u0 {1,S} -4 [H,Cs,O2s,S2s] u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 CO u0 {1,S} +4 Cs u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 62, - label = "Cs-SsOneDeHH", + label = "Cs-SsCtC=SCs", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 Ct u0 {1,S} +3 CS u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( index = 63, - label = "Cs-SsCtHH", + label = "Cs-SsCbC=SCs", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +2 Cb u0 {1,S} +3 CS u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( index = 64, - label = "Cs-SsCbHH", + label = "Cs-SsCOC=SCs", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 Cb u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +2 CO u0 {1,S} +3 CS u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( index = 65, - label = "Cs-SsCOHH", + label = "Cs-SsCdCdCs", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 CO u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +2 Cd u0 {1,S} {5,D} +3 Cd u0 {1,S} {6,D} +4 Cs u0 {1,S} +5 C u0 {2,D} +6 C u0 {3,D} """, kinetics = None, ) entry( index = 66, - label = "Cs-SsCdHH", + label = "Cs-SsCdC=SCs", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} 2 Cd u0 {1,S} {5,D} -3 H u0 {1,S} -4 H u0 {1,S} +3 CS u0 {1,S} +4 Cs u0 {1,S} 5 C u0 {2,D} """, kinetics = None, @@ -806,64 +838,64 @@ entry( index = 67, - label = "Cs-SsC=SHH", + label = "Cs-SsC=SC=SCs", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} 2 CS u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +3 CS u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( index = 68, - label = "Cs-SsOneDeCsH", + label = "Cs-SsTwoDeOs", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 O2s u0 {1,S} """, kinetics = None, ) entry( index = 69, - label = "Cs-SsCtCsH", + label = "Cs-SsTwoDeSs", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 S2s u0 {1,S} """, kinetics = None, ) entry( index = 70, - label = "Cs-SsCbCsH", + label = "Cs-SsTwoDeH", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 Cb u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( index = 71, - label = "Cs-SsCOCsH", + label = "Cs-SsCtCtH", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 CO u0 {1,S} -3 Cs u0 {1,S} +2 Ct u0 {1,S} +3 Ct u0 {1,S} 4 H u0 {1,S} """, kinetics = None, @@ -871,26 +903,25 @@ entry( index = 72, - label = "Cs-SsCdCsH", + label = "Cs-SsCtCbH", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cs u0 {1,S} +2 Ct u0 {1,S} +3 Cb u0 {1,S} 4 H u0 {1,S} -5 C u0 {2,D} """, kinetics = None, ) entry( index = 73, - label = "Cs-SsC=SCsH", + label = "Cs-SsCtCOH", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 CS u0 {1,S} -3 Cs u0 {1,S} +2 Ct u0 {1,S} +3 CO u0 {1,S} 4 H u0 {1,S} """, kinetics = None, @@ -898,396 +929,396 @@ entry( index = 74, - label = "Cs-SsOneDeOsH", + label = "Cs-SsCbCbH", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 O2s u0 {1,S} -4 H u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 Cb u0 {1,S} +3 Cb u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( index = 75, - label = "Cs-SsOneDeSsH", + label = "Cs-SsCbCOH", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 S2s u0 {1,S} -4 H u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 Cb u0 {1,S} +3 CO u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( index = 76, - label = "Cs-SsOneDeCsCs", + label = "Cs-SsCOCOH", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 CO u0 {1,S} +3 CO u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( index = 77, - label = "Cs-SsCtCsCs", + label = "Cs-SsCdCtH", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +2 Cd u0 {1,S} {5,D} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 78, - label = "Cs-SsCbCsCs", + label = "Cs-SsCdCbH", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 Cb u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +2 Cd u0 {1,S} {5,D} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 79, - label = "Cs-SsCOCsCs", + label = "Cs-SsCdCOH", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 CO u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +2 Cd u0 {1,S} {5,D} +3 CO u0 {1,S} +4 H u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 80, - label = "Cs-SsCdCsCs", + label = "Cs-SsCtC=SH", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 C u0 {2,D} +2 Ct u0 {1,S} +3 CS u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( index = 81, - label = "Cs-SsC=SCsCs", + label = "Cs-SsCbC=SH", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 CS u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +2 Cb u0 {1,S} +3 CS u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( index = 82, - label = "Cs-SsOneDeOsCs", + label = "Cs-SsCOC=SH", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 O2s u0 {1,S} -4 Cs u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 CO u0 {1,S} +3 CS u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( index = 83, - label = "Cs-SsOneDeSsCs", + label = "Cs-SsCdCdH", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 S2s u0 {1,S} -4 Cs u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 Cd u0 {1,S} {6,D} +4 H u0 {1,S} +5 C u0 {2,D} +6 C u0 {3,D} """, kinetics = None, ) entry( index = 84, - label = "Cs-SsOneDeOsOs", + label = "Cs-SsCdC=SH", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 O2s u0 {1,S} -4 O2s u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 CS u0 {1,S} +4 H u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 85, - label = "Cs-SsOneDeOsSs", + label = "Cs-SsC=SC=SH", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 O2s u0 {1,S} -4 S2s u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 CS u0 {1,S} +3 CS u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( index = 86, - label = "Cs-SsOneDeSsSs", + label = "Cs-SsOneDe", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 S2s u0 {1,S} -4 S2s u0 {1,S} +3 [H,Cs,O2s,S2s] u0 {1,S} +4 [H,Cs,O2s,S2s] u0 {1,S} """, kinetics = None, ) entry( index = 87, - label = "Cs-SsTwoDe", + label = "Cs-SsOneDeCsCs", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [H,Cs,O2s,S2s] u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( index = 88, - label = "Cs-SsTwoDeH", + label = "Cs-SsCtCsCs", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 H u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 Ct u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( index = 89, - label = "Cs-SsCtCtH", + label = "Cs-SsCbCsCs", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 Ct u0 {1,S} -4 H u0 {1,S} +2 Cb u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( index = 90, - label = "Cs-SsCtCbH", + label = "Cs-SsCOCsCs", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 Cb u0 {1,S} -4 H u0 {1,S} +2 CO u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( index = 91, - label = "Cs-SsCtCOH", + label = "Cs-SsCdCsCs", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 CO u0 {1,S} -4 H u0 {1,S} +2 Cd u0 {1,S} {5,D} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 92, - label = "Cs-SsCbCbH", + label = "Cs-SsC=SCsCs", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 Cb u0 {1,S} -3 Cb u0 {1,S} -4 H u0 {1,S} +2 CS u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( index = 93, - label = "Cs-SsCbCOH", + label = "Cs-SsOneDeOsCs", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 Cb u0 {1,S} -3 CO u0 {1,S} -4 H u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 O2s u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( index = 94, - label = "Cs-SsCOCOH", + label = "Cs-SsOneDeSsCs", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 CO u0 {1,S} -3 CO u0 {1,S} -4 H u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 S2s u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( index = 95, - label = "Cs-SsCdCtH", + label = "Cs-SsOneDeOsOs", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 C u0 {2,D} +1 *1 C u0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 O2s u0 {1,S} +4 O2s u0 {1,S} """, kinetics = None, ) entry( index = 96, - label = "Cs-SsCdCbH", + label = "Cs-SsOneDeOsSs", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 C u0 {2,D} +1 *1 C u0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 O2s u0 {1,S} +4 S2s u0 {1,S} """, kinetics = None, ) entry( index = 97, - label = "Cs-SsCdCOH", + label = "Cs-SsOneDeSsSs", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 CO u0 {1,S} -4 H u0 {1,S} -5 C u0 {2,D} +1 *1 C u0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} """, kinetics = None, ) entry( index = 98, - label = "Cs-SsCtC=SH", + label = "Cs-SsOneDeOsH", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 CS u0 {1,S} -4 H u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 O2s u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( index = 99, - label = "Cs-SsCbC=SH", + label = "Cs-SsOneDeSsH", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 Cb u0 {1,S} -3 CS u0 {1,S} -4 H u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 S2s u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( index = 100, - label = "Cs-SsCOC=SH", + label = "Cs-SsOneDeCsH", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 CO u0 {1,S} -3 CS u0 {1,S} -4 H u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 Cs u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( index = 101, - label = "Cs-SsCdCdH", + label = "Cs-SsCtCsH", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} +2 Ct u0 {1,S} +3 Cs u0 {1,S} 4 H u0 {1,S} -5 C u0 {2,D} -6 C u0 {3,D} """, kinetics = None, ) entry( index = 102, - label = "Cs-SsCdC=SH", + label = "Cs-SsCbCsH", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 CS u0 {1,S} +2 Cb u0 {1,S} +3 Cs u0 {1,S} 4 H u0 {1,S} -5 C u0 {2,D} """, kinetics = None, ) entry( index = 103, - label = "Cs-SsC=SC=SH", + label = "Cs-SsCOCsH", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 CS u0 {1,S} -3 CS u0 {1,S} +2 CO u0 {1,S} +3 Cs u0 {1,S} 4 H u0 {1,S} """, kinetics = None, @@ -1295,253 +1326,223 @@ entry( index = 104, - label = "Cs-SsTwoDeCs", + label = "Cs-SsCdCsH", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 Cs u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 105, - label = "Cs-SsCtCtCs", + label = "Cs-SsC=SCsH", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} +2 CS u0 {1,S} +3 Cs u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( index = 106, - label = "Cs-SsCtCbCs", + label = "Cs-SsOneDeHH", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( index = 107, - label = "Cs-SsCtCOCs", + label = "Cs-SsCtHH", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} 2 Ct u0 {1,S} -3 CO u0 {1,S} -4 Cs u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( index = 108, - label = "Cs-SsCbCbCs", + label = "Cs-SsCbHH", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} 2 Cb u0 {1,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( index = 109, - label = "Cs-SsCbCOCs", + label = "Cs-SsCOHH", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 Cb u0 {1,S} -3 CO u0 {1,S} -4 Cs u0 {1,S} +2 CO u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( index = 110, - label = "Cs-SsCOCOCs", + label = "Cs-SsCdHH", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 CO u0 {1,S} -3 CO u0 {1,S} -4 Cs u0 {1,S} +2 Cd u0 {1,S} {5,D} +3 H u0 {1,S} +4 H u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( index = 111, - label = "Cs-SsCdCtCs", + label = "Cs-SsC=SHH", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 C u0 {2,D} +2 CS u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( index = 112, - label = "Cs-SsCdCbCs", + label = "Cs-SsCsCsH", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 C u0 {2,D} +2 Cs u0 {1,S} +3 Cs u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( index = 113, - label = "Cs-SsCdCOCs", + label = "Cs-SsOsOsH", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 CO u0 {1,S} -4 Cs u0 {1,S} -5 C u0 {2,D} +1 *1 C u0 {2,S} {3,S} {4,S} +2 O2s u0 {1,S} +3 O2s u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( index = 114, - label = "Cs-SsCtC=SCs", + label = "Cs-SsOsCsH", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 CS u0 {1,S} -4 Cs u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 O2s u0 {1,S} +3 Cs u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( index = 115, - label = "Cs-SsCbC=SCs", + label = "Cs-SsSsSsH", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 Cb u0 {1,S} -3 CS u0 {1,S} -4 Cs u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 S2s u0 {1,S} +3 S2s u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( index = 116, - label = "Cs-SsCOC=SCs", + label = "Cs-SsSsCsH", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 CO u0 {1,S} -3 CS u0 {1,S} -4 Cs u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 S2s u0 {1,S} +3 Cs u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( index = 117, - label = "Cs-SsCdCdCs", + label = "Cs-SsOsHH", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cs u0 {1,S} -5 C u0 {2,D} -6 C u0 {3,D} +1 *1 C u0 {2,S} {3,S} {4,S} +2 O2s u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( index = 118, - label = "Cs-SsCdC=SCs", + label = "Cs-SsCsHH", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 CS u0 {1,S} -4 Cs u0 {1,S} -5 C u0 {2,D} +2 Cs u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( index = 119, - label = "Cs-SsC=SC=SCs", + label = "Cs-SsSsHH", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 CS u0 {1,S} -3 CS u0 {1,S} -4 Cs u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 S2s u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( index = 120, - label = "Cs-SsTwoDeOs", - group = -""" -1 *1 C u0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 O2s u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 121, - label = "Cs-SsTwoDeSs", - group = -""" -1 *1 C u0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 S2s u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 122, - label = "Cs-SsThreeDe", + label = "Cs-SsHHH", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) @@ -1565,7 +1566,7 @@ L4: CsJ-SsCsCs L4: CsJ-SsCsH L4: CsJ-SsSsH - L4: CsJ-SsHH + L4: CsJ-SsHH L2: SJ-S2s L1: C-S2s L2: Cb-S2s @@ -1669,7 +1670,6 @@ L3: Cs-SsCsHH L3: Cs-SsSsHH L3: Cs-SsHHH - """ ) From 50f9200090025d3ad6ccf120dbd58c57861f82df Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Thu, 14 Jun 2018 14:54:36 -0400 Subject: [PATCH 123/203] rank update 1,2_Insertion_CO2 --- .../families/1,3_Insertion_CO2/groups.py | 261 +++++++++--------- .../families/1,3_Insertion_CO2/rules.py | 10 +- 2 files changed, 136 insertions(+), 135 deletions(-) diff --git a/input/kinetics/families/1,3_Insertion_CO2/groups.py b/input/kinetics/families/1,3_Insertion_CO2/groups.py index e4e298a976..fd98049a30 100644 --- a/input/kinetics/families/1,3_Insertion_CO2/groups.py +++ b/input/kinetics/families/1,3_Insertion_CO2/groups.py @@ -11,6 +11,7 @@ reverse = "1,2_Elimination_CO2" +reversible = True recipe(actions=[ ['BREAK_BOND', '*3', 1, '*4'], ['CHANGE_BOND', '*1', -1, '*2'], @@ -19,7 +20,7 @@ ]) entry( - index = 50, + index = 0, label = "CO2_CS2", group = "OR{CO2, CS2}", kinetics = None, @@ -27,22 +28,15 @@ entry( index = 1, - label = "CO2", - group = "OR{CO2_Od, CO2_Cdd}", - kinetics = None, -) - -entry( - index = 51, - label = "CS2", - group = "OR{CS2_Sd, CS2_Cdd}", + label = "RR'", + group = "OR{R_H, R_R'}", kinetics = None, ) entry( index = 2, - label = "RR'", - group = "OR{R_H, R_R'}", + label = "CO2", + group = "OR{CO2_Od, CO2_Cdd}", kinetics = None, ) @@ -52,8 +46,8 @@ group = """ 1 *2 Cdd u0 {2,D} {3,D} -2 *1 O2d u0 {1,D} -3 O2d u0 {1,D} +2 *1 O2d u0 {1,D} +3 O2d u0 {1,D} """, kinetics = None, ) @@ -64,14 +58,21 @@ group = """ 1 *1 Cdd u0 {2,D} {3,D} -2 *2 O2d u0 {1,D} -3 O2d u0 {1,D} +2 *2 O2d u0 {1,D} +3 O2d u0 {1,D} """, kinetics = None, ) entry( - index = 52, + index = 5, + label = "CS2", + group = "OR{CS2_Sd, CS2_Cdd}", + kinetics = None, +) + +entry( + index = 6, label = "CS2_Sd", group = """ @@ -83,7 +84,7 @@ ) entry( - index = 53, + index = 7, label = "CS2_Cdd", group = """ @@ -95,18 +96,18 @@ ) entry( - index = 5, + index = 8, label = "R_H", group = """ -1 *3 [H,Cs,Cd,Cb,Sis,Sid,N] u0 px c0 {2,S} +1 *3 [H,Cs,Cd,Cb,Sis,Sid,N] u0 c0 {2,S} 2 *4 H u0 p0 c0 {1,S} """, kinetics = None, ) entry( - index = 6, + index = 9, label = "H2", group = """ @@ -117,11 +118,11 @@ ) entry( - index = 7, + index = 10, label = "Cb_H", group = """ -1 *3 Cb u0 px c0 {2,B} {3,S} +1 *3 Cb u0 c0 {2,B} {3,S} 2 [Cb,Cbf] u0 {1,B} 3 *4 H u0 p0 c0 {1,S} """, @@ -129,11 +130,11 @@ ) entry( - index = 8, + index = 11, label = "Cd_H", group = """ -1 *3 Cd u0 px c0 {2,D} {3,S} {4,S} +1 *3 Cd u0 c0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} 3 *4 H u0 p0 c0 {1,S} 4 R u0 {1,S} @@ -142,11 +143,11 @@ ) entry( - index = 9, + index = 12, label = "Cd_pri", group = """ -1 *3 Cd u0 px c0 {2,D} {3,S} {4,S} +1 *3 Cd u0 c0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} 3 *4 H u0 p0 c0 {1,S} 4 H u0 {1,S} @@ -155,11 +156,11 @@ ) entry( - index = 10, + index = 13, label = "Cd_sec", group = """ -1 *3 Cd u0 px c0 {2,D} {3,S} {4,S} +1 *3 Cd u0 c0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} 3 *4 H u0 p0 c0 {1,S} 4 R!H u0 {1,S} @@ -168,11 +169,11 @@ ) entry( - index = 11, + index = 14, label = "Cd/H/NonDeC", group = """ -1 *3 Cd u0 px c0 {2,D} {3,S} {4,S} +1 *3 Cd u0 c0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} 3 *4 H u0 p0 c0 {1,S} 4 Cs u0 {1,S} @@ -181,24 +182,24 @@ ) entry( - index = 12, + index = 15, label = "Cd/H/NonDeO", group = """ -1 *3 Cd u0 px c0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 *4 H u0 p0 c0 {1,S} +1 *3 Cd u0 c0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} +3 *4 H u0 p0 c0 {1,S} 4 O2s u0 {1,S} """, kinetics = None, ) entry( - index = 13, + index = 16, label = "Cd/H/OneDe", group = """ -1 *3 Cd u0 px c0 {2,D} {3,S} {4,S} +1 *3 Cd u0 c0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} 3 *4 H u0 p0 c0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} @@ -207,11 +208,11 @@ ) entry( - index = 14, + index = 17, label = "Cs_H", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} 2 *4 H u0 p0 c0 {1,S} 3 R u0 {1,S} 4 R u0 {1,S} @@ -221,11 +222,11 @@ ) entry( - index = 15, + index = 18, label = "C_methane", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} 2 *4 H u0 p0 c0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} @@ -235,11 +236,11 @@ ) entry( - index = 16, + index = 19, label = "C_pri", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} 2 *4 H u0 p0 c0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} @@ -249,11 +250,11 @@ ) entry( - index = 17, + index = 20, label = "C_pri/NonDeC", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} 2 *4 H u0 p0 c0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} @@ -263,25 +264,25 @@ ) entry( - index = 18, + index = 21, label = "C_pri/NonDeO", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} -2 *4 H u0 p0 c0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} +2 *4 H u0 p0 c0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} 5 O2s u0 {1,S} """, kinetics = None, ) entry( - index = 54, + index = 22, label = "C_pri/NonDeS", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} 2 *4 H u0 p0 c0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} @@ -291,11 +292,11 @@ ) entry( - index = 19, + index = 23, label = "C_pri/De", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} 2 *4 H u0 p0 c0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} @@ -305,11 +306,11 @@ ) entry( - index = 20, + index = 24, label = "C_sec", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} 2 *4 H u0 p0 c0 {1,S} 3 H u0 {1,S} 4 R!H u0 {1,S} @@ -319,11 +320,11 @@ ) entry( - index = 21, + index = 25, label = "C/H2/NonDeC", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} 2 *4 H u0 p0 c0 {1,S} 3 H u0 {1,S} 4 Cs u0 {1,S} @@ -333,11 +334,11 @@ ) entry( - index = 22, + index = 26, label = "C/H2/NonDeO", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} 2 *4 H u0 p0 c0 {1,S} 3 H u0 {1,S} 4 O u0 {1,S} @@ -347,11 +348,11 @@ ) entry( - index = 23, + index = 27, label = "C/H2/CsO", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} 2 *4 H u0 p0 c0 {1,S} 3 H u0 {1,S} 4 O u0 {1,S} @@ -361,11 +362,11 @@ ) entry( - index = 24, + index = 28, label = "C/H2/O2", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} 2 *4 H u0 p0 c0 {1,S} 3 H u0 {1,S} 4 O u0 {1,S} @@ -375,11 +376,11 @@ ) entry( - index = 55, + index = 29, label = "C/H2/NonDeS", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} 2 *4 H u0 p0 c0 {1,S} 3 H u0 {1,S} 4 S u0 {1,S} @@ -389,11 +390,11 @@ ) entry( - index = 56, + index = 30, label = "C/H2/CsS", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} 2 *4 H u0 p0 c0 {1,S} 3 H u0 {1,S} 4 S u0 {1,S} @@ -403,11 +404,11 @@ ) entry( - index = 57, + index = 31, label = "C/H2/S2", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} 2 *4 H u0 p0 c0 {1,S} 3 H u0 {1,S} 4 S u0 {1,S} @@ -417,11 +418,11 @@ ) entry( - index = 25, + index = 32, label = "C/H2/OneDe", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} 2 *4 H u0 p0 c0 {1,S} 3 H u0 {1,S} 4 [Cd,Ct,CO,CS,Cb] u0 {1,S} @@ -431,11 +432,11 @@ ) entry( - index = 26, + index = 33, label = "C/H2/OneDeC", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} 2 *4 H u0 p0 c0 {1,S} 3 H u0 {1,S} 4 [Cd,Ct,CO,CS,Cb] u0 {1,S} @@ -445,11 +446,11 @@ ) entry( - index = 27, + index = 34, label = "C/H2/OneDeO", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} 2 *4 H u0 p0 c0 {1,S} 3 H u0 {1,S} 4 [Cd,Ct,CO,CS,Cb] u0 {1,S} @@ -459,11 +460,11 @@ ) entry( - index = 28, + index = 35, label = "C/H2/TwoDe", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} 2 *4 H u0 p0 c0 {1,S} 3 H u0 {1,S} 4 [Cd,Ct,CO,CS,Cb] u0 {1,S} @@ -473,11 +474,11 @@ ) entry( - index = 29, + index = 36, label = "C_ter", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} 2 *4 H u0 p0 c0 {1,S} 3 R!H u0 {1,S} 4 R!H u0 {1,S} @@ -487,11 +488,11 @@ ) entry( - index = 30, + index = 37, label = "C/H/NonDeC", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} 2 *4 H u0 p0 c0 {1,S} 3 [Cs,O,S] u0 {1,S} 4 [Cs,O,S] u0 {1,S} @@ -501,11 +502,11 @@ ) entry( - index = 31, + index = 38, label = "C/H/Cs3", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} 2 *4 H u0 p0 c0 {1,S} 3 Cs u0 {1,S} 4 Cs u0 {1,S} @@ -515,11 +516,11 @@ ) entry( - index = 32, + index = 39, label = "C/H/NDMustO", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} 2 *4 H u0 p0 c0 {1,S} 3 O u0 {1,S} 4 [Cs,O,S] u0 {1,S} @@ -529,11 +530,11 @@ ) entry( - index = 33, + index = 40, label = "C/H/OneDe", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} 2 *4 H u0 p0 c0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 [Cs,O,S] u0 {1,S} @@ -543,11 +544,11 @@ ) entry( - index = 34, + index = 41, label = "C/H/Cs2", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} 2 *4 H u0 p0 c0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 Cs u0 {1,S} @@ -557,11 +558,11 @@ ) entry( - index = 35, + index = 42, label = "C/H/ODMustO", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} 2 *4 H u0 p0 c0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 O u0 {1,S} @@ -571,11 +572,11 @@ ) entry( - index = 36, + index = 43, label = "C/H/TwoDe", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} 2 *4 H u0 p0 c0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} @@ -585,11 +586,11 @@ ) entry( - index = 37, + index = 44, label = "C/H/Cs", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} 2 *4 H u0 p0 c0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} @@ -599,11 +600,11 @@ ) entry( - index = 38, + index = 45, label = "C/H/TDMustO", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} 2 *4 H u0 p0 c0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} @@ -613,11 +614,11 @@ ) entry( - index = 39, + index = 46, label = "C/H/ThreeDe", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} 2 *4 H u0 p0 c0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} @@ -627,12 +628,12 @@ ) entry( - index = 40, + index = 47, label = "R_R'", group = """ -1 *3 [Cs,Sis,N,S] u0 px c0 {2,S} {3,S} {4,S} {5,S} -2 *4 [Cs,Cd,Cb,Sis,Sid,N,S] u0 px c0 {1,S} +1 *3 [Cs,Sis,N,S] u0 c0 {2,S} {3,S} {4,S} {5,S} +2 *4 [Cs,Cd,Cb,Sis,Sid,N,S] u0 c0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -641,12 +642,12 @@ ) entry( - index = 41, + index = 48, label = "Cs_Cs", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} -2 *4 Cs u0 px c0 {1,S} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} +2 *4 Cs u0 c0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -655,12 +656,12 @@ ) entry( - index = 42, + index = 49, label = "C_methyl_C_methyl", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} -2 *4 Cs u0 px c0 {1,S} {6,S} {7,S} {8,S} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} +2 *4 Cs u0 c0 {1,S} {6,S} {7,S} {8,S} 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -672,12 +673,12 @@ ) entry( - index = 43, + index = 50, label = "C_methyl_C_pri", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} -2 *4 Cs u0 px c0 {1,S} {6,S} {7,S} {8,S} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} +2 *4 Cs u0 c0 {1,S} {6,S} {7,S} {8,S} 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -689,12 +690,12 @@ ) entry( - index = 44, + index = 51, label = "C_methyl_C_sec", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} -2 *4 Cs u0 px c0 {1,S} {6,S} {7,S} {8,S} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} +2 *4 Cs u0 c0 {1,S} {6,S} {7,S} {8,S} 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -706,12 +707,12 @@ ) entry( - index = 45, + index = 52, label = "C_methyl_C_ter", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} -2 *4 Cs u0 px c0 {1,S} {6,S} {7,S} {8,S} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} +2 *4 Cs u0 c0 {1,S} {6,S} {7,S} {8,S} 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -723,12 +724,12 @@ ) entry( - index = 46, + index = 53, label = "Cs_Cd", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} -2 *4 Cd u0 px c0 {1,S} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} +2 *4 Cd u0 c0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -737,12 +738,12 @@ ) entry( - index = 47, + index = 54, label = "C_methyl_Cd_pri", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} -2 *4 Cd u0 px c0 {1,S} {6,S} {7,D} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} +2 *4 Cd u0 c0 {1,S} {6,S} {7,D} 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -753,12 +754,12 @@ ) entry( - index = 48, + index = 55, label = "C_methyl_Cd_sec", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} -2 *4 Cd u0 px c0 {1,S} {6,S} {7,D} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} +2 *4 Cd u0 c0 {1,S} {6,S} {7,D} 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -769,12 +770,12 @@ ) entry( - index = 49, + index = 56, label = "Cs_Cb", group = """ -1 *3 Cs u0 px c0 {2,S} {3,S} {4,S} {5,S} -2 *4 Cb u0 px c0 {1,S} +1 *3 Cs u0 c0 {2,S} {3,S} {4,S} {5,S} +2 *4 Cb u0 c0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} diff --git a/input/kinetics/families/1,3_Insertion_CO2/rules.py b/input/kinetics/families/1,3_Insertion_CO2/rules.py index 21d358c2a6..e3419b0118 100644 --- a/input/kinetics/families/1,3_Insertion_CO2/rules.py +++ b/input/kinetics/families/1,3_Insertion_CO2/rules.py @@ -37,7 +37,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", ) @@ -52,7 +52,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", ) @@ -67,7 +67,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", ) @@ -82,7 +82,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", ) @@ -97,7 +97,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte calculation for methylpropanate using BMK/CBSB7""", ) From b47ad1d0edc1354e7fc414cc970370db50ced245 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Thu, 14 Jun 2018 14:54:54 -0400 Subject: [PATCH 124/203] rank update 1,3_Insertion_ROR --- .../families/1,3_Insertion_ROR/groups.py | 411 +++++++++--------- .../families/1,3_Insertion_ROR/rules.py | 58 +-- 2 files changed, 235 insertions(+), 234 deletions(-) diff --git a/input/kinetics/families/1,3_Insertion_ROR/groups.py b/input/kinetics/families/1,3_Insertion_ROR/groups.py index b2c8afbdb9..872df55434 100644 --- a/input/kinetics/families/1,3_Insertion_ROR/groups.py +++ b/input/kinetics/families/1,3_Insertion_ROR/groups.py @@ -11,6 +11,7 @@ reverse = "1,2_Elimination_ROR" +reversible = True recipe(actions=[ ['BREAK_BOND', '*3', 1, '*4'], ['CHANGE_BOND', '*1', -1, '*2'], @@ -19,67 +20,67 @@ ]) entry( - index = 1, + index = 0, label = "doublebond", group = "OR{Cd_Cdd, Cdd_Cd, Cd_Cd, Sd_Cd, N1dc_N5ddc, N3d_Cd}", kinetics = None, ) entry( - index = 2, + index = 1, label = "R_OR", group = "OR{H_OR, R_OH}", kinetics = None, ) entry( - index = 3, + index = 2, label = "Cd_Cdd", group = """ -1 *1 Cd u0 {2,D} -2 *2 Cdd u0 {1,D} {3,D} +1 *1 Cd u0 {2,D} +2 *2 Cdd u0 {1,D} {3,D} 3 [O2d,S2d] u0 {2,D} """, kinetics = None, ) entry( - index = 4, + index = 3, label = "cco_2H", group = """ -1 *1 Cd u0 {2,D} {4,S} {5,S} -2 *2 Cdd u0 {1,D} {3,D} +1 *1 Cd u0 {2,D} {4,S} {5,S} +2 *2 Cdd u0 {1,D} {3,D} 3 [O2d,S2d] u0 {2,D} -4 H u0 {1,S} -5 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} """, kinetics = None, ) entry( - index = 5, + index = 4, label = "cco_HNd", group = """ -1 *1 Cd u0 {2,D} {4,S} {5,S} -2 *2 Cdd u0 {1,D} {3,D} +1 *1 Cd u0 {2,D} {4,S} {5,S} +2 *2 Cdd u0 {1,D} {3,D} 3 [O2d,S2d] u0 {2,D} -4 H u0 {1,S} -5 [Cs,O,S] u0 {1,S} +4 H u0 {1,S} +5 [Cs,O,S] u0 {1,S} """, kinetics = None, ) entry( - index = 6, + index = 5, label = "cco_HDe", group = """ 1 *1 Cd u0 {2,D} {4,S} {5,S} 2 *2 Cdd u0 {1,D} {3,D} -3 [O2d,S2d] u0 {2,D} +3 [O2d,S2d] u0 {2,D} 4 H u0 {1,S} 5 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, @@ -87,27 +88,27 @@ ) entry( - index = 7, + index = 6, label = "cco_Nd2", group = """ -1 *1 Cd u0 {2,D} {4,S} {5,S} -2 *2 Cdd u0 {1,D} {3,D} +1 *1 Cd u0 {2,D} {4,S} {5,S} +2 *2 Cdd u0 {1,D} {3,D} 3 [O2d,S2d] u0 {2,D} -4 [Cs,O,S] u0 {1,S} -5 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cs,O,S] u0 {1,S} """, kinetics = None, ) entry( - index = 8, + index = 7, label = "cco_NdDe", group = """ 1 *1 Cd u0 {2,D} {4,S} {5,S} 2 *2 Cdd u0 {1,D} {3,D} -3 [O2d,S2d] u0 {2,D} +3 [O2d,S2d] u0 {2,D} 4 [Cs,O,S] u0 {1,S} 5 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, @@ -115,13 +116,13 @@ ) entry( - index = 9, + index = 8, label = "cco_De2", group = """ 1 *1 Cd u0 {2,D} {4,S} {5,S} 2 *2 Cdd u0 {1,D} {3,D} -3 [O2d,S2d] u0 {2,D} +3 [O2d,S2d] u0 {2,D} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} 5 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, @@ -129,53 +130,53 @@ ) entry( - index = 10, + index = 9, label = "Cdd_Cd", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} 3 [O2d,S2d] u0 {1,D} """, kinetics = None, ) entry( - index = 11, + index = 10, label = "Cdd_Cd_2H", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} 3 [O2d,S2d] u0 {1,D} -4 H u0 {2,S} -5 H u0 {2,S} +4 H u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) entry( - index = 12, + index = 11, label = "Cdd_Cd_HNd", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} 3 [O2d,S2d] u0 {1,D} -4 H u0 {2,S} -5 [Cs,O,S] u0 {2,S} +4 H u0 {2,S} +5 [Cs,O,S] u0 {2,S} """, kinetics = None, ) entry( - index = 13, + index = 12, label = "Cdd_Cd_HDe", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} -3 [O2d,S2d] u0 {1,D} +3 [O2d,S2d] u0 {1,D} 4 H u0 {2,S} 5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, @@ -183,27 +184,27 @@ ) entry( - index = 14, + index = 13, label = "Cdd_Cd_Nd2", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} 3 [O2d,S2d] u0 {1,D} -4 [Cs,O,S] u0 {2,S} -5 [Cs,O,S] u0 {2,S} +4 [Cs,O,S] u0 {2,S} +5 [Cs,O,S] u0 {2,S} """, kinetics = None, ) entry( - index = 15, + index = 14, label = "Cdd_Cd_NdDe", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} -3 [O2d,S2d] u0 {1,D} +3 [O2d,S2d] u0 {1,D} 4 [Cs,O,S] u0 {2,S} 5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, @@ -211,13 +212,13 @@ ) entry( - index = 16, + index = 15, label = "Cdd_Cd_De2", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} -3 [O2d,S2d] u0 {1,D} +3 [O2d,S2d] u0 {1,D} 4 [Cd,Ct,Cb,CO,CS] u0 {2,S} 5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, @@ -225,7 +226,7 @@ ) entry( - index = 17, + index = 16, label = "Cd_Cd", group = """ @@ -240,7 +241,7 @@ ) entry( - index = 18, + index = 17, label = "Cd/unsub_Cd/unsub", group = """ @@ -255,7 +256,7 @@ ) entry( - index = 19, + index = 18, label = "Cd/unsub_Cd/monosub", group = """ @@ -270,7 +271,7 @@ ) entry( - index = 20, + index = 19, label = "Cd/H2_Cd/H/Nd", group = """ @@ -285,7 +286,7 @@ ) entry( - index = 21, + index = 20, label = "Cd/H2_Cd/H/De", group = """ @@ -300,7 +301,7 @@ ) entry( - index = 22, + index = 21, label = "Cd/monosub_Cd/unsub", group = """ @@ -315,7 +316,7 @@ ) entry( - index = 23, + index = 22, label = "Cd/H/Nd_Cd/H2", group = """ @@ -330,7 +331,7 @@ ) entry( - index = 24, + index = 23, label = "Cd/H/De_Cd/H2", group = """ @@ -345,7 +346,7 @@ ) entry( - index = 25, + index = 24, label = "Cd/unsub_Cd/disub", group = """ @@ -360,7 +361,7 @@ ) entry( - index = 26, + index = 25, label = "Cd/H2_Cd/Nd2", group = """ @@ -375,7 +376,7 @@ ) entry( - index = 27, + index = 26, label = "Cd/H2_Cd/Nd/De", group = """ @@ -390,7 +391,7 @@ ) entry( - index = 28, + index = 27, label = "Cd/H2_Cd/De2", group = """ @@ -405,7 +406,7 @@ ) entry( - index = 29, + index = 28, label = "Cd/disub_Cd/unsub", group = """ @@ -420,7 +421,7 @@ ) entry( - index = 30, + index = 29, label = "Cd/Nd2_Cd/H2", group = """ @@ -435,7 +436,7 @@ ) entry( - index = 31, + index = 30, label = "Cd/NdDe_Cd/H2", group = """ @@ -450,7 +451,7 @@ ) entry( - index = 32, + index = 31, label = "Cd/De2_Cd/H2", group = """ @@ -465,7 +466,7 @@ ) entry( - index = 33, + index = 32, label = "Cd/monosub_Cd/monosub", group = """ @@ -480,7 +481,7 @@ ) entry( - index = 34, + index = 33, label = "Cd/H/Nd_Cd/H/Nd", group = """ @@ -495,7 +496,7 @@ ) entry( - index = 35, + index = 34, label = "Cd/H/Nd_Cd/H/De", group = """ @@ -510,7 +511,7 @@ ) entry( - index = 36, + index = 35, label = "Cd/H/S_Cd/H/Cd", group = """ @@ -525,7 +526,7 @@ ) entry( - index = 37, + index = 36, label = "Thiophene3", group = """ @@ -541,7 +542,7 @@ ) entry( - index = 38, + index = 37, label = "Cd/H/De_Cd/H/Nd", group = """ @@ -556,7 +557,7 @@ ) entry( - index = 39, + index = 38, label = "Cd/H/Cd_Cd/H/S", group = """ @@ -571,7 +572,7 @@ ) entry( - index = 40, + index = 39, label = "Thiophene2", group = """ @@ -587,7 +588,7 @@ ) entry( - index = 41, + index = 40, label = "Cd/H/De_Cd/H/De", group = """ @@ -602,7 +603,7 @@ ) entry( - index = 42, + index = 41, label = "Cd/monosub_Cd/disub", group = """ @@ -617,7 +618,7 @@ ) entry( - index = 43, + index = 42, label = "Cd/H/Nd_Cd/Nd2", group = """ @@ -632,7 +633,7 @@ ) entry( - index = 44, + index = 43, label = "Cd/H/Nd_Cd/Nd/De", group = """ @@ -647,7 +648,7 @@ ) entry( - index = 45, + index = 44, label = "Cd/H/Nd_Cd/De2", group = """ @@ -662,7 +663,7 @@ ) entry( - index = 46, + index = 45, label = "Cd/H/De_Cd/Nd2", group = """ @@ -677,7 +678,7 @@ ) entry( - index = 47, + index = 46, label = "Cd/H/De_Cd/Nd/De", group = """ @@ -692,7 +693,7 @@ ) entry( - index = 48, + index = 47, label = "Cd/H/De_Cd/De2", group = """ @@ -707,7 +708,7 @@ ) entry( - index = 49, + index = 48, label = "Cd/disub_Cd/monosub", group = """ @@ -722,7 +723,7 @@ ) entry( - index = 50, + index = 49, label = "Cd/Nd2_Cd/H/Nd", group = """ @@ -737,7 +738,7 @@ ) entry( - index = 51, + index = 50, label = "Cd/Nd2_Cd/H/De", group = """ @@ -752,7 +753,7 @@ ) entry( - index = 52, + index = 51, label = "Cd/De2_Cd/H/Nd", group = """ @@ -767,7 +768,7 @@ ) entry( - index = 53, + index = 52, label = "Cd/De2_Cd/H/De", group = """ @@ -782,7 +783,7 @@ ) entry( - index = 54, + index = 53, label = "Cd/Nd/De_Cd/H/Nd", group = """ @@ -797,7 +798,7 @@ ) entry( - index = 55, + index = 54, label = "Cd/Nd/De_Cd/H/De", group = """ @@ -812,7 +813,7 @@ ) entry( - index = 56, + index = 55, label = "Cd/disub_Cd/disub", group = """ @@ -827,7 +828,7 @@ ) entry( - index = 57, + index = 56, label = "Cd/Nd2_Cd/Nd2", group = """ @@ -842,7 +843,7 @@ ) entry( - index = 58, + index = 57, label = "Cd/Nd2_Cd/Nd/De", group = """ @@ -857,7 +858,7 @@ ) entry( - index = 59, + index = 58, label = "Cd/Nd2_Cd/De2", group = """ @@ -872,7 +873,7 @@ ) entry( - index = 60, + index = 59, label = "Cd/Nd/De_Cd/Nd2", group = """ @@ -887,7 +888,7 @@ ) entry( - index = 61, + index = 60, label = "Cd/Nd/De_Cd/Nd/De", group = """ @@ -902,7 +903,7 @@ ) entry( - index = 62, + index = 61, label = "Cd/Nd/De_Cd/De2", group = """ @@ -917,7 +918,7 @@ ) entry( - index = 63, + index = 62, label = "Cd/De2_Cd/Nd2", group = """ @@ -932,7 +933,7 @@ ) entry( - index = 64, + index = 63, label = "Cd/De2_Cd/Nd/De", group = """ @@ -947,7 +948,7 @@ ) entry( - index = 65, + index = 64, label = "Cd/De2_Cd/De2", group = """ @@ -962,14 +963,14 @@ ) entry( - index = 66, + index = 65, label = "Sd_Cd", group = "OR{Sd_Cds, Sd_Cdd}", kinetics = None, ) entry( - index = 67, + index = 66, label = "Sd_Cdd", group = """ @@ -981,7 +982,7 @@ ) entry( - index = 81, + index = 67, label = "Sd_Cdd/Cd", group = """ @@ -993,19 +994,19 @@ ) entry( - index = 82, + index = 68, label = "Sd_Cdd/O2d", group = """ 1 *1 S2d u0 {2,D} 2 *2 Cdd u0 {1,D} {3,D} -3 O2d u0 {2,D} +3 O2d u0 {2,D} """, kinetics = None, ) entry( - index = 68, + index = 69, label = "Sd_Cds", group = """ @@ -1018,7 +1019,7 @@ ) entry( - index = 69, + index = 70, label = "Sd_Cd/unsub", group = """ @@ -1031,7 +1032,7 @@ ) entry( - index = 70, + index = 71, label = "Sd_Cd/monosub", group = """ @@ -1044,7 +1045,7 @@ ) entry( - index = 71, + index = 72, label = "Sd_Cd/H/Nd", group = """ @@ -1057,7 +1058,7 @@ ) entry( - index = 72, + index = 73, label = "Sd_Cd/H/De", group = """ @@ -1070,7 +1071,7 @@ ) entry( - index = 72, + index = 74, label = "Sd_Cd/H/Cd", group = """ @@ -1083,7 +1084,7 @@ ) entry( - index = 73, + index = 75, label = "Sd_Cd/H/Cb", group = """ @@ -1096,7 +1097,7 @@ ) entry( - index = 74, + index = 76, label = "Sd_Cd/disub", group = """ @@ -1109,7 +1110,7 @@ ) entry( - index = 75, + index = 77, label = "Sd_Cd/Nd2", group = """ @@ -1122,7 +1123,7 @@ ) entry( - index = 76, + index = 78, label = "Sd_Cd/CsCs", group = """ @@ -1135,7 +1136,7 @@ ) entry( - index = 77, + index = 79, label = "Sd_Cd/CsOs", group = """ @@ -1148,7 +1149,7 @@ ) entry( - index = 78, + index = 80, label = "Sd_Cd/Nd/De", group = """ @@ -1161,7 +1162,7 @@ ) entry( - index = 77, + index = 81, label = "Sd_Cd/De2", group = """ @@ -1174,7 +1175,7 @@ ) entry( - index = 97, + index = 82, label = "N1dc_N5ddc", group = """ @@ -1186,201 +1187,201 @@ ) entry( - index = 98, + index = 83, label = "N3d_Cd", group = """ 1 *1 N3d u0 {2,D} 2 *2 Cdd u0 {1,D} {3,D} -3 O2d u0 {2,D} +3 O2d u0 {2,D} """, kinetics = None, ) entry( - index = 78, + index = 84, label = "H_OR", group = """ 1 *3 H u0 {2,S} -2 *4 O2s u0 {1,S} {3,S} +2 *4 O2s u0 {1,S} {3,S} 3 [H,Cs,Cd,Sis,Sid,N] u0 {2,S} """, kinetics = None, ) entry( - index = 79, + index = 85, label = "H_OH", group = """ -1 *3 H u0 {2,S} +1 *3 H u0 {2,S} 2 *4 O2s u0 {1,S} {3,S} -3 H u0 {2,S} +3 H u0 {2,S} """, kinetics = None, ) entry( - index = 80, + index = 86, label = "H_OCs", group = """ -1 *3 H u0 {2,S} +1 *3 H u0 {2,S} 2 *4 O2s u0 {1,S} {3,S} -3 Cs u0 {2,S} +3 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 81, + index = 87, label = "H_OCmethyl", group = """ -1 *3 H u0 {2,S} +1 *3 H u0 {2,S} 2 *4 O2s u0 {1,S} {3,S} -3 Cs u0 {2,S} {4,S} {5,S} {6,S} -4 H u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +3 Cs u0 {2,S} {4,S} {5,S} {6,S} +4 H u0 {3,S} +5 H u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) entry( - index = 82, + index = 88, label = "H_OCpri", group = """ -1 *3 H u0 {2,S} +1 *3 H u0 {2,S} 2 *4 O2s u0 {1,S} {3,S} -3 Cs u0 {2,S} {4,S} {5,S} {6,S} -4 H u0 {3,S} -5 H u0 {3,S} -6 C u0 {3,S} +3 Cs u0 {2,S} {4,S} {5,S} {6,S} +4 H u0 {3,S} +5 H u0 {3,S} +6 C u0 {3,S} """, kinetics = None, ) entry( - index = 83, + index = 89, label = "H_OCsec", group = """ -1 *3 H u0 {2,S} +1 *3 H u0 {2,S} 2 *4 O2s u0 {1,S} {3,S} -3 Cs u0 {2,S} {4,S} {5,S} {6,S} -4 H u0 {3,S} -5 C u0 {3,S} -6 C u0 {3,S} +3 Cs u0 {2,S} {4,S} {5,S} {6,S} +4 H u0 {3,S} +5 C u0 {3,S} +6 C u0 {3,S} """, kinetics = None, ) entry( - index = 84, + index = 90, label = "H_OCter", group = """ -1 *3 H u0 {2,S} +1 *3 H u0 {2,S} 2 *4 O2s u0 {1,S} {3,S} -3 Cs u0 {2,S} {4,S} {5,S} {6,S} -4 C u0 {3,S} -5 C u0 {3,S} -6 C u0 {3,S} +3 Cs u0 {2,S} {4,S} {5,S} {6,S} +4 C u0 {3,S} +5 C u0 {3,S} +6 C u0 {3,S} """, kinetics = None, ) entry( - index = 85, + index = 91, label = "H_OCd", group = """ -1 *3 H u0 {2,S} +1 *3 H u0 {2,S} 2 *4 O2s u0 {1,S} {3,S} -3 Cd u0 {2,S} +3 Cd u0 {2,S} """, kinetics = None, ) entry( - index = 86, + index = 92, label = "H_OCdpri", group = """ -1 *3 H u0 {2,S} +1 *3 H u0 {2,S} 2 *4 O2s u0 {1,S} {3,S} -3 Cd u0 {2,S} {4,D} {5,S} -4 Cd u0 {3,D} -5 H u0 {3,S} +3 Cd u0 {2,S} {4,D} {5,S} +4 Cd u0 {3,D} +5 H u0 {3,S} """, kinetics = None, ) entry( - index = 87, + index = 93, label = "H_OCdsec", group = """ -1 *3 H u0 {2,S} +1 *3 H u0 {2,S} 2 *4 O2s u0 {1,S} {3,S} -3 Cd u0 {2,S} {4,D} {5,S} -4 Cd u0 {3,D} -5 C u0 {3,S} +3 Cd u0 {2,S} {4,D} {5,S} +4 Cd u0 {3,D} +5 C u0 {3,S} """, kinetics = None, ) entry( - index = 88, + index = 94, label = "R_OH", group = """ 1 *3 [Cs,Cd,Sis,Sid,N] u0 {2,S} -2 *4 O2s u0 {1,S} {3,S} +2 *4 O2s u0 {1,S} {3,S} 3 H u0 {2,S} """, kinetics = None, ) entry( - index = 89, + index = 95, label = "Cd_OH", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} 3 *4 O2s u0 {1,S} {5,S} -4 R u0 {1,S} -5 H u0 {3,S} +4 R u0 {1,S} +5 H u0 {3,S} """, kinetics = None, ) entry( - index = 90, + index = 96, label = "Cd_pri_OH", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} 3 *4 O2s u0 {1,S} {5,S} -4 H u0 {1,S} -5 H u0 {3,S} +4 H u0 {1,S} +5 H u0 {3,S} """, kinetics = None, ) entry( - index = 91, + index = 97, label = "Cd_sec_OH", group = """ 1 *3 Cd u0 {2,D} {3,S} {4,S} 2 Cd u0 {1,D} -3 *4 O2s u0 {1,S} {5,S} +3 *4 O2s u0 {1,S} {5,S} 4 R!H u0 {1,S} 5 H u0 {3,S} """, @@ -1388,12 +1389,12 @@ ) entry( - index = 92, + index = 98, label = "Cs_OH", group = """ 1 *3 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *4 O2s u0 {1,S} {6,S} +2 *4 O2s u0 {1,S} {6,S} 3 [Cs,H] u0 {1,S} 4 [Cs,H] u0 {1,S} 5 [Cs,H] u0 {1,S} @@ -1403,61 +1404,61 @@ ) entry( - index = 93, + index = 99, label = "CH3OH", group = """ -1 *3 Cs u0 {2,S} {3,S} {4,S} {5,S} +1 *3 Cs u0 {2,S} {3,S} {4,S} {5,S} 2 *4 O2s u0 {1,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {1,S} -6 H u0 {2,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 94, + index = 100, label = "C_pri_OH", group = """ -1 *3 Cs u0 {2,S} {3,S} {4,S} {5,S} +1 *3 Cs u0 {2,S} {3,S} {4,S} {5,S} 2 *4 O2s u0 {1,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {1,S} -6 H u0 {2,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 Cs u0 {1,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 95, + index = 101, label = "C_sec_OH", group = """ -1 *3 Cs u0 {2,S} {3,S} {4,S} {5,S} +1 *3 Cs u0 {2,S} {3,S} {4,S} {5,S} 2 *4 O2s u0 {1,S} {6,S} -3 H u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} -6 H u0 {2,S} +3 H u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 96, + index = 102, label = "C_ter_OH", group = """ -1 *3 Cs u0 {2,S} {3,S} {4,S} {5,S} +1 *3 Cs u0 {2,S} {3,S} {4,S} {5,S} 2 *4 O2s u0 {1,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} -6 H u0 {2,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +6 H u0 {2,S} """, kinetics = None, ) diff --git a/input/kinetics/families/1,3_Insertion_ROR/rules.py b/input/kinetics/families/1,3_Insertion_ROR/rules.py index f34a91642e..d0727bce48 100644 --- a/input/kinetics/families/1,3_Insertion_ROR/rules.py +++ b/input/kinetics/families/1,3_Insertion_ROR/rules.py @@ -34,7 +34,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", ) @@ -49,7 +49,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", ) @@ -64,7 +64,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", ) @@ -79,7 +79,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", ) @@ -94,7 +94,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", ) @@ -109,7 +109,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", ) @@ -124,7 +124,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", ) @@ -139,7 +139,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", ) @@ -154,7 +154,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", ) @@ -169,7 +169,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""[87]CBS-QB3 calculations from Sumathi 2003.""", ) @@ -184,7 +184,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 calculations by CAC, F12a energy""", ) @@ -199,7 +199,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 calculations by CAC, F12a energy""", ) @@ -214,7 +214,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 1d-hr calc by CAC, F12a energy""", ) @@ -229,7 +229,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 1d-hr calc by CAC, F12a energy""", ) @@ -244,7 +244,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CBS-QB3 1d-hr calc by CAC""", ) @@ -259,7 +259,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 1d-hr calc by CAC, F12a energy""", ) @@ -274,7 +274,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, ) entry( @@ -288,7 +288,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, ) entry( @@ -302,7 +302,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, ) entry( @@ -316,13 +316,13 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""AG Vandeputte, CBS-QB3 + HO""", longDesc = - """ - Updated by AG Vandeputte, CBSQB3 + HO, +u""" +Updated by AG Vandeputte, CBSQB3 + HO, calculated for butadiene + H2O -> 2-butenol - """, +""", ) entry( @@ -351,12 +351,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""AG Vandeputte, CBS-QB3 + HO""", longDesc = - """ +u""" AG Vandeputte, calculated the rate coefficient for methanol + ethene -> propanol - """, +""", ) entry( @@ -370,7 +370,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 1d-hr calc by CAC, F12a energy""", ) @@ -385,7 +385,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 1d-hr calc by CAC, F12a energy""", ) @@ -400,7 +400,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CBS-QB3 1d-hr by CAC, F12a energy""", ) From 0f2d82ee777da38e2e939d2991797033d846a4e2 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Thu, 14 Jun 2018 14:55:11 -0400 Subject: [PATCH 125/203] rank update 1,3_Insertion_RSR --- .../families/1,3_Insertion_RSR/groups.py | 317 +++++++++--------- .../families/1,3_Insertion_RSR/rules.py | 32 +- 2 files changed, 175 insertions(+), 174 deletions(-) diff --git a/input/kinetics/families/1,3_Insertion_RSR/groups.py b/input/kinetics/families/1,3_Insertion_RSR/groups.py index 8c259b7678..fed7929aab 100644 --- a/input/kinetics/families/1,3_Insertion_RSR/groups.py +++ b/input/kinetics/families/1,3_Insertion_RSR/groups.py @@ -11,6 +11,7 @@ reverse = "1,2_Elimination_RSR" +reversible = True recipe(actions=[ ['BREAK_BOND', '*3', 1, '*4'], ['CHANGE_BOND', '*1', -1, '*2'], @@ -19,67 +20,67 @@ ]) entry( - index = 1, + index = 0, label = "doublebond", group = "OR{Cd_Cdd, Cdd_Cd, Cd_Cd, Od_Cd, Sd_Cd}", kinetics = None, ) entry( - index = 2, + index = 1, label = "R_SR", group = "OR{H_SR, R_SH}", kinetics = None, ) entry( - index = 3, + index = 2, label = "Cd_Cdd", group = """ -1 *1 Cd u0 {2,D} -2 *2 Cdd u0 {1,D} {3,D} +1 *1 Cd u0 {2,D} +2 *2 Cdd u0 {1,D} {3,D} 3 [O2d,S2d] u0 {2,D} """, kinetics = None, ) entry( - index = 4, + index = 3, label = "cco_2H", group = """ -1 *1 Cd u0 {2,D} {4,S} {5,S} -2 *2 Cdd u0 {1,D} {3,D} +1 *1 Cd u0 {2,D} {4,S} {5,S} +2 *2 Cdd u0 {1,D} {3,D} 3 [O2d,S2d] u0 {2,D} -4 H u0 {1,S} -5 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} """, kinetics = None, ) entry( - index = 5, + index = 4, label = "cco_HNd", group = """ -1 *1 Cd u0 {2,D} {4,S} {5,S} -2 *2 Cdd u0 {1,D} {3,D} +1 *1 Cd u0 {2,D} {4,S} {5,S} +2 *2 Cdd u0 {1,D} {3,D} 3 [O2d,S2d] u0 {2,D} -4 H u0 {1,S} -5 [Cs,O,S] u0 {1,S} +4 H u0 {1,S} +5 [Cs,O,S] u0 {1,S} """, kinetics = None, ) entry( - index = 6, + index = 5, label = "cco_HDe", group = """ 1 *1 Cd u0 {2,D} {4,S} {5,S} 2 *2 Cdd u0 {1,D} {3,D} -3 [O2d,S2d] u0 {2,D} +3 [O2d,S2d] u0 {2,D} 4 H u0 {1,S} 5 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, @@ -87,27 +88,27 @@ ) entry( - index = 7, + index = 6, label = "cco_Nd2", group = """ -1 *1 Cd u0 {2,D} {4,S} {5,S} -2 *2 Cdd u0 {1,D} {3,D} +1 *1 Cd u0 {2,D} {4,S} {5,S} +2 *2 Cdd u0 {1,D} {3,D} 3 [O2d,S2d] u0 {2,D} -4 [Cs,O,S] u0 {1,S} -5 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cs,O,S] u0 {1,S} """, kinetics = None, ) entry( - index = 8, + index = 7, label = "cco_NdDe", group = """ 1 *1 Cd u0 {2,D} {4,S} {5,S} 2 *2 Cdd u0 {1,D} {3,D} -3 [O2d,S2d] u0 {2,D} +3 [O2d,S2d] u0 {2,D} 4 [Cs,O,S] u0 {1,S} 5 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, @@ -115,13 +116,13 @@ ) entry( - index = 9, + index = 8, label = "cco_De2", group = """ 1 *1 Cd u0 {2,D} {4,S} {5,S} 2 *2 Cdd u0 {1,D} {3,D} -3 [O2d,S2d] u0 {2,D} +3 [O2d,S2d] u0 {2,D} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} 5 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, @@ -129,53 +130,53 @@ ) entry( - index = 10, + index = 9, label = "Cdd_Cd", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} 3 [O2d,S2d] u0 {1,D} """, kinetics = None, ) entry( - index = 11, + index = 10, label = "Cdd_Cd_2H", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} 3 [O2d,S2d] u0 {1,D} -4 H u0 {2,S} -5 H u0 {2,S} +4 H u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) entry( - index = 12, + index = 11, label = "Cdd_Cd_HNd", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} 3 [O2d,S2d] u0 {1,D} -4 H u0 {2,S} -5 [Cs,O,S] u0 {2,S} +4 H u0 {2,S} +5 [Cs,O,S] u0 {2,S} """, kinetics = None, ) entry( - index = 13, + index = 12, label = "Cdd_Cd_HDe", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} -3 [O2d,S2d] u0 {1,D} +3 [O2d,S2d] u0 {1,D} 4 H u0 {2,S} 5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, @@ -183,27 +184,27 @@ ) entry( - index = 14, + index = 13, label = "Cdd_Cd_Nd2", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} 3 [O2d,S2d] u0 {1,D} -4 [Cs,O,S] u0 {2,S} -5 [Cs,O,S] u0 {2,S} +4 [Cs,O,S] u0 {2,S} +5 [Cs,O,S] u0 {2,S} """, kinetics = None, ) entry( - index = 15, + index = 14, label = "Cdd_Cd_NdDe", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} -3 [O2d,S2d] u0 {1,D} +3 [O2d,S2d] u0 {1,D} 4 [Cs,O,S] u0 {2,S} 5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, @@ -211,13 +212,13 @@ ) entry( - index = 16, + index = 15, label = "Cdd_Cd_De2", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} -3 [O2d,S2d] u0 {1,D} +3 [O2d,S2d] u0 {1,D} 4 [Cd,Ct,Cb,CO,CS] u0 {2,S} 5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, @@ -225,7 +226,7 @@ ) entry( - index = 17, + index = 16, label = "Cd_Cd", group = """ @@ -240,7 +241,7 @@ ) entry( - index = 18, + index = 17, label = "Cd/unsub_Cd/unsub", group = """ @@ -255,7 +256,7 @@ ) entry( - index = 19, + index = 18, label = "Cd/unsub_Cd/monosub", group = """ @@ -270,7 +271,7 @@ ) entry( - index = 20, + index = 19, label = "Cd/H2_Cd/H/Nd", group = """ @@ -285,7 +286,7 @@ ) entry( - index = 21, + index = 20, label = "Cd/H2_Cd/H/De", group = """ @@ -300,7 +301,7 @@ ) entry( - index = 22, + index = 21, label = "Cd/monosub_Cd/unsub", group = """ @@ -315,7 +316,7 @@ ) entry( - index = 23, + index = 22, label = "Cd/H/Nd_Cd/H2", group = """ @@ -330,7 +331,7 @@ ) entry( - index = 24, + index = 23, label = "Cd/H/De_Cd/H2", group = """ @@ -345,7 +346,7 @@ ) entry( - index = 25, + index = 24, label = "Cd/unsub_Cd/disub", group = """ @@ -360,7 +361,7 @@ ) entry( - index = 26, + index = 25, label = "Cd/H2_Cd/Nd2", group = """ @@ -375,7 +376,7 @@ ) entry( - index = 27, + index = 26, label = "Cd/H2_Cd/Cs2", group = """ @@ -390,7 +391,7 @@ ) entry( - index = 28, + index = 27, label = "Cd/H2_Cd/Nd/De", group = """ @@ -405,7 +406,7 @@ ) entry( - index = 29, + index = 28, label = "Cd/H2_Cd/De2", group = """ @@ -420,7 +421,7 @@ ) entry( - index = 30, + index = 29, label = "Cd/disub_Cd/unsub", group = """ @@ -435,7 +436,7 @@ ) entry( - index = 31, + index = 30, label = "Cd/Nd2_Cd/H2", group = """ @@ -450,7 +451,7 @@ ) entry( - index = 32, + index = 31, label = "Cd/NdDe_Cd/H2", group = """ @@ -465,7 +466,7 @@ ) entry( - index = 33, + index = 32, label = "Cd/De2_Cd/H2", group = """ @@ -480,7 +481,7 @@ ) entry( - index = 34, + index = 33, label = "Cd/monosub_Cd/monosub", group = """ @@ -495,7 +496,7 @@ ) entry( - index = 35, + index = 34, label = "Cd/H/Nd_Cd/H/Nd", group = """ @@ -510,7 +511,7 @@ ) entry( - index = 36, + index = 35, label = "Cd/H/Nd_Cd/H/Os", group = """ @@ -525,7 +526,7 @@ ) entry( - index = 37, + index = 36, label = "Cd/H/Nd_Cd/H/De", group = """ @@ -540,7 +541,7 @@ ) entry( - index = 38, + index = 37, label = "Cd/H/De_Cd/H/Nd", group = """ @@ -555,7 +556,7 @@ ) entry( - index = 39, + index = 38, label = "Cd/H/De_Cd/H/De", group = """ @@ -570,7 +571,7 @@ ) entry( - index = 40, + index = 39, label = "Cd/monosub_Cd/disub", group = """ @@ -585,7 +586,7 @@ ) entry( - index = 41, + index = 40, label = "Cd/H/Nd_Cd/Nd2", group = """ @@ -600,7 +601,7 @@ ) entry( - index = 42, + index = 41, label = "Cd/H/Nd_Cd/Nd/De", group = """ @@ -615,7 +616,7 @@ ) entry( - index = 43, + index = 42, label = "Cd/H/Nd_Cd/De2", group = """ @@ -630,7 +631,7 @@ ) entry( - index = 44, + index = 43, label = "Cd/H/De_Cd/Nd2", group = """ @@ -645,7 +646,7 @@ ) entry( - index = 45, + index = 44, label = "Cd/H/De_Cd/Nd/De", group = """ @@ -660,7 +661,7 @@ ) entry( - index = 46, + index = 45, label = "Cd/H/De_Cd/De2", group = """ @@ -675,7 +676,7 @@ ) entry( - index = 47, + index = 46, label = "Cd/disub_Cd/monosub", group = """ @@ -690,7 +691,7 @@ ) entry( - index = 48, + index = 47, label = "Cd/Nd2_Cd/H/Nd", group = """ @@ -705,7 +706,7 @@ ) entry( - index = 49, + index = 48, label = "Cd/Nd2_Cd/H/De", group = """ @@ -720,7 +721,7 @@ ) entry( - index = 50, + index = 49, label = "Cd/De2_Cd/H/Nd", group = """ @@ -735,7 +736,7 @@ ) entry( - index = 51, + index = 50, label = "Cd/De2_Cd/H/De", group = """ @@ -750,7 +751,7 @@ ) entry( - index = 52, + index = 51, label = "Cd/Nd/De_Cd/H/Nd", group = """ @@ -765,7 +766,7 @@ ) entry( - index = 53, + index = 52, label = "Cd/Nd/De_Cd/H/De", group = """ @@ -780,7 +781,7 @@ ) entry( - index = 54, + index = 53, label = "Cd/disub_Cd/disub", group = """ @@ -795,7 +796,7 @@ ) entry( - index = 55, + index = 54, label = "Cd/Nd2_Cd/Nd2", group = """ @@ -810,7 +811,7 @@ ) entry( - index = 56, + index = 55, label = "Cd/Nd2_Cd/Nd/De", group = """ @@ -825,7 +826,7 @@ ) entry( - index = 57, + index = 56, label = "Cd/Nd2_Cd/De2", group = """ @@ -840,7 +841,7 @@ ) entry( - index = 58, + index = 57, label = "Cd/Nd/De_Cd/Nd2", group = """ @@ -855,7 +856,7 @@ ) entry( - index = 59, + index = 58, label = "Cd/Nd/De_Cd/Nd/De", group = """ @@ -870,7 +871,7 @@ ) entry( - index = 60, + index = 59, label = "Cd/Nd/De_Cd/De2", group = """ @@ -885,7 +886,7 @@ ) entry( - index = 61, + index = 60, label = "Cd/De2_Cd/Nd2", group = """ @@ -900,7 +901,7 @@ ) entry( - index = 62, + index = 61, label = "Cd/De2_Cd/Nd/De", group = """ @@ -915,7 +916,7 @@ ) entry( - index = 63, + index = 62, label = "Cd/De2_Cd/De2", group = """ @@ -930,18 +931,18 @@ ) entry( - index = 64, + index = 63, label = "Od_Cd", group = "OR{Od_Cds, Od_Cdd}", kinetics = None, ) entry( - index = 65, + index = 64, label = "Od_Cdd", group = """ -1 *1 O2d u0 {2,D} +1 *1 O2d u0 {2,D} 2 *2 Cdd u0 {1,D} {3,D} 3 R!H u0 {2,D} """, @@ -949,37 +950,37 @@ ) entry( - index = 66, + index = 65, label = "Od_Cds", group = """ 1 *1 O2d u0 {2,D} -2 *2 CO u0 {1,D} {3,S} {4,S} -3 R u0 {2,S} -4 R u0 {2,S} +2 *2 CO u0 {1,D} {3,S} {4,S} +3 R u0 {2,S} +4 R u0 {2,S} """, kinetics = None, ) entry( - index = 67, + index = 66, label = "Od_Cd/unsub", group = """ 1 *1 O2d u0 {2,D} -2 *2 CO u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 H u0 {2,S} +2 *2 CO u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 H u0 {2,S} """, kinetics = None, ) entry( - index = 68, + index = 67, label = "Od_Cd/monosub", group = """ -1 *1 O2d u0 {2,D} +1 *1 O2d u0 {2,D} 2 *2 CO u0 {1,D} {3,S} {4,S} 3 H u0 {2,S} 4 R!H u0 {2,S} @@ -988,11 +989,11 @@ ) entry( - index = 69, + index = 68, label = "Od_Cd/H/Nd", group = """ -1 *1 O2d u0 {2,D} +1 *1 O2d u0 {2,D} 2 *2 CO u0 {1,D} {3,S} {4,S} 3 H u0 {2,S} 4 [Cs,O,S] u0 {2,S} @@ -1001,24 +1002,24 @@ ) entry( - index = 70, + index = 69, label = "Od_Cd/H/Os", group = """ 1 *1 O2d u0 {2,D} -2 *2 CO u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 O u0 {2,S} +2 *2 CO u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 O u0 {2,S} """, kinetics = None, ) entry( - index = 71, + index = 70, label = "Od_Cd/H/De", group = """ -1 *1 O2d u0 {2,D} +1 *1 O2d u0 {2,D} 2 *2 CO u0 {1,D} {3,S} {4,S} 3 H u0 {2,S} 4 [Cd,Ct,Cb,CO,CS] u0 {2,S} @@ -1032,9 +1033,9 @@ group = """ 1 *1 O2d u0 {2,D} -2 *2 CO u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 Cd u0 {2,S} +2 *2 CO u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 Cd u0 {2,S} """, kinetics = None, ) @@ -1045,9 +1046,9 @@ group = """ 1 *1 O2d u0 {2,D} -2 *2 CO u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 Cb u0 {2,S} +2 *2 CO u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 Cb u0 {2,S} """, kinetics = None, ) @@ -1057,7 +1058,7 @@ label = "Od_Cd/disub", group = """ -1 *1 O2d u0 {2,D} +1 *1 O2d u0 {2,D} 2 *2 CO u0 {1,D} {3,S} {4,S} 3 R!H u0 {2,S} 4 R!H u0 {2,S} @@ -1070,7 +1071,7 @@ label = "Od_Cd/Nd2", group = """ -1 *1 O2d u0 {2,D} +1 *1 O2d u0 {2,D} 2 *2 CO u0 {1,D} {3,S} {4,S} 3 [Cs,O,S] u0 {2,S} 4 [Cs,O,S] u0 {2,S} @@ -1084,9 +1085,9 @@ group = """ 1 *1 O2d u0 {2,D} -2 *2 CO u0 {1,D} {3,S} {4,S} -3 Cs u0 {2,S} -4 Cs u0 {2,S} +2 *2 CO u0 {1,D} {3,S} {4,S} +3 Cs u0 {2,S} +4 Cs u0 {2,S} """, kinetics = None, ) @@ -1097,19 +1098,19 @@ group = """ 1 *1 O2d u0 {2,D} -2 *2 CO u0 {1,D} {3,S} {4,S} -3 Cs u0 {2,S} -4 O u0 {2,S} +2 *2 CO u0 {1,D} {3,S} {4,S} +3 Cs u0 {2,S} +4 O u0 {2,S} """, kinetics = None, ) entry( - index = 75, + index = 77, label = "Od_Cd/Nd/De", group = """ -1 *1 O2d u0 {2,D} +1 *1 O2d u0 {2,D} 2 *2 CO u0 {1,D} {3,S} {4,S} 3 [Cs,O,S] u0 {2,S} 4 [Cd,Ct,Cb,CO,CS] u0 {2,S} @@ -1118,11 +1119,11 @@ ) entry( - index = 76, + index = 78, label = "Od_Cd/De2", group = """ -1 *1 O2d u0 {2,D} +1 *1 O2d u0 {2,D} 2 *2 CO u0 {1,D} {3,S} {4,S} 3 [Cd,Ct,Cb,CO,CS] u0 {2,S} 4 [Cd,Ct,Cb,CO,CS] u0 {2,S} @@ -1131,14 +1132,14 @@ ) entry( - index = 77, + index = 79, label = "Sd_Cd", group = "OR{Sd_Cds, Sd_Cdd}", kinetics = None, ) entry( - index = 78, + index = 80, label = "Sd_Cdd", group = """ @@ -1150,7 +1151,7 @@ ) entry( - index = 79, + index = 81, label = "Sd_Cds", group = """ @@ -1163,7 +1164,7 @@ ) entry( - index = 80, + index = 82, label = "Sd_Cd/unsub", group = """ @@ -1176,7 +1177,7 @@ ) entry( - index = 81, + index = 83, label = "Sd_Cd/monosub", group = """ @@ -1189,7 +1190,7 @@ ) entry( - index = 82, + index = 84, label = "Sd_Cd/H/Nd", group = """ @@ -1202,7 +1203,7 @@ ) entry( - index = 83, + index = 85, label = "Sd_Cd/H/De", group = """ @@ -1215,7 +1216,7 @@ ) entry( - index = 84, + index = 86, label = "Sd_Cd/disub", group = """ @@ -1228,7 +1229,7 @@ ) entry( - index = 85, + index = 87, label = "Sd_Cd/Nd2", group = """ @@ -1241,7 +1242,7 @@ ) entry( - index = 86, + index = 88, label = "Sd_Cd/Nd/De", group = """ @@ -1254,7 +1255,7 @@ ) entry( - index = 87, + index = 89, label = "Sd_Cd/De2", group = """ @@ -1267,7 +1268,7 @@ ) entry( - index = 88, + index = 90, label = "H_SR", group = """ @@ -1279,7 +1280,7 @@ ) entry( - index = 89, + index = 91, label = "H_SH", group = """ @@ -1291,7 +1292,7 @@ ) entry( - index = 90, + index = 92, label = "H_SCs", group = """ @@ -1303,7 +1304,7 @@ ) entry( - index = 91, + index = 93, label = "H_SCs(HHH)", group = """ @@ -1318,7 +1319,7 @@ ) entry( - index = 92, + index = 94, label = "H_SCs(CsHH)", group = """ @@ -1333,7 +1334,7 @@ ) entry( - index = 93, + index = 95, label = "H_SCs(CsCsH)", group = """ @@ -1348,7 +1349,7 @@ ) entry( - index = 94, + index = 96, label = "H_SCs(CsCsCs)", group = """ @@ -1363,7 +1364,7 @@ ) entry( - index = 95, + index = 97, label = "H_SCd", group = """ @@ -1375,7 +1376,7 @@ ) entry( - index = 96, + index = 98, label = "R_SH", group = """ @@ -1387,7 +1388,7 @@ ) entry( - index = 97, + index = 99, label = "Cs_SH", group = """ @@ -1399,7 +1400,7 @@ ) entry( - index = 98, + index = 100, label = "Cd_SH", group = """ diff --git a/input/kinetics/families/1,3_Insertion_RSR/rules.py b/input/kinetics/families/1,3_Insertion_RSR/rules.py index c9c0541cef..3ca0a075f4 100644 --- a/input/kinetics/families/1,3_Insertion_RSR/rules.py +++ b/input/kinetics/families/1,3_Insertion_RSR/rules.py @@ -32,7 +32,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 calculations from CAC, energy from F12a""", ) @@ -47,7 +47,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 calculations from CAC, energy from F12a""", ) @@ -62,7 +62,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CBS-QB3 by CAC""", ) @@ -77,7 +77,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 by AGV""", ) @@ -92,7 +92,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 by AGV""", ) @@ -107,7 +107,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 by AGV""", ) @@ -122,7 +122,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 by AGV""", ) @@ -137,7 +137,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 by AGV""", ) @@ -152,7 +152,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 by AGV""", ) @@ -167,7 +167,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 by AGV""", ) @@ -182,7 +182,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 by AGV""", ) @@ -197,7 +197,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CBS-QB3 by CAC, 1dhr""", ) @@ -212,7 +212,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 by CAC with 1d-hr, F12a energies""", ) @@ -227,7 +227,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 by CAC with 1d-hr, F12a energies""", ) @@ -242,7 +242,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 by CAC with 1d-hr, F12a energies""", ) @@ -257,7 +257,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 1d-hr by CAC, F12a energy""", ) From 89483283500a2c10067eb0f10235683c350bd499 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Thu, 14 Jun 2018 14:55:30 -0400 Subject: [PATCH 126/203] rank update 1,4_Cyclic_birad_scission --- .../1,4_Cyclic_birad_scission/groups.py | 43 ++++++++--------- .../1,4_Cyclic_birad_scission/rules.py | 2 +- .../training/dictionary.txt | 46 +++++++++---------- .../training/reactions.py | 10 ++-- 4 files changed, 50 insertions(+), 51 deletions(-) diff --git a/input/kinetics/families/1,4_Cyclic_birad_scission/groups.py b/input/kinetics/families/1,4_Cyclic_birad_scission/groups.py index cf010fb597..1360932ff8 100644 --- a/input/kinetics/families/1,4_Cyclic_birad_scission/groups.py +++ b/input/kinetics/families/1,4_Cyclic_birad_scission/groups.py @@ -11,6 +11,7 @@ reverse = "none" +reversible = True recipe(actions=[ ['BREAK_BOND', '*2', 1, '*3'], ['LOSE_RADICAL', '*1', '1'], @@ -20,68 +21,68 @@ ]) entry( - index = 1, + index = 0, label = "RJJ", group = "OR{R5JJ, R6JJ, R7JJ}", kinetics = None, ) entry( - index = 2, + index = 1, label = "R5JJ", group = """ -1 *1 R!H u1 px c0 {2,[S,D]} {5,S} +1 *1 R!H u1 c0 {2,[S,D]} {5,S} 2 *2 R!H u0 {1,[S,D]} {3,S} 3 *3 R!H u0 {2,S} {4,[S,D]} -4 *4 R!H u1 px c0 {3,[S,D]} {5,S} +4 *4 R!H u1 c0 {3,[S,D]} {5,S} 5 R!H u0 {1,S} {4,S} """, kinetics = None, ) entry( - index = 3, - label = "R6JJ", + index = 2, + label = "R5JJ_Cd", group = """ -1 *1 R!H u1 px c0 {2,[S,D]} {5,S} +1 *1 R!H u1 c0 {2,[S,D]} {5,S} 2 *2 R!H u0 {1,[S,D]} {3,S} 3 *3 R!H u0 {2,S} {4,[S,D]} -4 *4 R!H u1 px c0 {3,[S,D]} {6,S} -5 R!H u0 {1,S} {6,S} -6 R!H u0 {4,S} {5,S} +4 *4 R!H u1 c0 {3,[S,D]} {5,S} +5 R!H u0 {1,S} {4,S} {6,S} +6 Cd u0 {5,S} """, kinetics = None, ) entry( - index = 4, - label = "R7JJ", + index = 3, + label = "R6JJ", group = """ -1 *1 R!H u1 px c0 {2,[S,D]} {5,S} +1 *1 R!H u1 c0 {2,[S,D]} {5,S} 2 *2 R!H u0 {1,[S,D]} {3,S} 3 *3 R!H u0 {2,S} {4,[S,D]} -4 *4 R!H u1 px c0 {3,[S,D]} {7,S} +4 *4 R!H u1 c0 {3,[S,D]} {6,S} 5 R!H u0 {1,S} {6,S} -6 R!H u0 {5,S} {7,S} -7 R!H u0 {4,S} {6,S} +6 R!H u0 {4,S} {5,S} """, kinetics = None, ) entry( - index = 5, - label = "R5JJ_Cd", + index = 4, + label = "R7JJ", group = """ 1 *1 R!H u1 c0 {2,[S,D]} {5,S} 2 *2 R!H u0 {1,[S,D]} {3,S} 3 *3 R!H u0 {2,S} {4,[S,D]} -4 *4 R!H u1 c0 {3,[S,D]} {5,S} -5 R!H u0 {1,S} {4,S} {6,S} -6 Cd u0 {5,S} +4 *4 R!H u1 c0 {3,[S,D]} {7,S} +5 R!H u0 {1,S} {6,S} +6 R!H u0 {5,S} {7,S} +7 R!H u0 {4,S} {6,S} """, kinetics = None, ) diff --git a/input/kinetics/families/1,4_Cyclic_birad_scission/rules.py b/input/kinetics/families/1,4_Cyclic_birad_scission/rules.py index 6ed2695a76..27a386b7b4 100644 --- a/input/kinetics/families/1,4_Cyclic_birad_scission/rules.py +++ b/input/kinetics/families/1,4_Cyclic_birad_scission/rules.py @@ -17,7 +17,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""AG Vandeputte estimate (should be fast)""", ) diff --git a/input/kinetics/families/1,4_Cyclic_birad_scission/training/dictionary.txt b/input/kinetics/families/1,4_Cyclic_birad_scission/training/dictionary.txt index e12159ded2..618be299ce 100644 --- a/input/kinetics/families/1,4_Cyclic_birad_scission/training/dictionary.txt +++ b/input/kinetics/families/1,4_Cyclic_birad_scission/training/dictionary.txt @@ -1,3 +1,26 @@ +C10H10-4 +multiplicity 3 +1 *2 C u0 p0 c0 {3,S} {4,S} {6,S} {11,S} +2 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {7,S} +4 *3 C u0 p0 c0 {1,S} {5,S} {10,D} +5 *4 C u1 p0 c0 {2,S} {4,S} {14,S} +6 C u0 p0 c0 {1,S} {8,D} {15,S} +7 C u0 p0 c0 {3,S} {9,D} {18,S} +8 C u0 p0 c0 {6,D} {9,S} {16,S} +9 C u0 p0 c0 {7,D} {8,S} {17,S} +10 C u0 p0 c0 {4,D} {19,S} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {10,S} + C10H10 1 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} 2 *1 C u0 p0 c0 {1,S} {4,S} {8,D} @@ -65,26 +88,3 @@ C10H10-3 19 H u0 p0 c0 {9,S} 20 H u0 p0 c0 {9,S} -C10H10-4 -multiplicity 3 -1 *2 C u0 p0 c0 {3,S} {4,S} {6,S} {11,S} -2 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} -3 *1 C u1 p0 c0 {1,S} {2,S} {7,S} -4 *3 C u0 p0 c0 {1,S} {5,S} {10,D} -5 *4 C u1 p0 c0 {2,S} {4,S} {14,S} -6 C u0 p0 c0 {1,S} {8,D} {15,S} -7 C u0 p0 c0 {3,S} {9,D} {18,S} -8 C u0 p0 c0 {6,D} {9,S} {16,S} -9 C u0 p0 c0 {7,D} {8,S} {17,S} -10 C u0 p0 c0 {4,D} {19,S} {20,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {10,S} -20 H u0 p0 c0 {10,S} - diff --git a/input/kinetics/families/1,4_Cyclic_birad_scission/training/reactions.py b/input/kinetics/families/1,4_Cyclic_birad_scission/training/reactions.py index f79dd7be23..eaf7205aae 100644 --- a/input/kinetics/families/1,4_Cyclic_birad_scission/training/reactions.py +++ b/input/kinetics/families/1,4_Cyclic_birad_scission/training/reactions.py @@ -7,14 +7,12 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ - - entry( - index = 1, + index = 0, label = "C10H10 <=> C10H10-2", degeneracy = 1.0, kinetics = Arrhenius(A=(3.208e+11, 's^-1'), n=0.001, Ea=(25.838, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2012_Matsugi_C3H3_C7H7_highP""", longDesc = u""" @@ -23,11 +21,11 @@ ) entry( - index = 2, + index = 1, label = "C10H10-3 <=> C10H10-4", degeneracy = 1.0, kinetics = Arrhenius(A=(5.623e+09, 's^-1'), n=0.522, Ea=(43.633, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2012_Matsugi_C3H3_C7H7_highP""", longDesc = u""" From 00ca530c5021ead5f7141009e45e725e03a886ae Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Thu, 14 Jun 2018 14:55:48 -0400 Subject: [PATCH 127/203] rank update 1,4_Linear_birad_scission --- .../families/1,4_Linear_birad_scission/groups.py | 12 +++++++----- .../families/1,4_Linear_birad_scission/rules.py | 2 +- 2 files changed, 8 insertions(+), 6 deletions(-) diff --git a/input/kinetics/families/1,4_Linear_birad_scission/groups.py b/input/kinetics/families/1,4_Linear_birad_scission/groups.py index b5eeffa601..958510e44b 100644 --- a/input/kinetics/families/1,4_Linear_birad_scission/groups.py +++ b/input/kinetics/families/1,4_Linear_birad_scission/groups.py @@ -11,6 +11,7 @@ reverse = "none" +reversible = True recipe(actions=[ ['LOSE_RADICAL', '*1', '1'], ['LOSE_RADICAL', '*4', '1'], @@ -20,14 +21,14 @@ ]) entry( - index = 1, + index = 0, label = "RJJ", group = """ -1 *1 R!H u1 px c0 {2,[S,D]} -2 *2 R!H u0 px c0 {1,[S,D]} {3,S} -3 *3 R!H u0 px c0 {2,S} {4,[S,D]} -4 *4 R!H u1 px c0 {3,[S,D]} +1 *1 R!H u1 c0 {2,[S,D]} +2 *2 R!H u0 c0 {1,[S,D]} {3,S} +3 *3 R!H u0 c0 {2,S} {4,[S,D]} +4 *4 R!H u1 c0 {3,[S,D]} """, kinetics = None, ) @@ -37,3 +38,4 @@ L1: RJJ """ ) + diff --git a/input/kinetics/families/1,4_Linear_birad_scission/rules.py b/input/kinetics/families/1,4_Linear_birad_scission/rules.py index e9246755f9..c3f068fa80 100644 --- a/input/kinetics/families/1,4_Linear_birad_scission/rules.py +++ b/input/kinetics/families/1,4_Linear_birad_scission/rules.py @@ -17,7 +17,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""AG Vandeputte estimate (should be fast)""", ) From e8b8c4488cf8fc2d2267748c6ab6213c807ea7cc Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Thu, 14 Jun 2018 14:56:05 -0400 Subject: [PATCH 128/203] rank update 2+2_cycloaddition_CCO --- .../families/2+2_cycloaddition_CCO/groups.py | 147 +++++++++--------- 1 file changed, 74 insertions(+), 73 deletions(-) diff --git a/input/kinetics/families/2+2_cycloaddition_CCO/groups.py b/input/kinetics/families/2+2_cycloaddition_CCO/groups.py index 1bb1aa5654..2d2ff673a9 100644 --- a/input/kinetics/families/2+2_cycloaddition_CCO/groups.py +++ b/input/kinetics/families/2+2_cycloaddition_CCO/groups.py @@ -11,6 +11,7 @@ reverse = "Four_Ring_Cleavage_CCO" +reversible = True recipe(actions=[ ['CHANGE_BOND', '*1', -1, '*2'], ['CHANGE_BOND', '*3', -1, '*4'], @@ -19,54 +20,54 @@ ]) entry( - index = 1, + index = 0, label = "CCO", group = """ -1 *1 Cd u0 {2,D} -2 *2 Cdd u0 {1,D} {3,D} +1 *1 Cd u0 {2,D} +2 *2 Cdd u0 {1,D} {3,D} 3 [O2d,S2d] u0 {2,D} """, kinetics = None, ) entry( - index = 2, + index = 1, label = "doublebond", group = "OR{mb_CCO, mb_COC}", kinetics = None, ) entry( - index = 3, + index = 2, label = "CCO_2H", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 H u0 {1,S} -4 H u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} +4 H u0 {1,S} 5 [O2d,S2d] u0 {2,D} """, kinetics = None, ) entry( - index = 4, + index = 3, label = "CCO_HNd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 H u0 {1,S} -4 [Cs,O,S] u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} 5 [O2d,S2d] u0 {2,D} """, kinetics = None, ) entry( - index = 5, + index = 4, label = "CCO_HDe", group = """ @@ -74,27 +75,27 @@ 2 *2 Cdd u0 {1,D} {5,D} 3 H u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} -5 [O2d,S2d] u0 {2,D} +5 [O2d,S2d] u0 {2,D} """, kinetics = None, ) entry( - index = 6, + index = 5, label = "CCO_Nd2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 [Cs,O,S] u0 {1,S} -4 [Cs,O,S] u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} 5 [O2d,S2d] u0 {2,D} """, kinetics = None, ) entry( - index = 7, + index = 6, label = "CCO_NdDe", group = """ @@ -102,13 +103,13 @@ 2 *2 Cdd u0 {1,D} {5,D} 3 [Cs,O,S] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} -5 [O2d,S2d] u0 {2,D} +5 [O2d,S2d] u0 {2,D} """, kinetics = None, ) entry( - index = 8, + index = 7, label = "CCO_De2", group = """ @@ -116,53 +117,53 @@ 2 *2 Cdd u0 {1,D} {5,D} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} -5 [O2d,S2d] u0 {2,D} +5 [O2d,S2d] u0 {2,D} """, kinetics = None, ) entry( - index = 9, + index = 8, label = "mb_CCO", group = """ -1 *3 Cd u0 {2,D} -2 *4 Cdd u0 {1,D} {3,D} +1 *3 Cd u0 {2,D} +2 *4 Cdd u0 {1,D} {3,D} 3 [O2d,S2d] u0 {2,D} """, kinetics = None, ) entry( - index = 10, + index = 9, label = "mb_CCO_2H", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cdd u0 {1,D} {5,D} -3 H u0 {1,S} -4 H u0 {1,S} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} +4 H u0 {1,S} 5 [O2d,S2d] u0 {2,D} """, kinetics = None, ) entry( - index = 11, + index = 10, label = "mb_CCO_HNd", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cdd u0 {1,D} {5,D} -3 H u0 {1,S} -4 [Cs,O,S] u0 {1,S} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} 5 [O2d,S2d] u0 {2,D} """, kinetics = None, ) entry( - index = 12, + index = 11, label = "mb_CCO_HDe", group = """ @@ -170,27 +171,27 @@ 2 *4 Cdd u0 {1,D} {5,D} 3 H u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} -5 [O2d,S2d] u0 {2,D} +5 [O2d,S2d] u0 {2,D} """, kinetics = None, ) entry( - index = 13, + index = 12, label = "mb_CCO_Nd2", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cdd u0 {1,D} {5,D} -3 [Cs,O,S] u0 {1,S} -4 [Cs,O,S] u0 {1,S} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cdd u0 {1,D} {5,D} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} 5 [O2d,S2d] u0 {2,D} """, kinetics = None, ) entry( - index = 14, + index = 13, label = "mb_CCO_NdDe", group = """ @@ -198,13 +199,13 @@ 2 *4 Cdd u0 {1,D} {5,D} 3 [Cs,O,S] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} -5 [O2d,S2d] u0 {2,D} +5 [O2d,S2d] u0 {2,D} """, kinetics = None, ) entry( - index = 15, + index = 14, label = "mb_CCO_De2", group = """ @@ -212,53 +213,53 @@ 2 *4 Cdd u0 {1,D} {5,D} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} -5 [O2d,S2d] u0 {2,D} +5 [O2d,S2d] u0 {2,D} """, kinetics = None, ) entry( - index = 16, + index = 15, label = "mb_COC", group = """ -1 *3 Cdd u0 {2,D} {3,D} -2 *4 Cd u0 {1,D} +1 *3 Cdd u0 {2,D} {3,D} +2 *4 Cd u0 {1,D} 3 [O2d,S2d] u0 {1,D} """, kinetics = None, ) entry( - index = 17, + index = 16, label = "mb_COC_2H", group = """ -1 *3 Cdd u0 {2,D} {5,D} -2 *4 Cd u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 H u0 {2,S} +1 *3 Cdd u0 {2,D} {5,D} +2 *4 Cd u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 H u0 {2,S} 5 [O2d,S2d] u0 {1,D} """, kinetics = None, ) entry( - index = 18, + index = 17, label = "mb_COC_HNd", group = """ -1 *3 Cdd u0 {2,D} {5,D} -2 *4 Cd u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 [Cs,O,S] u0 {2,S} +1 *3 Cdd u0 {2,D} {5,D} +2 *4 Cd u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 [Cs,O,S] u0 {2,S} 5 [O2d,S2d] u0 {1,D} """, kinetics = None, ) entry( - index = 19, + index = 18, label = "mb_COC_HDe", group = """ @@ -266,27 +267,27 @@ 2 *4 Cd u0 {1,D} {3,S} {4,S} 3 H u0 {2,S} 4 [Cd,Ct,Cb,CO,CS] u0 {2,S} -5 [O2d,S2d] u0 {1,D} +5 [O2d,S2d] u0 {1,D} """, kinetics = None, ) entry( - index = 20, + index = 19, label = "mb_COC_Nd2", group = """ -1 *3 Cdd u0 {2,D} {5,D} -2 *4 Cd u0 {1,D} {3,S} {4,S} -3 [Cs,O,S] u0 {2,S} -4 [Cs,O,S] u0 {2,S} +1 *3 Cdd u0 {2,D} {5,D} +2 *4 Cd u0 {1,D} {3,S} {4,S} +3 [Cs,O,S] u0 {2,S} +4 [Cs,O,S] u0 {2,S} 5 [O2d,S2d] u0 {1,D} """, kinetics = None, ) entry( - index = 21, + index = 20, label = "mb_COC_NdDe", group = """ @@ -294,13 +295,13 @@ 2 *4 Cd u0 {1,D} {3,S} {4,S} 3 [Cs,O,S] u0 {2,S} 4 [Cd,Ct,Cb,CO,CS] u0 {2,S} -5 [O2d,S2d] u0 {1,D} +5 [O2d,S2d] u0 {1,D} """, kinetics = None, ) entry( - index = 22, + index = 21, label = "mb_COC_De2", group = """ @@ -308,7 +309,7 @@ 2 *4 Cd u0 {1,D} {3,S} {4,S} 3 [Cd,Ct,Cb,CO,CS] u0 {2,S} 4 [Cd,Ct,Cb,CO,CS] u0 {2,S} -5 [O2d,S2d] u0 {1,D} +5 [O2d,S2d] u0 {1,D} """, kinetics = None, ) From 5c3c2db8d615e06789e9515ed38c30c98c1c07c6 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Thu, 14 Jun 2018 14:56:19 -0400 Subject: [PATCH 129/203] rank update 2+2_cycloaddition_Cd --- .../families/2+2_cycloaddition_Cd/groups.py | 373 +++++++++--------- .../families/2+2_cycloaddition_Cd/rules.py | 2 +- 2 files changed, 188 insertions(+), 187 deletions(-) diff --git a/input/kinetics/families/2+2_cycloaddition_Cd/groups.py b/input/kinetics/families/2+2_cycloaddition_Cd/groups.py index c222f43484..8699642182 100644 --- a/input/kinetics/families/2+2_cycloaddition_Cd/groups.py +++ b/input/kinetics/families/2+2_cycloaddition_Cd/groups.py @@ -11,6 +11,7 @@ reverse = "Four_Ring_Cleavage_Cd" +reversible = True recipe(actions=[ ['CHANGE_BOND', '*1', -1, '*2'], ['CHANGE_BOND', '*3', -1, '*4'], @@ -19,21 +20,21 @@ ]) entry( - index = 1, + index = 0, label = "db", group = "OR{db_2H, db_HNd, db_HDe, db_Nd2, db_NdDe, db_De2}", kinetics = None, ) entry( - index = 2, + index = 1, label = "doublebond", group = "OR{mb_db, mb_CO, mb_OC, mb_CCO, mb_COC, mb_CS, mb_SC, mb_CCS, mb_CSC}", kinetics = None, ) entry( - index = 3, + index = 2, label = "db_2H", group = """ @@ -46,7 +47,7 @@ ) entry( - index = 4, + index = 3, label = "db_2H_2H", group = """ @@ -61,7 +62,7 @@ ) entry( - index = 5, + index = 4, label = "db_2H_monosub", group = """ @@ -76,7 +77,7 @@ ) entry( - index = 6, + index = 5, label = "db_2H_HNd", group = """ @@ -91,7 +92,7 @@ ) entry( - index = 7, + index = 6, label = "db_2H_HDe", group = """ @@ -106,7 +107,7 @@ ) entry( - index = 8, + index = 7, label = "db_2H_disub", group = """ @@ -121,7 +122,7 @@ ) entry( - index = 9, + index = 8, label = "db_2H_Nd2", group = """ @@ -136,7 +137,7 @@ ) entry( - index = 10, + index = 9, label = "db_2H_NdDe", group = """ @@ -151,7 +152,7 @@ ) entry( - index = 11, + index = 10, label = "db_2H_De2", group = """ @@ -166,7 +167,7 @@ ) entry( - index = 12, + index = 11, label = "db_HNd", group = """ @@ -180,7 +181,7 @@ ) entry( - index = 13, + index = 12, label = "db_HNd_monosub", group = """ @@ -195,7 +196,7 @@ ) entry( - index = 14, + index = 13, label = "db_HNd_HNd", group = """ @@ -210,7 +211,7 @@ ) entry( - index = 15, + index = 14, label = "db_HNd_HDe", group = """ @@ -225,7 +226,7 @@ ) entry( - index = 16, + index = 15, label = "db_HNd_disub", group = """ @@ -240,7 +241,7 @@ ) entry( - index = 17, + index = 16, label = "db_HNd_Nd2", group = """ @@ -255,7 +256,7 @@ ) entry( - index = 18, + index = 17, label = "db_HNd_NdDe", group = """ @@ -270,7 +271,7 @@ ) entry( - index = 19, + index = 18, label = "db_HNd_De2", group = """ @@ -285,14 +286,14 @@ ) entry( - index = 20, + index = 19, label = "db_HDe", group = "OR{db_HDe_HDe, db_HDe_disub}", kinetics = None, ) entry( - index = 21, + index = 20, label = "db_HDe_HDe", group = """ @@ -307,7 +308,7 @@ ) entry( - index = 22, + index = 21, label = "db_HDe_disub", group = """ @@ -322,7 +323,7 @@ ) entry( - index = 23, + index = 22, label = "db_HDe_Nd2", group = """ @@ -337,7 +338,7 @@ ) entry( - index = 24, + index = 23, label = "db_HDe_NdDe", group = """ @@ -352,7 +353,7 @@ ) entry( - index = 25, + index = 24, label = "db_HDe_De2", group = """ @@ -367,7 +368,7 @@ ) entry( - index = 26, + index = 25, label = "db_Nd2", group = """ @@ -382,7 +383,7 @@ ) entry( - index = 27, + index = 26, label = "db_Nd2_Nd2", group = """ @@ -397,7 +398,7 @@ ) entry( - index = 28, + index = 27, label = "db_Nd2_NdDe", group = """ @@ -412,7 +413,7 @@ ) entry( - index = 29, + index = 28, label = "db_Nd2_De2", group = """ @@ -427,7 +428,7 @@ ) entry( - index = 30, + index = 29, label = "db_NdDe", group = """ @@ -442,7 +443,7 @@ ) entry( - index = 31, + index = 30, label = "db_NdDe_NdDe", group = """ @@ -457,7 +458,7 @@ ) entry( - index = 32, + index = 31, label = "db_NdDe_De2", group = """ @@ -472,12 +473,12 @@ ) entry( - index = 33, + index = 32, label = "db_De2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} 5 [Cd,Ct,Cb,CO,CS] u0 {2,S} @@ -487,7 +488,7 @@ ) entry( - index = 34, + index = 33, label = "mb_db", group = """ @@ -498,7 +499,7 @@ ) entry( - index = 35, + index = 34, label = "mb_db_2H", group = """ @@ -511,7 +512,7 @@ ) entry( - index = 36, + index = 35, label = "mb_db_2H_2H", group = """ @@ -526,7 +527,7 @@ ) entry( - index = 37, + index = 36, label = "mb_db_2H_monosub", group = """ @@ -541,7 +542,7 @@ ) entry( - index = 38, + index = 37, label = "mb_db_2H_HNd", group = """ @@ -556,7 +557,7 @@ ) entry( - index = 39, + index = 38, label = "mb_db_2H_HDe", group = """ @@ -571,7 +572,7 @@ ) entry( - index = 40, + index = 39, label = "mb_db_2H_disub", group = """ @@ -586,7 +587,7 @@ ) entry( - index = 41, + index = 40, label = "mb_db_2H_Nd2", group = """ @@ -601,7 +602,7 @@ ) entry( - index = 42, + index = 41, label = "mb_db_2H_NdDe", group = """ @@ -616,7 +617,7 @@ ) entry( - index = 43, + index = 42, label = "mb_db_2H_De2", group = """ @@ -631,7 +632,7 @@ ) entry( - index = 44, + index = 43, label = "mb_db_HNd", group = """ @@ -644,7 +645,7 @@ ) entry( - index = 45, + index = 44, label = "mb_db_HNd_2H", group = """ @@ -659,7 +660,7 @@ ) entry( - index = 46, + index = 45, label = "mb_db_HNd_monosub", group = """ @@ -674,7 +675,7 @@ ) entry( - index = 47, + index = 46, label = "mb_db_HNd_HNd", group = """ @@ -689,7 +690,7 @@ ) entry( - index = 48, + index = 47, label = "mb_db_HNd_HDe", group = """ @@ -704,7 +705,7 @@ ) entry( - index = 49, + index = 48, label = "mb_db_HNd_disub", group = """ @@ -719,7 +720,7 @@ ) entry( - index = 50, + index = 49, label = "mb_db_HNd_Nd2", group = """ @@ -734,7 +735,7 @@ ) entry( - index = 51, + index = 50, label = "mb_db_HNd_NdDe", group = """ @@ -749,7 +750,7 @@ ) entry( - index = 52, + index = 51, label = "mb_db_HNd_De2", group = """ @@ -764,7 +765,7 @@ ) entry( - index = 53, + index = 52, label = "mb_db_HDe", group = """ @@ -777,7 +778,7 @@ ) entry( - index = 54, + index = 53, label = "mb_db_HDe_2H", group = """ @@ -792,7 +793,7 @@ ) entry( - index = 55, + index = 54, label = "mb_db_HDe_monosub", group = """ @@ -807,7 +808,7 @@ ) entry( - index = 56, + index = 55, label = "mb_db_HDe_HNd", group = """ @@ -822,7 +823,7 @@ ) entry( - index = 57, + index = 56, label = "mb_db_HDe_HDe", group = """ @@ -837,7 +838,7 @@ ) entry( - index = 58, + index = 57, label = "mb_db_HDe_disub", group = """ @@ -852,7 +853,7 @@ ) entry( - index = 59, + index = 58, label = "mb_db_HDe_Nd2", group = """ @@ -867,7 +868,7 @@ ) entry( - index = 60, + index = 59, label = "mb_db_HDe_NdDe", group = """ @@ -882,7 +883,7 @@ ) entry( - index = 61, + index = 60, label = "mb_db_HDe_De2", group = """ @@ -897,7 +898,7 @@ ) entry( - index = 62, + index = 61, label = "mb_db_Nd2", group = """ @@ -910,7 +911,7 @@ ) entry( - index = 63, + index = 62, label = "mb_db_Nd2_2H", group = """ @@ -925,7 +926,7 @@ ) entry( - index = 64, + index = 63, label = "mb_db_Nd2_monosub", group = """ @@ -940,7 +941,7 @@ ) entry( - index = 65, + index = 64, label = "mb_db_Nd2_HNd", group = """ @@ -955,7 +956,7 @@ ) entry( - index = 66, + index = 65, label = "mb_db_Nd2_HDe", group = """ @@ -970,7 +971,7 @@ ) entry( - index = 67, + index = 66, label = "mb_db_Nd2_disub", group = """ @@ -985,7 +986,7 @@ ) entry( - index = 68, + index = 67, label = "mb_db_Nd2_Nd2", group = """ @@ -1000,7 +1001,7 @@ ) entry( - index = 69, + index = 68, label = "mb_db_Nd2_NdDe", group = """ @@ -1015,7 +1016,7 @@ ) entry( - index = 70, + index = 69, label = "mb_db_Nd2_De2", group = """ @@ -1030,7 +1031,7 @@ ) entry( - index = 71, + index = 70, label = "mb_db_NdDe", group = """ @@ -1043,7 +1044,7 @@ ) entry( - index = 72, + index = 71, label = "mb_db_NdDe_2H", group = """ @@ -1058,7 +1059,7 @@ ) entry( - index = 73, + index = 72, label = "mb_db_NdDe_monosub", group = """ @@ -1073,7 +1074,7 @@ ) entry( - index = 74, + index = 73, label = "mb_db_NdDe_HNd", group = """ @@ -1088,7 +1089,7 @@ ) entry( - index = 75, + index = 74, label = "mb_db_NdDe_HDe", group = """ @@ -1103,7 +1104,7 @@ ) entry( - index = 76, + index = 75, label = "mb_db_NdDe_disub", group = """ @@ -1118,7 +1119,7 @@ ) entry( - index = 77, + index = 76, label = "mb_db_NdDe_Nd2", group = """ @@ -1133,7 +1134,7 @@ ) entry( - index = 78, + index = 77, label = "mb_db_NdDe_NdDe", group = """ @@ -1148,7 +1149,7 @@ ) entry( - index = 79, + index = 78, label = "mb_db_NdDe_De2", group = """ @@ -1163,7 +1164,7 @@ ) entry( - index = 80, + index = 79, label = "mb_db_De2", group = """ @@ -1176,7 +1177,7 @@ ) entry( - index = 81, + index = 80, label = "mb_db_De2_2H", group = """ @@ -1191,7 +1192,7 @@ ) entry( - index = 82, + index = 81, label = "mb_db_De2_monosub", group = """ @@ -1206,7 +1207,7 @@ ) entry( - index = 83, + index = 82, label = "mb_db_De2_HNd", group = """ @@ -1221,7 +1222,7 @@ ) entry( - index = 84, + index = 83, label = "mb_db_De2_HDe", group = """ @@ -1236,7 +1237,7 @@ ) entry( - index = 85, + index = 84, label = "mb_db_De2_disub", group = """ @@ -1251,7 +1252,7 @@ ) entry( - index = 86, + index = 85, label = "mb_db_De2_Nd2", group = """ @@ -1266,7 +1267,7 @@ ) entry( - index = 87, + index = 86, label = "mb_db_De2_NdDe", group = """ @@ -1281,7 +1282,7 @@ ) entry( - index = 88, + index = 87, label = "mb_db_De2_De2", group = """ @@ -1296,36 +1297,36 @@ ) entry( - index = 89, + index = 88, label = "mb_CO", group = """ -1 *3 CO u0 {2,D} +1 *3 CO u0 {2,D} 2 *4 O2d u0 {1,D} """, kinetics = None, ) entry( - index = 90, + index = 89, label = "mb_CO_2H", group = """ -1 *3 CO u0 {2,D} {3,S} {4,S} +1 *3 CO u0 {2,D} {3,S} {4,S} 2 *4 O2d u0 {1,D} -3 H u0 {1,S} -4 H u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 91, + index = 90, label = "mb_CO_HNd", group = """ 1 *3 CO u0 {2,D} {3,S} {4,S} -2 *4 O2d u0 {1,D} +2 *4 O2d u0 {1,D} 3 H u0 {1,S} 4 [Cs,O,S] u0 {1,S} """, @@ -1333,12 +1334,12 @@ ) entry( - index = 92, + index = 91, label = "mb_CO_HDe", group = """ 1 *3 CO u0 {2,D} {3,S} {4,S} -2 *4 O2d u0 {1,D} +2 *4 O2d u0 {1,D} 3 H u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, @@ -1346,12 +1347,12 @@ ) entry( - index = 93, + index = 92, label = "mb_CO_Nd2", group = """ 1 *3 CO u0 {2,D} {3,S} {4,S} -2 *4 O2d u0 {1,D} +2 *4 O2d u0 {1,D} 3 [Cs,O,S] u0 {1,S} 4 [Cs,O,S] u0 {1,S} """, @@ -1359,12 +1360,12 @@ ) entry( - index = 94, + index = 93, label = "mb_CO_NdDe", group = """ 1 *3 CO u0 {2,D} {3,S} {4,S} -2 *4 O2d u0 {1,D} +2 *4 O2d u0 {1,D} 3 [Cs,O,S] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, @@ -1372,12 +1373,12 @@ ) entry( - index = 95, + index = 94, label = "mb_CO_De2", group = """ 1 *3 CO u0 {2,D} {3,S} {4,S} -2 *4 O2d u0 {1,D} +2 *4 O2d u0 {1,D} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, @@ -1385,35 +1386,35 @@ ) entry( - index = 96, + index = 95, label = "mb_OC", group = """ 1 *3 O2d u0 {2,D} -2 *4 CO u0 {1,D} +2 *4 CO u0 {1,D} """, kinetics = None, ) entry( - index = 97, + index = 96, label = "mb_OC_2H", group = """ 1 *3 O2d u0 {2,D} -2 *4 CO u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 H u0 {2,S} +2 *4 CO u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 H u0 {2,S} """, kinetics = None, ) entry( - index = 98, + index = 97, label = "mb_OC_HNd", group = """ -1 *3 O2d u0 {2,D} +1 *3 O2d u0 {2,D} 2 *4 CO u0 {1,D} {3,S} {4,S} 3 H u0 {2,S} 4 [Cs,O,S] u0 {2,S} @@ -1422,11 +1423,11 @@ ) entry( - index = 99, + index = 98, label = "mb_OC_HDe", group = """ -1 *3 O2d u0 {2,D} +1 *3 O2d u0 {2,D} 2 *4 CO u0 {1,D} {3,S} {4,S} 3 H u0 {2,S} 4 [Cd,Ct,Cb,CO,CS] u0 {2,S} @@ -1435,11 +1436,11 @@ ) entry( - index = 100, + index = 99, label = "mb_OC_Nd2", group = """ -1 *3 O2d u0 {2,D} +1 *3 O2d u0 {2,D} 2 *4 CO u0 {1,D} {3,S} {4,S} 3 [Cs,O,S] u0 {2,S} 4 [Cs,O,S] u0 {2,S} @@ -1448,11 +1449,11 @@ ) entry( - index = 101, + index = 100, label = "mb_OC_NdDe", group = """ -1 *3 O2d u0 {2,D} +1 *3 O2d u0 {2,D} 2 *4 CO u0 {1,D} {3,S} {4,S} 3 [Cs,O,S] u0 {2,S} 4 [Cd,Ct,Cb,CO,CS] u0 {2,S} @@ -1461,11 +1462,11 @@ ) entry( - index = 102, + index = 101, label = "mb_OC_De2", group = """ -1 *3 O2d u0 {2,D} +1 *3 O2d u0 {2,D} 2 *4 CO u0 {1,D} {3,S} {4,S} 3 [Cd,Ct,Cb,CO,CS] u0 {2,S} 4 [Cd,Ct,Cb,CO,CS] u0 {2,S} @@ -1474,19 +1475,19 @@ ) entry( - index = 103, + index = 102, label = "mb_CCO", group = """ 1 *3 Cd u0 {2,D} 2 *4 Cdd u0 {1,D} {3,D} -3 O2d u0 {2,D} +3 O2d u0 {2,D} """, kinetics = None, ) entry( - index = 104, + index = 103, label = "mb_CCO_2H", group = """ @@ -1494,13 +1495,13 @@ 2 *4 Cdd u0 {1,D} {5,D} 3 H u0 {1,S} 4 H u0 {1,S} -5 O2d u0 {2,D} +5 O2d u0 {2,D} """, kinetics = None, ) entry( - index = 105, + index = 104, label = "mb_CCO_HNd", group = """ @@ -1508,13 +1509,13 @@ 2 *4 Cdd u0 {1,D} {5,D} 3 H u0 {1,S} 4 [Cs,O,S] u0 {1,S} -5 O2d u0 {2,D} +5 O2d u0 {2,D} """, kinetics = None, ) entry( - index = 106, + index = 105, label = "mb_CCO_HDe", group = """ @@ -1522,13 +1523,13 @@ 2 *4 Cdd u0 {1,D} {5,D} 3 H u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} -5 O2d u0 {2,D} +5 O2d u0 {2,D} """, kinetics = None, ) entry( - index = 107, + index = 106, label = "mb_CCO_Nd2", group = """ @@ -1536,13 +1537,13 @@ 2 *4 Cdd u0 {1,D} {5,D} 3 [Cs,O,S] u0 {1,S} 4 [Cs,O,S] u0 {1,S} -5 O2d u0 {2,D} +5 O2d u0 {2,D} """, kinetics = None, ) entry( - index = 108, + index = 107, label = "mb_CCO_NdDe", group = """ @@ -1550,13 +1551,13 @@ 2 *4 Cdd u0 {1,D} {5,D} 3 [Cs,O,S] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} -5 O2d u0 {2,D} +5 O2d u0 {2,D} """, kinetics = None, ) entry( - index = 109, + index = 108, label = "mb_CCO_De2", group = """ @@ -1564,25 +1565,25 @@ 2 *4 Cdd u0 {1,D} {5,D} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} -5 O2d u0 {2,D} +5 O2d u0 {2,D} """, kinetics = None, ) entry( - index = 110, + index = 109, label = "mb_COC", group = """ 1 *3 Cdd u0 {2,D} {3,D} 2 *4 Cd u0 {1,D} -3 O2d u0 {1,D} +3 O2d u0 {1,D} """, kinetics = None, ) entry( - index = 111, + index = 110, label = "mb_COC_2H", group = """ @@ -1590,13 +1591,13 @@ 2 *4 Cd u0 {1,D} {3,S} {4,S} 3 H u0 {2,S} 4 H u0 {2,S} -5 O2d u0 {1,D} +5 O2d u0 {1,D} """, kinetics = None, ) entry( - index = 112, + index = 111, label = "mb_COC_HNd", group = """ @@ -1604,13 +1605,13 @@ 2 *4 Cd u0 {1,D} {3,S} {4,S} 3 H u0 {2,S} 4 [Cs,O,S] u0 {2,S} -5 O2d u0 {1,D} +5 O2d u0 {1,D} """, kinetics = None, ) entry( - index = 113, + index = 112, label = "mb_COC_HDe", group = """ @@ -1618,13 +1619,13 @@ 2 *4 Cd u0 {1,D} {3,S} {4,S} 3 H u0 {2,S} 4 [Cd,Ct,Cb,CO,CS] u0 {2,S} -5 O2d u0 {1,D} +5 O2d u0 {1,D} """, kinetics = None, ) entry( - index = 114, + index = 113, label = "mb_COC_Nd2", group = """ @@ -1632,13 +1633,13 @@ 2 *4 Cd u0 {1,D} {3,S} {4,S} 3 [Cs,O,S] u0 {2,S} 4 [Cs,O,S] u0 {2,S} -5 O2d u0 {1,D} +5 O2d u0 {1,D} """, kinetics = None, ) entry( - index = 115, + index = 114, label = "mb_COC_NdDe", group = """ @@ -1646,13 +1647,13 @@ 2 *4 Cd u0 {1,D} {3,S} {4,S} 3 [Cs,O,S] u0 {2,S} 4 [Cd,Ct,Cb,CO,CS] u0 {2,S} -5 O2d u0 {1,D} +5 O2d u0 {1,D} """, kinetics = None, ) entry( - index = 116, + index = 115, label = "mb_COC_De2", group = """ @@ -1660,13 +1661,13 @@ 2 *4 Cd u0 {1,D} {3,S} {4,S} 3 [Cd,Ct,Cb,CO,CS] u0 {2,S} 4 [Cd,Ct,Cb,CO,CS] u0 {2,S} -5 O2d u0 {1,D} +5 O2d u0 {1,D} """, kinetics = None, ) entry( - index = 120, + index = 116, label = "mb_CS", group = """ @@ -1677,7 +1678,7 @@ ) entry( - index = 121, + index = 117, label = "mb_CS_2H", group = """ @@ -1690,7 +1691,7 @@ ) entry( - index = 122, + index = 118, label = "mb_CS_HNd", group = """ @@ -1703,7 +1704,7 @@ ) entry( - index = 123, + index = 119, label = "mb_CS_HDe", group = """ @@ -1716,7 +1717,7 @@ ) entry( - index = 124, + index = 120, label = "mb_CS_Nd2", group = """ @@ -1729,7 +1730,7 @@ ) entry( - index = 125, + index = 121, label = "mb_CS_NdDe", group = """ @@ -1742,7 +1743,7 @@ ) entry( - index = 126, + index = 122, label = "mb_CS_De2", group = """ @@ -1755,7 +1756,7 @@ ) entry( - index = 127, + index = 123, label = "mb_SC", group = """ @@ -1766,7 +1767,7 @@ ) entry( - index = 128, + index = 124, label = "mb_SC_2H", group = """ @@ -1779,7 +1780,7 @@ ) entry( - index = 129, + index = 125, label = "mb_SC_HNd", group = """ @@ -1792,7 +1793,7 @@ ) entry( - index = 130, + index = 126, label = "mb_SC_HDe", group = """ @@ -1805,7 +1806,7 @@ ) entry( - index = 131, + index = 127, label = "mb_SC_Nd2", group = """ @@ -1818,7 +1819,7 @@ ) entry( - index = 132, + index = 128, label = "mb_SC_NdDe", group = """ @@ -1831,7 +1832,7 @@ ) entry( - index = 133, + index = 129, label = "mb_SC_De2", group = """ @@ -1844,7 +1845,7 @@ ) entry( - index = 134, + index = 130, label = "mb_CCS", group = """ @@ -1856,7 +1857,7 @@ ) entry( - index = 135, + index = 131, label = "mb_CCS_2H", group = """ @@ -1870,7 +1871,7 @@ ) entry( - index = 136, + index = 132, label = "mb_CCS_HNd", group = """ @@ -1884,7 +1885,7 @@ ) entry( - index = 137, + index = 133, label = "mb_CCS_HDe", group = """ @@ -1898,7 +1899,7 @@ ) entry( - index = 138, + index = 134, label = "mb_CCS_Nd2", group = """ @@ -1912,7 +1913,7 @@ ) entry( - index = 139, + index = 135, label = "mb_CCS_NdDe", group = """ @@ -1926,7 +1927,7 @@ ) entry( - index = 140, + index = 136, label = "mb_CCS_De2", group = """ @@ -1940,7 +1941,7 @@ ) entry( - index = 141, + index = 137, label = "mb_CSC", group = """ @@ -1952,7 +1953,7 @@ ) entry( - index = 142, + index = 138, label = "mb_CSC_2H", group = """ @@ -1966,7 +1967,7 @@ ) entry( - index = 143, + index = 139, label = "mb_CSC_HNd", group = """ @@ -1980,7 +1981,7 @@ ) entry( - index = 144, + index = 140, label = "mb_CSC_HDe", group = """ @@ -1994,7 +1995,7 @@ ) entry( - index = 145, + index = 141, label = "mb_CSC_Nd2", group = """ @@ -2008,7 +2009,7 @@ ) entry( - index = 146, + index = 142, label = "mb_CSC_NdDe", group = """ @@ -2022,7 +2023,7 @@ ) entry( - index = 147, + index = 143, label = "mb_CSC_De2", group = """ @@ -2184,17 +2185,16 @@ """ ) - forbidden( label = "benzene_db", group = """ -1 *1 Cd u0 {2,D} {6,S} +1 *1 Cd u0 {2,D} {6,S} 2 *2 Cd u0 {1,D} {3,S} 3 Cd ux {2,S} {4,D} -4 Cd ux {3,D} {5,S} +4 Cd ux {3,D} {5,S} 5 Cd ux {4,S} {6,D} -6 Cd ux {5,D} {1,S} +6 Cd ux {1,S} {5,D} """, shortDesc = u"""Benzene doublebond *1 *2""", longDesc = @@ -2207,16 +2207,17 @@ label = "benzene_doublebond", group = """ -1 *3 Cd u0 {2,D} {6,S} +1 *3 Cd u0 {2,D} {6,S} 2 *4 Cd u0 {1,D} {3,S} 3 Cd ux {2,S} {4,D} -4 Cd ux {3,D} {5,S} +4 Cd ux {3,D} {5,S} 5 Cd ux {4,S} {6,D} -6 Cd ux {5,D} {1,S} +6 Cd ux {1,S} {5,D} """, shortDesc = u"""Benzene doublebond *3 *4""", longDesc = u""" Banning the doublebond within Benzene from reacting in 2+2 cycloaddition. """, -) \ No newline at end of file +) + diff --git a/input/kinetics/families/2+2_cycloaddition_Cd/rules.py b/input/kinetics/families/2+2_cycloaddition_Cd/rules.py index 78bfb221f1..990154acfb 100644 --- a/input/kinetics/families/2+2_cycloaddition_Cd/rules.py +++ b/input/kinetics/families/2+2_cycloaddition_Cd/rules.py @@ -17,7 +17,7 @@ Tmin = (723, 'K'), Tmax = (786, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Quick et al. [107]""", longDesc = u""" From 3b28df907ab12b0fcfdef1ce1b99f632d0078389 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Thu, 14 Jun 2018 14:56:33 -0400 Subject: [PATCH 130/203] rank update 2+2_cycloaddition_CO --- .../families/2+2_cycloaddition_CO/groups.py | 235 +++++++++--------- .../families/2+2_cycloaddition_CO/rules.py | 2 +- 2 files changed, 119 insertions(+), 118 deletions(-) diff --git a/input/kinetics/families/2+2_cycloaddition_CO/groups.py b/input/kinetics/families/2+2_cycloaddition_CO/groups.py index 1ac9c5983d..a5d3e7db74 100644 --- a/input/kinetics/families/2+2_cycloaddition_CO/groups.py +++ b/input/kinetics/families/2+2_cycloaddition_CO/groups.py @@ -11,6 +11,7 @@ reverse = "Four_Ring_Cleavage_CO" +reversible = True recipe(actions=[ ['CHANGE_BOND', '*1', -1, '*2'], ['CHANGE_BOND', '*3', -1, '*4'], @@ -19,43 +20,43 @@ ]) entry( - index = 1, + index = 0, label = "CO", group = """ -1 *1 CO u0 {2,D} +1 *1 CO u0 {2,D} 2 *2 O2d u0 {1,D} """, kinetics = None, ) entry( - index = 2, + index = 1, label = "doublebond", group = "OR{mb_CO, mb_OC, mb_CS, mb_SC, mb_CCO, mb_COC}", kinetics = None, ) entry( - index = 3, + index = 2, label = "CO_2H", group = """ -1 *1 CO u0 {2,D} {3,S} {4,S} +1 *1 CO u0 {2,D} {3,S} {4,S} 2 *2 O2d u0 {1,D} -3 H u0 {1,S} -4 H u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 4, + index = 3, label = "CO_HNd", group = """ 1 *1 CO u0 {2,D} {3,S} {4,S} -2 *2 O2d u0 {1,D} +2 *2 O2d u0 {1,D} 3 H u0 {1,S} 4 [Cs,O,S] u0 {1,S} """, @@ -63,12 +64,12 @@ ) entry( - index = 5, + index = 4, label = "CO_HDe", group = """ 1 *1 CO u0 {2,D} {3,S} {4,S} -2 *2 O2d u0 {1,D} +2 *2 O2d u0 {1,D} 3 H u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, @@ -76,12 +77,12 @@ ) entry( - index = 6, + index = 5, label = "CO_Nd2", group = """ 1 *1 CO u0 {2,D} {3,S} {4,S} -2 *2 O2d u0 {1,D} +2 *2 O2d u0 {1,D} 3 [Cs,O,S] u0 {1,S} 4 [Cs,O,S] u0 {1,S} """, @@ -89,12 +90,12 @@ ) entry( - index = 7, + index = 6, label = "CO_NdDe", group = """ 1 *1 CO u0 {2,D} {3,S} {4,S} -2 *2 O2d u0 {1,D} +2 *2 O2d u0 {1,D} 3 [Cs,O,S] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, @@ -102,12 +103,12 @@ ) entry( - index = 8, + index = 7, label = "CO_De2", group = """ 1 *1 CO u0 {2,D} {3,S} {4,S} -2 *2 O2d u0 {1,D} +2 *2 O2d u0 {1,D} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, @@ -115,51 +116,51 @@ ) entry( - index = 9, + index = 8, label = "CH2CHO", group = """ -1 *1 CO u0 {2,D} {3,S} {4,S} +1 *1 CO u0 {2,D} {3,S} {4,S} 2 *2 O2d u0 {1,D} -3 H u0 {1,S} -4 C u1 {1,S} {5,S} {6,S} -5 H u0 {4,S} -6 H u0 {4,S} +3 H u0 {1,S} +4 C u1 {1,S} {5,S} {6,S} +5 H u0 {4,S} +6 H u0 {4,S} """, kinetics = None, ) entry( - index = 10, + index = 9, label = "mb_CO", group = """ -1 *3 CO u0 {2,D} +1 *3 CO u0 {2,D} 2 *4 O2d u0 {1,D} """, kinetics = None, ) entry( - index = 11, + index = 10, label = "mb_CO_2H", group = """ -1 *3 CO u0 {2,D} {3,S} {4,S} +1 *3 CO u0 {2,D} {3,S} {4,S} 2 *4 O2d u0 {1,D} -3 H u0 {1,S} -4 H u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 12, + index = 11, label = "mb_CO_HNd", group = """ 1 *3 CO u0 {2,D} {3,S} {4,S} -2 *4 O2d u0 {1,D} +2 *4 O2d u0 {1,D} 3 H u0 {1,S} 4 [Cs,O,S] u0 {1,S} """, @@ -167,12 +168,12 @@ ) entry( - index = 13, + index = 12, label = "mb_CO_HDe", group = """ 1 *3 CO u0 {2,D} {3,S} {4,S} -2 *4 O2d u0 {1,D} +2 *4 O2d u0 {1,D} 3 H u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, @@ -180,12 +181,12 @@ ) entry( - index = 14, + index = 13, label = "mb_CO_Nd2", group = """ 1 *3 CO u0 {2,D} {3,S} {4,S} -2 *4 O2d u0 {1,D} +2 *4 O2d u0 {1,D} 3 [Cs,O,S] u0 {1,S} 4 [Cs,O,S] u0 {1,S} """, @@ -193,12 +194,12 @@ ) entry( - index = 15, + index = 14, label = "mb_CO_NdDe", group = """ 1 *3 CO u0 {2,D} {3,S} {4,S} -2 *4 O2d u0 {1,D} +2 *4 O2d u0 {1,D} 3 [Cs,O,S] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, @@ -206,12 +207,12 @@ ) entry( - index = 16, + index = 15, label = "mb_CO_De2", group = """ 1 *3 CO u0 {2,D} {3,S} {4,S} -2 *4 O2d u0 {1,D} +2 *4 O2d u0 {1,D} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, @@ -219,35 +220,35 @@ ) entry( - index = 17, + index = 16, label = "mb_OC", group = """ 1 *3 O2d u0 {2,D} -2 *4 CO u0 {1,D} +2 *4 CO u0 {1,D} """, kinetics = None, ) entry( - index = 18, + index = 17, label = "mb_OC_2H", group = """ 1 *3 O2d u0 {2,D} -2 *4 CO u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 H u0 {2,S} +2 *4 CO u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 H u0 {2,S} """, kinetics = None, ) entry( - index = 19, + index = 18, label = "mb_OC_HNd", group = """ -1 *3 O2d u0 {2,D} +1 *3 O2d u0 {2,D} 2 *4 CO u0 {1,D} {3,S} {4,S} 3 H u0 {2,S} 4 [Cs,O,S] u0 {2,S} @@ -256,11 +257,11 @@ ) entry( - index = 20, + index = 19, label = "mb_OC_HDe", group = """ -1 *3 O2d u0 {2,D} +1 *3 O2d u0 {2,D} 2 *4 CO u0 {1,D} {3,S} {4,S} 3 H u0 {2,S} 4 [Cd,Ct,Cb,CO,CS] u0 {2,S} @@ -269,11 +270,11 @@ ) entry( - index = 21, + index = 20, label = "mb_OC_Nd2", group = """ -1 *3 O2d u0 {2,D} +1 *3 O2d u0 {2,D} 2 *4 CO u0 {1,D} {3,S} {4,S} 3 [Cs,O,S] u0 {2,S} 4 [Cs,O,S] u0 {2,S} @@ -282,11 +283,11 @@ ) entry( - index = 22, + index = 21, label = "mb_OC_NdDe", group = """ -1 *3 O2d u0 {2,D} +1 *3 O2d u0 {2,D} 2 *4 CO u0 {1,D} {3,S} {4,S} 3 [Cs,O,S] u0 {2,S} 4 [Cd,Ct,Cb,CO,CS] u0 {2,S} @@ -295,11 +296,11 @@ ) entry( - index = 23, + index = 22, label = "mb_OC_De2", group = """ -1 *3 O2d u0 {2,D} +1 *3 O2d u0 {2,D} 2 *4 CO u0 {1,D} {3,S} {4,S} 3 [Cd,Ct,Cb,CO,CS] u0 {2,S} 4 [Cd,Ct,Cb,CO,CS] u0 {2,S} @@ -308,47 +309,47 @@ ) entry( - index = 24, + index = 23, label = "mb_CCO", group = """ -1 *3 Cd u0 {2,D} -2 *4 Cdd u0 {1,D} {3,D} +1 *3 Cd u0 {2,D} +2 *4 Cdd u0 {1,D} {3,D} 3 [O2d,S2d] u0 {2,D} """, kinetics = None, ) entry( - index = 25, + index = 24, label = "mb_CCO_2H", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cdd u0 {1,D} {5,D} -3 H u0 {1,S} -4 H u0 {1,S} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} +4 H u0 {1,S} 5 [O2d,S2d] u0 {2,D} """, kinetics = None, ) entry( - index = 26, + index = 25, label = "mb_CCO_HNd", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cdd u0 {1,D} {5,D} -3 H u0 {1,S} -4 [Cs,O,S] u0 {1,S} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} 5 [O2d,S2d] u0 {2,D} """, kinetics = None, ) entry( - index = 27, + index = 26, label = "mb_CCO_HDe", group = """ @@ -356,27 +357,27 @@ 2 *4 Cdd u0 {1,D} {5,D} 3 H u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} -5 [O2d,S2d] u0 {2,D} +5 [O2d,S2d] u0 {2,D} """, kinetics = None, ) entry( - index = 28, + index = 27, label = "mb_CCO_Nd2", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cdd u0 {1,D} {5,D} -3 [Cs,O,S] u0 {1,S} -4 [Cs,O,S] u0 {1,S} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cdd u0 {1,D} {5,D} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} 5 [O2d,S2d] u0 {2,D} """, kinetics = None, ) entry( - index = 29, + index = 28, label = "mb_CCO_NdDe", group = """ @@ -384,13 +385,13 @@ 2 *4 Cdd u0 {1,D} {5,D} 3 [Cs,O,S] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} -5 [O2d,S2d] u0 {2,D} +5 [O2d,S2d] u0 {2,D} """, kinetics = None, ) entry( - index = 30, + index = 29, label = "mb_CCO_De2", group = """ @@ -398,53 +399,53 @@ 2 *4 Cdd u0 {1,D} {5,D} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} -5 [O2d,S2d] u0 {2,D} +5 [O2d,S2d] u0 {2,D} """, kinetics = None, ) entry( - index = 31, + index = 30, label = "mb_COC", group = """ -1 *3 Cdd u0 {2,D} {3,D} -2 *4 Cd u0 {1,D} +1 *3 Cdd u0 {2,D} {3,D} +2 *4 Cd u0 {1,D} 3 [O2d,S2d] u0 {1,D} """, kinetics = None, ) entry( - index = 32, + index = 31, label = "mb_COC_2H", group = """ -1 *3 Cdd u0 {2,D} {5,D} -2 *4 Cd u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 H u0 {2,S} +1 *3 Cdd u0 {2,D} {5,D} +2 *4 Cd u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 H u0 {2,S} 5 [O2d,S2d] u0 {1,D} """, kinetics = None, ) entry( - index = 33, + index = 32, label = "mb_COC_HNd", group = """ -1 *3 Cdd u0 {2,D} {5,D} -2 *4 Cd u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 [Cs,O,S] u0 {2,S} +1 *3 Cdd u0 {2,D} {5,D} +2 *4 Cd u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 [Cs,O,S] u0 {2,S} 5 [O2d,S2d] u0 {1,D} """, kinetics = None, ) entry( - index = 34, + index = 33, label = "mb_COC_HDe", group = """ @@ -452,27 +453,27 @@ 2 *4 Cd u0 {1,D} {3,S} {4,S} 3 H u0 {2,S} 4 [Cd,Ct,Cb,CO,CS] u0 {2,S} -5 [O2d,S2d] u0 {1,D} +5 [O2d,S2d] u0 {1,D} """, kinetics = None, ) entry( - index = 35, + index = 34, label = "mb_COC_Nd2", group = """ -1 *3 Cdd u0 {2,D} {5,D} -2 *4 Cd u0 {1,D} {3,S} {4,S} -3 [Cs,O,S] u0 {2,S} -4 [Cs,O,S] u0 {2,S} +1 *3 Cdd u0 {2,D} {5,D} +2 *4 Cd u0 {1,D} {3,S} {4,S} +3 [Cs,O,S] u0 {2,S} +4 [Cs,O,S] u0 {2,S} 5 [O2d,S2d] u0 {1,D} """, kinetics = None, ) entry( - index = 36, + index = 35, label = "mb_COC_NdDe", group = """ @@ -480,13 +481,13 @@ 2 *4 Cd u0 {1,D} {3,S} {4,S} 3 [Cs,O,S] u0 {2,S} 4 [Cd,Ct,Cb,CO,CS] u0 {2,S} -5 [O2d,S2d] u0 {1,D} +5 [O2d,S2d] u0 {1,D} """, kinetics = None, ) entry( - index = 37, + index = 36, label = "mb_COC_De2", group = """ @@ -494,13 +495,13 @@ 2 *4 Cd u0 {1,D} {3,S} {4,S} 3 [Cd,Ct,Cb,CO,CS] u0 {2,S} 4 [Cd,Ct,Cb,CO,CS] u0 {2,S} -5 [O2d,S2d] u0 {1,D} +5 [O2d,S2d] u0 {1,D} """, kinetics = None, ) entry( - index = 38, + index = 37, label = "mb_CS", group = """ @@ -511,7 +512,7 @@ ) entry( - index = 39, + index = 38, label = "mb_CS_2H", group = """ @@ -524,7 +525,7 @@ ) entry( - index = 40, + index = 39, label = "mb_CS_HNd", group = """ @@ -537,7 +538,7 @@ ) entry( - index = 41, + index = 40, label = "mb_CS_HDe", group = """ @@ -550,7 +551,7 @@ ) entry( - index = 42, + index = 41, label = "mb_CS_Nd2", group = """ @@ -563,7 +564,7 @@ ) entry( - index = 43, + index = 42, label = "mb_CS_NdDe", group = """ @@ -576,7 +577,7 @@ ) entry( - index = 44, + index = 43, label = "mb_CS_De2", group = """ @@ -589,7 +590,7 @@ ) entry( - index = 45, + index = 44, label = "mb_SC", group = """ @@ -600,7 +601,7 @@ ) entry( - index = 46, + index = 45, label = "mb_SC_2H", group = """ @@ -613,7 +614,7 @@ ) entry( - index = 47, + index = 46, label = "mb_SC_HNd", group = """ @@ -626,7 +627,7 @@ ) entry( - index = 48, + index = 47, label = "mb_SC_HDe", group = """ @@ -639,7 +640,7 @@ ) entry( - index = 49, + index = 48, label = "mb_SC_Nd2", group = """ @@ -652,7 +653,7 @@ ) entry( - index = 50, + index = 49, label = "mb_SC_NdDe", group = """ @@ -665,7 +666,7 @@ ) entry( - index = 51, + index = 50, label = "mb_SC_De2", group = """ diff --git a/input/kinetics/families/2+2_cycloaddition_CO/rules.py b/input/kinetics/families/2+2_cycloaddition_CO/rules.py index 5877050ba3..c0de210461 100644 --- a/input/kinetics/families/2+2_cycloaddition_CO/rules.py +++ b/input/kinetics/families/2+2_cycloaddition_CO/rules.py @@ -35,7 +35,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""MRH CBS-QB3 calculations with 1d h.r. corrections""", longDesc = u""" From 6374b308288d97c95bf23b508259778f343174d2 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Thu, 14 Jun 2018 14:56:46 -0400 Subject: [PATCH 131/203] rank update 2+2_cycloaddition_CS --- .../families/2+2_cycloaddition_CS/groups.py | 207 +++++++++--------- .../families/2+2_cycloaddition_CS/rules.py | 1 - 2 files changed, 104 insertions(+), 104 deletions(-) diff --git a/input/kinetics/families/2+2_cycloaddition_CS/groups.py b/input/kinetics/families/2+2_cycloaddition_CS/groups.py index 2614ef522e..3f064aecf9 100644 --- a/input/kinetics/families/2+2_cycloaddition_CS/groups.py +++ b/input/kinetics/families/2+2_cycloaddition_CS/groups.py @@ -11,6 +11,7 @@ reverse = "Four_Ring_Cleavage_CS" +reversible = True recipe(actions=[ ['CHANGE_BOND', '*1', -1, '*2'], ['CHANGE_BOND', '*3', -1, '*4'], @@ -19,7 +20,7 @@ ]) entry( - index = 1, + index = 0, label = "CS", group = """ @@ -30,14 +31,14 @@ ) entry( - index = 2, + index = 1, label = "doublebond", group = "OR{mb_CO, mb_OC, mb_CS, mb_SC, mb_CCO, mb_COC}", kinetics = None, ) entry( - index = 3, + index = 2, label = "CS_2H", group = """ @@ -50,7 +51,7 @@ ) entry( - index = 4, + index = 3, label = "CS_HNd", group = """ @@ -63,7 +64,7 @@ ) entry( - index = 5, + index = 4, label = "CS_HDe", group = """ @@ -76,7 +77,7 @@ ) entry( - index = 6, + index = 5, label = "CS_Nd2", group = """ @@ -89,7 +90,7 @@ ) entry( - index = 7, + index = 6, label = "CS_NdDe", group = """ @@ -102,7 +103,7 @@ ) entry( - index = 8, + index = 7, label = "CS_De2", group = """ @@ -115,7 +116,7 @@ ) entry( - index = 9, + index = 8, label = "CH2CHS", group = """ @@ -130,36 +131,36 @@ ) entry( - index = 10, + index = 9, label = "mb_CO", group = """ -1 *3 CO u0 {2,D} +1 *3 CO u0 {2,D} 2 *4 O2d u0 {1,D} """, kinetics = None, ) entry( - index = 11, + index = 10, label = "mb_CO_2H", group = """ -1 *3 CO u0 {2,D} {3,S} {4,S} +1 *3 CO u0 {2,D} {3,S} {4,S} 2 *4 O2d u0 {1,D} -3 H u0 {1,S} -4 H u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 12, + index = 11, label = "mb_CO_HNd", group = """ 1 *3 CO u0 {2,D} {3,S} {4,S} -2 *4 O2d u0 {1,D} +2 *4 O2d u0 {1,D} 3 H u0 {1,S} 4 [Cs,O,S] u0 {1,S} """, @@ -167,12 +168,12 @@ ) entry( - index = 13, + index = 12, label = "mb_CO_HDe", group = """ 1 *3 CO u0 {2,D} {3,S} {4,S} -2 *4 O2d u0 {1,D} +2 *4 O2d u0 {1,D} 3 H u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, @@ -180,12 +181,12 @@ ) entry( - index = 14, + index = 13, label = "mb_CO_Nd2", group = """ 1 *3 CO u0 {2,D} {3,S} {4,S} -2 *4 O2d u0 {1,D} +2 *4 O2d u0 {1,D} 3 [Cs,O,S] u0 {1,S} 4 [Cs,O,S] u0 {1,S} """, @@ -193,12 +194,12 @@ ) entry( - index = 15, + index = 14, label = "mb_CO_NdDe", group = """ 1 *3 CO u0 {2,D} {3,S} {4,S} -2 *4 O2d u0 {1,D} +2 *4 O2d u0 {1,D} 3 [Cs,O,S] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, @@ -206,12 +207,12 @@ ) entry( - index = 16, + index = 15, label = "mb_CO_De2", group = """ 1 *3 CO u0 {2,D} {3,S} {4,S} -2 *4 O2d u0 {1,D} +2 *4 O2d u0 {1,D} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, @@ -219,35 +220,35 @@ ) entry( - index = 17, + index = 16, label = "mb_OC", group = """ 1 *3 O2d u0 {2,D} -2 *4 CO u0 {1,D} +2 *4 CO u0 {1,D} """, kinetics = None, ) entry( - index = 18, + index = 17, label = "mb_OC_2H", group = """ 1 *3 O2d u0 {2,D} -2 *4 CO u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 H u0 {2,S} +2 *4 CO u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 H u0 {2,S} """, kinetics = None, ) entry( - index = 19, + index = 18, label = "mb_OC_HNd", group = """ -1 *3 O2d u0 {2,D} +1 *3 O2d u0 {2,D} 2 *4 CO u0 {1,D} {3,S} {4,S} 3 H u0 {2,S} 4 [Cs,O,S] u0 {2,S} @@ -256,11 +257,11 @@ ) entry( - index = 20, + index = 19, label = "mb_OC_HDe", group = """ -1 *3 O2d u0 {2,D} +1 *3 O2d u0 {2,D} 2 *4 CO u0 {1,D} {3,S} {4,S} 3 H u0 {2,S} 4 [Cd,Ct,Cb,CO,CS] u0 {2,S} @@ -269,11 +270,11 @@ ) entry( - index = 21, + index = 20, label = "mb_OC_Nd2", group = """ -1 *3 O2d u0 {2,D} +1 *3 O2d u0 {2,D} 2 *4 CO u0 {1,D} {3,S} {4,S} 3 [Cs,O,S] u0 {2,S} 4 [Cs,O,S] u0 {2,S} @@ -282,11 +283,11 @@ ) entry( - index = 22, + index = 21, label = "mb_OC_NdDe", group = """ -1 *3 O2d u0 {2,D} +1 *3 O2d u0 {2,D} 2 *4 CO u0 {1,D} {3,S} {4,S} 3 [Cs,O,S] u0 {2,S} 4 [Cd,Ct,Cb,CO,CS] u0 {2,S} @@ -295,11 +296,11 @@ ) entry( - index = 23, + index = 22, label = "mb_OC_De2", group = """ -1 *3 O2d u0 {2,D} +1 *3 O2d u0 {2,D} 2 *4 CO u0 {1,D} {3,S} {4,S} 3 [Cd,Ct,Cb,CO,CS] u0 {2,S} 4 [Cd,Ct,Cb,CO,CS] u0 {2,S} @@ -308,47 +309,47 @@ ) entry( - index = 24, + index = 23, label = "mb_CCO", group = """ -1 *3 Cd u0 {2,D} -2 *4 Cdd u0 {1,D} {3,D} +1 *3 Cd u0 {2,D} +2 *4 Cdd u0 {1,D} {3,D} 3 [O2d,S2d] u0 {2,D} """, kinetics = None, ) entry( - index = 25, + index = 24, label = "mb_CCO_2H", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cdd u0 {1,D} {5,D} -3 H u0 {1,S} -4 H u0 {1,S} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} +4 H u0 {1,S} 5 [O2d,S2d] u0 {2,D} """, kinetics = None, ) entry( - index = 26, + index = 25, label = "mb_CCO_HNd", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cdd u0 {1,D} {5,D} -3 H u0 {1,S} -4 [Cs,O,S] u0 {1,S} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} 5 [O2d,S2d] u0 {2,D} """, kinetics = None, ) entry( - index = 27, + index = 26, label = "mb_CCO_HDe", group = """ @@ -356,27 +357,27 @@ 2 *4 Cdd u0 {1,D} {5,D} 3 H u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} -5 [O2d,S2d] u0 {2,D} +5 [O2d,S2d] u0 {2,D} """, kinetics = None, ) entry( - index = 28, + index = 27, label = "mb_CCO_Nd2", group = """ -1 *3 Cd u0 {2,D} {3,S} {4,S} -2 *4 Cdd u0 {1,D} {5,D} -3 [Cs,O,S] u0 {1,S} -4 [Cs,O,S] u0 {1,S} +1 *3 Cd u0 {2,D} {3,S} {4,S} +2 *4 Cdd u0 {1,D} {5,D} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} 5 [O2d,S2d] u0 {2,D} """, kinetics = None, ) entry( - index = 29, + index = 28, label = "mb_CCO_NdDe", group = """ @@ -384,13 +385,13 @@ 2 *4 Cdd u0 {1,D} {5,D} 3 [Cs,O,S] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} -5 [O2d,S2d] u0 {2,D} +5 [O2d,S2d] u0 {2,D} """, kinetics = None, ) entry( - index = 30, + index = 29, label = "mb_CCO_De2", group = """ @@ -398,53 +399,53 @@ 2 *4 Cdd u0 {1,D} {5,D} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} -5 [O2d,S2d] u0 {2,D} +5 [O2d,S2d] u0 {2,D} """, kinetics = None, ) entry( - index = 31, + index = 30, label = "mb_COC", group = """ -1 *3 Cdd u0 {2,D} {3,D} -2 *4 Cd u0 {1,D} +1 *3 Cdd u0 {2,D} {3,D} +2 *4 Cd u0 {1,D} 3 [O2d,S2d] u0 {1,D} """, kinetics = None, ) entry( - index = 32, + index = 31, label = "mb_COC_2H", group = """ -1 *3 Cdd u0 {2,D} {5,D} -2 *4 Cd u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 H u0 {2,S} +1 *3 Cdd u0 {2,D} {5,D} +2 *4 Cd u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 H u0 {2,S} 5 [O2d,S2d] u0 {1,D} """, kinetics = None, ) entry( - index = 33, + index = 32, label = "mb_COC_HNd", group = """ -1 *3 Cdd u0 {2,D} {5,D} -2 *4 Cd u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 [Cs,O,S] u0 {2,S} +1 *3 Cdd u0 {2,D} {5,D} +2 *4 Cd u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 [Cs,O,S] u0 {2,S} 5 [O2d,S2d] u0 {1,D} """, kinetics = None, ) entry( - index = 34, + index = 33, label = "mb_COC_HDe", group = """ @@ -452,27 +453,27 @@ 2 *4 Cd u0 {1,D} {3,S} {4,S} 3 H u0 {2,S} 4 [Cd,Ct,Cb,CO,CS] u0 {2,S} -5 [O2d,S2d] u0 {1,D} +5 [O2d,S2d] u0 {1,D} """, kinetics = None, ) entry( - index = 35, + index = 34, label = "mb_COC_Nd2", group = """ -1 *3 Cdd u0 {2,D} {5,D} -2 *4 Cd u0 {1,D} {3,S} {4,S} -3 [Cs,O,S] u0 {2,S} -4 [Cs,O,S] u0 {2,S} +1 *3 Cdd u0 {2,D} {5,D} +2 *4 Cd u0 {1,D} {3,S} {4,S} +3 [Cs,O,S] u0 {2,S} +4 [Cs,O,S] u0 {2,S} 5 [O2d,S2d] u0 {1,D} """, kinetics = None, ) entry( - index = 36, + index = 35, label = "mb_COC_NdDe", group = """ @@ -480,13 +481,13 @@ 2 *4 Cd u0 {1,D} {3,S} {4,S} 3 [Cs,O,S] u0 {2,S} 4 [Cd,Ct,Cb,CO,CS] u0 {2,S} -5 [O2d,S2d] u0 {1,D} +5 [O2d,S2d] u0 {1,D} """, kinetics = None, ) entry( - index = 37, + index = 36, label = "mb_COC_De2", group = """ @@ -494,13 +495,13 @@ 2 *4 Cd u0 {1,D} {3,S} {4,S} 3 [Cd,Ct,Cb,CO,CS] u0 {2,S} 4 [Cd,Ct,Cb,CO,CS] u0 {2,S} -5 [O2d,S2d] u0 {1,D} +5 [O2d,S2d] u0 {1,D} """, kinetics = None, ) entry( - index = 38, + index = 37, label = "mb_CS", group = """ @@ -511,7 +512,7 @@ ) entry( - index = 39, + index = 38, label = "mb_CS_2H", group = """ @@ -524,7 +525,7 @@ ) entry( - index = 40, + index = 39, label = "mb_CS_HNd", group = """ @@ -537,7 +538,7 @@ ) entry( - index = 41, + index = 40, label = "mb_CS_HDe", group = """ @@ -550,7 +551,7 @@ ) entry( - index = 42, + index = 41, label = "mb_CS_Nd2", group = """ @@ -563,7 +564,7 @@ ) entry( - index = 43, + index = 42, label = "mb_CS_NdDe", group = """ @@ -576,7 +577,7 @@ ) entry( - index = 44, + index = 43, label = "mb_CS_De2", group = """ @@ -589,7 +590,7 @@ ) entry( - index = 45, + index = 44, label = "mb_SC", group = """ @@ -600,7 +601,7 @@ ) entry( - index = 46, + index = 45, label = "mb_SC_2H", group = """ @@ -613,7 +614,7 @@ ) entry( - index = 47, + index = 46, label = "mb_SC_HNd", group = """ @@ -626,7 +627,7 @@ ) entry( - index = 48, + index = 47, label = "mb_SC_HDe", group = """ @@ -639,7 +640,7 @@ ) entry( - index = 49, + index = 48, label = "mb_SC_Nd2", group = """ @@ -652,7 +653,7 @@ ) entry( - index = 50, + index = 49, label = "mb_SC_NdDe", group = """ @@ -665,7 +666,7 @@ ) entry( - index = 51, + index = 50, label = "mb_SC_De2", group = """ diff --git a/input/kinetics/families/2+2_cycloaddition_CS/rules.py b/input/kinetics/families/2+2_cycloaddition_CS/rules.py index 7c116740ff..80a2fbc2e7 100644 --- a/input/kinetics/families/2+2_cycloaddition_CS/rules.py +++ b/input/kinetics/families/2+2_cycloaddition_CS/rules.py @@ -6,7 +6,6 @@ longDesc = u""" """ - entry( index = 1, label = "CS;doublebond", From b04777ac140ad623e97dffa6debbb70af2d1d712 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Thu, 14 Jun 2018 14:57:06 -0400 Subject: [PATCH 132/203] rank update 6_membered_central_C-C_shift --- .../6_membered_central_C-C_shift/groups.py | 97 ++++----- .../6_membered_central_C-C_shift/rules.py | 1 - .../training/dictionary.txt | 190 +++++++++--------- .../training/reactions.py | 47 +++-- 4 files changed, 170 insertions(+), 165 deletions(-) diff --git a/input/kinetics/families/6_membered_central_C-C_shift/groups.py b/input/kinetics/families/6_membered_central_C-C_shift/groups.py index 9b0d6ca6f3..734a937c3b 100644 --- a/input/kinetics/families/6_membered_central_C-C_shift/groups.py +++ b/input/kinetics/families/6_membered_central_C-C_shift/groups.py @@ -12,6 +12,7 @@ template(reactants=["1_5_unsaturated_hexane"], products=["1_5_unsaturated_hexane"], ownReverse=True) +reversible = True recipe(actions=[ ['BREAK_BOND', '*3', 1, '*4'], ['CHANGE_BOND', '*1', -1, '*2'], @@ -24,27 +25,27 @@ boundaryAtoms = ["*1", "*6"] entry( - index = 1, + index = 0, label = "1_5_unsaturated_hexane", - group= - """ - 1 *3 C u0 {2,S} {3,[S,D]} - 2 *4 C u0 {1,S} {4,[S,D]} - 3 *2 C u0 {1,[S,D]} {5,[D,T]} - 4 *5 C u0 {2,[S,D]} {6,[D,T]} - 5 *1 C u0 {3,[D,T]} - 6 *6 C u0 {4,[D,T]} - """, + group = +""" +1 *3 C u0 {2,S} {3,[S,D]} +2 *4 C u0 {1,S} {4,[S,D]} +3 *2 C u0 {1,[S,D]} {5,[D,T]} +4 *5 C u0 {2,[S,D]} {6,[D,T]} +5 *1 C u0 {3,[D,T]} +6 *6 C u0 {4,[D,T]} +""", kinetics = None, ) entry( - index = 2, + index = 1, label = "1_5_hexadiyne", - group= + group = """ -1 *3 C u0 {2,S} {3,S} -2 *4 C u0 {1,S} {4,S} +1 *3 C u0 {2,S} {3,S} +2 *4 C u0 {1,S} {4,S} 3 *2 Ct u0 {1,S} {5,T} 4 *5 Ct u0 {2,S} {6,T} 5 *1 Ct u0 {3,T} @@ -56,40 +57,40 @@ entry( index = 2, label = "1_2_4_5_hexatetraene", - group= + group = """ -1 *3 Cd u0 {2,S} {3,D} -2 *4 Cd u0 {1,S} {4,D} +1 *3 Cd u0 {2,S} {3,D} +2 *4 Cd u0 {1,S} {4,D} 3 *2 Cdd u0 {1,D} {5,D} 4 *5 Cdd u0 {2,D} {6,D} -5 *1 C u0 {3,D} -6 *6 C u0 {4,D} +5 *1 C u0 {3,D} +6 *6 C u0 {4,D} """, kinetics = None, ) entry( - index = 2, + index = 3, label = "1_5_hexadiene", - group= + group = """ -1 *3 C u0 {2,S} {3,S} -2 *4 C u0 {1,S} {4,S} +1 *3 C u0 {2,S} {3,S} +2 *4 C u0 {1,S} {4,S} 3 *2 Cd u0 {1,S} {5,D} 4 *5 Cd u0 {2,S} {6,D} -5 *1 C u0 {3,D} -6 *6 C u0 {4,D} +5 *1 C u0 {3,D} +6 *6 C u0 {4,D} """, kinetics = None, ) entry( - index = 2, + index = 4, label = "hex_1_yne_5_ene", - group= + group = """ -1 *3 C u0 {2,S} {3,S} -2 *4 C u0 {1,S} {4,S} +1 *3 C u0 {2,S} {3,S} +2 *4 C u0 {1,S} {4,S} 3 *2 Ct u0 {1,S} {5,T} 4 *5 Cd u0 {2,S} {6,D} 5 *1 Ct u0 {3,T} @@ -99,27 +100,27 @@ ) entry( - index = 2, + index = 5, label = "1_2_5_hexatriene", - group= + group = """ -1 *3 Cd u0 {2,S} {3,D} -2 *4 C u0 {1,S} {4,S} +1 *3 Cd u0 {2,S} {3,D} +2 *4 C u0 {1,S} {4,S} 3 *2 Cdd u0 {1,D} {5,D} -4 *5 C u0 {2,S} {6,D} -5 *1 C u0 {3,D} -6 *6 C u0 {4,D} +4 *5 C u0 {2,S} {6,D} +5 *1 C u0 {3,D} +6 *6 C u0 {4,D} """, kinetics = None, ) entry( - index = 2, + index = 6, label = "hex_1_ene_5_yne", - group= + group = """ -1 *3 C u0 {2,S} {3,S} -2 *4 C u0 {1,S} {4,S} +1 *3 C u0 {2,S} {3,S} +2 *4 C u0 {1,S} {4,S} 3 *2 Cd u0 {1,S} {5,D} 4 *5 Ct u0 {2,S} {6,T} 5 *1 Cd u0 {3,D} @@ -129,16 +130,16 @@ ) entry( - index = 2, + index = 7, label = "1_4_5_hexatriene", - group= + group = """ -1 *3 C u0 {2,S} {3,S} -2 *4 Cd u0 {1,S} {4,D} -3 *2 Cd u0 {1,S} {5,D} +1 *3 C u0 {2,S} {3,S} +2 *4 Cd u0 {1,S} {4,D} +3 *2 Cd u0 {1,S} {5,D} 4 *5 Cdd u0 {2,D} {6,D} -5 *1 C u0 {3,D} -6 *6 C u0 {4,D} +5 *1 C u0 {3,D} +6 *6 C u0 {4,D} """, kinetics = None, ) @@ -152,7 +153,7 @@ L2: hex_1_yne_5_ene L2: 1_2_5_hexatriene L2: hex_1_ene_5_yne - L2: 1_4_5_hexatriene + L2: 1_4_5_hexatriene """ ) diff --git a/input/kinetics/families/6_membered_central_C-C_shift/rules.py b/input/kinetics/families/6_membered_central_C-C_shift/rules.py index e4c3811d12..393186e246 100644 --- a/input/kinetics/families/6_membered_central_C-C_shift/rules.py +++ b/input/kinetics/families/6_membered_central_C-C_shift/rules.py @@ -9,4 +9,3 @@ Miller, J. A.; Klippenstein, S. J., The Recombination of Propargyl Radicals and Other Reactions on a C6H6 Potential. J. Phys. Chem. A 2003, 107, 7783-7799. """ - diff --git a/input/kinetics/families/6_membered_central_C-C_shift/training/dictionary.txt b/input/kinetics/families/6_membered_central_C-C_shift/training/dictionary.txt index 1781aa7c3f..5b2c3b55c5 100644 --- a/input/kinetics/families/6_membered_central_C-C_shift/training/dictionary.txt +++ b/input/kinetics/families/6_membered_central_C-C_shift/training/dictionary.txt @@ -1,58 +1,24 @@ -C6H6-4 -1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 *6 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -3 *2 C u0 p0 c0 {1,S} {5,T} -4 *5 C u0 p0 c0 {2,S} {6,T} -5 *3 C u0 p0 c0 {3,T} {11,S} -6 *4 C u0 p0 c0 {4,T} {12,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} - -C6H6 -1 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 *4 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -3 *2 C u0 p0 c0 {1,S} {5,T} -4 *5 C u0 p0 c0 {2,S} {6,T} -5 *1 C u0 p0 c0 {3,T} {11,S} -6 *6 C u0 p0 c0 {4,T} {12,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} - -C6H6-2 -1 *1 C u0 p0 c0 {2,S} {5,D} {7,S} -2 *6 C u0 p0 c0 {1,S} {6,D} {8,S} -3 *3 C u0 p0 c0 {5,D} {9,S} {10,S} -4 *4 C u0 p0 c0 {6,D} {11,S} {12,S} -5 *2 C u0 p0 c0 {1,D} {3,D} -6 *5 C u0 p0 c0 {2,D} {4,D} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} - -C6H6-3 -1 *3 C u0 p0 c0 {2,S} {5,D} {7,S} -2 *4 C u0 p0 c0 {1,S} {6,D} {8,S} -3 *1 C u0 p0 c0 {5,D} {9,S} {10,S} -4 *6 C u0 p0 c0 {6,D} {11,S} {12,S} -5 *2 C u0 p0 c0 {1,D} {3,D} -6 *5 C u0 p0 c0 {2,D} {4,D} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} +C10H10-4 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *4 C u0 p0 c0 {1,S} {9,S} {12,S} {13,S} +3 *2 C u0 p0 c0 {1,S} {5,S} {8,D} +4 C u0 p0 c0 {1,S} {6,D} {14,S} +5 C u0 p0 c0 {3,S} {7,D} {17,S} +6 C u0 p0 c0 {4,D} {7,S} {15,S} +7 C u0 p0 c0 {5,D} {6,S} {16,S} +8 *1 C u0 p0 c0 {3,D} {18,S} {19,S} +9 *5 C u0 p0 c0 {2,S} {10,T} +10 *6 C u0 p0 c0 {9,T} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} C10H10 1 *3 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} @@ -76,28 +42,6 @@ C10H10 19 H u0 p0 c0 {5,S} 20 H u0 p0 c0 {10,S} -C10H10-2 -1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {8,D} -3 C u0 p0 c0 {1,S} {6,D} {12,S} -4 C u0 p0 c0 {2,S} {7,D} {13,S} -5 *4 C u0 p0 c0 {1,S} {10,D} {16,S} -6 C u0 p0 c0 {3,D} {7,S} {15,S} -7 C u0 p0 c0 {4,D} {6,S} {14,S} -8 *1 C u0 p0 c0 {2,D} {17,S} {18,S} -9 *6 C u0 p0 c0 {10,D} {19,S} {20,S} -10 *5 C u0 p0 c0 {5,D} {9,D} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {9,S} - C10H10-3 1 *3 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} 2 *2 C u0 p0 c0 {1,S} {3,D} {4,S} @@ -120,25 +64,81 @@ C10H10-3 19 H u0 p0 c0 {9,S} 20 H u0 p0 c0 {9,S} -C10H10-4 -1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} -2 *4 C u0 p0 c0 {1,S} {9,S} {12,S} {13,S} -3 *2 C u0 p0 c0 {1,S} {5,S} {8,D} -4 C u0 p0 c0 {1,S} {6,D} {14,S} -5 C u0 p0 c0 {3,S} {7,D} {17,S} -6 C u0 p0 c0 {4,D} {7,S} {15,S} -7 C u0 p0 c0 {5,D} {6,S} {16,S} -8 *1 C u0 p0 c0 {3,D} {18,S} {19,S} -9 *5 C u0 p0 c0 {2,S} {10,T} -10 *6 C u0 p0 c0 {9,T} {20,S} +C6H6 +1 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *2 C u0 p0 c0 {1,S} {5,T} +4 *5 C u0 p0 c0 {2,S} {6,T} +5 *1 C u0 p0 c0 {3,T} {11,S} +6 *6 C u0 p0 c0 {4,T} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} + +C6H6-4 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *6 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *2 C u0 p0 c0 {1,S} {5,T} +4 *5 C u0 p0 c0 {2,S} {6,T} +5 *3 C u0 p0 c0 {3,T} {11,S} +6 *4 C u0 p0 c0 {4,T} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} + +C10H10-2 +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {8,D} +3 C u0 p0 c0 {1,S} {6,D} {12,S} +4 C u0 p0 c0 {2,S} {7,D} {13,S} +5 *4 C u0 p0 c0 {1,S} {10,D} {16,S} +6 C u0 p0 c0 {3,D} {7,S} {15,S} +7 C u0 p0 c0 {4,D} {6,S} {14,S} +8 *1 C u0 p0 c0 {2,D} {17,S} {18,S} +9 *6 C u0 p0 c0 {10,D} {19,S} {20,S} +10 *5 C u0 p0 c0 {5,D} {9,D} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} 15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} 18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} + +C6H6-3 +1 *3 C u0 p0 c0 {2,S} {5,D} {7,S} +2 *4 C u0 p0 c0 {1,S} {6,D} {8,S} +3 *1 C u0 p0 c0 {5,D} {9,S} {10,S} +4 *6 C u0 p0 c0 {6,D} {11,S} {12,S} +5 *2 C u0 p0 c0 {1,D} {3,D} +6 *5 C u0 p0 c0 {2,D} {4,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C6H6-2 +1 *1 C u0 p0 c0 {2,S} {5,D} {7,S} +2 *6 C u0 p0 c0 {1,S} {6,D} {8,S} +3 *3 C u0 p0 c0 {5,D} {9,S} {10,S} +4 *4 C u0 p0 c0 {6,D} {11,S} {12,S} +5 *2 C u0 p0 c0 {1,D} {3,D} +6 *5 C u0 p0 c0 {2,D} {4,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} diff --git a/input/kinetics/families/6_membered_central_C-C_shift/training/reactions.py b/input/kinetics/families/6_membered_central_C-C_shift/training/reactions.py index 086c210038..630e4f2ca0 100644 --- a/input/kinetics/families/6_membered_central_C-C_shift/training/reactions.py +++ b/input/kinetics/families/6_membered_central_C-C_shift/training/reactions.py @@ -7,13 +7,17 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ - entry( - index = 1, + index = 0, label = "C6H6 <=> C6H6-2", - degeneracy = 1, - kinetics = Arrhenius(A=(2.30946e+10, 's^-1'), n=0.360276, Ea=(144.706, 'kJ/mol'), T0=(1, 'K')), - rank = 3, + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.30946e+10, 's^-1'), + n = 0.360276, + Ea = (144.706, 'kJ/mol'), + T0 = (1, 'K'), + ), + rank = 5, shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""", longDesc = u""" @@ -21,14 +25,17 @@ """, ) - - entry( - index = 2, + index = 1, label = "C6H6-3 <=> C6H6-4", - degeneracy = 1, - kinetics = Arrhenius(A=(9.06322e+11, 's^-1'), n=-0.0265989, Ea=(166.561, 'kJ/mol'), T0=(1, 'K')), - rank = 3, + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.06322e+11, 's^-1'), + n = -0.0265989, + Ea = (166.561, 'kJ/mol'), + T0 = (1, 'K'), + ), + rank = 5, shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P_reverse""", longDesc = u""" @@ -36,15 +43,13 @@ """, ) - - entry( - index = 3, + index = 2, label = "C10H10 <=> C10H10-2", degeneracy = 1.0, duplicate = True, kinetics = Arrhenius(A=(2.214e+09, 's^-1'), n=0.749, Ea=(47.859, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2012_Matsugi_C3H3_C7H7_highP""", longDesc = u""" @@ -53,12 +58,12 @@ ) entry( - index = 4, + index = 3, label = "C10H10-2 <=> C10H10", degeneracy = 1.0, duplicate = True, kinetics = Arrhenius(A=(3.213e+11, 's^-1'), n=0.07, Ea=(18.329, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2012_Matsugi_C3H3_C7H7_highP""", longDesc = u""" @@ -67,12 +72,12 @@ ) entry( - index = 5, + index = 4, label = "C10H10-3 <=> C10H10-4", degeneracy = 1.0, duplicate = True, kinetics = Arrhenius(A=(4.484e+11, 's^-1'), n=0.032, Ea=(50.631, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2012_Matsugi_C3H3_C7H7_highP""", longDesc = u""" @@ -81,12 +86,12 @@ ) entry( - index = 6, + index = 5, label = "C10H10-4 <=> C10H10-3", degeneracy = 1.0, duplicate = True, kinetics = Arrhenius(A=(3.626e+11, 's^-1'), n=0.119, Ea=(18.066, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2012_Matsugi_C3H3_C7H7_highP""", longDesc = u""" From 0148aa531ab4de11f319e8ac3eaddb522f70b16e Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Thu, 14 Jun 2018 14:57:21 -0400 Subject: [PATCH 133/203] rank update Birad_R_Recombination --- .../families/Birad_R_Recombination/groups.py | 327 +++++++++--------- .../families/Birad_R_Recombination/rules.py | 6 +- .../training/dictionary.txt | 84 ++--- .../training/reactions.py | 71 ++-- 4 files changed, 250 insertions(+), 238 deletions(-) diff --git a/input/kinetics/families/Birad_R_Recombination/groups.py b/input/kinetics/families/Birad_R_Recombination/groups.py index 0d6db1677a..6da6180960 100644 --- a/input/kinetics/families/Birad_R_Recombination/groups.py +++ b/input/kinetics/families/Birad_R_Recombination/groups.py @@ -12,6 +12,7 @@ reverse = "ROS_Bond_Dissociation" +reversible = True recipe(actions=[ ['FORM_BOND', '*1', 1, '*2'], ['LOSE_RADICAL', '*1', '1'], @@ -19,7 +20,7 @@ ]) entry( - index = 1, + index = 0, label = "Y_rad", group = """ @@ -29,7 +30,7 @@ ) entry( - index = 2, + index = 1, label = "Birad", group = """ @@ -39,92 +40,7 @@ ) entry( - index = 50, - label = "O_birad", - group = -""" -1 *2 O u2 p2 -""", - kinetics = None, -) - -entry( - index = 51, - label = "S_birad", - group = -""" -1 *2 S u2 p2 -""", - kinetics = None, -) - -entry( - index = 52, - label = "N_R_birad", - group = -""" -1 *2 N u2 p1 -""", - kinetics = None, -) - -entry( - index = 53, - label = "N_birad/H", - group = -""" -1 *2 N u2 p1 {2,S} -2 H u0 p0 {1,S} -""", - kinetics = None, -) - -entry( - index = 54, - label = "N_birad/C", - group = -""" -1 *2 N u2 p1 {2,S} -2 C ux {1,S} -""", - kinetics = None, -) - -entry( - index = 55, - label = "N_birad/O", - group = -""" -1 *2 N u2 p1 {2,S} -2 O ux {1,S} -""", - kinetics = None, -) - -entry( - index = 56, - label = "N_birad/N", - group = -""" -1 *2 N u2 p1 {2,S} -2 N ux {1,S} -""", - kinetics = None, -) - -entry( - index = 57, - label = "N_birad/S", - group = -""" -1 *2 N u2 p1 {2,S} -2 S ux {1,S} -""", - kinetics = None, -) - -entry( - index = 3, + index = 2, label = "H_rad", group = """ @@ -134,7 +50,7 @@ ) entry( - index = 4, + index = 3, label = "Ct_rad", group = """ @@ -145,7 +61,7 @@ ) entry( - index = 5, + index = 4, label = "O_rad", group = """ @@ -156,7 +72,7 @@ ) entry( - index = 6, + index = 5, label = "O_pri_rad", group = """ @@ -167,7 +83,7 @@ ) entry( - index = 7, + index = 6, label = "O_sec_rad", group = """ @@ -178,7 +94,7 @@ ) entry( - index = 8, + index = 7, label = "O_rad/NonDe", group = """ @@ -189,7 +105,7 @@ ) entry( - index = 9, + index = 8, label = "O_rad/OneDe", group = """ @@ -200,7 +116,7 @@ ) entry( - index = 60, + index = 9, label = "S_rad", group = """ @@ -211,7 +127,7 @@ ) entry( - index = 61, + index = 10, label = "S_pri_rad", group = """ @@ -222,7 +138,7 @@ ) entry( - index = 62, + index = 11, label = "S_sec_rad", group = """ @@ -233,7 +149,7 @@ ) entry( - index = 63, + index = 12, label = "S_rad/NonDe", group = """ @@ -244,7 +160,7 @@ ) entry( - index = 64, + index = 13, label = "S_rad/OneDe", group = """ @@ -255,7 +171,7 @@ ) entry( - index = 10, + index = 14, label = "Cd_rad", group = """ @@ -267,7 +183,7 @@ ) entry( - index = 11, + index = 15, label = "Cd_pri_rad", group = """ @@ -279,7 +195,7 @@ ) entry( - index = 12, + index = 16, label = "Cd_sec_rad", group = """ @@ -291,7 +207,7 @@ ) entry( - index = 13, + index = 17, label = "Cd_rad/NonDe", group = """ @@ -303,7 +219,7 @@ ) entry( - index = 14, + index = 18, label = "Cd_rad/OneDe", group = """ @@ -315,7 +231,7 @@ ) entry( - index = 15, + index = 19, label = "Cb_rad", group = """ @@ -327,7 +243,7 @@ ) entry( - index = 16, + index = 20, label = "CO_rad", group = """ @@ -339,7 +255,7 @@ ) entry( - index = 17, + index = 21, label = "CO_pri_rad", group = """ @@ -351,7 +267,7 @@ ) entry( - index = 18, + index = 22, label = "CO_sec_rad", group = """ @@ -363,7 +279,7 @@ ) entry( - index = 19, + index = 23, label = "CO_rad/NonDe", group = """ @@ -375,7 +291,7 @@ ) entry( - index = 20, + index = 24, label = "CO_rad/OneDe", group = """ @@ -387,7 +303,7 @@ ) entry( - index = 16, + index = 25, label = "CS_rad", group = """ @@ -399,7 +315,7 @@ ) entry( - index = 17, + index = 26, label = "CS_pri_rad", group = """ @@ -411,7 +327,7 @@ ) entry( - index = 18, + index = 27, label = "CS_sec_rad", group = """ @@ -423,7 +339,7 @@ ) entry( - index = 19, + index = 28, label = "CS_rad/NonDe", group = """ @@ -435,7 +351,7 @@ ) entry( - index = 20, + index = 29, label = "CS_rad/OneDe", group = """ @@ -447,7 +363,7 @@ ) entry( - index = 21, + index = 30, label = "Cs_rad", group = """ @@ -460,7 +376,7 @@ ) entry( - index = 22, + index = 31, label = "C_methyl", group = """ @@ -473,7 +389,7 @@ ) entry( - index = 23, + index = 32, label = "C_pri_rad", group = """ @@ -486,7 +402,7 @@ ) entry( - index = 24, + index = 33, label = "C_rad/H2/Cs", group = """ @@ -499,7 +415,7 @@ ) entry( - index = 25, + index = 34, label = "C_rad/H2/Cd", group = """ @@ -512,7 +428,7 @@ ) entry( - index = 26, + index = 35, label = "C_rad/H2/Ct", group = """ @@ -525,7 +441,7 @@ ) entry( - index = 27, + index = 36, label = "C_rad/H2/Cb", group = """ @@ -538,7 +454,7 @@ ) entry( - index = 28, + index = 37, label = "C_rad/H2/CO", group = """ @@ -551,7 +467,7 @@ ) entry( - index = 28, + index = 38, label = "C_rad/H2/CS", group = """ @@ -564,7 +480,7 @@ ) entry( - index = 29, + index = 39, label = "C_rad/H2/O", group = """ @@ -577,7 +493,7 @@ ) entry( - index = 29, + index = 40, label = "C_rad/H2/S", group = """ @@ -590,7 +506,7 @@ ) entry( - index = 30, + index = 41, label = "C_sec_rad", group = """ @@ -603,7 +519,7 @@ ) entry( - index = 31, + index = 42, label = "C_rad/H/NonDeC", group = """ @@ -616,7 +532,7 @@ ) entry( - index = 32, + index = 43, label = "C_rad/H/NonDeO", group = """ @@ -629,7 +545,7 @@ ) entry( - index = 33, + index = 44, label = "C_rad/H/CsO", group = """ @@ -642,7 +558,7 @@ ) entry( - index = 34, + index = 45, label = "C_rad/H/O2", group = """ @@ -655,7 +571,7 @@ ) entry( - index = 32, + index = 46, label = "C_rad/H/NonDeS", group = """ @@ -668,7 +584,7 @@ ) entry( - index = 35, + index = 47, label = "C_rad/H/OneDe", group = """ @@ -681,7 +597,7 @@ ) entry( - index = 36, + index = 48, label = "C_rad/H/OneDeC", group = """ @@ -694,7 +610,7 @@ ) entry( - index = 37, + index = 49, label = "C_rad/H/OneDeO", group = """ @@ -707,7 +623,7 @@ ) entry( - index = 37, + index = 50, label = "C_rad/H/OneDeS", group = """ @@ -720,7 +636,7 @@ ) entry( - index = 38, + index = 51, label = "C_rad/H/TwoDe", group = """ @@ -733,7 +649,7 @@ ) entry( - index = 39, + index = 52, label = "C_ter_rad", group = """ @@ -746,7 +662,7 @@ ) entry( - index = 40, + index = 53, label = "C_rad/NonDeC", group = """ @@ -759,7 +675,7 @@ ) entry( - index = 41, + index = 54, label = "C_rad/Cs3", group = """ @@ -772,7 +688,7 @@ ) entry( - index = 42, + index = 55, label = "C_rad/NDMustO", group = """ @@ -785,7 +701,7 @@ ) entry( - index = 43, + index = 56, label = "C_rad/OneDe", group = """ @@ -798,7 +714,7 @@ ) entry( - index = 44, + index = 57, label = "C_rad/Cs2", group = """ @@ -811,7 +727,7 @@ ) entry( - index = 45, + index = 58, label = "C_rad/ODMustO", group = """ @@ -824,7 +740,7 @@ ) entry( - index = 46, + index = 59, label = "C_rad/TwoDe", group = """ @@ -837,7 +753,7 @@ ) entry( - index = 47, + index = 60, label = "C_rad/Cs", group = """ @@ -850,7 +766,7 @@ ) entry( - index = 48, + index = 61, label = "C_rad/TDMustO", group = """ @@ -863,7 +779,7 @@ ) entry( - index = 49, + index = 62, label = "C_rad/ThreeDe", group = """ @@ -875,6 +791,91 @@ kinetics = None, ) +entry( + index = 63, + label = "O_birad", + group = +""" +1 *2 O u2 p2 +""", + kinetics = None, +) + +entry( + index = 64, + label = "S_birad", + group = +""" +1 *2 S u2 p2 +""", + kinetics = None, +) + +entry( + index = 65, + label = "N_R_birad", + group = +""" +1 *2 N u2 p1 +""", + kinetics = None, +) + +entry( + index = 66, + label = "N_birad/H", + group = +""" +1 *2 N u2 p1 {2,S} +2 H u0 p0 {1,S} +""", + kinetics = None, +) + +entry( + index = 67, + label = "N_birad/C", + group = +""" +1 *2 N u2 p1 {2,S} +2 C ux {1,S} +""", + kinetics = None, +) + +entry( + index = 68, + label = "N_birad/O", + group = +""" +1 *2 N u2 p1 {2,S} +2 O ux {1,S} +""", + kinetics = None, +) + +entry( + index = 69, + label = "N_birad/N", + group = +""" +1 *2 N u2 p1 {2,S} +2 N ux {1,S} +""", + kinetics = None, +) + +entry( + index = 70, + label = "N_birad/S", + group = +""" +1 *2 N u2 p1 {2,S} +2 S ux {1,S} +""", + kinetics = None, +) + tree( """ L1: Y_rad @@ -967,24 +968,23 @@ instances with a different number of lone pairs are forbidden """, ) - + forbidden( - label = "S2_p1", + label = "OS_chain", group = """ -1 *2 S u2 p1 +1 *1 [O,S] u1 p2 {2,S} +2 [O,S] u0 p2 {1,S} {3,S} +3 [O,S] u0 p2 {2,S} {4,S} +4 [O,S] u1 p2 {3,S} """, shortDesc = u"""""", longDesc = u""" -This family is intended to handle -[O] u2 p2, or -[S] u2 p2, or -[NH] u2 p1, -instances with a different number of lone pairs are forbidden +Group added to forbid this family from forming S-O chains """, ) - + forbidden( label = "S2_p0", group = @@ -1003,18 +1003,19 @@ ) forbidden( - label = "OS_chain", + label = "S2_p1", group = """ -1 *1 [O,S] u1 p2 {2,S} -2 [O,S] u0 p2 {1,S} {3,S} -3 [O,S] u0 p2 {2,S} {4,S} -4 [O,S] u1 p2 {3,S} +1 *2 S u2 p1 """, shortDesc = u"""""", longDesc = u""" -Group added to forbid this family from forming S-O chains +This family is intended to handle +[O] u2 p2, or +[S] u2 p2, or +[NH] u2 p1, +instances with a different number of lone pairs are forbidden """, ) diff --git a/input/kinetics/families/Birad_R_Recombination/rules.py b/input/kinetics/families/Birad_R_Recombination/rules.py index 683bca0c2f..ae7e1ade60 100644 --- a/input/kinetics/families/Birad_R_Recombination/rules.py +++ b/input/kinetics/families/Birad_R_Recombination/rules.py @@ -17,7 +17,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, ) entry( @@ -31,7 +31,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, ) entry( @@ -45,6 +45,6 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, ) diff --git a/input/kinetics/families/Birad_R_Recombination/training/dictionary.txt b/input/kinetics/families/Birad_R_Recombination/training/dictionary.txt index bbe44246db..8ccc05e17f 100644 --- a/input/kinetics/families/Birad_R_Recombination/training/dictionary.txt +++ b/input/kinetics/families/Birad_R_Recombination/training/dictionary.txt @@ -1,46 +1,62 @@ -O -multiplicity 3 -1 *2 O u2 p2 c0 - -S -multiplicity 3 -1 *2 S u2 p2 c0 - NH multiplicity 3 1 *2 N u2 p1 c0 {2,S} 2 H u0 p0 c0 {1,S} -HSO -multiplicity 2 -1 S u0 p2 c0 {2,S} {3,S} -2 *1 O u1 p2 c0 {1,S} -3 H u0 p0 c0 {1,S} - -HSOO +CH3CH2OO multiplicity 2 -1 S u0 p2 c0 {2,S} {4,S} -2 *1 O u0 p2 c0 {1,S} {3,S} -3 *2 O u1 p2 c0 {2,S} -4 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 *1 O u0 p2 c0 {2,S} {4,S} +4 *2 O u1 p2 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} NO multiplicity 2 1 *1 N u1 p1 c0 {2,D} 2 O u0 p2 c0 {1,D} +SNO +multiplicity 2 +1 *2 S u1 p2 c0 {2,S} +2 *1 N u0 p1 c0 {1,S} {3,D} +3 O u0 p2 c0 {2,D} + +CH3CH2O +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 *1 O u1 p2 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + NO2_p multiplicity 2 1 *1 N u0 p1 c0 {2,D} {3,S} 2 O u0 p2 c0 {1,D} 3 *2 O u1 p2 c0 {1,S} +O +multiplicity 3 +1 *2 O u2 p2 c0 + NO2_r multiplicity 2 1 O u0 p2 c0 {2,D} 2 *1 N u1 p0 c+1 {1,D} {3,S} 3 O u0 p3 c-1 {2,S} +S +multiplicity 3 +1 *2 S u2 p2 c0 + HNNO2 multiplicity 2 1 *2 N u1 p1 c0 {2,S} {3,S} @@ -49,33 +65,3 @@ multiplicity 2 4 O u0 p3 c-1 {3,S} 5 O u0 p2 c0 {3,D} -SNO -multiplicity 2 -1 *2 S u1 p2 c0 {2,S} -2 *1 N u0 p1 c0 {1,S} {3,D} -3 O u0 p2 c0 {2,D} - -CH3CH2OO -multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} -3 *1 O u0 p2 c0 {2,S} {4,S} -4 *2 O u1 p2 c0 {3,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} - -CH3CH2O -multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} -3 *1 O u1 p2 c0 {2,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} - - diff --git a/input/kinetics/families/Birad_R_Recombination/training/reactions.py b/input/kinetics/families/Birad_R_Recombination/training/reactions.py index bdc7ed687d..4c7954a172 100644 --- a/input/kinetics/families/Birad_R_Recombination/training/reactions.py +++ b/input/kinetics/families/Birad_R_Recombination/training/reactions.py @@ -7,13 +7,17 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ - entry( - index = 1, + index = 0, label = "NH + NO2_r <=> HNNO2", - degeneracy = 1, - kinetics = Arrhenius(A=(1.42e+16, 'cm^3/(mol*s)'), n=-0.75, Ea=(1226, 'cal/mol'), T0=(1, 'K')), - rank = 3, + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.42e+16, 'cm^3/(mol*s)'), + n = -0.75, + Ea = (1226, 'cal/mol'), + T0 = (1, 'K'), + ), + rank = 5, shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", longDesc = u""" @@ -26,10 +30,17 @@ ) entry( - index = 2, + index = 1, label = "S + NO <=> SNO", - degeneracy = 1, - kinetics = Arrhenius(A=(1.3e+14, 'cm^3/(mol*s)'), n=0.24, Ea=(0, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (800, 'K')), + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.3e+14, 'cm^3/(mol*s)'), + n = 0.24, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (800, 'K'), + ), rank = 1, shortDesc = u"""Training reaction from kinetics library: N-S_interactions""", longDesc = @@ -44,15 +55,21 @@ """, ) - entry( - index = 4, - label = "NO2_p <=> NO + O", - degeneracy = 1, - kinetics = Arrhenius(A=(3.98e+14, 's^-1'), n=0, Ea=(71700, 'cal/mol'), T0=(1, 'K'), Tmin = (1350, 'K'), Tmax = (2100, 'K')), - rank = 1, - shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", - longDesc = + index = 2, + label = "NO2_p <=> NO + O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.98e+14, 's^-1'), + n = 0, + Ea = (71700, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (1350, 'K'), + Tmax = (2100, 'K'), + ), + rank = 1, + shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", + longDesc = u""" T range: 1350-2100 K M. Rohrig, E.L. Petersen, D.F. Davidson, R.K. Hanson, Int. J. Chem. Kin., 1997, 29(7), 483-493, doi: 10.1002/(SICI)1097-4601(1997)29:7<483::AID-KIN2>3.0.CO;2-Q @@ -62,13 +79,20 @@ ) entry( - index = 5, - label = "CH3CH2OO = CH3CH2O + O", - degeneracy = 1, - kinetics = Arrhenius(A=(2.98e15, 's^-1'), n=-0.09, Ea=(61600, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')), - rank = 3, - shortDesc = u"""CBS-Q//B3LYP/6-31G(d,p) calculation""", - longDesc = + index = 3, + label = "CH3CH2OO = CH3CH2O + O", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.98e+15, 's^-1'), + n = -0.09, + Ea = (61600, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-Q//B3LYP/6-31G(d,p) calculation""", + longDesc = u""" From Detailed Kinetics and Thermochemistry of C2H5+O2: Reaction Kinetics of the Chemically-Activated and Stabilized CH3CH2OO Adduct @@ -80,3 +104,4 @@ 6-31G(d,p) level of theory' """, ) + From 2ca4b3b57dfa66d9e26ba36fe3b922b60b44c7b7 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Thu, 14 Jun 2018 14:57:35 -0400 Subject: [PATCH 134/203] rank update Birad_recombination --- .../families/Birad_recombination/groups.py | 577 +++++++++--------- .../families/Birad_recombination/rules.py | 10 +- 2 files changed, 294 insertions(+), 293 deletions(-) diff --git a/input/kinetics/families/Birad_recombination/groups.py b/input/kinetics/families/Birad_recombination/groups.py index b84e5e7564..76674a9d14 100644 --- a/input/kinetics/families/Birad_recombination/groups.py +++ b/input/kinetics/families/Birad_recombination/groups.py @@ -11,23 +11,24 @@ reverse = "Ring_Open" +reversible = True recipe(actions=[ ['FORM_BOND', '*1', 1, '*2'], ['LOSE_RADICAL', '*1', '1'], ['LOSE_RADICAL', '*2', '1'], ]) +boundaryAtoms = ["*1", "*2"] + entry( - index = 1, + index = 0, label = "Rn", group = "OR{R3, R4, R5, R6, R7, R8}", kinetics = None, ) -boundaryAtoms = ["*1", "*2"] - entry( - index = 2, + index = 1, label = "Y_rad_out", group = """ @@ -37,7 +38,7 @@ ) entry( - index = 3, + index = 2, label = "Ypri_rad_out", group = """ @@ -47,392 +48,392 @@ ) entry( - index = 4, + index = 3, label = "R3", group = """ 1 *1 R!H u1 {2,[S,D]} -2 *3 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 px c0 {1,[S,D]} {3,[S,D]} +2 *3 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {1,[S,D]} {3,[S,D]} 3 *2 R!H u1 {2,[S,D]} """, kinetics = None, ) entry( - index = 5, + index = 4, label = "R3_SS", group = """ 1 *1 R!H u1 {2,S} -2 *3 [Cs,Cd,CO,CS,O2s,S2s] u0 px c0 {1,S} {3,S} +2 *3 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {1,S} {3,S} 3 *2 R!H u1 {2,S} """, kinetics = None, ) entry( - index = 6, + index = 5, label = "R3_SD", group = """ 1 *1 R!H u1 {2,S} -2 *3 Cd u0 px c0 {1,S} {3,D} +2 *3 Cd u0 c0 {1,S} {3,D} 3 *2 R!H u1 {2,D} """, kinetics = None, ) entry( - index = 7, + index = 6, label = "R4", group = """ 1 *1 R!H u1 {2,[S,D]} -2 *3 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 px c0 {1,[S,D]} {3,[S,D]} -3 *4 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 px c0 {2,[S,D]} {4,[S,D]} +2 *3 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {1,[S,D]} {3,[S,D]} +3 *4 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {2,[S,D]} {4,[S,D]} 4 *2 R!H u1 {3,[S,D]} """, kinetics = None, ) entry( - index = 8, + index = 7, label = "R4_SSS", group = """ 1 *1 R!H u1 {2,S} -2 *3 [Cs,Cd,CO,CS,O2s,S2s] u0 px c0 {1,S} {3,S} -3 *4 [Cs,Cd,CO,CS,O2s,S2s] u0 px c0 {2,S} {4,S} +2 *3 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {1,S} {3,S} +3 *4 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {2,S} {4,S} 4 *2 R!H u1 {3,S} """, kinetics = None, ) entry( - index = 9, + index = 8, label = "R4_SSD", group = """ 1 *1 R!H u1 {2,S} -2 *3 [Cs,Cd,CO,CS,O2s,S2s] u0 px c0 {1,S} {3,S} -3 *4 Cd u0 px c0 {2,S} {4,D} +2 *3 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {1,S} {3,S} +3 *4 Cd u0 c0 {2,S} {4,D} 4 *2 R!H u1 {3,D} """, kinetics = None, ) entry( - index = 10, + index = 9, label = "R4_SDS", group = """ 1 *1 R!H u1 {2,S} -2 *3 Cd u0 px c0 {1,S} {3,D} -3 *4 Cd u0 px c0 {2,D} {4,S} +2 *3 Cd u0 c0 {1,S} {3,D} +3 *4 Cd u0 c0 {2,D} {4,S} 4 *2 R!H u1 {3,S} """, kinetics = None, ) entry( - index = 11, + index = 10, label = "R4_DSD", group = """ 1 *1 R!H u1 {2,D} -2 *3 Cd u0 px c0 {1,D} {3,S} -3 *4 Cd u0 px c0 {2,S} {4,D} +2 *3 Cd u0 c0 {1,D} {3,S} +3 *4 Cd u0 c0 {2,S} {4,D} 4 *2 R!H u1 {3,D} """, kinetics = None, ) entry( - index = 12, + index = 11, label = "R5", group = """ 1 *1 R!H u1 {2,[S,D]} -2 *3 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 px c0 {1,[S,D]} {3,[S,D]} -3 *5 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 px c0 {2,[S,D]} {4,[S,D]} -4 *4 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 px c0 {3,[S,D]} {5,[S,D]} +2 *3 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {1,[S,D]} {3,[S,D]} +3 *5 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {2,[S,D]} {4,[S,D]} +4 *4 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {3,[S,D]} {5,[S,D]} 5 *2 R!H u1 {4,[S,D]} """, kinetics = None, ) entry( - index = 13, + index = 12, label = "R5_SSSS", group = """ 1 *1 R!H u1 {2,S} -2 *3 [Cs,Cd,CO,CS,O2s,S2s] u0 px c0 {1,S} {3,S} -3 *5 [Cs,Cd,CO,CS,O2s,S2s] u0 px c0 {2,S} {4,S} -4 *4 [Cs,Cd,CO,CS,O2s,S2s] u0 px c0 {3,S} {5,S} +2 *3 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {1,S} {3,S} +3 *5 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {2,S} {4,S} +4 *4 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {3,S} {5,S} 5 *2 R!H u1 {4,S} """, kinetics = None, ) entry( - index = 14, + index = 13, label = "R5_SSSD", group = """ 1 *1 R!H u1 {2,S} -2 *3 [Cs,Cd,CO,CS,O2s,S2s] u0 px c0 {1,S} {3,S} -3 *5 [Cs,Cd,CO,CS,O2s,S2s] u0 px c0 {2,S} {4,S} -4 *4 Cd u0 px c0 {3,S} {5,D} +2 *3 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {1,S} {3,S} +3 *5 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {2,S} {4,S} +4 *4 Cd u0 c0 {3,S} {5,D} 5 *2 R!H u1 {4,D} """, kinetics = None, ) entry( - index = 15, + index = 14, label = "R5_SSDS", group = """ 1 *1 R!H u1 {2,S} -2 *3 [Cs,Cd,CO,CS,O2s,S2s] u0 px c0 {1,S} {3,S} -3 *5 Cd u0 px c0 {2,S} {4,D} -4 *4 Cd u0 px c0 {3,D} {5,S} +2 *3 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {1,S} {3,S} +3 *5 Cd u0 c0 {2,S} {4,D} +4 *4 Cd u0 c0 {3,D} {5,S} 5 *2 R!H u1 {4,S} """, kinetics = None, ) entry( - index = 16, + index = 15, label = "R5_SDSD", group = """ 1 *1 R!H u1 {2,S} -2 *3 Cd u0 px c0 {1,S} {3,D} -3 *5 Cd u0 px c0 {2,D} {4,S} -4 *4 Cd u0 px c0 {3,S} {5,D} +2 *3 Cd u0 c0 {1,S} {3,D} +3 *5 Cd u0 c0 {2,D} {4,S} +4 *4 Cd u0 c0 {3,S} {5,D} 5 *2 R!H u1 {4,D} """, kinetics = None, ) entry( - index = 17, + index = 16, label = "R5_DSSD", group = """ 1 *1 R!H u1 {2,D} -2 *3 Cd u0 px c0 {1,D} {3,S} -3 *5 [Cs,Cd,CO,CS,O2s,S2s] u0 px c0 {2,S} {4,S} -4 *4 Cd u0 px c0 {3,S} {5,D} +2 *3 Cd u0 c0 {1,D} {3,S} +3 *5 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {2,S} {4,S} +4 *4 Cd u0 c0 {3,S} {5,D} 5 *2 R!H u1 {4,D} """, kinetics = None, ) entry( - index = 18, + index = 17, label = "R6", group = """ 1 *1 R!H u1 {2,[S,D]} -2 *3 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 px c0 {1,[S,D]} {3,[S,D]} -3 *5 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 px c0 {2,[S,D]} {4,[S,D]} -4 *6 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 px c0 {3,[S,D]} {5,[S,D]} -5 *4 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 px c0 {4,[S,D]} {6,[S,D]} +2 *3 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {1,[S,D]} {3,[S,D]} +3 *5 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {2,[S,D]} {4,[S,D]} +4 *6 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {3,[S,D]} {5,[S,D]} +5 *4 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {4,[S,D]} {6,[S,D]} 6 *2 R!H u1 {5,[S,D]} """, kinetics = None, ) entry( - index = 19, + index = 18, label = "R6_SSSSS", group = """ 1 *1 R!H u1 {2,S} -2 *3 [Cs,Cd,CO,CS,O2s,S2s] u0 px c0 {1,S} {3,S} -3 *5 [Cs,Cd,CO,CS,O2s,S2s] u0 px c0 {2,S} {4,S} -4 *6 [Cs,Cd,CO,CS,O2s,S2s] u0 px c0 {3,S} {5,S} -5 *4 [Cs,Cd,CO,CS,O2s,S2s] u0 px c0 {4,S} {6,S} +2 *3 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {1,S} {3,S} +3 *5 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {2,S} {4,S} +4 *6 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {3,S} {5,S} +5 *4 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {4,S} {6,S} 6 *2 R!H u1 {5,S} """, kinetics = None, ) entry( - index = 20, + index = 19, label = "R6_SSSSD", group = """ 1 *1 R!H u1 {2,S} -2 *3 [Cs,Cd,CO,CS,O2s,S2s] u0 px c0 {1,S} {3,S} -3 *5 [Cs,Cd,CO,CS,O2s,S2s] u0 px c0 {2,S} {4,S} -4 *6 [Cs,Cd,CO,CS,O2s,S2s] u0 px c0 {3,S} {5,S} -5 *4 Cd u0 px c0 {4,S} {6,D} +2 *3 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {1,S} {3,S} +3 *5 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {2,S} {4,S} +4 *6 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {3,S} {5,S} +5 *4 Cd u0 c0 {4,S} {6,D} 6 *2 R!H u1 {5,D} """, kinetics = None, ) entry( - index = 21, + index = 20, label = "R6_SSSDS", group = """ 1 *1 R!H u1 {2,S} -2 *3 [Cs,Cd,CO,CS,O2s,S2s] u0 px c0 {1,S} {3,S} -3 *5 [Cs,Cd,CO,CS,O2s,S2s] u0 px c0 {2,S} {4,S} -4 *6 Cd u0 px c0 {3,S} {5,D} -5 *4 Cd u0 px c0 {4,D} {6,S} +2 *3 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {1,S} {3,S} +3 *5 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {2,S} {4,S} +4 *6 Cd u0 c0 {3,S} {5,D} +5 *4 Cd u0 c0 {4,D} {6,S} 6 *2 R!H u1 {5,S} """, kinetics = None, ) entry( - index = 22, + index = 21, label = "R6_SSDSS", group = """ 1 *1 R!H u1 {2,S} -2 *3 [Cs,Cd,CO,CS,O2s,S2s] u0 px c0 {1,S} {3,S} -3 *5 Cd u0 px c0 {2,S} {4,D} -4 *6 Cd u0 px c0 {3,D} {5,S} -5 *4 [Cs,Cd,CO,CS,O2s,S2s] u0 px c0 {4,S} {6,S} +2 *3 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {1,S} {3,S} +3 *5 Cd u0 c0 {2,S} {4,D} +4 *6 Cd u0 c0 {3,D} {5,S} +5 *4 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {4,S} {6,S} 6 *2 R!H u1 {5,S} """, kinetics = None, ) entry( - index = 23, + index = 22, label = "R6_SSDSD", group = """ 1 *1 R!H u1 {2,S} -2 *3 [Cs,Cd,CO,CS,O2s,S2s] u0 px c0 {1,S} {3,S} -3 *5 Cd u0 px c0 {2,S} {4,D} -4 *6 Cd u0 px c0 {3,D} {5,S} -5 *4 Cd u0 px c0 {4,S} {6,D} +2 *3 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {1,S} {3,S} +3 *5 Cd u0 c0 {2,S} {4,D} +4 *6 Cd u0 c0 {3,D} {5,S} +5 *4 Cd u0 c0 {4,S} {6,D} 6 *2 R!H u1 {5,D} """, kinetics = None, ) entry( - index = 24, + index = 23, label = "R6_SDSDS", group = """ 1 *1 R!H u1 {2,S} -2 *3 Cd u0 px c0 {1,S} {3,D} -3 *5 Cd u0 px c0 {2,D} {4,S} -4 *6 Cd u0 px c0 {3,S} {5,D} -5 *4 Cd u0 px c0 {4,D} {6,S} +2 *3 Cd u0 c0 {1,S} {3,D} +3 *5 Cd u0 c0 {2,D} {4,S} +4 *6 Cd u0 c0 {3,S} {5,D} +5 *4 Cd u0 c0 {4,D} {6,S} 6 *2 R!H u1 {5,S} """, kinetics = None, ) entry( - index = 25, + index = 24, label = "R6_SDSSD", group = """ 1 *1 R!H u1 {2,S} -2 *3 Cd u0 px c0 {1,S} {3,D} -3 *5 Cd u0 px c0 {2,D} {4,S} -4 *6 [Cs,Cd,CO,CS,O2s,S2s] u0 px c0 {3,S} {5,S} -5 *4 Cd u0 px c0 {4,S} {6,D} +2 *3 Cd u0 c0 {1,S} {3,D} +3 *5 Cd u0 c0 {2,D} {4,S} +4 *6 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {3,S} {5,S} +5 *4 Cd u0 c0 {4,S} {6,D} 6 *2 R!H u1 {5,D} """, kinetics = None, ) entry( - index = 26, + index = 25, label = "R6_DSSSD", group = """ 1 *1 R!H u1 {2,D} -2 *3 Cd u0 px c0 {1,D} {3,S} -3 *5 [Cs,Cd,CO,CS,O2s,S2s] u0 px c0 {2,S} {4,S} -4 *6 [Cs,Cd,CO,CS,O2s,S2s] u0 px c0 {3,S} {5,S} -5 *4 Cd u0 px c0 {4,S} {6,D} +2 *3 Cd u0 c0 {1,D} {3,S} +3 *5 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {2,S} {4,S} +4 *6 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {3,S} {5,S} +5 *4 Cd u0 c0 {4,S} {6,D} 6 *2 R!H u1 {5,D} """, kinetics = None, ) entry( - index = 27, + index = 26, label = "R6_DSDSD", group = """ 1 *1 R!H u1 {2,D} -2 *3 Cd u0 px c0 {1,D} {3,S} -3 *5 Cd u0 px c0 {2,S} {4,D} -4 *6 Cd u0 px c0 {3,D} {5,S} -5 *4 Cd u0 px c0 {4,S} {6,D} +2 *3 Cd u0 c0 {1,D} {3,S} +3 *5 Cd u0 c0 {2,S} {4,D} +4 *6 Cd u0 c0 {3,D} {5,S} +5 *4 Cd u0 c0 {4,S} {6,D} 6 *2 R!H u1 {5,D} """, kinetics = None, ) entry( - index = 28, + index = 27, label = "R7", group = """ 1 *1 R!H u1 {2,[S,D]} -2 *3 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 px c0 {1,[S,D]} {3,[S,D]} -3 *5 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 px c0 {2,[S,D]} {4,[S,D]} -4 *6 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 px c0 {3,[S,D]} {5,[S,D]} -5 *7 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 px c0 {4,[S,D]} {6,[S,D]} -6 *4 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 px c0 {5,[S,D]} {7,[S,D]} +2 *3 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {1,[S,D]} {3,[S,D]} +3 *5 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {2,[S,D]} {4,[S,D]} +4 *6 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {3,[S,D]} {5,[S,D]} +5 *7 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {4,[S,D]} {6,[S,D]} +6 *4 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {5,[S,D]} {7,[S,D]} 7 *2 R!H u1 {6,[S,D]} """, kinetics = None, ) entry( - index = 29, + index = 28, label = "R8", group = """ 1 *1 R!H u1 {2,[S,D]} -2 *3 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 px c0 {1,[S,D]} {3,[S,D]} -3 *5 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 px c0 {2,[S,D]} {4,[S,D]} -4 *6 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 px c0 {3,[S,D]} {5,[S,D]} -5 *7 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 px c0 {4,[S,D]} {6,[S,D]} -6 *8 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 px c0 {5,[S,D]} {7,[S,D]} -7 *4 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 px c0 {6,[S,D]} {8,[S,D]} +2 *3 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {1,[S,D]} {3,[S,D]} +3 *5 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {2,[S,D]} {4,[S,D]} +4 *6 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {3,[S,D]} {5,[S,D]} +5 *7 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {4,[S,D]} {6,[S,D]} +6 *8 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {5,[S,D]} {7,[S,D]} +7 *4 [Cs,Cd,CO,CS,O2s,S2s,N3s] u0 c0 {6,[S,D]} {8,[S,D]} 8 *2 R!H u1 {7,[S,D]} """, kinetics = None, ) entry( - index = 30, + index = 29, label = "R8_SSSSSSS", group = """ 1 *1 R!H u1 {2,S} -2 *3 [Cs,Cd,CO,CS,O2s,S2s] u0 px c0 {1,S} {3,S} -3 *5 [Cs,Cd,CO,CS,O2s,S2s] u0 px c0 {2,S} {4,S} -4 *6 [Cs,Cd,CO,CS,O2s,S2s] u0 px c0 {3,S} {5,S} -5 *7 [Cs,Cd,CO,CS,O2s,S2s] u0 px c0 {4,S} {6,S} -6 *8 [Cs,Cd,CO,CS,O2s,S2s] u0 px c0 {5,S} {7,S} -7 *4 [Cs,Cd,CO,CS,O2s,S2s] u0 px c0 {6,S} {8,S} +2 *3 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {1,S} {3,S} +3 *5 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {2,S} {4,S} +4 *6 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {3,S} {5,S} +5 *7 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {4,S} {6,S} +6 *8 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {5,S} {7,S} +7 *4 [Cs,Cd,CO,CS,O2s,S2s] u0 c0 {6,S} {8,S} 8 *2 R!H u1 {7,S} """, kinetics = None, ) entry( - index = 82, + index = 30, label = "O_rad", group = """ @@ -442,7 +443,7 @@ ) entry( - index = 83, + index = 31, label = "S_rad", group = """ @@ -452,7 +453,7 @@ ) entry( - index = 34, + index = 32, label = "Cdsingle_rad_out", group = """ @@ -463,40 +464,40 @@ ) entry( - index = 35, - label = "CdsingleH_rad_out", + index = 33, + label = "CdsingleDe_rad_out", group = """ -1 *1 Cd u1 {2,S} -2 H u0 {1,S} +1 *1 Cd u1 {2,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( - index = 36, + index = 34, label = "CdsingleND_rad_out", group = """ -1 *1 Cd u1 {2,S} +1 *1 Cd u1 {2,S} 2 [Cs,O2s,S2s] u0 {1,S} """, kinetics = None, ) entry( - index = 37, - label = "CdsingleDe_rad_out", + index = 35, + label = "CdsingleH_rad_out", group = """ -1 *1 Cd u1 {2,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *1 Cd u1 {2,S} +2 H u0 {1,S} """, kinetics = None, ) entry( - index = 38, + index = 36, label = "C_rad_out_single", group = """ @@ -508,79 +509,7 @@ ) entry( - index = 39, - label = "C_rad_out_2H", - group = -""" -1 *1 C u1 {2,S} {3,S} -2 H u0 {1,S} -3 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 40, - label = "C_rad_out_1H", - group = -""" -1 *1 C u1 {2,S} {3,S} -2 H u0 {1,S} -3 R!H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 41, - label = "C_rad_out_H/NonDeC", - group = -""" -1 *1 C u1 {2,S} {3,S} -2 H u0 {1,S} -3 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 42, - label = "C_rad_out_H/NonDeO", - group = -""" -1 *1 C u1 {2,S} {3,S} -2 H u0 {1,S} -3 O u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 43, - label = "C_rad_out_H/NonDeS", - group = -""" -1 *1 C u1 {2,S} {3,S} -2 H u0 {1,S} -3 S u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 44, - label = "C_rad_out_H/OneDe", - group = -""" -1 *1 C u1 {2,S} {3,S} -2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 45, + index = 37, label = "C_rad_out_noH", group = """ @@ -592,11 +521,11 @@ ) entry( - index = 46, + index = 38, label = "C_rad_out_NonDe", group = """ -1 *1 C u1 {2,S} {3,S} +1 *1 C u1 {2,S} {3,S} 2 [Cs,O2s,S2s] u0 {1,S} 3 [Cs,O2s,S2s] u0 {1,S} """, @@ -604,7 +533,7 @@ ) entry( - index = 47, + index = 39, label = "C_rad_out_Cs2", group = """ @@ -616,11 +545,11 @@ ) entry( - index = 48, + index = 40, label = "C_rad_out_NDMustO", group = """ -1 *1 C u1 {2,S} {3,S} +1 *1 C u1 {2,S} {3,S} 2 O2s u0 {1,S} 3 [Cs,O2s] u0 {1,S} """, @@ -628,7 +557,7 @@ ) entry( - index = 49, + index = 41, label = "C_rad_out_NDMustS", group = """ @@ -640,19 +569,19 @@ ) entry( - index = 50, + index = 42, label = "C_rad_out_OneDe", group = """ 1 *1 C u1 {2,S} {3,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 [Cs,O2s,S2s] u0 {1,S} +3 [Cs,O2s,S2s] u0 {1,S} """, kinetics = None, ) entry( - index = 51, + index = 43, label = "C_rad_out_OneDe/Cs", group = """ @@ -664,7 +593,7 @@ ) entry( - index = 52, + index = 44, label = "C_rad_out_OneDe/O", group = """ @@ -676,7 +605,7 @@ ) entry( - index = 53, + index = 45, label = "C_rad_out_OneDe/S", group = """ @@ -688,7 +617,7 @@ ) entry( - index = 54, + index = 46, label = "C_rad_out_TwoDe", group = """ @@ -700,155 +629,155 @@ ) entry( - index = 55, - label = "Opri_rad", + index = 47, + label = "C_rad_out_1H", group = """ -1 *2 O2s u1 +1 *1 C u1 {2,S} {3,S} +2 H u0 {1,S} +3 R!H u0 {1,S} """, kinetics = None, ) entry( - index = 56, - label = "Spri_rad", + index = 48, + label = "C_rad_out_H/NonDeC", group = """ -1 *2 S2s u1 +1 *1 C u1 {2,S} {3,S} +2 H u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 61, - label = "Cdsinglepri_rad_out", + index = 49, + label = "C_rad_out_H/NonDeO", group = """ -1 *2 Cd u1 {2,S} -2 R u0 {1,S} +1 *1 C u1 {2,S} {3,S} +2 H u0 {1,S} +3 O u0 {1,S} """, kinetics = None, ) entry( - index = 62, - label = "CdsinglepriH_rad_out", + index = 50, + label = "C_rad_out_H/NonDeS", group = """ -1 *2 Cd u1 {2,S} -2 H u0 {1,S} +1 *1 C u1 {2,S} {3,S} +2 H u0 {1,S} +3 S u0 {1,S} """, kinetics = None, ) entry( - index = 63, - label = "CdsinglepriND_rad_out", + index = 51, + label = "C_rad_out_H/OneDe", group = """ -1 *2 Cd u1 {2,S} -2 [Cs,O2s,S2s] u0 {1,S} +1 *1 C u1 {2,S} {3,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( - index = 64, - label = "CdsinglepriDe_rad_out", + index = 52, + label = "C_rad_out_2H", group = """ -1 *2 Cd u1 {2,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *1 C u1 {2,S} {3,S} +2 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 65, - label = "Cpri_rad_out_single", + index = 53, + label = "Opri_rad", group = """ -1 *2 C u1 {2,S} {3,S} -2 R u0 {1,S} -3 R u0 {1,S} +1 *2 O2s u1 """, kinetics = None, ) entry( - index = 66, - label = "Cpri_rad_out_2H", + index = 54, + label = "Spri_rad", group = """ -1 *2 C u1 {2,S} {3,S} -2 H u0 {1,S} -3 H u0 {1,S} +1 *2 S2s u1 """, kinetics = None, ) entry( - index = 67, - label = "Cpri_rad_out_1H", + index = 55, + label = "Cdsinglepri_rad_out", group = """ -1 *2 C u1 {2,S} {3,S} -2 H u0 {1,S} -3 R!H u0 {1,S} +1 *2 Cd u1 {2,S} +2 R u0 {1,S} """, kinetics = None, ) entry( - index = 68, - label = "Cpri_rad_out_H/NonDeC", + index = 56, + label = "CdsinglepriH_rad_out", group = """ -1 *2 C u1 {2,S} {3,S} +1 *2 Cd u1 {2,S} 2 H u0 {1,S} -3 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 69, - label = "Cpri_rad_out_H/NonDeO", + index = 57, + label = "CdsinglepriND_rad_out", group = """ -1 *2 C u1 {2,S} {3,S} -2 H u0 {1,S} -3 O2s u0 {1,S} +1 *2 Cd u1 {2,S} +2 [Cs,O2s,S2s] u0 {1,S} """, kinetics = None, ) entry( - index = 70, - label = "Cpri_rad_out_H/NonDeS", + index = 58, + label = "CdsinglepriDe_rad_out", group = """ -1 *2 C u1 {2,S} {3,S} -2 H u0 {1,S} -3 S2s u0 {1,S} +1 *2 Cd u1 {2,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( - index = 71, - label = "Cpri_rad_out_H/OneDe", + index = 59, + label = "Cpri_rad_out_single", group = """ -1 *2 C u1 {2,S} {3,S} -2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *2 C u1 {2,S} {3,S} +2 R u0 {1,S} +3 R u0 {1,S} """, kinetics = None, ) entry( - index = 72, + index = 60, label = "Cpri_rad_out_noH", group = """ @@ -860,7 +789,7 @@ ) entry( - index = 73, + index = 61, label = "Cpri_rad_out_NonDe", group = """ @@ -872,7 +801,7 @@ ) entry( - index = 74, + index = 62, label = "Cpri_rad_out_Cs2", group = """ @@ -884,11 +813,11 @@ ) entry( - index = 75, + index = 63, label = "Cpri_rad_out_NDMustO", group = """ -1 *2 C u1 {2,S} {3,S} +1 *2 C u1 {2,S} {3,S} 2 O2s u0 {1,S} 3 [Cs,O2s] u0 {1,S} """, @@ -896,7 +825,7 @@ ) entry( - index = 76, + index = 64, label = "Cpri_rad_out_NDMustS", group = """ @@ -908,19 +837,19 @@ ) entry( - index = 77, + index = 65, label = "Cpri_rad_out_OneDe", group = """ 1 *2 C u1 {2,S} {3,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 [Cs,O2s,S2s] u0 {1,S} +3 [Cs,O2s,S2s] u0 {1,S} """, kinetics = None, ) entry( - index = 78, + index = 66, label = "Cpri_rad_out_OneDe/Cs", group = """ @@ -932,19 +861,19 @@ ) entry( - index = 79, + index = 67, label = "Cpri_rad_out_OneDe/O", group = """ 1 *2 C u1 {2,S} {3,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 O2s u0 {1,S} +3 O2s u0 {1,S} """, kinetics = None, ) entry( - index = 80, + index = 68, label = "Cpri_rad_out_OneDe/S", group = """ @@ -956,7 +885,7 @@ ) entry( - index = 81, + index = 69, label = "Cpri_rad_out_TwoDe", group = """ @@ -967,6 +896,78 @@ kinetics = None, ) +entry( + index = 70, + label = "Cpri_rad_out_1H", + group = +""" +1 *2 C u1 {2,S} {3,S} +2 H u0 {1,S} +3 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 71, + label = "Cpri_rad_out_H/NonDeC", + group = +""" +1 *2 C u1 {2,S} {3,S} +2 H u0 {1,S} +3 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 72, + label = "Cpri_rad_out_H/NonDeO", + group = +""" +1 *2 C u1 {2,S} {3,S} +2 H u0 {1,S} +3 O2s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 73, + label = "Cpri_rad_out_H/NonDeS", + group = +""" +1 *2 C u1 {2,S} {3,S} +2 H u0 {1,S} +3 S2s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 74, + label = "Cpri_rad_out_H/OneDe", + group = +""" +1 *2 C u1 {2,S} {3,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 75, + label = "Cpri_rad_out_2H", + group = +""" +1 *2 C u1 {2,S} {3,S} +2 H u0 {1,S} +3 H u0 {1,S} +""", + kinetics = None, +) + tree( """ L1: Rn diff --git a/input/kinetics/families/Birad_recombination/rules.py b/input/kinetics/families/Birad_recombination/rules.py index 9d97da0bde..696a1f877c 100644 --- a/input/kinetics/families/Birad_recombination/rules.py +++ b/input/kinetics/families/Birad_recombination/rules.py @@ -32,7 +32,7 @@ Tmin = (550, 'K'), Tmax = (650, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""[186] Benson et al.""", longDesc = u""" @@ -60,7 +60,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""[x] Sirjean et al.""", longDesc = u""" @@ -85,7 +85,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""[x] Sirjean et al.""", longDesc = u""" @@ -112,7 +112,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""[x] Sirjean et al.""", ) @@ -127,7 +127,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""A.G. Vandeputte""", ) From 5eb8ab52972df52e8644091240dec995b8aa2b54 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Thu, 14 Jun 2018 14:57:49 -0400 Subject: [PATCH 135/203] rank update CO_Disproportionation --- .../families/CO_Disproportionation/groups.py | 611 +++++++++--------- .../families/CO_Disproportionation/rules.py | 1 - .../training/dictionary.txt | 242 ++++--- .../training/reactions.py | 115 +++- 4 files changed, 500 insertions(+), 469 deletions(-) diff --git a/input/kinetics/families/CO_Disproportionation/groups.py b/input/kinetics/families/CO_Disproportionation/groups.py index a968e2c0ce..3e85633cdb 100644 --- a/input/kinetics/families/CO_Disproportionation/groups.py +++ b/input/kinetics/families/CO_Disproportionation/groups.py @@ -18,6 +18,7 @@ reverse = "CO_Addition" +reversible = True recipe(actions=[ ['FORM_BOND', '*1', 1, '*4'], ['BREAK_BOND', '*3', 1, '*4'], @@ -29,23 +30,35 @@ ]) entry( - index = 1, + index = 0, label = "Y_rad_birad_trirad_quadrad", - group ="OR{Y_1centerquadrad, Y_1centertrirad, Y_2centerbirad, Y_1centerbirad, Y_rad}", + group = "OR{Y_1centerquadrad, Y_1centertrirad, Y_2centerbirad, Y_1centerbirad, Y_rad}", + kinetics = None, +) + +entry( + index = 1, + label = "HCO_HCS", + group = +""" +1 *3 C u1 p0 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *2 [O,S2d] u0 p2 c0 {1,D} +""", kinetics = None, ) entry( index = 2, label = "Y_1centerquadrad", - group ="OR{C_quintet, C_triplet}", + group = "OR{C_quintet, C_triplet}", kinetics = None, ) entry( index = 3, label = "C_quintet", - group = + group = """ 1 *1 C u4 p0 """, @@ -55,7 +68,7 @@ entry( index = 4, label = "C_triplet", - group = + group = """ 1 *1 C u2 p1 """, @@ -65,14 +78,14 @@ entry( index = 5, label = "Y_1centertrirad", - group ="OR{N_atom_quartet, N_atom_doublet, CH_quartet, CH_doublet}", + group = "OR{N_atom_quartet, N_atom_doublet, CH_quartet, CH_doublet}", kinetics = None, ) entry( index = 6, label = "N_atom_quartet", - group = + group = """ 1 *1 N u3 p1 """, @@ -82,7 +95,7 @@ entry( index = 7, label = "N_atom_doublet", - group = + group = """ 1 *1 N u1 p2 """, @@ -92,7 +105,7 @@ entry( index = 8, label = "CH_quartet", - group = + group = """ 1 *1 C u3 p0 {2,S} 2 H u0 p0 {1,S} @@ -103,7 +116,7 @@ entry( index = 9, label = "CH_doublet", - group = + group = """ 1 *1 C u1 p1 {2,S} 2 H u0 {1,S} @@ -114,14 +127,14 @@ entry( index = 10, label = "Y_2centerbirad", - group ="OR{O2b, C2b, S2b}", + group = "OR{O2b, C2b, S2b}", kinetics = None, ) entry( index = 11, label = "O2b", - group = + group = """ 1 *1 O u1 {2,S} 2 O u1 {1,S} @@ -132,7 +145,7 @@ entry( index = 12, label = "C2b", - group = + group = """ 1 *1 C u1 {2,T} 2 C u1 {1,T} @@ -143,7 +156,7 @@ entry( index = 13, label = "S2b", - group = + group = """ 1 *1 S u1 {2,S} 2 S u1 {1,S} @@ -154,7 +167,7 @@ entry( index = 14, label = "Y_1centerbirad", - group = + group = """ 1 *1 R!H u2 """, @@ -164,9 +177,9 @@ entry( index = 15, label = "CO_birad_triplet", - group = + group = """ -1 *1 C u2 {2,D} +1 *1 C u2 {2,D} 2 O2d u0 {1,D} """, kinetics = None, @@ -175,7 +188,7 @@ entry( index = 16, label = "O_atom_triplet", - group = + group = """ 1 *1 O u2 """, @@ -183,9 +196,9 @@ ) entry( - index = 505, + index = 17, label = "CS_birad_triplet", - group = + group = """ 1 *1 C u2 {2,D} 2 S2d u0 {1,D} @@ -194,9 +207,9 @@ ) entry( - index = 506, + index = 18, label = "S_atom_triplet", - group = + group = """ 1 *1 S2s u2 p2 """, @@ -204,9 +217,9 @@ ) entry( - index = 17, + index = 19, label = "CH2_triplet", - group = + group = """ 1 *1 C u2 {2,S} {3,S} 2 H u0 {1,S} @@ -216,9 +229,9 @@ ) entry( - index = 18, + index = 20, label = "NH_triplet", - group = + group = """ 1 *1 N3s u2 {2,S} 2 H u0 {1,S} @@ -227,9 +240,9 @@ ) entry( - index = 19, + index = 21, label = "Y_rad", - group = + group = """ 1 *1 R u1 """, @@ -237,9 +250,9 @@ ) entry( - index = 20, + index = 22, label = "H_rad", - group = + group = """ 1 *1 H u1 """, @@ -247,9 +260,9 @@ ) entry( - index = 21, + index = 23, label = "Ct_rad", - group = + group = """ 1 *1 Ct u1 {2,T} 2 R!H u0 {1,T} @@ -258,9 +271,9 @@ ) entry( - index = 22, + index = 24, label = "Ct_rad/Ct", - group = + group = """ 1 *1 Ct u1 {2,T} 2 Ct u0 {1,T} @@ -269,20 +282,20 @@ ) entry( - index = 23, + index = 25, label = "Ct_rad/Nt", - group = + group = """ -1 *1 Ct u1 {2,T} +1 *1 Ct u1 {2,T} 2 [N3t,N5tc] u0 {1,T} """, kinetics = None, ) entry( - index = 24, + index = 26, label = "O_rad", - group = + group = """ 1 *1 O u1 {2,S} 2 R u0 {1,S} @@ -291,9 +304,9 @@ ) entry( - index = 25, + index = 27, label = "O_pri_rad", - group = + group = """ 1 *1 O u1 {2,S} 2 H u0 {1,S} @@ -302,9 +315,9 @@ ) entry( - index = 26, + index = 28, label = "O_sec_rad", - group = + group = """ 1 *1 O u1 {2,S} 2 R!H u0 {1,S} @@ -313,9 +326,9 @@ ) entry( - index = 27, + index = 29, label = "O_rad/NonDeC", - group = + group = """ 1 *1 O u1 {2,S} 2 Cs u0 {1,S} @@ -324,9 +337,9 @@ ) entry( - index = 28, + index = 30, label = "O_rad/NonDeO", - group = + group = """ 1 *1 O u1 {2,S} 2 O u0 {1,S} @@ -335,9 +348,9 @@ ) entry( - index = 29, + index = 31, label = "O_rad/NonDeN", - group = + group = """ 1 *1 O u1 {2,S} 2 N3s u0 {1,S} @@ -346,20 +359,20 @@ ) entry( - index = 30, + index = 32, label = "O_rad/OneDe", - group = + group = """ -1 *1 O u1 {2,S} +1 *1 O u1 {2,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( - index = 31, + index = 33, label = "S_rad", - group = + group = """ 1 *1 S u1 {2,S} 2 R u0 {1,S} @@ -368,9 +381,9 @@ ) entry( - index = 32, + index = 34, label = "S_pri_rad", - group = + group = """ 1 *1 S u1 {2,S} 2 H u0 {1,S} @@ -379,9 +392,9 @@ ) entry( - index = 33, + index = 35, label = "S_sec_rad", - group = + group = """ 1 *1 S u1 {2,S} 2 R!H u0 {1,S} @@ -390,9 +403,9 @@ ) entry( - index = 34, + index = 36, label = "S_rad/NonDeC", - group = + group = """ 1 *1 S u1 {2,S} 2 Cs u0 {1,S} @@ -401,9 +414,9 @@ ) entry( - index = 35, + index = 37, label = "S_rad/NonDeS", - group = + group = """ 1 *1 S u1 {2,S} 2 S u0 {1,S} @@ -412,20 +425,20 @@ ) entry( - index = 36, + index = 38, label = "S_rad/OneDe", - group = + group = """ -1 *1 S u1 {2,S} +1 *1 S u1 {2,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( - index = 37, + index = 39, label = "Cd_rad", - group = + group = """ 1 *1 C u1 {2,D} {3,S} 2 C u0 {1,D} @@ -435,9 +448,9 @@ ) entry( - index = 38, + index = 40, label = "Cd_pri_rad", - group = + group = """ 1 *1 C u1 {2,D} {3,S} 2 C u0 {1,D} @@ -447,9 +460,9 @@ ) entry( - index = 39, + index = 41, label = "Cd_sec_rad", - group = + group = """ 1 *1 C u1 {2,D} {3,S} 2 C u0 {1,D} @@ -459,9 +472,9 @@ ) entry( - index = 40, + index = 42, label = "Cd_rad/NonDeC", - group = + group = """ 1 *1 C u1 {2,D} {3,S} 2 C u0 {1,D} @@ -471,9 +484,9 @@ ) entry( - index = 41, + index = 43, label = "Cd_rad/NonDeN", - group = + group = """ 1 *1 C u1 {2,D} {3,S} 2 C u0 {1,D} @@ -483,9 +496,9 @@ ) entry( - index = 42, + index = 44, label = "Cd_rad/NonDeO", - group = + group = """ 1 *1 C u1 {2,D} {3,S} 2 C u0 {1,D} @@ -495,9 +508,9 @@ ) entry( - index = 42, + index = 45, label = "Cd_rad/NonDeS", - group = + group = """ 1 *1 C u1 {2,D} {3,S} 2 C u0 {1,D} @@ -507,9 +520,9 @@ ) entry( - index = 43, + index = 46, label = "Cd_rad/OneDe", - group = + group = """ 1 *1 C u1 {2,D} {3,S} 2 C u0 {1,D} @@ -519,9 +532,9 @@ ) entry( - index = 44, + index = 47, label = "Cb_rad", - group = + group = """ 1 *1 Cb u1 {2,B} {3,B} 2 [Cb,Cbf] u0 {1,B} @@ -531,9 +544,9 @@ ) entry( - index = 45, + index = 48, label = "CO_rad", - group = + group = """ 1 *1 C u1 {2,D} {3,S} 2 O u0 {1,D} @@ -543,9 +556,9 @@ ) entry( - index = 46, + index = 49, label = "CO_pri_rad", - group = + group = """ 1 *1 C u1 {2,D} {3,S} 2 O u0 {1,D} @@ -555,9 +568,9 @@ ) entry( - index = 47, + index = 50, label = "CO_sec_rad", - group = + group = """ 1 *1 C u1 {2,D} {3,S} 2 O u0 {1,D} @@ -567,9 +580,9 @@ ) entry( - index = 48, + index = 51, label = "CO_rad/NonDe", - group = + group = """ 1 *1 C u1 {2,D} {3,S} 2 O u0 {1,D} @@ -579,9 +592,9 @@ ) entry( - index = 49, + index = 52, label = "CO_rad/OneDe", - group = + group = """ 1 *1 C u1 {2,D} {3,S} 2 O u0 {1,D} @@ -591,9 +604,9 @@ ) entry( - index = 510, + index = 53, label = "CS_rad", - group = + group = """ 1 *1 C u1 {2,D} {3,S} 2 S2d u0 {1,D} @@ -603,9 +616,9 @@ ) entry( - index = 511, + index = 54, label = "CS_pri_rad", - group = + group = """ 1 *1 C u1 {2,D} {3,S} 2 S2d u0 {1,D} @@ -615,9 +628,9 @@ ) entry( - index = 512, + index = 55, label = "CS_sec_rad", - group = + group = """ 1 *1 C u1 {2,D} {3,S} 2 S2d u0 {1,D} @@ -627,9 +640,9 @@ ) entry( - index = 513, + index = 56, label = "CS_rad/NonDe", - group = + group = """ 1 *1 C u1 {2,D} {3,S} 2 S2d u0 {1,D} @@ -639,9 +652,9 @@ ) entry( - index = 514, + index = 57, label = "CS_rad/OneDe", - group = + group = """ 1 *1 C u1 {2,D} {3,S} 2 S2d u0 {1,D} @@ -651,9 +664,9 @@ ) entry( - index = 50, + index = 58, label = "Cs_rad", - group = + group = """ 1 *1 C u1 {2,S} {3,S} {4,S} 2 R u0 {1,S} @@ -664,9 +677,9 @@ ) entry( - index = 51, + index = 59, label = "C_methyl", - group = + group = """ 1 *1 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -677,9 +690,9 @@ ) entry( - index = 52, + index = 60, label = "C_pri_rad", - group = + group = """ 1 *1 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -690,9 +703,9 @@ ) entry( - index = 53, + index = 61, label = "C_rad/H2/Cs", - group = + group = """ 1 *1 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -703,9 +716,9 @@ ) entry( - index = 54, + index = 62, label = "C_rad/H2/Cd", - group = + group = """ 1 *1 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -716,9 +729,9 @@ ) entry( - index = 55, + index = 63, label = "C_rad/H2/Ct", - group = + group = """ 1 *1 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -729,9 +742,9 @@ ) entry( - index = 56, + index = 64, label = "C_rad/H2/Cb", - group = + group = """ 1 *1 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -742,9 +755,9 @@ ) entry( - index = 57, + index = 65, label = "C_rad/H2/CO", - group = + group = """ 1 *1 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -755,9 +768,9 @@ ) entry( - index = 58, + index = 66, label = "C_rad/H2/O", - group = + group = """ 1 *1 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -768,9 +781,9 @@ ) entry( - index = 520, + index = 67, label = "C_rad/H2/CS", - group = + group = """ 1 *1 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -781,9 +794,9 @@ ) entry( - index = 521, + index = 68, label = "C_rad/H2/S", - group = + group = """ 1 *1 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -794,9 +807,9 @@ ) entry( - index = 59, + index = 69, label = "C_rad/H2/N", - group = + group = """ 1 *1 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -807,9 +820,9 @@ ) entry( - index = 60, + index = 70, label = "C_sec_rad", - group = + group = """ 1 *1 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -820,9 +833,9 @@ ) entry( - index = 61, + index = 71, label = "C_rad/H/NonDeC", - group = + group = """ 1 *1 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -833,22 +846,22 @@ ) entry( - index = 62, + index = 72, label = "C_rad/H/NonDeO", - group = + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 O u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 O u0 {1,S} 4 [Cs,O] u0 {1,S} """, kinetics = None, ) entry( - index = 63, + index = 73, label = "C_rad/H/CsO", - group = + group = """ 1 *1 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -859,9 +872,9 @@ ) entry( - index = 64, + index = 74, label = "C_rad/H/O2", - group = + group = """ 1 *1 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -872,9 +885,9 @@ ) entry( - index = 65, + index = 75, label = "C_rad/H/NonDeN", - group = + group = """ 1 *1 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -885,9 +898,9 @@ ) entry( - index = 66, + index = 76, label = "C_rad/H/NonDeS", - group = + group = """ 1 *1 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -898,9 +911,9 @@ ) entry( - index = 67, + index = 77, label = "C_rad/H/CsS", - group = + group = """ 1 *1 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -911,9 +924,9 @@ ) entry( - index = 68, + index = 78, label = "C_rad/H/S2", - group = + group = """ 1 *1 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -924,9 +937,9 @@ ) entry( - index = 530, + index = 79, label = "C_rad/H/SO", - group = + group = """ 1 *1 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} @@ -937,64 +950,64 @@ ) entry( - index = 69, + index = 80, label = "C_rad/H/OneDe", - group = + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cs,O,S,N] u0 {1,S} +4 [Cs,O,S,N] u0 {1,S} """, kinetics = None, ) entry( - index = 70, + index = 81, label = "C_rad/H/OneDeC", - group = + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 71, + index = 82, label = "C_rad/H/OneDeO", - group = + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 O u0 {1,S} +4 O u0 {1,S} """, kinetics = None, ) entry( - index = 72, + index = 83, label = "C_rad/H/OneDeN", - group = + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 N u0 {1,S} +4 N u0 {1,S} """, kinetics = None, ) entry( - index = 73, + index = 84, label = "C_rad/H/TwoDe", - group = + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, @@ -1002,9 +1015,9 @@ ) entry( - index = 74, + index = 85, label = "C_ter_rad", - group = + group = """ 1 *1 C u1 {2,S} {3,S} {4,S} 2 R!H u0 {1,S} @@ -1015,9 +1028,9 @@ ) entry( - index = 75, + index = 86, label = "C_rad/NonDeC", - group = + group = """ 1 *1 C u1 {2,S} {3,S} {4,S} 2 [Cs,O,S] u0 {1,S} @@ -1028,9 +1041,9 @@ ) entry( - index = 76, + index = 87, label = "C_rad/Cs3", - group = + group = """ 1 *1 C u1 {2,S} {3,S} {4,S} 2 Cs u0 {1,S} @@ -1041,9 +1054,9 @@ ) entry( - index = 77, + index = 88, label = "C_rad/NDMustO", - group = + group = """ 1 *1 C u1 {2,S} {3,S} {4,S} 2 O u0 {1,S} @@ -1054,89 +1067,89 @@ ) entry( - index = 78, + index = 89, label = "C_rad/OneDe", - group = + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} +1 *1 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 [Cs,O,S] u0 {1,S} -4 [Cs,O,S] u0 {1,S} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} """, kinetics = None, ) entry( - index = 79, + index = 90, label = "C_rad/Cs2", - group = + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} +1 *1 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 80, + index = 91, label = "C_rad/ODMustO", - group = + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} +1 *1 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 O u0 {1,S} -4 [Cs,O,S] u0 {1,S} +3 O u0 {1,S} +4 [Cs,O,S] u0 {1,S} """, kinetics = None, ) entry( - index = 81, + index = 92, label = "C_rad/TwoDe", - group = + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} +1 *1 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} """, kinetics = None, ) entry( - index = 82, + index = 93, label = "C_rad/Cs", - group = + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} +1 *1 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 83, + index = 94, label = "C_rad/TDMustO", - group = + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} +1 *1 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 O u0 {1,S} +4 O u0 {1,S} """, kinetics = None, ) entry( - index = 84, + index = 95, label = "C_rad/ThreeDe", - group = + group = """ -1 *1 C u1 {2,S} {3,S} {4,S} +1 *1 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} @@ -1145,9 +1158,9 @@ ) entry( - index = 85, + index = 96, label = "N3_rad", - group = + group = """ 1 *1 [N3s,N3d] u1 """, @@ -1155,9 +1168,9 @@ ) entry( - index = 86, + index = 97, label = "N3s_rad", - group = + group = """ 1 *1 N3s u1 """, @@ -1165,9 +1178,9 @@ ) entry( - index = 87, + index = 98, label = "NH2_rad", - group = + group = """ 1 *1 N3s u1 {2,S} {3,S} 2 H u0 {1,S} @@ -1177,9 +1190,9 @@ ) entry( - index = 88, + index = 99, label = "N3s_rad_pri", - group = + group = """ 1 *1 N3s u1 {2,S} {3,S} 2 R!H u0 {1,S} @@ -1189,21 +1202,21 @@ ) entry( - index = 89, + index = 100, label = "N3s_rad/H/NonDe", - group = + group = """ -1 *1 N3s u1 {2,S} {3,S} +1 *1 N3s u1 {2,S} {3,S} 2 [Cs,N3s,O2s] u0 {1,S} -3 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 90, + index = 101, label = "N3s_rad/H/NonDeC", - group = + group = """ 1 *1 N3s u1 {2,S} {3,S} 2 Cs u0 {1,S} @@ -1213,21 +1226,21 @@ ) entry( - index = 91, + index = 102, label = "N3s_rad/H/NonDeO", - group = + group = """ 1 *1 N3s u1 {2,S} {3,S} -2 O2s u0 {1,S} +2 O2s u0 {1,S} 3 H u0 {1,S} """, kinetics = None, ) entry( - index = 92, + index = 103, label = "N3s_rad/H/NonDeN", - group = + group = """ 1 *1 N3s u1 {2,S} {3,S} 2 N3s u0 {1,S} @@ -1237,21 +1250,21 @@ ) entry( - index = 93, + index = 104, label = "N3s_rad/H/OneDe", - group = + group = """ -1 *1 N3s u1 {2,S} {3,S} +1 *1 N3s u1 {2,S} {3,S} 2 [Cd,Ct,Cb,CO,CS,CS,N3d,N5dc] u0 {1,S} -3 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 94, + index = 105, label = "N3s_rad_sec", - group = + group = """ 1 *1 N3s u1 {2,S} {3,S} 2 R!H u0 {1,S} @@ -1261,11 +1274,11 @@ ) entry( - index = 95, + index = 106, label = "N3s_rad/NonDe2", - group = + group = """ -1 *1 N3s u1 {2,S} {3,S} +1 *1 N3s u1 {2,S} {3,S} 2 [Cs,N3s,O2s] u0 {1,S} 3 [Cs,N3s,O2s] u0 {1,S} """, @@ -1273,23 +1286,23 @@ ) entry( - index = 96, + index = 107, label = "N3s_rad/OneDe", - group = + group = """ -1 *1 N3s u1 {2,S} {3,S} +1 *1 N3s u1 {2,S} {3,S} 2 [Cd,Ct,Cb,CO,CS,CS,N3d,N5dc] u0 {1,S} -3 [Cs,N3s,O2s] u0 {1,S} +3 [Cs,N3s,O2s] u0 {1,S} """, kinetics = None, ) entry( - index = 97, + index = 108, label = "N3s_rad/TwoDe", - group = + group = """ -1 *1 N3s u1 {2,S} {3,S} +1 *1 N3s u1 {2,S} {3,S} 2 [Cd,Ct,Cb,CO,CS,CS,N3d,N5dc] u0 {1,S} 3 [Cd,Ct,Cb,CO,CS,CS,N3d,N5dc] u0 {1,S} """, @@ -1297,9 +1310,9 @@ ) entry( - index = 98, + index = 109, label = "N3d_rad", - group = + group = """ 1 *1 N3d u1 """, @@ -1307,9 +1320,9 @@ ) entry( - index = 99, + index = 110, label = "N3d_rad/C", - group = + group = """ 1 *1 N3d u1 {2,D} 2 C u0 {1,D} @@ -1318,20 +1331,20 @@ ) entry( - index = 100, + index = 111, label = "N3d_rad/O", - group = + group = """ 1 *1 N3d u1 {2,D} -2 O2d u0 {1,D} +2 O2d u0 {1,D} """, kinetics = None, ) entry( - index = 101, + index = 112, label = "N3d_rad/N", - group = + group = """ 1 *1 N3d u1 {2,D} 2 N u0 {1,D} @@ -1340,9 +1353,9 @@ ) entry( - index = 540, + index = 113, label = "N3d_rad/S", - group = + group = """ 1 *1 N3d u1 {2,D} 2 S2d u0 {1,D} @@ -1351,9 +1364,9 @@ ) entry( - index = 102, + index = 114, label = "N5_rad", - group = + group = """ 1 *1 [N5sc,N5dc,N5t,N5tc,N5b] u1 """, @@ -1361,9 +1374,9 @@ ) entry( - index = 103, + index = 115, label = "N5s_rad", - group = + group = """ 1 *1 N5sc u1 p0 """, @@ -1371,44 +1384,32 @@ ) entry( - index = 104, + index = 116, label = "N5dc_rad", - group = + group = """ -1 *1 N5dc u1 p0 c+1 {2,D} {3,S} -2 R!H u0 px c0 {1,D} -3 [C2sc,N1sc,O0sc,S0sc,S2sc,S2dc,S4dc,S4tdc,S6sc,S6dc,S6tdc] u0 px c-1 {1,S} +1 *1 N5dc u1 p0 c+1 {2,D} {3,S} +2 R!H u0 c0 {1,D} +3 [C2sc,N1sc,O0sc,S0sc,S2sc,S2dc,S4dc,S4tdc,S6sc,S6dc,S6tdc] u0 c-1 {1,S} """, kinetics = None, ) entry( - index = 105, + index = 117, label = "N5t_rad", - group = -""" -1 *1 N5tc u1 p0 cx {2,T} -2 R!H ux px cx {1,T} -""", - kinetics = None, -) - -entry( - index = 501, - label = "HCO_HCS", - group = + group = """ -1 *3 C u1 p0 c0 {2,S} {3,D} -2 *4 H u0 p0 c0 {1,S} -3 *2 [O,S2d] u0 p2 c0 {1,D} +1 *1 N5tc u1 p0 {2,T} +2 R!H ux {1,T} """, kinetics = None, ) entry( - index = 502, + index = 118, label = "HCO", - group = + group = """ 1 *3 C u1 p0 c0 {2,S} {3,D} 2 *4 H u0 p0 c0 {1,S} @@ -1418,9 +1419,9 @@ ) entry( - index = 503, + index = 119, label = "HCS", - group = + group = """ 1 *3 C u1 p0 c0 {2,S} {3,D} 2 *4 H u0 p0 c0 {1,S} @@ -1556,7 +1557,7 @@ forbidden( label = "O2d", - group = + group = """ 1 *2 O u0 {2,D} 2 *3 O u0 {1,D} @@ -1570,7 +1571,7 @@ forbidden( label = "OS_XH_birad_singlet", - group = + group = """ 1 *3 [O,S] u0 p3 {2,[S,D,T]} 2 *2 R!H ux {1,[S,D,T]} {3,S} @@ -1585,7 +1586,7 @@ forbidden( label = "O_Orad", - group = + group = """ 1 *2 O u0 {2,S} {3,S} 2 *3 O u1 {1,S} @@ -1599,12 +1600,12 @@ ) forbidden( - label = "XH_birad_singlet", - group = + label = "XH_N_birad_singlet", + group = """ -1 *3 [C,Si] u0 p1 {2,[S,D,T]} -2 *2 R!H ux {1,[S,D,T]} {3,S} -3 *4 H u0 {2,S} +1 *3 N u0 p2 {2,[S,D]} +2 *2 R!H ux {1,[S,D]} {3,S} +3 *4 H u0 {2,S} """, shortDesc = u"""""", longDesc = @@ -1614,12 +1615,12 @@ ) forbidden( - label = "XH_quadrad_singlet", - group = + label = "XH_birad_singlet", + group = """ -1 *3 [C,Si] u0 p2 {2,[S,D,T]} -2 *2 R!H ux {1,[S,D,T]} {3,S} -3 *4 H u0 {2,S} +1 *3 [C,Si] u0 p1 {2,[S,D,T]} +2 *2 R!H ux {1,[S,D,T]} {3,S} +3 *4 H u0 {2,S} """, shortDesc = u"""""", longDesc = @@ -1629,12 +1630,12 @@ ) forbidden( - label = "XH_N_birad_singlet", - group = + label = "XH_quadrad_singlet", + group = """ -1 *3 N u0 p2 {2,[S,D]} -2 *2 R!H ux {1,[S,D]} {3,S} -3 *4 H u0 {2,S} +1 *3 [C,Si] u0 p2 {2,[S,D,T]} +2 *2 R!H ux {1,[S,D,T]} {3,S} +3 *4 H u0 {2,S} """, shortDesc = u"""""", longDesc = diff --git a/input/kinetics/families/CO_Disproportionation/rules.py b/input/kinetics/families/CO_Disproportionation/rules.py index 14bf5936e7..6852fc3342 100644 --- a/input/kinetics/families/CO_Disproportionation/rules.py +++ b/input/kinetics/families/CO_Disproportionation/rules.py @@ -6,7 +6,6 @@ longDesc = u""" """ - entry( index = 485, label = "Y_rad_birad_trirad_quadrad;HCO_HCS", diff --git a/input/kinetics/families/CO_Disproportionation/training/dictionary.txt b/input/kinetics/families/CO_Disproportionation/training/dictionary.txt index 71b2e4a168..f62aa01965 100644 --- a/input/kinetics/families/CO_Disproportionation/training/dictionary.txt +++ b/input/kinetics/families/CO_Disproportionation/training/dictionary.txt @@ -1,31 +1,54 @@ -HCO +HNO +1 *1 N u0 p1 c0 {2,D} {3,S} +2 O u0 p2 c0 {1,D} +3 *4 H u0 p0 c0 {1,S} + +CH3OH +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 O u0 p2 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} + +CH2O +1 *1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 O u0 p2 c0 {1,D} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CH2OH multiplicity 2 -1 *3 C u1 p0 c0 {2,S} {3,D} -2 *4 H u0 p0 c0 {1,S} -3 *2 O u0 p2 c0 {1,D} +1 *1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} -CO -1 *3 C u0 p1 c-1 {2,T} -2 *2 O u0 p1 c+1 {1,T} +O2 +multiplicity 3 +1 *1 O u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} -H +NO2 multiplicity 2 -1 *1 H u1 p0 c0 +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 *1 O u1 p2 c0 {2,S} -H2 -1 H u0 p0 c0 {2,S} -2 H u0 p0 c0 {1,S} +CH3O +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} NO multiplicity 2 1 *1 N u1 p1 c0 {2,D} 2 O u0 p2 c0 {1,D} -HNO -1 *1 N u0 p1 c0 {2,D} {3,S} -2 O u0 p2 c0 {1,D} -3 *4 H u0 p0 c0 {1,S} - CH3 multiplicity 2 1 *1 C u1 p0 c0 {2,S} {3,S} {4,S} @@ -33,6 +56,12 @@ multiplicity 2 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} +HO2 +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 *1 O u0 p2 c0 {1,S} {3,S} +3 *4 H u0 p0 c0 {2,S} + CH4 1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} 2 *4 H u0 p0 c0 {1,S} @@ -40,35 +69,43 @@ CH4 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} -NO2 -multiplicity 2 -1 O u0 p2 c0 {2,D} -2 N u0 p1 c0 {1,D} {3,S} -3 *1 O u1 p2 c0 {2,S} - +CO +1 *3 C u0 p1 c-1 {2,T} +2 *2 O u0 p1 c+1 {1,T} -HONO -1 O u0 p2 c0 {2,D} -2 N u0 p1 c0 {1,D} {3,S} -3 *1 O u0 p2 c0 {2,S} {4,S} -4 *4 H u0 p0 c0 {3,S} +H +multiplicity 2 +1 *1 H u1 p0 c0 O multiplicity 3 1 *1 O u2 p2 c0 -OH +HCO_Y multiplicity 2 -1 *1 O u1 p2 c0 {2,S} -2 *4 H u0 p0 c0 {1,S} +1 *1 C u1 p0 c0 {2,S} {3,D} +2 H u0 p0 c0 {1,S} +3 O u0 p2 c0 {1,D} -C2H3 +C2H6 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C2H5 multiplicity 2 -1 C u0 p0 c0 {2,D} {4,S} {5,S} -2 *1 C u1 p0 c0 {1,D} {3,S} -3 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} C2H4 1 *1 C u0 p0 c0 {2,D} {3,S} {4,S} @@ -78,6 +115,20 @@ C2H4 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} +C2H3 +multiplicity 2 +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 *1 C u1 p0 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +HCO +multiplicity 2 +1 *3 C u1 p0 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *2 O u0 p2 c0 {1,D} + nC3H7 multiplicity 2 1 *1 C u1 p0 c0 {2,S} {3,S} {4,S} @@ -91,6 +142,21 @@ multiplicity 2 9 H u0 p0 c0 {5,S} 10 H u0 p0 c0 {5,S} +OH +multiplicity 2 +1 *1 O u1 p2 c0 {2,S} +2 *4 H u0 p0 c0 {1,S} + +H2 +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +HONO +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 *1 O u0 p2 c0 {2,S} {4,S} +4 *4 H u0 p0 c0 {3,S} + C3H8_n 1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} 2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} @@ -104,19 +170,6 @@ C3H8_n 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} -iC3H7 -multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} -3 H u0 p0 c0 {2,S} -4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} - C3H8_i 1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} 2 *1 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} @@ -130,87 +183,16 @@ C3H8_i 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} -O2 -multiplicity 3 -1 *1 O u1 p2 c0 {2,S} -2 O u1 p2 c0 {1,S} - -HO2 -multiplicity 2 -1 O u1 p2 c0 {2,S} -2 *1 O u0 p2 c0 {1,S} {3,S} -3 *4 H u0 p0 c0 {2,S} - -HCO_Y -multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {3,D} -2 H u0 p0 c0 {1,S} -3 O u0 p2 c0 {1,D} - -CH2O -1 *1 C u0 p0 c0 {2,D} {3,S} {4,S} -2 O u0 p2 c0 {1,D} -3 *4 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} - -CH3O -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *1 O u1 p2 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} - -CH3OH -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *1 O u0 p2 c0 {1,S} {6,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 *4 H u0 p0 c0 {2,S} - -CH2OH -multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {3,S} {4,S} -2 O u0 p2 c0 {1,S} {5,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} - -C2H5 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *1 C u1 p0 c0 {1,S} {6,S} {7,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} - -C2H6 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 *4 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} - -CHCHOH +iC3H7 multiplicity 2 -1 C u0 p0 c0 {2,D} {3,S} {4,S} -2 *1 C u1 p0 c0 {1,D} {5,S} -3 O u0 p2 c0 {1,S} {6,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} -CH2CHOH -1 C u0 p0 c0 {2,D} {3,S} {4,S} -2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} -3 O u0 p2 c0 {1,S} {7,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} -6 *4 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} diff --git a/input/kinetics/families/CO_Disproportionation/training/reactions.py b/input/kinetics/families/CO_Disproportionation/training/reactions.py index 7d06382ead..9ef5d13e43 100644 --- a/input/kinetics/families/CO_Disproportionation/training/reactions.py +++ b/input/kinetics/families/CO_Disproportionation/training/reactions.py @@ -7,11 +7,18 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ - entry( - index = 1, + index = 0, label = "HCO + H <=> CO + H2", - kinetics=Arrhenius(A=(9.03e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.03e+13, 'cm^3/(mol*s)', '*|/', 2), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), rank = 1, shortDesc = u"""Review and estimation based on experimental results""", longDesc = @@ -25,10 +32,11 @@ ) entry( - index = 2, + index = 1, label = "HCO + O <=> CO + OH", - kinetics=Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - rank = 3, + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.01e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + rank = 5, shortDesc = u"""FFCM-1""", longDesc = u""" @@ -37,9 +45,10 @@ ) entry( - index = 3, + index = 2, label = "HCO + O2 <=> CO + HO2", - kinetics=Arrhenius(A=(5.12e+13,'cm^3/(mol*s)'), n=0, Ea=(1690,'cal/mol'), T0=(1,'K')), + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.12e+13, 'cm^3/(mol*s)'), n=0, Ea=(1690, 'cal/mol'), T0=(1, 'K')), rank = 1, shortDesc = u"""Review and estimation based on experimental results""", longDesc = @@ -52,9 +61,17 @@ ) entry( - index = 4, + index = 3, label = "HCO + CH3 <=> CO + CH4", - kinetics=Arrhenius(A=(4.0e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(1004,'K'), Tmax=(1006,'K')), + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (1004, 'K'), + Tmax = (1006, 'K'), + ), rank = 1, shortDesc = u"""Shock Tube""", longDesc = @@ -68,9 +85,15 @@ ) entry( - index = 5, + index = 4, label = "HCO + CH3O <=> CO + CH3OH", - kinetics=Arrhenius(A=(9.03e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.03e+13, 'cm^3/(mol*s)', '*|/', 3), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), rank = 1, shortDesc = u"""Review and estimation based on experimental results""", longDesc = @@ -83,9 +106,15 @@ ) entry( - index = 6, + index = 5, label = "HCO + HCO_Y <=> CO + CH2O", - kinetics=Arrhenius(A=(1.8e+13,'cm^3/(mol*s)','+|-',9e+12), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.8e+13, 'cm^3/(mol*s)', '+|-', 9e+12), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), rank = 1, shortDesc = u"""Review and estimation based on experimental results""", longDesc = @@ -98,10 +127,11 @@ ) entry( - index = 7, + index = 6, label = "HCO + C2H3 <=> CO + C2H4", - kinetics=Arrhenius(A=(9.033e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - rank = 3, + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.033e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + rank = 5, shortDesc = u"""JetSurF2.0""", longDesc = u""" @@ -110,10 +140,11 @@ ) entry( - index = 8, + index = 7, label = "HCO + nC3H7 <=> CO + C3H8_n", - kinetics=Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - rank = 3, + degeneracy = 1.0, + kinetics = Arrhenius(A=(6e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + rank = 5, shortDesc = u"""JetSurF2.0""", longDesc = u""" @@ -122,10 +153,11 @@ ) entry( - index = 9, + index = 8, label = "HCO + iC3H7 <=> CO + C3H8_i", - kinetics=Arrhenius(A=(1.2e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), - rank = 3, + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + rank = 5, shortDesc = u"""JetSurF2.0""", longDesc = u""" @@ -134,9 +166,17 @@ ) entry( - index = 10, + index = 9, label = "HCO + NO <=> CO + HNO", - kinetics=Arrhenius(A=(7.1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.1e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), rank = 1, shortDesc = u"""Shock Tube""", longDesc = @@ -153,9 +193,17 @@ ) entry( - index = 11, + index = 10, label = "HCO + NO2 <=> CO + HONO", - kinetics=Arrhenius(A=(1.24e+23,'cm^3/(mol*s)'), n=-3.29, Ea=(2355,'cal/mol'), T0=(1,'K'), Tmin=(1140,'K'), Tmax=(1650,'K')), + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.24e+23, 'cm^3/(mol*s)'), + n = -3.29, + Ea = (2355, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (1140, 'K'), + Tmax = (1650, 'K'), + ), rank = 1, shortDesc = u"""Shock Tube""", longDesc = @@ -168,19 +216,20 @@ ) entry( - index = 12, + index = 11, label = "CH2OH + HCO <=> CH3OH + CO", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), - rank=1, + rank = 1, shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1002/kin.10183""", ) entry( - index = 13, + index = 12, label = "C2H5 + HCO <=> C2H6 + CO", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(4.3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), - rank=1, + rank = 1, shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1021/j100296a057""", ) + From 10b185929d99e4ce19117ab198a1ff32c7ffa60f Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Thu, 14 Jun 2018 14:58:17 -0400 Subject: [PATCH 136/203] rank update Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH --- .../groups.py | 25 +++++++++---------- .../rules.py | 5 +--- .../training/reactions.py | 14 +++++++---- 3 files changed, 22 insertions(+), 22 deletions(-) diff --git a/input/kinetics/families/Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/groups.py b/input/kinetics/families/Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/groups.py index bf79975ec6..71989c890a 100644 --- a/input/kinetics/families/Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/groups.py +++ b/input/kinetics/families/Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/groups.py @@ -2,9 +2,7 @@ # encoding: utf-8 name = "Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/groups" -shortDesc = u"Intramolecular ring-closure by concerted addition of two alkene end groups in a 1_3_hexadien_5_yne backbone " \ - u"(C=C-C=C-C#C) with simultaneous 1,2-H shift over an unsaturated bond to form an unsaturated singlet carbene " \ - u"cyclohexane product" +shortDesc = u"Intramolecular ring-closure by concerted addition of two alkene end groups in a 1_3_hexadien_5_yne backbone (C=C-C=C-C#C) with simultaneous 1,2-H shift over an unsaturated bond to form an unsaturated singlet carbene cyclohexane product" longDesc = u""" From 2003 Miller and Klippenstein Propargyl recombination PES: @@ -16,6 +14,7 @@ reverse = "Concerted_Retro_Intra_Diels_alder_monocyclic_singlet_carbene_disproportionation" +reversible = True recipe(actions=[ ['CHANGE_BOND', '*1', -1, '*2'], ['CHANGE_BOND', '*3', -1, '*4'], @@ -32,16 +31,16 @@ boundaryAtoms = ["*1", "*7"] entry( - index = 1, + index = 0, label = "1_3_hexadien_5_yne", - group = 'OR{linear_1_3_hexadien_5_yne}', + group = "OR{linear_1_3_hexadien_5_yne}", kinetics = None, ) entry( - index = 2, + index = 1, label = "linear_1_3_hexadien_5_yne", - group = + group = """ 1 *3 Cd u0 {2,S} {3,D} {8,S} 2 *2 Cd u0 {1,S} {4,D} {7,S} @@ -49,12 +48,12 @@ 4 *1 Cd u0 {2,D} {11,S} {12,S} 5 *5 Ct u0 {3,S} {6,T} 6 *6 Ct u0 p0 {5,T} {10,S} -7 R u0 {2,S} -8 R u0 {1,S} -9 R u0 {3,S} -10 *7 H u0 {6,S} -11 R u0 {4,S} -12 R u0 {4,S} +7 R u0 {2,S} +8 R u0 {1,S} +9 R u0 {3,S} +10 *7 H u0 {6,S} +11 R u0 {4,S} +12 R u0 {4,S} """, kinetics = None, ) diff --git a/input/kinetics/families/Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/rules.py b/input/kinetics/families/Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/rules.py index 7478362e4c..18d318cb94 100644 --- a/input/kinetics/families/Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/rules.py +++ b/input/kinetics/families/Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/rules.py @@ -2,13 +2,10 @@ # encoding: utf-8 name = "Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/groups" -shortDesc = u"Intramolecular ring-closure by concerted addition of two alkene end groups in a 1_3_hexadien_5_yne backbone " \ - u"(C=C-C=C-C#C) with simultaneous 1,2-H shift over an unsaturated bond to form an unsaturated singlet carbene " \ - u"cyclohexane product" +shortDesc = u"Intramolecular ring-closure by concerted addition of two alkene end groups in a 1_3_hexadien_5_yne backbone (C=C-C=C-C#C) with simultaneous 1,2-H shift over an unsaturated bond to form an unsaturated singlet carbene cyclohexane product" longDesc = u""" From 2003 Miller and Klippenstein Propargyl recombination PES: Miller, J. A.; Klippenstein, S. J., The Recombination of Propargyl Radicals and Other Reactions on a C6H6 Potential. J. Phys. Chem. A 2003, 107, 7783-7799. """ - diff --git a/input/kinetics/families/Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/training/reactions.py b/input/kinetics/families/Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/training/reactions.py index 12a7515540..631729066e 100644 --- a/input/kinetics/families/Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/training/reactions.py +++ b/input/kinetics/families/Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/training/reactions.py @@ -7,13 +7,17 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ - entry( - index = 1, + index = 0, label = "C6H6 <=> C6H6-2", - degeneracy = 1, - kinetics = Arrhenius(A=(2.65505e+13, 's^-1'), n=-0.215087, Ea=(217.397, 'kJ/mol'), T0=(1, 'K')), - rank = 3, + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.65505e+13, 's^-1'), + n = -0.215087, + Ea = (217.397, 'kJ/mol'), + T0 = (1, 'K'), + ), + rank = 5, shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""", longDesc = u""" From 289638bd3a218cd044627047feb348ecfb3e66ea Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Thu, 14 Jun 2018 14:58:30 -0400 Subject: [PATCH 137/203] rank update Cyclic_Ether_Formation --- .../families/Cyclic_Ether_Formation/groups.py | 395 +++++++++--------- .../families/Cyclic_Ether_Formation/rules.py | 66 +-- .../training/reactions.py | 17 +- 3 files changed, 240 insertions(+), 238 deletions(-) diff --git a/input/kinetics/families/Cyclic_Ether_Formation/groups.py b/input/kinetics/families/Cyclic_Ether_Formation/groups.py index d9c908a33c..a40895bd01 100644 --- a/input/kinetics/families/Cyclic_Ether_Formation/groups.py +++ b/input/kinetics/families/Cyclic_Ether_Formation/groups.py @@ -11,6 +11,7 @@ reverse = "OH+CyclicEther_Form_Alkyl-hydroperoxyl" +reversible = True recipe(actions=[ ['BREAK_BOND', '*2', 1, '*3'], ['FORM_BOND', '*1', 1, '*2'], @@ -21,14 +22,14 @@ boundaryAtoms = ["*1", "*2"] entry( - index = 1, + index = 0, label = "RnOO", group = "OR{R2OO, R3OO, R4OO, R5OO}", kinetics = None, ) entry( - index = 2, + index = 1, label = "Y_rad_intra", group = """ @@ -37,13 +38,24 @@ kinetics = None, ) +entry( + index = 2, + label = "OO_intra", + group = +""" +1 *2 O2s u0 {2,S} +2 *3 [O2s,S] ux {1,S} +""", + kinetics = None, +) + entry( index = 3, label = "R2OO", group = """ -1 *1 R!H u1 {2,[S,D]} -2 *4 R!H u0 {1,[S,D]} {3,S} +1 *1 R!H u1 {2,[S,D]} +2 *4 R!H u0 {1,[S,D]} {3,S} 3 *2 O2s u0 {2,S} {4,S} 4 *3 [O2s,S] ux {3,S} """, @@ -51,14 +63,14 @@ ) entry( - index = 5, + index = 4, label = "R2OO_S", group = """ 1 *1 R!H u1 {2,S} 2 *4 [Cd,Cs,CO] u0 {1,S} {3,S} -3 *2 O2s u0 {2,S} {4,S} -4 *3 [O2s,S] ux {3,S} +3 *2 O2s u0 {2,S} {4,S} +4 *3 [O2s,S] ux {3,S} """, kinetics = None, ) @@ -68,8 +80,8 @@ label = "R2OO_SCO", group = """ -1 *1 R!H u1 {2,S} -2 *4 CO u0 {1,S} {3,S} +1 *1 R!H u1 {2,S} +2 *4 CO u0 {1,S} {3,S} 3 *2 O2s u0 {2,S} {4,S} 4 *3 [O2s,S] ux {3,S} """, @@ -81,8 +93,8 @@ label = "R2OO_D", group = """ -1 *1 R!H u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} +1 *1 R!H u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} 3 *2 O2s u0 {2,S} {4,S} 4 *3 [O2s,S] ux {3,S} """, @@ -90,13 +102,13 @@ ) entry( - index = 14, + index = 7, label = "R3OO", - group = + group = """ -1 *1 R!H u1 {2,[S,D]} -2 *4 R!H u0 {1,[S,D]} {3,[S,D]} -3 *5 R!H u0 {2,[S,D]} {4,S} +1 *1 R!H u1 {2,[S,D]} +2 *4 R!H u0 {1,[S,D]} {3,[S,D]} +3 *5 R!H u0 {2,[S,D]} {4,S} 4 *2 O2s u0 {3,S} {5,S} 5 *3 [O2s,S] ux {4,S} """, @@ -104,70 +116,70 @@ ) entry( - index = 17, + index = 8, label = "R3OO_SS", group = """ 1 *1 R!H u1 {2,S} 2 *4 [Cd,Cs] u0 {1,S} {3,S} 3 *5 [Cd,Cs,CO] u0 {2,S} {4,S} -4 *2 O2s u0 {3,S} {5,S} -5 *3 [O2s,S] ux {4,S} +4 *2 O2s u0 {3,S} {5,S} +5 *3 [O2s,S] ux {4,S} """, kinetics = None, ) entry( - index = 13, + index = 9, label = "R3OO_SSCO", group = """ 1 *1 R!H u1 {2,S} 2 *4 [Cd,Cs] u0 {1,S} {3,S} 3 *5 CO u0 {2,S} {4,S} -4 *2 O2s u0 {3,S} {5,S} -5 *3 [O2s,S] ux {4,S} +4 *2 O2s u0 {3,S} {5,S} +5 *3 [O2s,S] ux {4,S} """, kinetics = None, ) entry( - index = 14, + index = 10, label = "R3OO_SD", group = """ 1 *1 R!H u1 {2,S} 2 *4 Cd u0 {1,S} {3,D} 3 *5 Cd u0 {2,D} {4,S} -4 *2 O2s u0 {3,S} {5,S} -5 *3 [O2s,S] ux {4,S} +4 *2 O2s u0 {3,S} {5,S} +5 *3 [O2s,S] ux {4,S} """, kinetics = None, ) entry( - index = 15, + index = 11, label = "R3OO_DS", group = """ 1 *1 R!H u1 {2,D} 2 *4 Cd u0 {1,D} {3,S} 3 *5 [Cd,Cs,CO] u0 {2,S} {4,S} -4 *2 O2s u0 {3,S} {5,S} -5 *3 [O2s,S] ux {4,S} +4 *2 O2s u0 {3,S} {5,S} +5 *3 [O2s,S] ux {4,S} """, kinetics = None, ) entry( - index = 26, + index = 12, label = "R4OO", group = """ -1 *1 R!H u1 {2,[S,D]} -2 *4 R!H u0 {1,[S,D]} {3,[S,D]} -3 *6 R!H u0 {2,[S,D]} {4,[S,D]} -4 *5 R!H u0 {3,[S,D]} {5,S} +1 *1 R!H u1 {2,[S,D]} +2 *4 R!H u0 {1,[S,D]} {3,[S,D]} +3 *6 R!H u0 {2,[S,D]} {4,[S,D]} +4 *5 R!H u0 {3,[S,D]} {5,S} 5 *2 O2s u0 {4,S} {6,S} 6 *3 [O2s,S] ux {5,S} """, @@ -175,7 +187,7 @@ ) entry( - index = 29, + index = 13, label = "R4OO_SSS", group = """ @@ -183,14 +195,14 @@ 2 *4 [Cd,Cs] u0 {1,S} {3,S} 3 *6 [Cd,Cs,CO] u0 {2,S} {4,S} 4 *5 [Cd,Cs,CO] u0 {3,S} {5,S} -5 *2 O2s u0 {4,S} {6,S} -6 *3 [O2s,S] ux {5,S} +5 *2 O2s u0 {4,S} {6,S} +6 *3 [O2s,S] ux {5,S} """, kinetics = None, ) entry( - index = 23, + index = 14, label = "R4OO_SSSCO", group = """ @@ -198,14 +210,14 @@ 2 *4 [Cd,Cs] u0 {1,S} {3,S} 3 *6 [Cd,Cs] u0 {2,S} {4,S} 4 *5 CO u0 {3,S} {5,S} -5 *2 O2s u0 {4,S} {6,S} -6 *3 [O2s,S] ux {5,S} +5 *2 O2s u0 {4,S} {6,S} +6 *3 [O2s,S] ux {5,S} """, kinetics = None, ) entry( - index = 24, + index = 15, label = "R4OO_SSD", group = """ @@ -213,14 +225,14 @@ 2 *4 [Cd,Cs] u0 {1,S} {3,S} 3 *6 Cd u0 {2,S} {4,D} 4 *5 Cd u0 {3,D} {5,S} -5 *2 O2s u0 {4,S} {6,S} -6 *3 [O2s,S] ux {5,S} +5 *2 O2s u0 {4,S} {6,S} +6 *3 [O2s,S] ux {5,S} """, kinetics = None, ) entry( - index = 25, + index = 16, label = "R4OO_SDS", group = """ @@ -228,14 +240,14 @@ 2 *4 Cd u0 {1,S} {3,D} 3 *6 Cd u0 {2,D} {4,S} 4 *5 [Cd,Cs,CO] u0 {3,S} {5,S} -5 *2 O2s u0 {4,S} {6,S} -6 *3 [O2s,S] ux {5,S} +5 *2 O2s u0 {4,S} {6,S} +6 *3 [O2s,S] ux {5,S} """, kinetics = None, ) entry( - index = 26, + index = 17, label = "R4OO_DSS", group = """ @@ -243,21 +255,21 @@ 2 *4 Cd u0 {1,D} {3,S} 3 *6 [Cd,Cs,CO] u0 {2,S} {4,S} 4 *5 [Cd,Cs,CO] u0 {3,S} {5,S} -5 *2 O2s u0 {4,S} {6,S} -6 *3 [O2s,S] ux {5,S} +5 *2 O2s u0 {4,S} {6,S} +6 *3 [O2s,S] ux {5,S} """, kinetics = None, ) entry( - index = 27, + index = 18, label = "R4OO_DSD", group = """ -1 *1 R!H u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 Cd u0 {2,S} {4,D} -4 *5 Cd u0 {3,D} {5,S} +1 *1 R!H u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 Cd u0 {2,S} {4,D} +4 *5 Cd u0 {3,D} {5,S} 5 *2 O2s u0 {4,S} {6,S} 6 *3 [O2s,S] ux {5,S} """, @@ -265,15 +277,15 @@ ) entry( - index = 42, + index = 19, label = "R5OO", - group = + group = """ -1 *1 R!H u1 {2,[S,D]} -2 *4 R!H u0 {1,[S,D]} {3,[S,D]} -3 *6 R!H u0 {2,[S,D]} {4,[S,D]} -4 *7 R!H u0 {3,[S,D]} {5,[S,D]} -5 *5 R!H u0 {4,[S,D]} {6,S} +1 *1 R!H u1 {2,[S,D]} +2 *4 R!H u0 {1,[S,D]} {3,[S,D]} +3 *6 R!H u0 {2,[S,D]} {4,[S,D]} +4 *7 R!H u0 {3,[S,D]} {5,[S,D]} +5 *5 R!H u0 {4,[S,D]} {6,S} 6 *2 O2s u0 {5,S} {7,S} 7 *3 [O2s,S] ux {6,S} """, @@ -281,7 +293,7 @@ ) entry( - index = 45, + index = 20, label = "R5OO_SSSS", group = """ @@ -290,14 +302,14 @@ 3 *6 [Cd,Cs,CO] u0 {2,S} {4,S} 4 *7 [Cd,Cs,CO] u0 {3,S} {5,S} 5 *5 [Cd,Cs,CO] u0 {4,S} {6,S} -6 *2 O2s u0 {5,S} {7,S} -7 *3 [O2s,S] ux {6,S} +6 *2 O2s u0 {5,S} {7,S} +7 *3 [O2s,S] ux {6,S} """, kinetics = None, ) entry( - index = 37, + index = 21, label = "R5OO_SSSSCO", group = """ @@ -306,14 +318,14 @@ 3 *6 [Cd,Cs] u0 {2,S} {4,S} 4 *7 [Cd,Cs] u0 {3,S} {5,S} 5 *5 CO u0 {4,S} {6,S} -6 *2 O2s u0 {5,S} {7,S} -7 *3 [O2s,S] ux {6,S} +6 *2 O2s u0 {5,S} {7,S} +7 *3 [O2s,S] ux {6,S} """, kinetics = None, ) entry( - index = 38, + index = 22, label = "R5OO_SSSD", group = """ @@ -322,14 +334,14 @@ 3 *6 [Cd,Cs,CO] u0 {2,S} {4,S} 4 *7 Cd u0 {3,S} {5,D} 5 *5 Cd u0 {4,D} {6,S} -6 *2 O2s u0 {5,S} {7,S} -7 *3 [O2s,S] ux {6,S} +6 *2 O2s u0 {5,S} {7,S} +7 *3 [O2s,S] ux {6,S} """, kinetics = None, ) entry( - index = 39, + index = 23, label = "R5OO_SSDS", group = """ @@ -338,14 +350,14 @@ 3 *6 Cd u0 {2,S} {4,D} 4 *7 Cd u0 {3,D} {5,S} 5 *5 [Cd,Cs,CO] u0 {4,S} {6,S} -6 *2 O2s u0 {5,S} {7,S} -7 *3 [O2s,S] ux {6,S} +6 *2 O2s u0 {5,S} {7,S} +7 *3 [O2s,S] ux {6,S} """, kinetics = None, ) entry( - index = 40, + index = 24, label = "R5OO_SDSS", group = """ @@ -354,14 +366,14 @@ 3 *6 Cd u0 {2,D} {4,S} 4 *7 [Cd,Cs,CO] u0 {3,S} {5,S} 5 *5 [Cd,Cs,CO] u0 {4,S} {6,S} -6 *2 O2s u0 {5,S} {7,S} -7 *3 [O2s,S] ux {6,S} +6 *2 O2s u0 {5,S} {7,S} +7 *3 [O2s,S] ux {6,S} """, kinetics = None, ) entry( - index = 41, + index = 25, label = "R5OO_DSSS", group = """ @@ -370,22 +382,22 @@ 3 *6 [Cd,Cs,CO] u0 {2,S} {4,S} 4 *7 [Cd,Cs,CO] u0 {3,S} {5,S} 5 *5 [Cd,Cs,CO] u0 {4,S} {6,S} -6 *2 O2s u0 {5,S} {7,S} -7 *3 [O2s,S] ux {6,S} +6 *2 O2s u0 {5,S} {7,S} +7 *3 [O2s,S] ux {6,S} """, kinetics = None, ) entry( - index = 42, + index = 26, label = "R5OO_SDSD", group = """ -1 *1 R!H u1 {2,S} -2 *4 Cd u0 {1,S} {3,D} -3 *6 Cd u0 {2,D} {4,S} -4 *7 Cd u0 {3,S} {5,D} -5 *5 Cd u0 {4,D} {6,S} +1 *1 R!H u1 {2,S} +2 *4 Cd u0 {1,S} {3,D} +3 *6 Cd u0 {2,D} {4,S} +4 *7 Cd u0 {3,S} {5,D} +5 *5 Cd u0 {4,D} {6,S} 6 *2 O2s u0 {5,S} {7,S} 7 *3 [O2s,S] ux {6,S} """, @@ -393,15 +405,15 @@ ) entry( - index = 43, + index = 27, label = "R5OO_DSDS", group = """ -1 *1 R!H u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 Cd u0 {2,S} {4,D} -4 *7 Cd u0 {3,D} {5,S} -5 *5 Cd u0 {4,S} {6,S} +1 *1 R!H u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 Cd u0 {2,S} {4,D} +4 *7 Cd u0 {3,D} {5,S} +5 *5 Cd u0 {4,S} {6,S} 6 *2 O2s u0 {5,S} {7,S} 7 *3 [O2s,S] ux {6,S} """, @@ -409,7 +421,7 @@ ) entry( - index = 52, + index = 28, label = "Cd_rad_out", group = """ @@ -420,7 +432,7 @@ ) entry( - index = 53, + index = 29, label = "Cd_rad_in", group = """ @@ -431,7 +443,7 @@ ) entry( - index = 54, + index = 30, label = "Cd_pri_rad_in", group = """ @@ -442,18 +454,18 @@ ) entry( - index = 55, + index = 31, label = "Cd_sec_rad_in", group = """ -1 *1 Cd u1 {2,S} -2 R!H u0 {1,S} +1 *1 Cd u1 {2,S} +2 R!H u0 {1,S} """, kinetics = None, ) entry( - index = 56, + index = 32, label = "Cd_rad_in/NonDeC", group = """ @@ -464,7 +476,7 @@ ) entry( - index = 57, + index = 33, label = "Cd_rad_in/NonDeO", group = """ @@ -475,7 +487,7 @@ ) entry( - index = 75, + index = 34, label = "Cd_rad_in/NonDeN", group = """ @@ -486,7 +498,7 @@ ) entry( - index = 58, + index = 35, label = "Cd_rad_in/OneDe", group = """ @@ -497,7 +509,7 @@ ) entry( - index = 60, + index = 36, label = "Cs_rad_intra", group = """ @@ -509,274 +521,263 @@ ) entry( - index = 61, - label = "C_pri_rad_intra", - group = -""" -1 *1 Cs u1 {2,S} {3,S} -2 H u0 {1,S} -3 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 62, - label = "C_sec_rad_intra", + index = 37, + label = "C_ter_rad_intra", group = """ 1 *1 Cs u1 {2,S} {3,S} -2 H u0 {1,S} +2 R!H u0 {1,S} 3 R!H u0 {1,S} """, kinetics = None, ) entry( - index = 63, - label = "C_rad/H/NonDeC_intra", + index = 38, + label = "C_rad/NonDeC_intra", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 H u0 {1,S} -3 Cs u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 [Cs,O] u0 {1,S} +3 [Cs,O] u0 {1,S} """, kinetics = None, ) entry( - index = 64, - label = "C_rad/H/NonDeO_intra", + index = 39, + label = "C_rad/Cs3_intra", group = """ 1 *1 Cs u1 {2,S} {3,S} -2 H u0 {1,S} -3 O2s u0 {1,S} +2 Cs u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 76, - label = "C_rad/H/NonDeN_intra", + index = 40, + label = "C_rad/NDMustO_intra", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 H u0 {1,S} -3 N3s u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 O u0 {1,S} +3 [Cs,O] u0 {1,S} """, kinetics = None, ) entry( - index = 65, - label = "C_rad/H/OneDe_intra", + index = 41, + label = "C_rad/OneDe_intra", group = """ 1 *1 Cs u1 {2,S} {3,S} -2 H u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} +2 [Cd,Ct,Cb,CO] u0 {1,S} +3 [Cs,O] u0 {1,S} """, kinetics = None, ) entry( - index = 66, - label = "C_ter_rad_intra", + index = 42, + label = "C_rad/Cs2_intra", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 R!H u0 {1,S} -3 R!H u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 [Cd,Ct,Cb,CO] u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 67, - label = "C_rad/NonDeC_intra", + index = 43, + label = "C_rad/ODMustO_intra", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 [Cs,O] u0 {1,S} -3 [Cs,O] u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 [Cd,Ct,Cb,CO] u0 {1,S} +3 O u0 {1,S} """, kinetics = None, ) entry( - index = 68, - label = "C_rad/Cs3_intra", + index = 44, + label = "C_rad/TwoDe_intra", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 [Cd,Ct,Cb,CO] u0 {1,S} +3 [Cd,Ct,Cb,CO] u0 {1,S} """, kinetics = None, ) entry( - index = 69, - label = "C_rad/NDMustO_intra", + index = 45, + label = "C_sec_rad_intra", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 O u0 {1,S} -3 [Cs,O] u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 H u0 {1,S} +3 R!H u0 {1,S} """, kinetics = None, ) entry( - index = 70, - label = "C_rad/OneDe_intra", + index = 46, + label = "C_rad/H/NonDeC_intra", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 [Cs,O] u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 H u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 71, - label = "C_rad/Cs2_intra", + index = 47, + label = "C_rad/H/NonDeO_intra", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 Cs u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 H u0 {1,S} +3 O2s u0 {1,S} """, kinetics = None, ) entry( - index = 72, - label = "C_rad/ODMustO_intra", + index = 48, + label = "C_rad/H/NonDeN_intra", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 O u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 H u0 {1,S} +3 N3s u0 {1,S} """, kinetics = None, ) entry( - index = 73, - label = "C_rad/TwoDe_intra", + index = 49, + label = "C_rad/H/OneDe_intra", group = """ 1 *1 Cs u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} +2 H u0 {1,S} 3 [Cd,Ct,Cb,CO] u0 {1,S} """, kinetics = None, ) entry( - index = 74, - label = "N_rad", + index = 50, + label = "C_pri_rad_intra", group = """ -1 *1 N u1 +1 *1 Cs u1 {2,S} {3,S} +2 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 75, - label = "OO_intra", + index = 51, + label = "N_rad", group = """ -1 *2 O2s u0 {2,S} -2 *3 [O2s,S] ux {1,S} +1 *1 N u1 """, kinetics = None, ) entry( - index = 1, + index = 52, label = "OO", group = "OR{OOJ, OOH, OOR}", kinetics = None, ) entry( - index = 76, + index = 53, label = "OOJ", group = """ 1 *2 O2s u0 {2,S} -2 *3 O2s u1 {1,S} +2 *3 O2s u1 {1,S} """, kinetics = None, ) entry( - index = 77, + index = 54, label = "OOH", group = """ 1 *2 O2s u0 {2,S} 2 *3 O2s u0 {1,S} {3,S} -3 H u0 {2,S} +3 H u0 {2,S} """, kinetics = None, ) entry( - index = 78, + index = 55, label = "OOR", group = """ -1 *2 O2s u0 {2,S} -2 *3 O2s u0 {1,S} {3,S} -3 R!H u0 {2,S} +1 *2 O2s u0 {2,S} +2 *3 O2s u0 {1,S} {3,S} +3 R!H u0 {2,S} """, kinetics = None, ) entry( - index = 1, + index = 56, label = "OS", group = "OR{OSJ, OSH, OSR}", kinetics = None, ) entry( - index = 76, + index = 57, label = "OSJ", group = """ 1 *2 O2s u0 {2,S} -2 *3 S u1 {1,S} +2 *3 S u1 {1,S} """, kinetics = None, ) entry( - index = 77, + index = 58, label = "OSH", group = """ 1 *2 O2s u0 {2,S} -2 *3 S u0 {1,S} {3,S} -3 H u0 {2,S} +2 *3 S u0 {1,S} {3,S} +3 H u0 {2,S} """, kinetics = None, ) entry( - index = 78, + index = 59, label = "OSR", group = """ -1 *2 O2s u0 {2,S} +1 *2 O2s u0 {2,S} 2 *3 S u0 {1,S} {3,S} -3 R!H u0 {2,S} +3 R!H u0 {2,S} """, kinetics = None, ) diff --git a/input/kinetics/families/Cyclic_Ether_Formation/rules.py b/input/kinetics/families/Cyclic_Ether_Formation/rules.py index dd84d00119..8910ce38a4 100644 --- a/input/kinetics/families/Cyclic_Ether_Formation/rules.py +++ b/input/kinetics/families/Cyclic_Ether_Formation/rules.py @@ -31,7 +31,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", ) @@ -46,7 +46,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", ) @@ -61,7 +61,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", ) @@ -76,7 +76,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", ) @@ -91,7 +91,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", ) @@ -106,7 +106,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", ) @@ -121,7 +121,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", ) @@ -136,7 +136,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", ) @@ -151,7 +151,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", ) @@ -166,7 +166,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", ) @@ -181,7 +181,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", ) @@ -196,7 +196,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", ) @@ -211,7 +211,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", ) @@ -226,7 +226,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", ) @@ -241,7 +241,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", ) @@ -256,7 +256,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", ) @@ -271,7 +271,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", ) @@ -286,7 +286,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman). Including treatment of hindered rotor.""", ) @@ -301,7 +301,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", ) @@ -316,7 +316,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", ) @@ -331,7 +331,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", ) @@ -346,7 +346,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", ) @@ -361,7 +361,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", ) @@ -376,7 +376,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", ) @@ -391,7 +391,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", ) @@ -406,7 +406,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", ) @@ -421,7 +421,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""CBS-QB3 Including treatment of hindered rotor (SSM)""", ) @@ -436,7 +436,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""CBS-QB3 Including treatment of hindered rotor (SSM)""", ) @@ -451,7 +451,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""CBS-QB3 Including treatment for hindered rotor, QTST Calculation (CFG & JWA)""", ) @@ -466,7 +466,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""CBS-QB3 Including treatment for hindered rotor, QTST Calculation (CFG & JWA)""", ) @@ -541,7 +541,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""AG Vandeputte, BMK/cbsb7""", ) @@ -556,7 +556,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""AG Vandeputte, BMK/cbsb7""", ) @@ -571,7 +571,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""AG Vandeputte, BMK/cbsb7""", ) diff --git a/input/kinetics/families/Cyclic_Ether_Formation/training/reactions.py b/input/kinetics/families/Cyclic_Ether_Formation/training/reactions.py index 809b169b15..cfee53a04c 100644 --- a/input/kinetics/families/Cyclic_Ether_Formation/training/reactions.py +++ b/input/kinetics/families/Cyclic_Ether_Formation/training/reactions.py @@ -8,9 +8,9 @@ group additivity values in this file. """ entry( - index = 1, + index = 0, label = "C2H3O3 <=> C2H2O2 + OH", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius( A = (1.9e+17, 's^-1', '*|/', 2.51189), n = -1.1, @@ -18,14 +18,15 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["J. W. Allen", "C. F. Goldsmith", "W. H. Green"], - title = u'Automatic Estimation of Pressure-Dependent Rate Coefficients', - journal = "Phys. Chem. Chem. Phys.", - volume = "???", - pages = """???-???""", - year = "2011 (accepted)", + authors = ["'J. W. Allen'", "'C. F. Goldsmith'", "'W. H. Green'"], + title = 'Automatic Estimation of Pressure-Dependent Rate Coefficients', + journal = "'Phys. Chem. Chem. Phys.'", + volume = "'???'", + pages = """'???-???'""", + year = "'2011 (accepted)'", ), referenceType = "theory", + rank = 10, shortDesc = u"""CFG VTST calculations at RQCISD(T)/CBS//B3LYP/6-311++G(d,p) level""", longDesc = u""" From 24f0ec93461a78eac043c2d0de7f6d08c0d8d1cc Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Thu, 14 Jun 2018 14:58:50 -0400 Subject: [PATCH 138/203] rank update Cyclic_Thioether_Formation --- .../Cyclic_Thioether_Formation/groups.py | 389 +++++++++--------- .../Cyclic_Thioether_Formation/rules.py | 1 - .../training/reactions.py | 1 - 3 files changed, 195 insertions(+), 196 deletions(-) diff --git a/input/kinetics/families/Cyclic_Thioether_Formation/groups.py b/input/kinetics/families/Cyclic_Thioether_Formation/groups.py index 15ef5a0ea6..523b69139f 100644 --- a/input/kinetics/families/Cyclic_Thioether_Formation/groups.py +++ b/input/kinetics/families/Cyclic_Thioether_Formation/groups.py @@ -11,6 +11,7 @@ reverse = "SH+CyclicThioether_Form_Alkyl-disulfide" +reversible = True recipe(actions=[ ['BREAK_BOND', '*2', 1, '*3'], ['FORM_BOND', '*1', 1, '*2'], @@ -21,14 +22,14 @@ boundaryAtoms = ["*1", "*2"] entry( - index = 1, + index = 0, label = "RnSS", group = "OR{R2SS, R3SS, R4SS, R5SS}", kinetics = None, ) entry( - index = 2, + index = 1, label = "Y_rad_intra", group = """ @@ -37,6 +38,17 @@ kinetics = None, ) +entry( + index = 2, + label = "SS_intra", + group = +""" +1 *2 S u0 c0 {2,S} +2 *3 [O2s,S] ux {1,S} +""", + kinetics = None, +) + entry( index = 3, label = "R2SS", @@ -44,20 +56,20 @@ """ 1 *1 R!H u1 {2,[S,D]} 2 *4 R!H u0 {1,[S,D]} {3,S} -3 *2 S u0 px c0 {2,S} {4,S} +3 *2 S u0 c0 {2,S} {4,S} 4 *3 [O2s,S] ux {3,S} """, kinetics = None, ) entry( - index = 5, + index = 4, label = "R2SS_S", group = """ 1 *1 R!H u1 {2,S} 2 *4 [Cd,Cs,CO] u0 {1,S} {3,S} -3 *2 S u0 px c0 {2,S} {4,S} +3 *2 S u0 c0 {2,S} {4,S} 4 *3 [O2s,S] ux {3,S} """, kinetics = None, @@ -68,9 +80,9 @@ label = "R2SS_SCO", group = """ -1 *1 R!H u1 {2,S} -2 *4 CO u0 {1,S} {3,S} -3 *2 S u0 px c0 {2,S} {4,S} +1 *1 R!H u1 {2,S} +2 *4 CO u0 {1,S} {3,S} +3 *2 S u0 c0 {2,S} {4,S} 4 *3 [O2s,S] ux {3,S} """, kinetics = None, @@ -81,86 +93,86 @@ label = "R2SS_D", group = """ -1 *1 R!H u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *2 S u0 px c0 {2,S} {4,S} +1 *1 R!H u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *2 S u0 c0 {2,S} {4,S} 4 *3 [O2s,S] ux {3,S} """, kinetics = None, ) entry( - index = 14, + index = 7, label = "R3SS", - group = + group = """ 1 *1 R!H u1 {2,[S,D]} 2 *4 R!H u0 {1,[S,D]} {3,[S,D]} 3 *5 R!H u0 {2,[S,D]} {4,S} -4 *2 S u0 px c0 {3,S} {5,S} +4 *2 S u0 c0 {3,S} {5,S} 5 *3 [O2s,S] ux {4,S} """, kinetics = None, ) entry( - index = 17, + index = 8, label = "R3SS_SS", group = """ 1 *1 R!H u1 {2,S} 2 *4 [Cd,Cs] u0 {1,S} {3,S} 3 *5 [Cd,Cs,CO] u0 {2,S} {4,S} -4 *2 S u0 px c0 {3,S} {5,S} -5 *3 [O2s,S] ux {4,S} +4 *2 S u0 c0 {3,S} {5,S} +5 *3 [O2s,S] ux {4,S} """, kinetics = None, ) entry( - index = 13, + index = 9, label = "R3SS_SSCO", group = """ 1 *1 R!H u1 {2,S} 2 *4 [Cd,Cs] u0 {1,S} {3,S} 3 *5 CO u0 {2,S} {4,S} -4 *2 S u0 px c0 {3,S} {5,S} -5 *3 [O2s,S] ux {4,S} +4 *2 S u0 c0 {3,S} {5,S} +5 *3 [O2s,S] ux {4,S} """, kinetics = None, ) entry( - index = 14, + index = 10, label = "R3SS_SD", group = """ 1 *1 R!H u1 {2,S} 2 *4 Cd u0 {1,S} {3,D} 3 *5 Cd u0 {2,D} {4,S} -4 *2 S u0 px c0 {3,S} {5,S} -5 *3 [O2s,S] ux {4,S} +4 *2 S u0 c0 {3,S} {5,S} +5 *3 [O2s,S] ux {4,S} """, kinetics = None, ) entry( - index = 15, + index = 11, label = "R3SS_DS", group = """ 1 *1 R!H u1 {2,D} 2 *4 Cd u0 {1,D} {3,S} 3 *5 [Cd,Cs,CO] u0 {2,S} {4,S} -4 *2 S u0 px c0 {3,S} {5,S} -5 *3 [O2s,S] ux {4,S} +4 *2 S u0 c0 {3,S} {5,S} +5 *3 [O2s,S] ux {4,S} """, kinetics = None, ) entry( - index = 26, + index = 12, label = "R4SS", group = """ @@ -168,14 +180,14 @@ 2 *4 R!H u0 {1,[S,D]} {3,[S,D]} 3 *6 R!H u0 {2,[S,D]} {4,[S,D]} 4 *5 R!H u0 {3,[S,D]} {5,S} -5 *2 S u0 px c0 {4,S} {6,S} +5 *2 S u0 c0 {4,S} {6,S} 6 *3 [O2s,S] ux {5,S} """, kinetics = None, ) entry( - index = 29, + index = 13, label = "R4SS_SSS", group = """ @@ -183,14 +195,14 @@ 2 *4 [Cd,Cs] u0 {1,S} {3,S} 3 *6 [Cd,Cs,CO] u0 {2,S} {4,S} 4 *5 [Cd,Cs,CO] u0 {3,S} {5,S} -5 *2 S u0 px c0 {4,S} {6,S} -6 *3 [O2s,S] ux {5,S} +5 *2 S u0 c0 {4,S} {6,S} +6 *3 [O2s,S] ux {5,S} """, kinetics = None, ) entry( - index = 23, + index = 14, label = "R4SS_SSSCO", group = """ @@ -198,14 +210,14 @@ 2 *4 [Cd,Cs] u0 {1,S} {3,S} 3 *6 [Cd,Cs] u0 {2,S} {4,S} 4 *5 CO u0 {3,S} {5,S} -5 *2 S u0 px c0 {4,S} {6,S} -6 *3 [O2s,S] ux {5,S} +5 *2 S u0 c0 {4,S} {6,S} +6 *3 [O2s,S] ux {5,S} """, kinetics = None, ) entry( - index = 24, + index = 15, label = "R4SS_SSD", group = """ @@ -213,14 +225,14 @@ 2 *4 [Cd,Cs] u0 {1,S} {3,S} 3 *6 Cd u0 {2,S} {4,D} 4 *5 Cd u0 {3,D} {5,S} -5 *2 S u0 px c0 {4,S} {6,S} -6 *3 [O2s,S] ux {5,S} +5 *2 S u0 c0 {4,S} {6,S} +6 *3 [O2s,S] ux {5,S} """, kinetics = None, ) entry( - index = 25, + index = 16, label = "R4SS_SDS", group = """ @@ -228,14 +240,14 @@ 2 *4 Cd u0 {1,S} {3,D} 3 *6 Cd u0 {2,D} {4,S} 4 *5 [Cd,Cs,CO] u0 {3,S} {5,S} -5 *2 S u0 px c0 {4,S} {6,S} -6 *3 [O2s,S] ux {5,S} +5 *2 S u0 c0 {4,S} {6,S} +6 *3 [O2s,S] ux {5,S} """, kinetics = None, ) entry( - index = 26, + index = 17, label = "R4SS_DSS", group = """ @@ -243,45 +255,45 @@ 2 *4 Cd u0 {1,D} {3,S} 3 *6 [Cd,Cs,CO] u0 {2,S} {4,S} 4 *5 [Cd,Cs,CO] u0 {3,S} {5,S} -5 *2 S u0 px c0 {4,S} {6,S} -6 *3 [O2s,S] ux {5,S} +5 *2 S u0 c0 {4,S} {6,S} +6 *3 [O2s,S] ux {5,S} """, kinetics = None, ) entry( - index = 27, + index = 18, label = "R4SS_DSD", group = """ -1 *1 R!H u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 Cd u0 {2,S} {4,D} -4 *5 Cd u0 {3,D} {5,S} -5 *2 S u0 px c0 {4,S} {6,S} +1 *1 R!H u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 Cd u0 {2,S} {4,D} +4 *5 Cd u0 {3,D} {5,S} +5 *2 S u0 c0 {4,S} {6,S} 6 *3 [O2s,S] ux {5,S} """, kinetics = None, ) entry( - index = 42, + index = 19, label = "R5SS", - group = + group = """ 1 *1 R!H u1 {2,[S,D]} 2 *4 R!H u0 {1,[S,D]} {3,[S,D]} 3 *6 R!H u0 {2,[S,D]} {4,[S,D]} 4 *7 R!H u0 {3,[S,D]} {5,[S,D]} 5 *5 R!H u0 {4,[S,D]} {6,S} -6 *2 S u0 px c0 {5,S} {7,S} +6 *2 S u0 c0 {5,S} {7,S} 7 *3 [O2s,S] ux {6,S} """, kinetics = None, ) entry( - index = 45, + index = 20, label = "R5SS_SSSS", group = """ @@ -290,14 +302,14 @@ 3 *6 [Cd,Cs,CO] u0 {2,S} {4,S} 4 *7 [Cd,Cs,CO] u0 {3,S} {5,S} 5 *5 [Cd,Cs,CO] u0 {4,S} {6,S} -6 *2 S u0 px c0 {5,S} {7,S} -7 *3 [O2s,S] ux {6,S} +6 *2 S u0 c0 {5,S} {7,S} +7 *3 [O2s,S] ux {6,S} """, kinetics = None, ) entry( - index = 37, + index = 21, label = "R5SS_SSSSCO", group = """ @@ -306,14 +318,14 @@ 3 *6 [Cd,Cs] u0 {2,S} {4,S} 4 *7 [Cd,Cs] u0 {3,S} {5,S} 5 *5 CO u0 {4,S} {6,S} -6 *2 S u0 px c0 {5,S} {7,S} -7 *3 [O2s,S] ux {6,S} +6 *2 S u0 c0 {5,S} {7,S} +7 *3 [O2s,S] ux {6,S} """, kinetics = None, ) entry( - index = 38, + index = 22, label = "R5SS_SSSD", group = """ @@ -322,14 +334,14 @@ 3 *6 [Cd,Cs,CO] u0 {2,S} {4,S} 4 *7 Cd u0 {3,S} {5,D} 5 *5 Cd u0 {4,D} {6,S} -6 *2 S u0 px c0 {5,S} {7,S} -7 *3 [O2s,S] ux {6,S} +6 *2 S u0 c0 {5,S} {7,S} +7 *3 [O2s,S] ux {6,S} """, kinetics = None, ) entry( - index = 39, + index = 23, label = "R5SS_SSDS", group = """ @@ -338,14 +350,14 @@ 3 *6 Cd u0 {2,S} {4,D} 4 *7 Cd u0 {3,D} {5,S} 5 *5 [Cd,Cs,CO] u0 {4,S} {6,S} -6 *2 S u0 px c0 {5,S} {7,S} -7 *3 [O2s,S] ux {6,S} +6 *2 S u0 c0 {5,S} {7,S} +7 *3 [O2s,S] ux {6,S} """, kinetics = None, ) entry( - index = 40, + index = 24, label = "R5SS_SDSS", group = """ @@ -354,14 +366,14 @@ 3 *6 Cd u0 {2,D} {4,S} 4 *7 [Cd,Cs,CO] u0 {3,S} {5,S} 5 *5 [Cd,Cs,CO] u0 {4,S} {6,S} -6 *2 S u0 px c0 {5,S} {7,S} -7 *3 [O2s,S] ux {6,S} +6 *2 S u0 c0 {5,S} {7,S} +7 *3 [O2s,S] ux {6,S} """, kinetics = None, ) entry( - index = 41, + index = 25, label = "R5SS_DSSS", group = """ @@ -370,46 +382,46 @@ 3 *6 [Cd,Cs,CO] u0 {2,S} {4,S} 4 *7 [Cd,Cs,CO] u0 {3,S} {5,S} 5 *5 [Cd,Cs,CO] u0 {4,S} {6,S} -6 *2 S u0 px c0 {5,S} {7,S} -7 *3 [O2s,S] ux {6,S} +6 *2 S u0 c0 {5,S} {7,S} +7 *3 [O2s,S] ux {6,S} """, kinetics = None, ) entry( - index = 42, + index = 26, label = "R5SS_SDSD", group = """ -1 *1 R!H u1 {2,S} -2 *4 Cd u0 {1,S} {3,D} -3 *6 Cd u0 {2,D} {4,S} -4 *7 Cd u0 {3,S} {5,D} -5 *5 Cd u0 {4,D} {6,S} -6 *2 S u0 px c0 {5,S} {7,S} +1 *1 R!H u1 {2,S} +2 *4 Cd u0 {1,S} {3,D} +3 *6 Cd u0 {2,D} {4,S} +4 *7 Cd u0 {3,S} {5,D} +5 *5 Cd u0 {4,D} {6,S} +6 *2 S u0 c0 {5,S} {7,S} 7 *3 [O2s,S] ux {6,S} """, kinetics = None, ) entry( - index = 43, + index = 27, label = "R5SS_DSDS", group = """ -1 *1 R!H u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 Cd u0 {2,S} {4,D} -4 *7 Cd u0 {3,D} {5,S} -5 *5 Cd u0 {4,S} {6,S} -6 *2 S u0 px c0 {5,S} {7,S} +1 *1 R!H u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 Cd u0 {2,S} {4,D} +4 *7 Cd u0 {3,D} {5,S} +5 *5 Cd u0 {4,S} {6,S} +6 *2 S u0 c0 {5,S} {7,S} 7 *3 [O2s,S] ux {6,S} """, kinetics = None, ) entry( - index = 52, + index = 28, label = "Cd_rad_out", group = """ @@ -420,7 +432,7 @@ ) entry( - index = 53, + index = 29, label = "Cd_rad_in", group = """ @@ -431,7 +443,7 @@ ) entry( - index = 54, + index = 30, label = "Cd_pri_rad_in", group = """ @@ -442,18 +454,18 @@ ) entry( - index = 55, + index = 31, label = "Cd_sec_rad_in", group = """ -1 *1 Cd u1 {2,S} -2 R!H u0 {1,S} +1 *1 Cd u1 {2,S} +2 R!H u0 {1,S} """, kinetics = None, ) entry( - index = 56, + index = 32, label = "Cd_rad_in/NonDeC", group = """ @@ -464,7 +476,7 @@ ) entry( - index = 57, + index = 33, label = "Cd_rad_in/NonDeO", group = """ @@ -475,7 +487,7 @@ ) entry( - index = 75, + index = 34, label = "Cd_rad_in/NonDeN", group = """ @@ -486,7 +498,7 @@ ) entry( - index = 58, + index = 35, label = "Cd_rad_in/OneDe", group = """ @@ -497,7 +509,7 @@ ) entry( - index = 60, + index = 36, label = "Cs_rad_intra", group = """ @@ -509,274 +521,263 @@ ) entry( - index = 61, - label = "C_pri_rad_intra", - group = -""" -1 *1 Cs u1 {2,S} {3,S} -2 H u0 {1,S} -3 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 62, - label = "C_sec_rad_intra", + index = 37, + label = "C_ter_rad_intra", group = """ 1 *1 Cs u1 {2,S} {3,S} -2 H u0 {1,S} +2 R!H u0 {1,S} 3 R!H u0 {1,S} """, kinetics = None, ) entry( - index = 63, - label = "C_rad/H/NonDeC_intra", + index = 38, + label = "C_rad/NonDeC_intra", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 H u0 {1,S} -3 Cs u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 [Cs,O] u0 {1,S} +3 [Cs,O] u0 {1,S} """, kinetics = None, ) entry( - index = 64, - label = "C_rad/H/NonDeO_intra", + index = 39, + label = "C_rad/Cs3_intra", group = """ 1 *1 Cs u1 {2,S} {3,S} -2 H u0 {1,S} -3 O2s u0 {1,S} +2 Cs u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 76, - label = "C_rad/H/NonDeN_intra", + index = 40, + label = "C_rad/NDMustO_intra", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 H u0 {1,S} -3 N3s u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 O u0 {1,S} +3 [Cs,O] u0 {1,S} """, kinetics = None, ) entry( - index = 65, - label = "C_rad/H/OneDe_intra", + index = 41, + label = "C_rad/OneDe_intra", group = """ 1 *1 Cs u1 {2,S} {3,S} -2 H u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} +2 [Cd,Ct,Cb,CO] u0 {1,S} +3 [Cs,O] u0 {1,S} """, kinetics = None, ) entry( - index = 66, - label = "C_ter_rad_intra", + index = 42, + label = "C_rad/Cs2_intra", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 R!H u0 {1,S} -3 R!H u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 [Cd,Ct,Cb,CO] u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 67, - label = "C_rad/NonDeC_intra", + index = 43, + label = "C_rad/ODMustO_intra", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 [Cs,O] u0 {1,S} -3 [Cs,O] u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 [Cd,Ct,Cb,CO] u0 {1,S} +3 O u0 {1,S} """, kinetics = None, ) entry( - index = 68, - label = "C_rad/Cs3_intra", + index = 44, + label = "C_rad/TwoDe_intra", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 [Cd,Ct,Cb,CO] u0 {1,S} +3 [Cd,Ct,Cb,CO] u0 {1,S} """, kinetics = None, ) entry( - index = 69, - label = "C_rad/NDMustO_intra", + index = 45, + label = "C_sec_rad_intra", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 O u0 {1,S} -3 [Cs,O] u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 H u0 {1,S} +3 R!H u0 {1,S} """, kinetics = None, ) entry( - index = 70, - label = "C_rad/OneDe_intra", + index = 46, + label = "C_rad/H/NonDeC_intra", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 [Cs,O] u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 H u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 71, - label = "C_rad/Cs2_intra", + index = 47, + label = "C_rad/H/NonDeO_intra", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 Cs u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 H u0 {1,S} +3 O2s u0 {1,S} """, kinetics = None, ) entry( - index = 72, - label = "C_rad/ODMustO_intra", + index = 48, + label = "C_rad/H/NonDeN_intra", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} -3 O u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 H u0 {1,S} +3 N3s u0 {1,S} """, kinetics = None, ) entry( - index = 73, - label = "C_rad/TwoDe_intra", + index = 49, + label = "C_rad/H/OneDe_intra", group = """ 1 *1 Cs u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO] u0 {1,S} +2 H u0 {1,S} 3 [Cd,Ct,Cb,CO] u0 {1,S} """, kinetics = None, ) entry( - index = 74, - label = "N_rad", + index = 50, + label = "C_pri_rad_intra", group = """ -1 *1 N u1 +1 *1 Cs u1 {2,S} {3,S} +2 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 75, - label = "SS_intra", + index = 51, + label = "N_rad", group = """ -1 *2 S u0 px c0 {2,S} -2 *3 [O2s,S] ux {1,S} +1 *1 N u1 """, kinetics = None, ) entry( - index = 1, + index = 52, label = "SS", group = "OR{SSJ, SSH, SSR}", kinetics = None, ) entry( - index = 76, + index = 53, label = "SSJ", group = """ -1 *2 S u0 px c0 {2,S} -2 *3 S u1 {1,S} +1 *2 S u0 c0 {2,S} +2 *3 S u1 {1,S} """, kinetics = None, ) entry( - index = 77, + index = 54, label = "SSH", group = """ -1 *2 S u0 px c0 {2,S} +1 *2 S u0 c0 {2,S} 2 *3 S u0 {1,S} {3,S} -3 H u0 {2,S} +3 H u0 {2,S} """, kinetics = None, ) entry( - index = 78, + index = 55, label = "SSR", group = """ -1 *2 S u0 px c0 {2,S} +1 *2 S u0 c0 {2,S} 2 *3 S u0 {1,S} {3,S} -3 R!H u0 {2,S} +3 R!H u0 {2,S} """, kinetics = None, ) entry( - index = 1, + index = 56, label = "SO", group = "OR{SOJ, SOH, SOR}", kinetics = None, ) entry( - index = 76, + index = 57, label = "SOJ", group = """ -1 *2 S u0 px c0 {2,S} -2 *3 O2s u1 {1,S} +1 *2 S u0 c0 {2,S} +2 *3 O2s u1 {1,S} """, kinetics = None, ) entry( - index = 77, + index = 58, label = "SOH", group = """ -1 *2 S u0 px c0 {2,S} +1 *2 S u0 c0 {2,S} 2 *3 O2s u0 {1,S} {3,S} -3 H u0 {2,S} +3 H u0 {2,S} """, kinetics = None, ) entry( - index = 78, + index = 59, label = "SOR", group = """ -1 *2 S u0 px c0 {2,S} -2 *3 O2s u0 {1,S} {3,S} -3 R!H u0 {2,S} +1 *2 S u0 c0 {2,S} +2 *3 O2s u0 {1,S} {3,S} +3 R!H u0 {2,S} """, kinetics = None, ) diff --git a/input/kinetics/families/Cyclic_Thioether_Formation/rules.py b/input/kinetics/families/Cyclic_Thioether_Formation/rules.py index ba96d73c7c..cb579be38e 100644 --- a/input/kinetics/families/Cyclic_Thioether_Formation/rules.py +++ b/input/kinetics/families/Cyclic_Thioether_Formation/rules.py @@ -6,7 +6,6 @@ longDesc = u""" """ - entry( index = 812, label = "RnSS;Y_rad_intra;SS_intra", diff --git a/input/kinetics/families/Cyclic_Thioether_Formation/training/reactions.py b/input/kinetics/families/Cyclic_Thioether_Formation/training/reactions.py index 19aea96314..4757383251 100644 --- a/input/kinetics/families/Cyclic_Thioether_Formation/training/reactions.py +++ b/input/kinetics/families/Cyclic_Thioether_Formation/training/reactions.py @@ -7,4 +7,3 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ - From 419c9de0b8942b2a12e4f5b80dcb30ab49b99b31 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Thu, 14 Jun 2018 14:59:12 -0400 Subject: [PATCH 139/203] rank update Cyclopentadiene_scission --- .../families/Cyclopentadiene_scission/groups.py | 15 ++++++++------- .../families/Cyclopentadiene_scission/rules.py | 2 +- .../training/reactions.py | 8 +++----- 3 files changed, 12 insertions(+), 13 deletions(-) diff --git a/input/kinetics/families/Cyclopentadiene_scission/groups.py b/input/kinetics/families/Cyclopentadiene_scission/groups.py index ae49540581..d5cd729b91 100644 --- a/input/kinetics/families/Cyclopentadiene_scission/groups.py +++ b/input/kinetics/families/Cyclopentadiene_scission/groups.py @@ -13,35 +13,36 @@ reverse = "Intra_singlet_carbene_addition" +reversible = True recipe(actions=[ ['BREAK_BOND', '*1', 1, '*2'], ['CHANGE_BOND', '*2', -1, '*3'], ['CHANGE_BOND', '*4', -1, '*5'], ['CHANGE_BOND', '*1', 1, '*5'], ['CHANGE_BOND', '*4', 1, '*3'], - ['GAIN_PAIR', '*2', '1'] + ['GAIN_PAIR', '*2', '1'], ]) boundaryAtoms = ["*1", "*2"] entry( - index = 1, + index = 0, label = "CPD_backbone", - group ='OR{fused_CPD_cyclopropane_bicyclic}', + group = "OR{fused_CPD_cyclopropane_bicyclic}", kinetics = None, ) entry( - index = 2, + index = 1, label = "fused_CPD_cyclopropane_bicyclic", - group = + group = """ -1 *1 C u0 {2,S} {5,S} {6,S} +1 *1 C u0 {2,S} {5,S} {6,S} 2 *2 Cd u0 {1,S} {3,D} {6,S} 3 *3 Cd u0 {2,D} {4,S} 4 *4 Cd u0 {3,S} {5,D} 5 *5 Cd u0 {1,S} {4,D} -6 C u0 {1,S} {2,S} +6 C u0 {1,S} {2,S} """, kinetics = None, ) diff --git a/input/kinetics/families/Cyclopentadiene_scission/rules.py b/input/kinetics/families/Cyclopentadiene_scission/rules.py index b3344bdb02..1e62239c13 100644 --- a/input/kinetics/families/Cyclopentadiene_scission/rules.py +++ b/input/kinetics/families/Cyclopentadiene_scission/rules.py @@ -5,4 +5,4 @@ shortDesc = u"Scission of one of the adjacent single bonds in a CPD subunit to form a conjugated singlet carbene" longDesc = u""" -""" \ No newline at end of file +""" diff --git a/input/kinetics/families/Cyclopentadiene_scission/training/reactions.py b/input/kinetics/families/Cyclopentadiene_scission/training/reactions.py index cddb72da67..13344be2f8 100644 --- a/input/kinetics/families/Cyclopentadiene_scission/training/reactions.py +++ b/input/kinetics/families/Cyclopentadiene_scission/training/reactions.py @@ -7,14 +7,12 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ - - entry( - index = 1, + index = 0, label = "C6H6 <=> C6H6-2", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(1.45e+12, 's^-1'), n=0.194, Ea=(32.274, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""", longDesc = u""" From 6e79acc1af608b40a58deda5bdbf1bc204be44e4 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Thu, 14 Jun 2018 14:59:35 -0400 Subject: [PATCH 140/203] rank update Diels_alder_addition --- .../families/Diels_alder_addition/groups.py | 677 +++++++++--------- .../families/Diels_alder_addition/rules.py | 65 +- 2 files changed, 377 insertions(+), 365 deletions(-) diff --git a/input/kinetics/families/Diels_alder_addition/groups.py b/input/kinetics/families/Diels_alder_addition/groups.py index f5e22efc73..a2782fabe1 100644 --- a/input/kinetics/families/Diels_alder_addition/groups.py +++ b/input/kinetics/families/Diels_alder_addition/groups.py @@ -11,6 +11,7 @@ reverse = "Retro_Diels_Alder_Addition" +reversible = True recipe(actions=[ ['CHANGE_BOND', '*1', -1, '*2'], ['CHANGE_BOND', '*3', -1, '*4'], @@ -21,9 +22,10 @@ ]) entry( - index = 1, + index = 0, label = "diene_out", - group = """ + group = +""" 1 *3 Cd u0 {2,D} 2 *4 Cd u0 {1,D} {3,S} 3 *5 Cd u0 {2,S} {4,D} @@ -33,7 +35,7 @@ ) entry( - index = 2, + index = 1, label = "diene_in", group = """ @@ -44,126 +46,14 @@ ) entry( - index = 3, + index = 2, label = "{ene,yne}", - group = "OR{ene,yne}", - kinetics = None, -) - -entry( - index = 3, - label = "ene", - group = -""" -1 *1 [Cd,Cdd,CO,CS,O2d,S2d,S4d,S6d,N3d,N5dc] u0 {2,D} -2 *2 [Cd,CO,CS,O2d,S2d,S4d,S6d,N3d,N5dc] u0 {1,D} -""", - kinetics = None, -) - -entry( - index = 3, - label = "allene", - group = -""" -1 *1 Cdd u0 {2,D} -2 *2 Cd u0 {1,D} -""", + group = "OR{ene, yne}", kinetics = None, ) entry( index = 3, - label = "allene_unsub", - group = -""" -1 *1 Cdd u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 H u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 3, - label = "allene_monosub", - group = -""" -1 *1 Cdd u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} {4,S} -3 R!H u0 {2,S} -4 H u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 3, - label = "allene_disub", - group = -""" -1 *1 Cdd u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} {4,S} -3 R!H u0 {2,S} -4 R!H u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 3, - label = "yne", - group = -""" -1 *1 [Ct,S4t,S6t,S6td,S6tt,N3t,N5tc] u0 {2,T} -2 *2 [Ct,S4t,S6t,S6td,S6tt,N3t,N5tc] u0 {1,T} -""", - kinetics = None, -) - -entry( - index = 3, - label = "yne_unsub_unsub", - group = -""" -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 H u0 {1,S} -4 H u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 3, - label = "yne_unsub_monosub", - group = -""" -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 H u0 {1,S} -4 R!H u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 3, - label = "yne_monosub_monosub", - group = -""" -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 R!H u0 {1,S} -4 R!H u0 {2,S} -""", - kinetics = None, -) - - -entry( - index = 4, label = "diene_5ring_out", group = """ @@ -179,7 +69,7 @@ ) entry( - index = 5, + index = 4, label = "diene_5ring_H_H_out", group = """ @@ -195,7 +85,7 @@ ) entry( - index = 6, + index = 5, label = "diene_5ring_H_Nd_out", group = """ @@ -211,7 +101,7 @@ ) entry( - index = 7, + index = 6, label = "diene_5ring_Nd_Nd_out", group = """ @@ -227,7 +117,7 @@ ) entry( - index = 8, + index = 7, label = "diene_unsub_unsub_out", group = """ @@ -244,7 +134,7 @@ ) entry( - index = 5, + index = 8, label = "diene_unsub_monosub_out", group = """ @@ -261,7 +151,7 @@ ) entry( - index = 6, + index = 9, label = "diene_unsub_monosubNd_out", group = """ @@ -278,7 +168,7 @@ ) entry( - index = 11, + index = 10, label = "diene_unsub_monosubDe_out", group = """ @@ -295,7 +185,7 @@ ) entry( - index = 12, + index = 11, label = "diene_unsub_disub_out", group = """ @@ -312,7 +202,7 @@ ) entry( - index = 13, + index = 12, label = "diene_unsub_disubNd2_out", group = """ @@ -329,7 +219,7 @@ ) entry( - index = 14, + index = 13, label = "diene_unsub_disubNdDe_out", group = """ @@ -346,7 +236,7 @@ ) entry( - index = 15, + index = 14, label = "diene_unsub_disubDe2_out", group = """ @@ -363,7 +253,7 @@ ) entry( - index = 16, + index = 15, label = "diene_monosub_monosub_out", group = """ @@ -380,7 +270,7 @@ ) entry( - index = 17, + index = 16, label = "diene_monosubNd_monosubNd_out", group = """ @@ -397,7 +287,7 @@ ) entry( - index = 18, + index = 17, label = "diene_monosubNd_monosubDe_out", group = """ @@ -414,7 +304,7 @@ ) entry( - index = 19, + index = 18, label = "diene_monosubDe_monosubDe_out", group = """ @@ -431,7 +321,7 @@ ) entry( - index = 20, + index = 19, label = "diene_monosub_disub_out", group = """ @@ -448,7 +338,7 @@ ) entry( - index = 21, + index = 20, label = "diene_monosubNd_disubNd2_out", group = """ @@ -465,7 +355,7 @@ ) entry( - index = 22, + index = 21, label = "diene_monosubNd_disubNdDe_out", group = """ @@ -482,7 +372,7 @@ ) entry( - index = 23, + index = 22, label = "diene_monosubNd_disubDe2_out", group = """ @@ -499,7 +389,7 @@ ) entry( - index = 24, + index = 23, label = "diene_monosubDe_disubNd2_out", group = """ @@ -516,7 +406,7 @@ ) entry( - index = 25, + index = 24, label = "diene_monosubDe_disubNdDe_out", group = """ @@ -533,7 +423,7 @@ ) entry( - index = 26, + index = 25, label = "diene_monosubDe_disubDe2_out", group = """ @@ -550,7 +440,7 @@ ) entry( - index = 27, + index = 26, label = "diene_disub_disub_out", group = """ @@ -567,7 +457,7 @@ ) entry( - index = 28, + index = 27, label = "diene_disubNd2_disubNd2_out", group = """ @@ -584,7 +474,7 @@ ) entry( - index = 29, + index = 28, label = "diene_disubNd2_disubDe_out", group = """ @@ -601,7 +491,7 @@ ) entry( - index = 30, + index = 29, label = "diene_disubDe_disubDe_out", group = """ @@ -618,7 +508,7 @@ ) entry( - index = 31, + index = 30, label = "diene_in_2H", group = """ @@ -631,7 +521,7 @@ ) entry( - index = 28, + index = 31, label = "diene_in_HNd", group = """ @@ -644,7 +534,7 @@ ) entry( - index = 29, + index = 32, label = "diene_in_HDe", group = """ @@ -657,7 +547,7 @@ ) entry( - index = 30, + index = 33, label = "diene_in_NdH", group = """ @@ -670,7 +560,7 @@ ) entry( - index = 31, + index = 34, label = "diene_in_DeH", group = """ @@ -683,7 +573,7 @@ ) entry( - index = 32, + index = 35, label = "diene_in_Nd2", group = """ @@ -696,7 +586,7 @@ ) entry( - index = 33, + index = 36, label = "diene_in_NdDe", group = """ @@ -709,7 +599,7 @@ ) entry( - index = 34, + index = 37, label = "diene_in_DeNd", group = """ @@ -722,7 +612,7 @@ ) entry( - index = 35, + index = 38, label = "diene_in_De2", group = """ @@ -735,7 +625,18 @@ ) entry( - index = 36, + index = 39, + label = "ene", + group = +""" +1 *1 [Cd,Cdd,CO,CS,O2d,S2d,S4d,S6d,N3d,N5dc] u0 {2,D} +2 *2 [Cd,CO,CS,O2d,S2d,S4d,S6d,N3d,N5dc] u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 40, label = "ene_unsub_unsub", group = """ @@ -750,7 +651,7 @@ ) entry( - index = 37, + index = 41, label = "ene_unsub_monosub", group = """ @@ -765,7 +666,7 @@ ) entry( - index = 38, + index = 42, label = "ene_2H_HNd", group = """ @@ -780,7 +681,7 @@ ) entry( - index = 39, + index = 43, label = "ene_2H_HDe", group = """ @@ -795,7 +696,7 @@ ) entry( - index = 40, + index = 44, label = "ene_monosub_unsub", group = """ @@ -810,7 +711,7 @@ ) entry( - index = 41, + index = 45, label = "ene_HNd_2H", group = """ @@ -825,7 +726,7 @@ ) entry( - index = 42, + index = 46, label = "ene_HDe_2H", group = """ @@ -840,7 +741,7 @@ ) entry( - index = 43, + index = 47, label = "ene_monosub_monosub", group = """ @@ -855,7 +756,7 @@ ) entry( - index = 44, + index = 48, label = "ene_HNd_HNd", group = """ @@ -870,7 +771,7 @@ ) entry( - index = 45, + index = 49, label = "ene_HNd_HDe", group = """ @@ -885,7 +786,7 @@ ) entry( - index = 46, + index = 50, label = "ene_HDe_HNd", group = """ @@ -900,7 +801,7 @@ ) entry( - index = 47, + index = 51, label = "ene_HDe_HDe", group = """ @@ -915,7 +816,7 @@ ) entry( - index = 48, + index = 52, label = "ene_unsub_disub", group = """ @@ -930,7 +831,7 @@ ) entry( - index = 49, + index = 53, label = "ene_2H_Nd2", group = """ @@ -945,7 +846,7 @@ ) entry( - index = 50, + index = 54, label = "ene_2H_NdDe", group = """ @@ -960,7 +861,7 @@ ) entry( - index = 51, + index = 55, label = "ene_2H_De2", group = """ @@ -975,7 +876,7 @@ ) entry( - index = 52, + index = 56, label = "ene_disub_unsub", group = """ @@ -990,7 +891,7 @@ ) entry( - index = 53, + index = 57, label = "ene_Nd2_2H", group = """ @@ -1005,7 +906,7 @@ ) entry( - index = 54, + index = 58, label = "ene_NdDe_2H", group = """ @@ -1020,7 +921,7 @@ ) entry( - index = 55, + index = 59, label = "ene_De2_2H", group = """ @@ -1035,7 +936,7 @@ ) entry( - index = 56, + index = 60, label = "ene_monosub_disub", group = """ @@ -1050,7 +951,7 @@ ) entry( - index = 57, + index = 61, label = "ene_HNd_Nd2", group = """ @@ -1065,7 +966,7 @@ ) entry( - index = 58, + index = 62, label = "ene_HNd_NdDe", group = """ @@ -1080,7 +981,7 @@ ) entry( - index = 59, + index = 63, label = "ene_HNd_De2", group = """ @@ -1095,7 +996,7 @@ ) entry( - index = 60, + index = 64, label = "ene_HDe_Nd2", group = """ @@ -1110,7 +1011,7 @@ ) entry( - index = 61, + index = 65, label = "ene_HDe_NdDe", group = """ @@ -1125,7 +1026,7 @@ ) entry( - index = 62, + index = 66, label = "ene_HDe_De2", group = """ @@ -1140,7 +1041,7 @@ ) entry( - index = 63, + index = 67, label = "ene_disub_monosub", group = """ @@ -1155,7 +1056,7 @@ ) entry( - index = 64, + index = 68, label = "ene_Nd2_HNd", group = """ @@ -1170,7 +1071,7 @@ ) entry( - index = 65, + index = 69, label = "ene_Nd2_HDe", group = """ @@ -1185,7 +1086,7 @@ ) entry( - index = 66, + index = 70, label = "ene_NdDe_HNd", group = """ @@ -1200,7 +1101,7 @@ ) entry( - index = 67, + index = 71, label = "ene_NdDe_HDe", group = """ @@ -1215,7 +1116,7 @@ ) entry( - index = 68, + index = 72, label = "ene_De2_HNd", group = """ @@ -1230,7 +1131,7 @@ ) entry( - index = 69, + index = 73, label = "ene_De2_HDe", group = """ @@ -1245,7 +1146,7 @@ ) entry( - index = 70, + index = 74, label = "ene_disub_disub", group = """ @@ -1260,7 +1161,7 @@ ) entry( - index = 71, + index = 75, label = "ene_Nd2_Nd2", group = """ @@ -1275,7 +1176,7 @@ ) entry( - index = 72, + index = 76, label = "ene_Nd2_NdDe", group = """ @@ -1290,7 +1191,7 @@ ) entry( - index = 73, + index = 77, label = "ene_Nd2_De2", group = """ @@ -1305,7 +1206,7 @@ ) entry( - index = 74, + index = 78, label = "ene_NdDe_Nd2", group = """ @@ -1320,7 +1221,7 @@ ) entry( - index = 75, + index = 79, label = "ene_NdDe_NdDe", group = """ @@ -1335,7 +1236,7 @@ ) entry( - index = 76, + index = 80, label = "ene_NdDe_De2", group = """ @@ -1350,7 +1251,7 @@ ) entry( - index = 77, + index = 81, label = "ene_De2_Nd2", group = """ @@ -1365,7 +1266,7 @@ ) entry( - index = 78, + index = 82, label = "ene_De2_NdDe", group = """ @@ -1380,7 +1281,7 @@ ) entry( - index = 79, + index = 83, label = "ene_De2_De2", group = """ @@ -1394,6 +1295,106 @@ kinetics = None, ) +entry( + index = 84, + label = "allene", + group = +""" +1 *1 Cdd u0 {2,D} +2 *2 Cd u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 85, + label = "allene_unsub", + group = +""" +1 *1 Cdd u0 {2,D} +2 *2 Cd u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 86, + label = "allene_monosub", + group = +""" +1 *1 Cdd u0 {2,D} +2 *2 Cd u0 {1,D} {3,S} {4,S} +3 R!H u0 {2,S} +4 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 87, + label = "allene_disub", + group = +""" +1 *1 Cdd u0 {2,D} +2 *2 Cd u0 {1,D} {3,S} {4,S} +3 R!H u0 {2,S} +4 R!H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 88, + label = "yne", + group = +""" +1 *1 [Ct,S4t,S6t,S6td,S6tt,N3t,N5tc] u0 {2,T} +2 *2 [Ct,S4t,S6t,S6td,S6tt,N3t,N5tc] u0 {1,T} +""", + kinetics = None, +) + +entry( + index = 89, + label = "yne_unsub_unsub", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 H u0 {1,S} +4 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 90, + label = "yne_unsub_monosub", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 H u0 {1,S} +4 R!H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 91, + label = "yne_monosub_monosub", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 R!H u0 {1,S} +4 R!H u0 {2,S} +""", + kinetics = None, +) + tree( """ L1: diene_out @@ -1435,55 +1436,55 @@ L2: diene_in_DeNd L2: diene_in_De2 L1: {ene,yne} - L2: ene - L3: ene_unsub_unsub - L3: ene_unsub_monosub - L4: ene_2H_HNd - L4: ene_2H_HDe - L3: ene_monosub_unsub - L4: ene_HNd_2H - L4: ene_HDe_2H - L3: ene_monosub_monosub - L4: ene_HNd_HNd - L4: ene_HNd_HDe - L4: ene_HDe_HNd - L4: ene_HDe_HDe - L3: ene_unsub_disub - L4: ene_2H_Nd2 - L4: ene_2H_NdDe - L4: ene_2H_De2 - L3: ene_disub_unsub - L4: ene_Nd2_2H - L4: ene_NdDe_2H - L4: ene_De2_2H - L3: ene_monosub_disub - L4: ene_HNd_Nd2 - L4: ene_HNd_NdDe - L4: ene_HNd_De2 - L4: ene_HDe_Nd2 - L4: ene_HDe_NdDe - L4: ene_HDe_De2 - L3: ene_disub_monosub - L4: ene_Nd2_HNd - L4: ene_Nd2_HDe - L4: ene_NdDe_HNd - L4: ene_NdDe_HDe - L4: ene_De2_HNd - L4: ene_De2_HDe - L3: ene_disub_disub - L4: ene_Nd2_Nd2 - L4: ene_Nd2_NdDe - L4: ene_Nd2_De2 - L4: ene_NdDe_Nd2 - L4: ene_NdDe_NdDe - L4: ene_NdDe_De2 - L4: ene_De2_Nd2 - L4: ene_De2_NdDe - L4: ene_De2_De2 + L2: ene + L3: ene_unsub_unsub + L3: ene_unsub_monosub + L4: ene_2H_HNd + L4: ene_2H_HDe + L3: ene_monosub_unsub + L4: ene_HNd_2H + L4: ene_HDe_2H + L3: ene_monosub_monosub + L4: ene_HNd_HNd + L4: ene_HNd_HDe + L4: ene_HDe_HNd + L4: ene_HDe_HDe + L3: ene_unsub_disub + L4: ene_2H_Nd2 + L4: ene_2H_NdDe + L4: ene_2H_De2 + L3: ene_disub_unsub + L4: ene_Nd2_2H + L4: ene_NdDe_2H + L4: ene_De2_2H + L3: ene_monosub_disub + L4: ene_HNd_Nd2 + L4: ene_HNd_NdDe + L4: ene_HNd_De2 + L4: ene_HDe_Nd2 + L4: ene_HDe_NdDe + L4: ene_HDe_De2 + L3: ene_disub_monosub + L4: ene_Nd2_HNd + L4: ene_Nd2_HDe + L4: ene_NdDe_HNd + L4: ene_NdDe_HDe + L4: ene_De2_HNd + L4: ene_De2_HDe + L3: ene_disub_disub + L4: ene_Nd2_Nd2 + L4: ene_Nd2_NdDe + L4: ene_Nd2_De2 + L4: ene_NdDe_Nd2 + L4: ene_NdDe_NdDe + L4: ene_NdDe_De2 + L4: ene_De2_Nd2 + L4: ene_De2_NdDe + L4: ene_De2_De2 L3: allene - L4: allene_unsub - L4: allene_monosub - L4: allene_disub + L4: allene_unsub + L4: allene_monosub + L4: allene_disub L2: yne L3: yne_unsub_unsub L3: yne_unsub_monosub @@ -1492,13 +1493,10 @@ ) forbidden( - label = "threeMemberedRing_2342", + label = "allene_avoid_doublecounting", group = """ -1 *3 Cd u0 {2,D} -2 *4 Cd u0 {1,D} {3,S} {4,S} -3 *5 Cd u0 {2,S} {4,D} -4 *6 Cd u0 {2,S} {3,D} +1 *2 Cdd u0 """, shortDesc = u"""""", longDesc = @@ -1508,13 +1506,15 @@ ) forbidden( - label = "threeMemberedRing_3213", + label = "benzene_diene1", group = """ -1 *3 Cd u0 {2,D} {3,S} +1 *3 Cd u0 {2,D} {6,S} 2 *4 Cd u0 {1,D} {3,S} -3 *5 Cd u0 {1,S} {2,S} {4,D} -4 *6 Cd u0 {3,D} +3 *5 Cd u0 {2,S} {4,D} +4 *6 Cd u0 {3,D} {5,S} +5 Cd ux {4,S} {6,D} +6 Cd ux {1,S} {5,D} """, shortDesc = u"""""", longDesc = @@ -1524,10 +1524,15 @@ ) forbidden( - label = "allene_avoid_doublecounting", + label = "benzene_diene2", group = """ -1 *2 Cdd u0 +1 *3 Cd u0 {2,D} {6,S} +2 *4 Cd u0 {1,D} {3,S} +3 *5 Cd u0 {2,S} {4,D} +4 *6 Cd u0 {3,D} {5,S} +5 *8 Cd ux {4,S} {6,D} +6 *7 Cd ux {1,S} {5,D} """, shortDesc = u"""""", longDesc = @@ -1540,12 +1545,12 @@ label = "benzene_diene_partial1", group = """ -1 *3 Cd u0 {2,D} {6,S} +1 *3 Cd u0 {2,D} {6,S} 2 *4 Cd u0 {1,D} {3,S} 3 Cd ux {2,S} {4,D} -4 Cd ux {3,D} {5,S} +4 Cd ux {3,D} {5,S} 5 Cd ux {4,S} {6,D} -6 Cd ux {5,D} {1,S} +6 Cd ux {1,S} {5,D} """, shortDesc = u"""""", longDesc = @@ -1558,12 +1563,12 @@ label = "benzene_diene_partial2", group = """ -1 *5 Cd u0 {2,D} {6,S} +1 *5 Cd u0 {2,D} {6,S} 2 *6 Cd u0 {1,D} {3,S} 3 Cd ux {2,S} {4,D} -4 Cd ux {3,D} {5,S} +4 Cd ux {3,D} {5,S} 5 Cd ux {4,S} {6,D} -6 Cd ux {5,D} {1,S} +6 Cd ux {1,S} {5,D} """, shortDesc = u"""""", longDesc = @@ -1573,15 +1578,15 @@ ) forbidden( - label = "benzene_diene1", + label = "benzene_ene", group = """ -1 *3 Cd u0 {2,D} {6,S} -2 *4 Cd u0 {1,D} {3,S} -3 *5 Cd u0 {2,S} {4,D} -4 *6 Cd u0 {3,D} {5,S} +1 *1 Cd u0 {2,D} {6,S} +2 *2 Cd u0 {1,D} {3,S} +3 Cd ux {2,S} {4,D} +4 Cd ux {3,D} {5,S} 5 Cd ux {4,S} {6,D} -6 Cd ux {5,D} {1,S} +6 Cd ux {1,S} {5,D} """, shortDesc = u"""""", longDesc = @@ -1591,15 +1596,17 @@ ) forbidden( - label = "benzene_diene2", + label = "benzene_monoSub1", group = """ -1 *3 Cd u0 {2,D} {6,S} +1 *3 Cd u0 {2,D} {6,S} {7,S} 2 *4 Cd u0 {1,D} {3,S} 3 *5 Cd u0 {2,S} {4,D} -4 *6 Cd u0 {3,D} {5,S} -5 *8 Cd ux {4,S} {6,D} -6 *7 Cd ux {5,D} {1,S} +4 *6 Cd u0 {3,D} {5,S} {8,S} +5 *7 Cd ux {4,S} {6,D} +6 *8 Cd ux {1,S} {5,D} +7 H u0 {1,S} +8 *9 R ux {4,S} """, shortDesc = u"""""", longDesc = @@ -1609,17 +1616,17 @@ ) forbidden( - label = "benzene_monoSub1", + label = "benzene_monoSub2", group = """ -1 *3 Cd u0 {2,D} {6,S} {7,S} +1 *3 Cd u0 {2,D} {5,S} {6,S} 2 *4 Cd u0 {1,D} {3,S} 3 *5 Cd u0 {2,S} {4,D} -4 *6 Cd u0 {3,D} {5,S} {8,S} -5 *7 Cd ux {4,S} {6,D} -6 *8 Cd ux {5,D} {1,S} -7 H u0 {1,S} -8 *9 R ux {4,S} +4 *6 Cd u0 {3,D} {7,S} {8,S} +5 H u0 {1,S} +6 *7 Cd ux {1,S} {8,D} +7 *8 R ux {4,S} +8 *9 Cd ux {4,S} {6,D} """, shortDesc = u"""""", longDesc = @@ -1629,16 +1636,16 @@ ) forbidden( - label = "benzene_monoSub2", + label = "benzene_twoSub1", group = """ -1 *3 Cd u0 {2,D}, {5,S}, {6,S} -2 *4 Cd u0 {1,D}, {3,S} -3 *5 Cd u0 {2,S}, {4,D} -4 *6 Cd u0 {3,D}, {7,S}, {8,S} -5 H u0 {1,S} +1 *3 Cd u0 {2,D} {5,S} {6,S} +2 *4 Cd u0 {1,D} {3,S} +3 *5 Cd u0 {2,S} {4,D} +4 *6 Cd u0 {3,D} {7,S} {8,S} +5 H u0 {1,S} 6 *7 Cd ux {1,S} {8,D} -7 *8 R ux {4,S} +7 *8 R ux {4,S} 8 *9 Cd ux {4,S} {6,D} """, shortDesc = u"""""", @@ -1649,16 +1656,16 @@ ) forbidden( - label = "benzene_twoSub1", + label = "benzene_twoSub2", group = """ -1 *3 Cd u0 {2,D}, {5,S}, {6,S} -2 *4 Cd u0 {1,D}, {3,S} -3 *5 Cd u0 {2,S}, {4,D} -4 *6 Cd u0 {3,D}, {7,S}, {8,S} -5 H u0 {1,S} +1 *3 Cd u0 {2,D} {5,S} {6,S} +2 *4 Cd u0 {1,D} {3,S} +3 *5 Cd u0 {2,S} {4,D} +4 *6 Cd u0 {3,D} {7,S} {8,S} +5 H u0 {1,S} 6 *7 Cd ux {1,S} {8,D} -7 *8 R ux {4,S} +7 *8 R ux {4,S} 8 *9 Cd ux {4,S} {6,D} """, shortDesc = u"""""", @@ -1669,17 +1676,16 @@ ) forbidden( - label = "benzene_twoSub2", + label = "benzyl_isomer1", group = """ -1 *3 Cd u0 {2,D}, {5,S}, {6,S} -2 *4 Cd u0 {1,D}, {3,S} -3 *5 Cd u0 {2,S}, {4,D} -4 *6 Cd u0 {3,D}, {7,S}, {8,S} -5 H u0 {1,S} -6 *7 Cd ux {1,S} {8,D} -7 *8 R ux {4,S} -8 *9 Cd ux {4,S} {6,D} +1 C u0 {2,D} +2 C u0 {1,D} {3,S} {7,S} +3 C u0 {2,S} {4,D} +4 C u0 {3,D} {5,S} +5 C u1 {4,S} {6,S} +6 C u0 {5,S} {7,D} +7 C u0 {2,S} {6,D} """, shortDesc = u"""""", longDesc = @@ -1688,17 +1694,17 @@ """, ) - forbidden( - label = "benzene_ene", + label = "benzyl_isomer2", group = """ -1 *1 Cd u0 {2,D} {6,S} -2 *2 Cd u0 {1,D} {3,S} -3 Cd ux {2,S} {4,D} -4 Cd ux {3,D} {5,S} -5 Cd ux {4,S} {6,D} -6 Cd ux {5,D} {1,S} +1 C u0 {2,D} +2 C u0 {1,D} {3,S} {7,S} +3 C u1 {2,S} {4,S} +4 C u0 {3,S} {5,D} +5 C u0 {4,D} {6,S} +6 C u0 {5,S} {7,D} +7 C u0 {2,S} {6,D} """, shortDesc = u"""""", longDesc = @@ -1708,29 +1714,34 @@ ) forbidden( - label= 'benzyl_isomer1', - group= -""" -1 C 0 {2,D} -2 C 0 {1,D} {3,S} {7,S} -3 C 0 {2,S} {4,D} -4 C 0 {3,D} {5,S} -5 C 1 {4,S} {6,S} -6 C 0 {5,S} {7,D} -7 C 0 {2,S} {6,D} + label = "threeMemberedRing_2342", + group = """ - ) +1 *3 Cd u0 {2,D} +2 *4 Cd u0 {1,D} {3,S} {4,S} +3 *5 Cd u0 {2,S} {4,D} +4 *6 Cd u0 {2,S} {3,D} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) forbidden( - label= 'benzyl_isomer2', - group= -""" -1 C 0 {2,D} -2 C 0 {1,D} {3,S} {7,S} -3 C 1 {2,S} {4,S} -4 C 0 {3,S} {5,D} -5 C 0 {4,D} {6,S} -6 C 0 {5,S} {7,D} -7 C 0 {2,S} {6,D} -""" - ) \ No newline at end of file + label = "threeMemberedRing_3213", + group = +""" +1 *3 Cd u0 {2,D} {3,S} +2 *4 Cd u0 {1,D} {3,S} +3 *5 Cd u0 {1,S} {2,S} {4,D} +4 *6 Cd u0 {3,D} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + diff --git a/input/kinetics/families/Diels_alder_addition/rules.py b/input/kinetics/families/Diels_alder_addition/rules.py index f7986f0880..6ff28030f2 100644 --- a/input/kinetics/families/Diels_alder_addition/rules.py +++ b/input/kinetics/families/Diels_alder_addition/rules.py @@ -17,7 +17,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""default""", ) @@ -32,7 +32,7 @@ Tmin = (464, 'K'), Tmax = (557, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Huybrechts et al. [198]""", longDesc = u""" @@ -54,7 +54,7 @@ Tmin = (464, 'K'), Tmax = (557, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Huybrechts et al. [198]""", longDesc = u""" @@ -76,7 +76,7 @@ Tmin = (515, 'K'), Tmax = (572, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Kistiakowsky et al [112]""", longDesc = u""" @@ -98,7 +98,7 @@ Tmin = (515, 'K'), Tmax = (572, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Kistiakowsky et al [112]""", longDesc = u""" @@ -120,7 +120,7 @@ Tmin = (1000, 'K'), Tmax = (1180, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Simmie [199]""", longDesc = u""" @@ -142,7 +142,7 @@ Tmin = (1000, 'K'), Tmax = (1180, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Simmie [199]""", longDesc = u""" @@ -164,7 +164,7 @@ Tmin = (492, 'K'), Tmax = (606, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Kistiakowsky et al [112]""", longDesc = u""" @@ -186,7 +186,7 @@ Tmin = (492, 'K'), Tmax = (606, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Kistiakowsky et al [112]""", longDesc = u""" @@ -208,7 +208,7 @@ Tmin = (450, 'K'), Tmax = (592, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Huybrechts et al. [109]""", longDesc = u""" @@ -230,7 +230,7 @@ Tmin = (488, 'K'), Tmax = (606, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Huybrechts et al. [108]""", longDesc = u""" @@ -252,7 +252,7 @@ Tmin = (488, 'K'), Tmax = (606, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Huybrechts et al. [108]""", longDesc = u""" @@ -274,7 +274,7 @@ Tmin = (488, 'K'), Tmax = (606, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Huybrechts et al. [108]""", longDesc = u""" @@ -296,7 +296,7 @@ Tmin = (488, 'K'), Tmax = (606, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Huybrechts et al. [108]""", longDesc = u""" @@ -318,7 +318,7 @@ Tmin = (488, 'K'), Tmax = (600, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Huybrechts et al. [108]""", longDesc = u""" @@ -340,7 +340,7 @@ Tmin = (486, 'K'), Tmax = (600, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Huybrechts et al. [108]""", longDesc = u""" @@ -362,7 +362,7 @@ Tmin = (488, 'K'), Tmax = (606, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Huybrechts et al. [108]""", longDesc = u""" @@ -384,7 +384,7 @@ Tmin = (379, 'K'), Tmax = (581, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Van Mele et al [110]""", longDesc = u""" @@ -406,7 +406,7 @@ Tmin = (379, 'K'), Tmax = (581, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Van Mele et al [110]""", longDesc = u""" @@ -428,7 +428,7 @@ Tmin = (437, 'K'), Tmax = (526, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Huybrechts et al. [111]""", longDesc = u""" @@ -450,7 +450,7 @@ Tmin = (437, 'K'), Tmax = (526, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Huybrechts et al. [111]""", longDesc = u""" @@ -472,7 +472,7 @@ Tmin = (379, 'K'), Tmax = (581, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Van Mele et al [110]""", longDesc = u""" @@ -494,7 +494,7 @@ Tmin = (352, 'K'), Tmax = (423, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Benford et al [200]""", longDesc = u""" @@ -516,7 +516,7 @@ Tmin = (352, 'K'), Tmax = (423, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Benford et al [200]""", longDesc = u""" @@ -531,14 +531,14 @@ index = 614, label = "diene_5ring_Nd_Nd_out;diene_in_2H;ene_HNd_HNd", kinetics = ArrheniusEP( - A = (8.11E-02, 'cm^3/(mol*s)'), + A = (0.0811, 'cm^3/(mol*s)'), n = 3.05, alpha = 0, E0 = (24.75, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""A. G. Vandeputte, BMK/cbsb7 HO""", ) @@ -546,14 +546,14 @@ index = 615, label = "diene_unsub_unsub_out;diene_in_2H;yne_unsub_monosub", kinetics = ArrheniusEP( - A = (1.22E-01, 'cm^3/(mol*s)'), + A = (0.122, 'cm^3/(mol*s)'), n = 2.98, alpha = 0, E0 = (28.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""A. G. Vandeputte, BMK/cbsb7 HO, butadiene + propyne""", ) @@ -561,13 +561,14 @@ index = 616, label = "diene_unsub_unsub_out;diene_in_2H;allene_unsub", kinetics = ArrheniusEP( - A = (1.77e-01, 'cm^3/(mol*s)'), + A = (0.177, 'cm^3/(mol*s)'), n = 2.94, alpha = 0, - E0 = (29.0, 'kcal/mol'), + E0 = (29, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""A. G. Vandeputte, BMK/cbsb7 HO, butadiene + allene""", -) \ No newline at end of file +) + From 920fb2f987c3c3e59194937292d9c1cd08fe864d Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Thu, 14 Jun 2018 15:00:02 -0400 Subject: [PATCH 141/203] rank update Disproportionation --- .../families/Disproportionation/groups.py | 917 +++++++++--------- .../families/Disproportionation/rules.py | 602 ++++++------ .../training/dictionary.txt | 41 +- .../Disproportionation/training/reactions.py | 15 +- 4 files changed, 781 insertions(+), 794 deletions(-) diff --git a/input/kinetics/families/Disproportionation/groups.py b/input/kinetics/families/Disproportionation/groups.py index 1fcc45e96d..259691f94d 100644 --- a/input/kinetics/families/Disproportionation/groups.py +++ b/input/kinetics/families/Disproportionation/groups.py @@ -13,6 +13,7 @@ reverse = "Molecular_Addition" +reversible = True recipe(actions=[ ['FORM_BOND', '*1', 1, '*4'], ['BREAK_BOND', '*2', 1, '*4'], @@ -22,28 +23,28 @@ ]) entry( - index = 1, + index = 0, label = "Y_rad_birad_trirad_quadrad", group = "OR{Y_1centerquadrad, Y_1centertrirad, Y_2centerbirad, Y_1centerbirad, Y_rad}", kinetics = None, ) entry( - index = 234, + index = 1, label = "XH_Rrad_birad", group = "OR{XH_Rrad, XH_Rbirad}", kinetics = None, ) entry( - index = 298, + index = 2, label = "Y_1centerquadrad", group = "OR{C_quintet, C_triplet}", kinetics = None, ) entry( - index = 288, + index = 3, label = "C_quintet", group = """ @@ -53,7 +54,7 @@ ) entry( - index = 289, + index = 4, label = "C_triplet", group = """ @@ -63,14 +64,14 @@ ) entry( - index = 200, + index = 5, label = "Y_1centertrirad", group = "OR{N_atom_quartet, N_atom_doublet, CH_quartet, CH_doublet}", kinetics = None, ) entry( - index = 291, + index = 6, label = "N_atom_quartet", group = """ @@ -80,7 +81,7 @@ ) entry( - index = 292, + index = 7, label = "N_atom_doublet", group = """ @@ -90,7 +91,7 @@ ) entry( - index = 202, + index = 8, label = "CH_quartet", group = """ @@ -101,7 +102,7 @@ ) entry( - index = 294, + index = 9, label = "CH_doublet", group = """ @@ -112,14 +113,14 @@ ) entry( - index = 203, + index = 10, label = "Y_2centerbirad", group = "OR{O2b, C2b, S2b}", kinetics = None, ) entry( - index = 204, + index = 11, label = "O2b", group = """ @@ -130,7 +131,7 @@ ) entry( - index = 205, + index = 12, label = "C2b", group = """ @@ -141,7 +142,7 @@ ) entry( - index = 8, + index = 13, label = "S2b", group = """ @@ -152,7 +153,7 @@ ) entry( - index = 3, + index = 14, label = "Y_1centerbirad", group = """ @@ -162,18 +163,18 @@ ) entry( - index = 206, + index = 15, label = "CO_birad_triplet", group = """ -1 *1 C u2 {2,D} +1 *1 C u2 {2,D} 2 O2d u0 {1,D} """, kinetics = None, ) entry( - index = 4, + index = 16, label = "O_atom_triplet", group = """ @@ -183,7 +184,7 @@ ) entry( - index = 700, + index = 17, label = "CS_birad_triplet", group = """ @@ -194,7 +195,7 @@ ) entry( - index = 701, + index = 18, label = "S_atom_triplet", group = """ @@ -204,7 +205,7 @@ ) entry( - index = 5, + index = 19, label = "CH2_triplet", group = """ @@ -216,7 +217,7 @@ ) entry( - index = 207, + index = 20, label = "NH_triplet", group = """ @@ -227,27 +228,27 @@ ) entry( - index = 7, - label = "H_rad", + index = 21, + label = "Y_rad", group = """ -1 *1 H u1 +1 *1 R u1 """, kinetics = None, ) entry( - index = 6, - label = "Y_rad", + index = 22, + label = "H_rad", group = """ -1 *1 R u1 +1 *1 H u1 """, kinetics = None, ) entry( - index = 208, + index = 23, label = "Ct_rad", group = """ @@ -258,7 +259,7 @@ ) entry( - index = 10, + index = 24, label = "Ct_rad/Ct", group = """ @@ -269,18 +270,18 @@ ) entry( - index = 209, + index = 25, label = "Ct_rad/Nt", group = """ -1 *1 Ct u1 {2,T} +1 *1 Ct u1 {2,T} 2 [N3t,N5tc] u0 {1,T} """, kinetics = None, ) entry( - index = 11, + index = 26, label = "O_rad", group = """ @@ -291,7 +292,7 @@ ) entry( - index = 12, + index = 27, label = "O_pri_rad", group = """ @@ -302,7 +303,7 @@ ) entry( - index = 13, + index = 28, label = "O_sec_rad", group = """ @@ -313,7 +314,7 @@ ) entry( - index = 14, + index = 29, label = "O_rad/NonDeC", group = """ @@ -324,7 +325,7 @@ ) entry( - index = 15, + index = 30, label = "O_rad/NonDeO", group = """ @@ -335,7 +336,7 @@ ) entry( - index = 210, + index = 31, label = "O_rad/NonDeN", group = """ @@ -346,84 +347,84 @@ ) entry( - index = 16, + index = 32, label = "O_rad/OneDe", group = """ -1 *1 O u1 {2,S} +1 *1 O u1 {2,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( - index = 17, + index = 33, label = "S_rad", group = """ -1 *1 S u1 px {2,S} -2 R u0 {1,S} +1 *1 S u1 {2,S} +2 R u0 {1,S} """, kinetics = None, ) entry( - index = 18, + index = 34, label = "S_pri_rad", group = """ 1 *1 S u1 p2 {2,S} -2 H u0 {1,S} +2 H u0 {1,S} """, kinetics = None, ) entry( - index = 19, + index = 35, label = "S_sec_rad", group = """ 1 *1 S u1 p2 {2,S} -2 R!H u0 {1,S} +2 R!H u0 {1,S} """, kinetics = None, ) entry( - index = 20, + index = 36, label = "S_rad/NonDeC", group = """ 1 *1 S u1 p2 {2,S} -2 Cs u0 {1,S} +2 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 21, + index = 37, label = "S_rad/NonDeS", group = """ 1 *1 S2s u1 p2 {2,S} -2 S u0 {1,S} +2 S u0 {1,S} """, kinetics = None, ) entry( - index = 22, + index = 38, label = "S_rad/OneDe", group = """ 1 *1 S u1 p2 {2,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( - index = 23, + index = 39, label = "Cd_rad", group = """ @@ -435,7 +436,7 @@ ) entry( - index = 24, + index = 40, label = "Cd_pri_rad", group = """ @@ -447,7 +448,7 @@ ) entry( - index = 25, + index = 41, label = "Cd_sec_rad", group = """ @@ -459,7 +460,7 @@ ) entry( - index = 26, + index = 42, label = "Cd_rad/NonDeC", group = """ @@ -471,7 +472,7 @@ ) entry( - index = 211, + index = 43, label = "Cd_rad/NonDeN", group = """ @@ -483,7 +484,7 @@ ) entry( - index = 27, + index = 44, label = "Cd_rad/NonDeO", group = """ @@ -495,7 +496,7 @@ ) entry( - index = 703, + index = 45, label = "Cd_rad/NonDeS", group = """ @@ -507,7 +508,7 @@ ) entry( - index = 28, + index = 46, label = "Cd_rad/OneDe", group = """ @@ -519,7 +520,7 @@ ) entry( - index = 29, + index = 47, label = "Cb_rad", group = """ @@ -531,7 +532,7 @@ ) entry( - index = 30, + index = 48, label = "CO_rad", group = """ @@ -543,7 +544,7 @@ ) entry( - index = 31, + index = 49, label = "CO_pri_rad", group = """ @@ -555,7 +556,7 @@ ) entry( - index = 32, + index = 50, label = "CO_sec_rad", group = """ @@ -567,7 +568,7 @@ ) entry( - index = 33, + index = 51, label = "CO_rad/NonDe", group = """ @@ -579,19 +580,19 @@ ) entry( - index = 34, + index = 52, label = "CO_rad/OneDe", group = """ -1 *1 C u1 {2,D} {3,S} -2 O u0 {1,D} +1 *1 C u1 {2,D} {3,S} +2 O u0 {1,D} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( - index = 710, + index = 53, label = "CS_rad", group = """ @@ -603,7 +604,7 @@ ) entry( - index = 711, + index = 54, label = "CS_pri_rad", group = """ @@ -615,7 +616,7 @@ ) entry( - index = 712, + index = 55, label = "CS_sec_rad", group = """ @@ -627,7 +628,7 @@ ) entry( - index = 713, + index = 56, label = "CS_rad/NonDe", group = """ @@ -639,7 +640,7 @@ ) entry( - index = 714, + index = 57, label = "CS_rad/OneDe", group = """ @@ -651,7 +652,7 @@ ) entry( - index = 35, + index = 58, label = "Cs_rad", group = """ @@ -664,7 +665,7 @@ ) entry( - index = 36, + index = 59, label = "C_methyl", group = """ @@ -677,7 +678,7 @@ ) entry( - index = 37, + index = 60, label = "C_pri_rad", group = """ @@ -690,7 +691,7 @@ ) entry( - index = 38, + index = 61, label = "C_rad/H2/Cs", group = """ @@ -703,7 +704,7 @@ ) entry( - index = 39, + index = 62, label = "C_rad/H2/Cd", group = """ @@ -716,7 +717,7 @@ ) entry( - index = 40, + index = 63, label = "C_rad/H2/Ct", group = """ @@ -729,7 +730,7 @@ ) entry( - index = 41, + index = 64, label = "C_rad/H2/Cb", group = """ @@ -742,7 +743,7 @@ ) entry( - index = 42, + index = 65, label = "C_rad/H2/CO", group = """ @@ -755,7 +756,7 @@ ) entry( - index = 43, + index = 66, label = "C_rad/H2/O", group = """ @@ -768,7 +769,7 @@ ) entry( - index = 719, + index = 67, label = "C_rad/H2/CS", group = """ @@ -781,7 +782,7 @@ ) entry( - index = 720, + index = 68, label = "C_rad/H2/S", group = """ @@ -794,7 +795,7 @@ ) entry( - index = 212, + index = 69, label = "C_rad/H2/N", group = """ @@ -807,7 +808,7 @@ ) entry( - index = 44, + index = 70, label = "C_sec_rad", group = """ @@ -820,7 +821,7 @@ ) entry( - index = 45, + index = 71, label = "C_rad/H/NonDeC", group = """ @@ -833,7 +834,7 @@ ) entry( - index = 46, + index = 72, label = "C_rad/H/NonDeO", group = """ @@ -846,20 +847,20 @@ ) entry( - index = 47, + index = 73, label = "C_rad/H/CsO", group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 Cs u0 {1,S} -4 O u0 {1,S} +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cs u0 {1,S} +4 O u0 {1,S} """, kinetics = None, ) entry( - index = 48, + index = 74, label = "C_rad/H/O2", group = """ @@ -872,20 +873,7 @@ ) entry( - index = 213, - label = "C_rad/H/NonDeN", - group = -""" -1 *1 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 N u0 {1,S} -4 [Cs,O,S] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 49, + index = 75, label = "C_rad/H/NonDeS", group = """ @@ -898,7 +886,7 @@ ) entry( - index = 50, + index = 76, label = "C_rad/H/CsS", group = """ @@ -911,7 +899,7 @@ ) entry( - index = 51, + index = 77, label = "C_rad/H/S2", group = """ @@ -924,7 +912,20 @@ ) entry( - index = 52, + index = 78, + label = "C_rad/H/NonDeN", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 N u0 {1,S} +4 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 79, label = "C_rad/H/OneDe", group = """ @@ -937,7 +938,7 @@ ) entry( - index = 53, + index = 80, label = "C_rad/H/OneDeC", group = """ @@ -950,7 +951,7 @@ ) entry( - index = 54, + index = 81, label = "C_rad/H/OneDeO", group = """ @@ -963,7 +964,7 @@ ) entry( - index = 400, + index = 82, label = "C_rad/H/OneDeS", group = """ @@ -976,7 +977,7 @@ ) entry( - index = 214, + index = 83, label = "C_rad/H/OneDeN", group = """ @@ -989,7 +990,7 @@ ) entry( - index = 55, + index = 84, label = "C_rad/H/TwoDe", group = """ @@ -1002,7 +1003,7 @@ ) entry( - index = 56, + index = 85, label = "C_ter_rad", group = """ @@ -1015,7 +1016,7 @@ ) entry( - index = 57, + index = 86, label = "C_rad/NonDeC", group = """ @@ -1028,7 +1029,7 @@ ) entry( - index = 58, + index = 87, label = "C_rad/Cs3", group = """ @@ -1041,7 +1042,7 @@ ) entry( - index = 59, + index = 88, label = "C_rad/NDMustO", group = """ @@ -1054,7 +1055,7 @@ ) entry( - index = 60, + index = 89, label = "C_rad/OneDe", group = """ @@ -1067,7 +1068,7 @@ ) entry( - index = 61, + index = 90, label = "C_rad/Cs2", group = """ @@ -1080,7 +1081,7 @@ ) entry( - index = 62, + index = 91, label = "C_rad/ODMustO", group = """ @@ -1093,7 +1094,7 @@ ) entry( - index = 63, + index = 92, label = "C_rad/TwoDe", group = """ @@ -1106,7 +1107,7 @@ ) entry( - index = 64, + index = 93, label = "C_rad/Cs", group = """ @@ -1119,7 +1120,7 @@ ) entry( - index = 65, + index = 94, label = "C_rad/TDMustO", group = """ @@ -1132,7 +1133,7 @@ ) entry( - index = 66, + index = 95, label = "C_rad/ThreeDe", group = """ @@ -1145,7 +1146,7 @@ ) entry( - index = 215, + index = 96, label = "N3_rad", group = """ @@ -1155,7 +1156,7 @@ ) entry( - index = 216, + index = 97, label = "N3s_rad", group = """ @@ -1165,7 +1166,7 @@ ) entry( - index = 217, + index = 98, label = "NH2_rad", group = """ @@ -1177,7 +1178,7 @@ ) entry( - index = 218, + index = 99, label = "N3s_rad_pri", group = """ @@ -1189,19 +1190,19 @@ ) entry( - index = 219, + index = 100, label = "N3s_rad/H/NonDe", group = """ -1 *1 N3s u1 {2,S} {3,S} +1 *1 N3s u1 {2,S} {3,S} 2 [Cs,N3s,O2s,S2s] u0 {1,S} -3 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 220, + index = 101, label = "N3s_rad/H/NonDeC", group = """ @@ -1213,19 +1214,19 @@ ) entry( - index = 221, + index = 102, label = "N3s_rad/H/NonDeO", group = """ 1 *1 N3s u1 {2,S} {3,S} -2 O2s u0 {1,S} +2 O2s u0 {1,S} 3 H u0 {1,S} """, kinetics = None, ) entry( - index = 221, + index = 103, label = "N3s_rad/H/NonDeS", group = """ @@ -1237,7 +1238,7 @@ ) entry( - index = 222, + index = 104, label = "N3s_rad/H/NonDeN", group = """ @@ -1249,19 +1250,19 @@ ) entry( - index = 223, + index = 105, label = "N3s_rad/H/OneDe", group = """ -1 *1 N3s u1 {2,S} {3,S} +1 *1 N3s u1 {2,S} {3,S} 2 [Cd,Ct,Cb,CO,CS,CS,N3d,N5dc] u0 {1,S} -3 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 224, + index = 106, label = "N3s_rad_sec", group = """ @@ -1273,11 +1274,11 @@ ) entry( - index = 225, + index = 107, label = "N3s_rad/NonDe2", group = """ -1 *1 N3s u1 {2,S} {3,S} +1 *1 N3s u1 {2,S} {3,S} 2 [Cs,N3s,O2s,S2s] u0 {1,S} 3 [Cs,N3s,O2s,S2s] u0 {1,S} """, @@ -1285,11 +1286,11 @@ ) entry( - index = 226, + index = 108, label = "N3s_rad/OneDe", group = """ -1 *1 N3s u1 {2,S} {3,S} +1 *1 N3s u1 {2,S} {3,S} 2 [Cd,Ct,Cb,CO,CS,CS,N3d,N5dc] u0 {1,S} 3 [Cs,N3s,O2s,S2s] u0 {1,S} """, @@ -1297,11 +1298,11 @@ ) entry( - index = 227, + index = 109, label = "N3s_rad/TwoDe", group = """ -1 *1 N3s u1 {2,S} {3,S} +1 *1 N3s u1 {2,S} {3,S} 2 [Cd,Ct,Cb,CO,CS,CS,N3d,N5dc] u0 {1,S} 3 [Cd,Ct,Cb,CO,CS,CS,N3d,N5dc] u0 {1,S} """, @@ -1309,7 +1310,7 @@ ) entry( - index = 228, + index = 110, label = "N3d_rad", group = """ @@ -1319,7 +1320,7 @@ ) entry( - index = 229, + index = 111, label = "N3d_rad/C", group = """ @@ -1330,18 +1331,18 @@ ) entry( - index = 230, + index = 112, label = "N3d_rad/O", group = """ 1 *1 N3d u1 {2,D} -2 O2d u0 {1,D} +2 O2d u0 {1,D} """, kinetics = None, ) entry( - index = 231, + index = 113, label = "N3d_rad/N", group = """ @@ -1352,9 +1353,9 @@ ) entry( - index = 301, + index = 114, label = "N5_rad", - group = + group = """ 1 *1 [N5sc,N5dc,N5t,N5tc,N5b] u1 """, @@ -1362,9 +1363,9 @@ ) entry( - index = 302, + index = 115, label = "N5s_rad", - group = + group = """ 1 *1 N5sc u1 p0 """, @@ -1372,30 +1373,30 @@ ) entry( - index = 303, + index = 116, label = "N5dc_rad", - group = + group = """ -1 *1 N5dc u1 p0 c+1 {2,D} {3,S} -2 R!H u0 px c0 {1,D} -3 [C2sc,N1sc,O0sc,S0sc,S2sc,S2dc,S4dc,S4tdc,S6sc,S6dc,S6tdc] u0 px c-1 {1,S} +1 *1 N5dc u1 p0 c+1 {2,D} {3,S} +2 R!H u0 c0 {1,D} +3 [C2sc,N1sc,O0sc,S0sc,S2sc,S2dc,S4dc,S4tdc,S6sc,S6dc,S6tdc] u0 c-1 {1,S} """, kinetics = None, ) entry( - index = 304, + index = 117, label = "N5t_rad", - group = + group = """ -1 *1 N5tc u1 p0 cx {2,T} -2 R!H ux px cx {1,T} +1 *1 N5tc u1 p0 {2,T} +2 R!H ux {1,T} """, kinetics = None, ) entry( - index = 2, + index = 118, label = "XH_Rrad", group = """ @@ -1407,7 +1408,7 @@ ) entry( - index = 236, + index = 119, label = "XH_s_Rrad", group = """ @@ -1419,7 +1420,7 @@ ) entry( - index = 67, + index = 120, label = "Cdpri_Rrad", group = """ @@ -1431,7 +1432,7 @@ ) entry( - index = 68, + index = 121, label = "Cdpri_Csrad", group = """ @@ -1443,7 +1444,7 @@ ) entry( - index = 69, + index = 122, label = "Cdpri_Cdrad", group = """ @@ -1455,7 +1456,7 @@ ) entry( - index = 70, + index = 123, label = "Cdpri_COrad", group = """ @@ -1467,7 +1468,7 @@ ) entry( - index = 71, + index = 124, label = "Cdpri_Orad", group = """ @@ -1479,7 +1480,7 @@ ) entry( - index = 237, + index = 125, label = "Cdpri_Nrad", group = """ @@ -1491,7 +1492,7 @@ ) entry( - index = 72, + index = 126, label = "COpri_Rrad", group = """ @@ -1503,7 +1504,7 @@ ) entry( - index = 73, + index = 127, label = "COpri_Csrad", group = """ @@ -1515,7 +1516,7 @@ ) entry( - index = 74, + index = 128, label = "COpri_Cdrad", group = """ @@ -1527,7 +1528,7 @@ ) entry( - index = 75, + index = 129, label = "COpri_COrad", group = """ @@ -1539,7 +1540,7 @@ ) entry( - index = 76, + index = 130, label = "COpri_Orad", group = """ @@ -1551,7 +1552,7 @@ ) entry( - index = 238, + index = 131, label = "COpri_Nrad", group = """ @@ -1563,7 +1564,7 @@ ) entry( - index = 77, + index = 132, label = "O_Rrad", group = """ @@ -1575,7 +1576,7 @@ ) entry( - index = 78, + index = 133, label = "O_Csrad", group = """ @@ -1587,7 +1588,7 @@ ) entry( - index = 79, + index = 134, label = "O_Cdrad", group = """ @@ -1599,7 +1600,7 @@ ) entry( - index = 80, + index = 135, label = "O_COrad", group = """ @@ -1611,7 +1612,7 @@ ) entry( - index = 81, + index = 136, label = "O_Orad", group = """ @@ -1623,7 +1624,7 @@ ) entry( - index = 239, + index = 137, label = "O_Nrad", group = """ @@ -1633,9 +1634,9 @@ """, kinetics = None, ) - + entry( - index = 240, + index = 138, label = "O_Srad", group = """ @@ -1647,34 +1648,34 @@ ) entry( - index = 241, + index = 139, label = "O_SradOd", group = """ -1 *2 O u0 {2,S} {3,S} -2 *3 S u1 p[0,1] {1,S} {4,D} -3 *4 H u0 {1,S} -4 [O2d,S2d] u0 {2,D} +1 *2 O u0 {2,S} {3,S} +2 *3 S u1 p[0,1] {1,S} {4,D} +3 *4 H u0 {1,S} +4 [O2d,S2d] u0 {2,D} """, kinetics = None, ) entry( - index = 242, + index = 140, label = "O_SradOdOd", group = """ -1 *2 O u0 {2,S} {3,S} -2 *3 S6dd u1 p0 {1,S} {4,D} {5,D} -3 *4 H u0 {1,S} -4 [O2d,S2d] u0 {2,D} -5 [O2d,S2d] u0 {2,D} +1 *2 O u0 {2,S} {3,S} +2 *3 S6dd u1 p0 {1,S} {4,D} {5,D} +3 *4 H u0 {1,S} +4 [O2d,S2d] u0 {2,D} +5 [O2d,S2d] u0 {2,D} """, kinetics = None, ) entry( - index = 82, + index = 141, label = "S_Rrad", group = """ @@ -1686,7 +1687,7 @@ ) entry( - index = 83, + index = 142, label = "S_Csrad", group = """ @@ -1698,7 +1699,7 @@ ) entry( - index = 84, + index = 143, label = "S_Cdrad", group = """ @@ -1710,7 +1711,7 @@ ) entry( - index = 85, + index = 144, label = "S_Srad", group = """ @@ -1722,7 +1723,7 @@ ) entry( - index = 86, + index = 145, label = "Cmethyl_Rrad", group = """ @@ -1736,7 +1737,7 @@ ) entry( - index = 87, + index = 146, label = "Cmethyl_Csrad", group = """ @@ -1750,7 +1751,23 @@ ) entry( - index = 88, + index = 147, + label = "Cmethyl_Csrad/H/Cd", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {2,S} +7 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 148, label = "Cmethyl_Cdrad", group = """ @@ -1764,7 +1781,7 @@ ) entry( - index = 89, + index = 149, label = "Cmethyl_COrad", group = """ @@ -1778,7 +1795,7 @@ ) entry( - index = 90, + index = 150, label = "Cmethyl_Orad", group = """ @@ -1792,7 +1809,7 @@ ) entry( - index = 91, + index = 151, label = "Cmethyl_Srad", group = """ @@ -1806,7 +1823,7 @@ ) entry( - index = 240, + index = 152, label = "Cmethyl_Nrad", group = """ @@ -1820,7 +1837,7 @@ ) entry( - index = 92, + index = 153, label = "Cpri_Rrad", group = """ @@ -1834,7 +1851,7 @@ ) entry( - index = 93, + index = 154, label = "C/H2/Nd_Rrad", group = """ @@ -1848,7 +1865,7 @@ ) entry( - index = 94, + index = 155, label = "C/H2/Nd_Csrad", group = """ @@ -1862,7 +1879,23 @@ ) entry( - index = 95, + index = 156, + label = "C/H2/Nd_Csrad/H/Cd", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 [Cs,O,S] u0 {1,S} +6 H u0 {2,S} +7 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 157, label = "C/H2/Nd_Cdrad", group = """ @@ -1876,7 +1909,7 @@ ) entry( - index = 96, + index = 158, label = "C/H2/Nd_COrad", group = """ @@ -1890,7 +1923,7 @@ ) entry( - index = 730, + index = 159, label = "C/H2/Nd_CSrad", group = """ @@ -1904,7 +1937,7 @@ ) entry( - index = 97, + index = 160, label = "C/H2/Nd_Orad", group = """ @@ -1918,7 +1951,7 @@ ) entry( - index = 241, + index = 161, label = "C/H2/Nd_Nrad", group = """ @@ -1932,7 +1965,7 @@ ) entry( - index = 82, + index = 162, label = "C/H2/Nd_Srad", group = """ @@ -1946,7 +1979,7 @@ ) entry( - index = 98, + index = 163, label = "C/H2/De_Rrad", group = """ @@ -1960,7 +1993,7 @@ ) entry( - index = 99, + index = 164, label = "C/H2/De_Csrad", group = """ @@ -1974,7 +2007,37 @@ ) entry( - index = 100, + index = 165, + label = "C/H2/De_Csrad/H/Cd", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +6 H u0 {2,S} +7 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 166, + label = "C/H2/Cd_Csrad", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} +5 Cd u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 167, label = "C/H2/De_Cdrad", group = """ @@ -1988,7 +2051,7 @@ ) entry( - index = 101, + index = 168, label = "C/H2/De_COrad", group = """ @@ -2002,7 +2065,7 @@ ) entry( - index = 102, + index = 169, label = "C/H2/De_Orad", group = """ @@ -2016,7 +2079,7 @@ ) entry( - index = 242, + index = 170, label = "C/H2/De_Nrad", group = """ @@ -2030,7 +2093,7 @@ ) entry( - index = 103, + index = 171, label = "Csec_Rrad", group = """ @@ -2044,7 +2107,7 @@ ) entry( - index = 104, + index = 172, label = "C/H/NdNd_Rrad", group = """ @@ -2058,7 +2121,7 @@ ) entry( - index = 105, + index = 173, label = "C/H/NdNd_Csrad", group = """ @@ -2072,7 +2135,23 @@ ) entry( - index = 106, + index = 174, + label = "C/H/NdMd_Csrad/H/Cd", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cs,O,S] u0 {1,S} +6 H u0 {2,S} +7 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 175, label = "C/H/NdNd_Cdrad", group = """ @@ -2086,7 +2165,7 @@ ) entry( - index = 107, + index = 176, label = "C/H/NdNd_COrad", group = """ @@ -2100,7 +2179,7 @@ ) entry( - index = 108, + index = 177, label = "C/H/NdNd_Orad", group = """ @@ -2114,7 +2193,7 @@ ) entry( - index = 243, + index = 178, label = "C/H/NdNd_Nrad", group = """ @@ -2128,7 +2207,7 @@ ) entry( - index = 109, + index = 179, label = "C/H/NdDe_Rrad", group = """ @@ -2142,7 +2221,7 @@ ) entry( - index = 110, + index = 180, label = "C/H/NdDe_Csrad", group = """ @@ -2156,7 +2235,23 @@ ) entry( - index = 111, + index = 181, + label = "C/H/NdDe_Csrad/H/Cd", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 [Cs,O,S] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +6 H u0 {2,S} +7 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 182, label = "C/H/NdDe_Cdrad", group = """ @@ -2170,7 +2265,7 @@ ) entry( - index = 112, + index = 183, label = "C/H/NdDe_COrad", group = """ @@ -2184,7 +2279,7 @@ ) entry( - index = 113, + index = 184, label = "C/H/NdDe_Orad", group = """ @@ -2198,7 +2293,7 @@ ) entry( - index = 244, + index = 185, label = "C/H/NdDe_Nrad", group = """ @@ -2212,7 +2307,7 @@ ) entry( - index = 114, + index = 186, label = "C/H/DeDe_Rrad", group = """ @@ -2226,7 +2321,7 @@ ) entry( - index = 115, + index = 187, label = "C/H/DeDe_Csrad", group = """ @@ -2240,7 +2335,39 @@ ) entry( - index = 116, + index = 188, + label = "C/H/DeDe_Csrad/H/Cd", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +6 H u0 {2,S} +7 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 189, + label = "C/H/CdCd_Csrad/H/Cd", + group = +""" +1 *2 C u0 {2,S} {3,S} {4,S} {5,S} +2 *3 Cs u1 {1,S} {6,S} {7,S} +3 *4 H u0 {1,S} +4 Cd u0 {1,S} +5 Cd u0 {1,S} +6 H u0 {2,S} +7 Cd u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 190, label = "C/H/DeDe_Cdrad", group = """ @@ -2254,7 +2381,7 @@ ) entry( - index = 117, + index = 191, label = "C/H/DeDe_COrad", group = """ @@ -2268,7 +2395,7 @@ ) entry( - index = 118, + index = 192, label = "C/H/DeDe_Orad", group = """ @@ -2282,7 +2409,7 @@ ) entry( - index = 245, + index = 193, label = "C/H/DeDe_Nrad", group = """ @@ -2296,7 +2423,7 @@ ) entry( - index = 246, + index = 194, label = "NH_s_Rrad", group = """ @@ -2308,7 +2435,7 @@ ) entry( - index = 247, + index = 195, label = "N3H_s_Rrad", group = """ @@ -2320,7 +2447,7 @@ ) entry( - index = 248, + index = 196, label = "N3s/H2_s_Rrad", group = """ @@ -2333,7 +2460,7 @@ ) entry( - index = 249, + index = 197, label = "N3s/H2_s_Crad", group = """ @@ -2346,7 +2473,7 @@ ) entry( - index = 250, + index = 198, label = "N3s/H2_s_Cssrad", group = """ @@ -2359,7 +2486,7 @@ ) entry( - index = 251, + index = 199, label = "N3s/H2_s_Cdsrad", group = """ @@ -2372,7 +2499,7 @@ ) entry( - index = 252, + index = 200, label = "N3s/H2_s_Orad", group = """ @@ -2385,7 +2512,7 @@ ) entry( - index = 253, + index = 201, label = "N3s/H2_s_Nrad", group = """ @@ -2398,20 +2525,20 @@ ) entry( - index = 254, + index = 202, label = "N3s/H/NonDe_s_Rrad", group = """ -1 *2 N3s u0 {2,S} {3,S} {4,S} -2 *3 R!H u1 {1,S} -3 *4 H u0 {1,S} +1 *2 N3s u0 {2,S} {3,S} {4,S} +2 *3 R!H u1 {1,S} +3 *4 H u0 {1,S} 4 [Cs,N3s,O2s] u0 {1,S} """, kinetics = None, ) entry( - index = 255, + index = 203, label = "N3s/H/Deloc_s_Rrad", group = """ @@ -2424,19 +2551,19 @@ ) entry( - index = 256, + index = 204, label = "N5H_s_Rrad", group = """ 1 *2 [N5sc,N5dc] u0 {2,S} {3,S} -2 *3 R!H u1 {1,S} -3 *4 H u0 {1,S} +2 *3 R!H u1 {1,S} +3 *4 H u0 {1,S} """, kinetics = None, ) entry( - index = 257, + index = 205, label = "XH_d_Rrad", group = """ @@ -2448,7 +2575,7 @@ ) entry( - index = 258, + index = 206, label = "CH_d_Rrad", group = """ @@ -2460,7 +2587,7 @@ ) entry( - index = 259, + index = 207, label = "Cds/H2_d_Rrad", group = """ @@ -2473,7 +2600,7 @@ ) entry( - index = 260, + index = 208, label = "Cds/H2_d_Crad", group = """ @@ -2486,7 +2613,7 @@ ) entry( - index = 261, + index = 209, label = "Cds/H2_d_N3rad", group = """ @@ -2499,7 +2626,7 @@ ) entry( - index = 262, + index = 210, label = "Cds/H2_d_N5rad", group = """ @@ -2512,47 +2639,60 @@ ) entry( - index = 263, + index = 211, label = "Cds/H2_d_N5dcrad", group = """ -1 *2 C u0 {2,D} {3,S} {4,S} +1 *2 C u0 {2,D} {3,S} {4,S} 2 *3 N5dc u1 p0 c+1 {1,D} -3 *4 H u0 {1,S} -4 H u0 {1,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 1050, + index = 212, label = "Cds/H2_d_N5dcrad/O", - group = + group = """ -1 *2 C u0 {2,D} {3,S} {4,S} +1 *2 C u0 {2,D} {3,S} {4,S} 2 *3 N5dc u1 p0 c+1 {1,D} {5,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} +3 *4 H u0 {1,S} +4 H u0 {1,S} 5 O u0 p3 c-1 {2,S} """, kinetics = None, ) entry( - index = 268, + index = 213, + label = "Cds/H/R!H", + group = +""" +1 *2 C u0 {2,D} {3,S} {4,S} +2 *3 R!H u1 {1,D} +3 *4 H u0 {1,S} +4 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 214, label = "Cds/H/NonDe_d_Rrad", group = """ -1 *2 C u0 {2,D} {3,S} {4,S} -2 *3 R!H u1 {1,D} -3 *4 H u0 {1,S} +1 *2 C u0 {2,D} {3,S} {4,S} +2 *3 R!H u1 {1,D} +3 *4 H u0 {1,S} 4 [Cs,N3s,O2s] u0 {1,S} """, kinetics = None, ) entry( - index = 269, + index = 215, label = "Cds/H/Deloc_d_Rrad", group = """ @@ -2565,7 +2705,7 @@ ) entry( - index = 270, + index = 216, label = "NH_d_Rrad", group = """ @@ -2577,7 +2717,7 @@ ) entry( - index = 271, + index = 217, label = "N3d/H_d_Rrad", group = """ @@ -2589,7 +2729,7 @@ ) entry( - index = 272, + index = 218, label = "N3d/H_d_Crad", group = """ @@ -2601,7 +2741,7 @@ ) entry( - index = 273, + index = 219, label = "N3d/H_d_Nrad", group = """ @@ -2613,19 +2753,19 @@ ) entry( - index = 274, + index = 220, label = "N5dc/H_d_Rrad", group = """ 1 *2 N5dc u0 {2,D} {3,S} -2 *3 R!H u1 {1,D} -3 *4 H u0 {1,S} +2 *3 R!H u1 {1,D} +3 *4 H u0 {1,S} """, kinetics = None, ) entry( - index = 235, + index = 221, label = "XH_Rbirad", group = """ @@ -2637,7 +2777,7 @@ ) entry( - index = 277, + index = 222, label = "XH_s_Rbirad", group = """ @@ -2649,7 +2789,7 @@ ) entry( - index = 278, + index = 223, label = "CH_s_Rbirad", group = """ @@ -2661,7 +2801,7 @@ ) entry( - index = 279, + index = 224, label = "NH_s_Rbirad", group = """ @@ -2673,7 +2813,7 @@ ) entry( - index = 280, + index = 225, label = "N3H_s_Rbirad", group = """ @@ -2685,7 +2825,7 @@ ) entry( - index = 281, + index = 226, label = "N3s/H2_s_Rbirad", group = """ @@ -2698,7 +2838,7 @@ ) entry( - index = 282, + index = 227, label = "N3s/H2_s_Cbirad", group = """ @@ -2711,7 +2851,7 @@ ) entry( - index = 283, + index = 228, label = "N3s/H2_s_Nbirad", group = """ @@ -2724,20 +2864,20 @@ ) entry( - index = 284, + index = 229, label = "N3s/H/NonDe_s_Rbirad", group = """ -1 *2 N3s u0 {2,S} {3,S} {4,S} -2 *3 N u2 {1,S} -3 *4 H u0 {1,S} +1 *2 N3s u0 {2,S} {3,S} {4,S} +2 *3 N u2 {1,S} +3 *4 H u0 {1,S} 4 [Cs,N3s,O2s] u0 {1,S} """, kinetics = None, ) entry( - index = 285, + index = 230, label = "N3s/H/Deloc_s_Rbirad", group = """ @@ -2750,11 +2890,11 @@ ) entry( - index = 286, + index = 231, label = "N5H_s_Rbirad", group = """ -1 *2 [N5sc,N5dc] u0 {2,S} {3,S} {4,S} +1 *2 [N5sc,N5dc] u0 {2,S} {3,S} {4,S} 2 *3 N u2 {1,S} 3 *4 H u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} @@ -2763,7 +2903,7 @@ ) entry( - index = 287, + index = 232, label = "XH_d_Rbirad", group = """ @@ -2774,147 +2914,6 @@ kinetics = None, ) - -entry( - index = 287, - label = "Cmethyl_Csrad/H/Cd", - group = -""" -1 *2 C u0 {2,S}, {3,S}, {4,S}, {5,S} -2 *3 Cs u1 {1,S} {6,S} {7,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {1,S} -6 H u0 {2,S} -7 Cd u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 287, - label = "C/H2/Nd_Csrad/H/Cd", - group = -""" -1 *2 C u0 {2,S}, {3,S}, {4,S}, {5,S} -2 *3 Cs u1 {1,S} {6,S} {7,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} -5 [Cs,O,S] u0 {1,S} -6 H u0 {2,S} -7 Cd u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 287, - label = "C/H2/De_Csrad/H/Cd", - group = -""" -1 *2 C u0 {2,S}, {3,S}, {4,S}, {5,S} -2 *3 Cs u1 {1,S} {6,S} {7,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} -5 [Cd,Ct,Cb,CO,CS] u0 {1,S} -6 H u0 {2,S} -7 Cd u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 287, - label = "C/H/NdMd_Csrad/H/Cd", - group = -""" -1 *2 C u0 {2,S}, {3,S}, {4,S}, {5,S} -2 *3 Cs u1 {1,S} {6,S} {7,S} -3 *4 H u0 {1,S} -4 [Cs,O,S] u0 {1,S} -5 [Cs,O,S] u0 {1,S} -6 H u0 {2,S} -7 Cd u0 {2,S} -""", - kinetics = None, -) - - -entry( - index = 287, - label = "C/H/NdDe_Csrad/H/Cd", - group = -""" -1 *2 C u0 {2,S}, {3,S}, {4,S}, {5,S} -2 *3 Cs u1 {1,S} {6,S} {7,S} -3 *4 H u0 {1,S} -4 [Cs,O,S] u0 {1,S} -5 [Cd,Ct,Cb,CO,CS] u0 {1,S} -6 H u0 {2,S} -7 Cd u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 287, - label = "C/H/DeDe_Csrad/H/Cd", - group = -""" -1 *2 C u0 {2,S}, {3,S}, {4,S}, {5,S} -2 *3 Cs u1 {1,S} {6,S} {7,S} -3 *4 H u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {1,S} -5 [Cd,Ct,Cb,CO,CS] u0 {1,S} -6 H u0 {2,S} -7 Cd u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 288, - label = "Cds/H/R!H", - group = -""" -1 *2 C u0 {2,D} {3,S} {4,S} -2 *3 R!H u1 {1,D} -3 *4 H u0 {1,S} -4 R!H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 289, - label = "C/H2/Cd_Csrad", - group = -""" -1 *2 C u0 {2,S} {3,S} {4,S} {5,S} -2 *3 Cs u1 {1,S} -3 *4 H u0 {1,S} -4 H u0 {1,S} -5 Cd u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 290, - label = "C/H/CdCd_Csrad/H/Cd", - group = -""" -1 *2 C u0 {2,S}, {3,S}, {4,S}, {5,S} -2 *3 Cs u1 {1,S} {6,S} {7,S} -3 *4 H u0 {1,S} -4 Cd u0 {1,S} -5 Cd u0 {1,S} -6 H u0 {2,S} -7 Cd u0 {2,S} -""", - kinetics = None, -) - tree( """ L1: Y_rad_birad_trirad_quadrad @@ -3188,7 +3187,7 @@ """ 1 *2 [O,S] u0 p2 {2,S} {3,S} 2 *3 [O,S] u1 p2 {1,S} -3 *4 H u0 {1,S} +3 *4 H u0 {1,S} """, shortDesc = u"""""", longDesc = @@ -3198,12 +3197,12 @@ ) forbidden( - label = "XH_birad_singlet", + label = "XH_N_birad_singlet", group = """ -1 *3 [C,Si] u0 p1 {2,[S,D,T]} -2 *2 R!H ux {1,[S,D,T]} {3,S} -3 *4 H u0 {2,S} +1 *3 N u0 p2 {2,[S,D]} +2 *2 R!H ux {1,[S,D]} {3,S} +3 *4 H u0 {2,S} """, shortDesc = u"""""", longDesc = @@ -3213,12 +3212,12 @@ ) forbidden( - label = "XH_quadrad_singlet", + label = "XH_birad_singlet", group = """ -1 *3 [C,Si] u0 p2 {2,[S,D,T]} -2 *2 R!H ux {1,[S,D,T]} {3,S} -3 *4 H u0 {2,S} +1 *3 [C,Si] u0 p1 {2,[S,D,T]} +2 *2 R!H ux {1,[S,D,T]} {3,S} +3 *4 H u0 {2,S} """, shortDesc = u"""""", longDesc = @@ -3228,12 +3227,12 @@ ) forbidden( - label = "XH_N_birad_singlet", + label = "XH_quadrad_singlet", group = """ -1 *3 N u0 p2 {2,[S,D]} -2 *2 R!H ux {1,[S,D]} {3,S} -3 *4 H u0 {2,S} +1 *3 [C,Si] u0 p2 {2,[S,D,T]} +2 *2 R!H ux {1,[S,D,T]} {3,S} +3 *4 H u0 {2,S} """, shortDesc = u"""""", longDesc = diff --git a/input/kinetics/families/Disproportionation/rules.py b/input/kinetics/families/Disproportionation/rules.py index 2e4ccb3814..7a4d81cd79 100644 --- a/input/kinetics/families/Disproportionation/rules.py +++ b/input/kinetics/families/Disproportionation/rules.py @@ -32,7 +32,7 @@ Tmin = (700, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""[AJ] Miyoshi 2011 (Table 4, Node 'sp') dx.doi.org/10.1021/jp112152n""", longDesc = u""" @@ -66,7 +66,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [91] Literature review.""", longDesc = u""" @@ -94,7 +94,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [91] Literature review.""", longDesc = u""" @@ -121,7 +121,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [89] Literature review.""", longDesc = u""" @@ -148,7 +148,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [91] Literature review.""", longDesc = u""" @@ -191,7 +191,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [91] Literature review.""", longDesc = u""" @@ -220,7 +220,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [93] Literature review.""", longDesc = u""" @@ -250,7 +250,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [91] Literature review.""", longDesc = u""" @@ -277,7 +277,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [91] Literature review.""", longDesc = u""" @@ -305,7 +305,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [92] Literature review.""", longDesc = u""" @@ -334,7 +334,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [91] Literature review.""", longDesc = u""" @@ -363,7 +363,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [91] Literature review.""", longDesc = u""" @@ -390,7 +390,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [91] Literature review.""", longDesc = u""" @@ -417,7 +417,7 @@ Tmin = (300, 'K'), Tmax = (1000, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Baulch et al [95] literature review.""", longDesc = u""" @@ -443,7 +443,7 @@ Tmin = (500, 'K'), Tmax = (900, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""[AJ] Miyoshi 2011 (Table 4, Node 'ss') dx.doi.org/10.1021/jp112152n""", longDesc = u""" @@ -476,7 +476,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [91] Literature review.""", longDesc = u""" @@ -505,7 +505,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CAC calc CBS-QB3, 1dhr""", ) @@ -520,7 +520,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [91] Literature review.""", longDesc = u""" @@ -547,7 +547,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Rough estimate based on 1/10 of #3026 in R_Recombination""", longDesc = u""" @@ -578,7 +578,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [91] Literature review.""", longDesc = u""" @@ -609,7 +609,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [91] Literature review.""", longDesc = u""" @@ -640,7 +640,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Rough estimate based on 1/10 of #3027 in R_Recombination""", longDesc = u""" @@ -660,7 +660,6 @@ """, ) - entry( index = 506, label = "C_rad/H2/Cd;C/H2/Nd_Csrad", @@ -672,7 +671,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [93] Literature review.""", longDesc = u""" @@ -702,7 +701,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""VERY Rough estimate based on 1/10 of #3026 in R_Recombination""", ) @@ -717,7 +716,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [91] Literature review.""", longDesc = u""" @@ -745,7 +744,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Rough estimate based on 1/10 of #3026 in R_Recombination""", longDesc = u""" @@ -762,7 +761,6 @@ """, ) - entry( index = 508, label = "C_rad/H/NonDeC;C/H2/Nd_Csrad", @@ -774,7 +772,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [91] Literature review.""", longDesc = u""" @@ -804,7 +802,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [92] Literature review.""", longDesc = u""" @@ -834,7 +832,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [91] Literature review.""", longDesc = u""" @@ -856,17 +854,13 @@ kinetics = ArrheniusEP( A = (6.44e+08, 'cm^3/(mol*s)'), n = 1.19, - alpha = 0.0, + alpha = 0, E0 = (0.51, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Very rough based on R_Recomb #491""", - longDesc = -u""" - -""", ) entry( @@ -880,7 +874,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [91] Literature review.""", longDesc = u""" @@ -903,16 +897,13 @@ kinetics = ArrheniusEP( A = (6.44e+08, 'cm^3/(mol*s)'), n = 1.19, - alpha = 0.0, + alpha = 0, E0 = (0.51, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Very rough based on R_Recomb #491""", - longDesc = -u""" -""", ) entry( @@ -926,7 +917,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [91] Literature review.""", longDesc = u""" @@ -953,7 +944,7 @@ Tmin = (600, 'K'), Tmax = (1000, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [92] Literature review.""", longDesc = u""" @@ -984,7 +975,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [92] Literature review.""", longDesc = u""" @@ -1013,7 +1004,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [92] Literature review.""", longDesc = u""" @@ -1043,7 +1034,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [92] Literature review.""", longDesc = u""" @@ -1071,7 +1062,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [92] Literature review.""", longDesc = u""" @@ -1101,7 +1092,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [92] Literature review.""", longDesc = u""" @@ -1134,7 +1125,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [93] Literature review.""", longDesc = u""" @@ -1163,7 +1154,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [92] Literature review.""", longDesc = u""" @@ -1195,7 +1186,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [92] Literature review.""", longDesc = u""" @@ -1228,7 +1219,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [92] Literature review.""", longDesc = u""" @@ -1255,7 +1246,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [92] Literature review.""", longDesc = u""" @@ -1283,7 +1274,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [93] Literature review.""", longDesc = u""" @@ -1309,6 +1300,213 @@ """, ) +entry( + index = 526, + label = "C_methyl;Cdpri_Csrad", + kinetics = ArrheniusEP( + A = (3.01e+12, 'cm^3/(mol*s)', '*|/', 3), + n = 0, + alpha = 0, + E0 = (6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""SSM estimate. Original value with 6 kcal barrier""", + longDesc = +u""" +[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. +Literature review: CH3 + C3H5 --> H2C=C=CH2 + CH4 + +pg.257: Discussion on evaluated data + +Entry 47,16(a): No data available at the time. Recommended rate coefficient expression + +based on rxn C3H5+C2H5=C2H4+C3H6 (James, D.G.L. and Troughton, G.E.); this leads to disproportionation- +to-addition ratio of 0.03. The addition rate expression was derived using the geometric +mean rule for the rxns C3H5+C3H5-->adduct and CH3+CH3-->adduct. +NOTE: The Ea reported in the discussion is Ea/R=-132 Kelvin. However, in the table near + +the beginning of the review article (summarizing all reported data) and in the NIST +online database (kinetics.nist.gov), the reported Ea/R=-66 Kelvin. MRH took the +geometric mean of the allyl combination rxn (1.70x10^-11 * exp(132/T)) and methyl +combination rxn (1.68x10^-9 * T^-0.64) to obtain 1.69x10^-11 * T^-0.32 * exp(66/T). +Multiplying by 0.03 results in the recommended rate coefficient expression. +MRH 31-Aug-2009 +""", +) + +entry( + index = 527, + label = "C_rad/H2/Cs;Cdpri_Csrad", + kinetics = ArrheniusEP( + A = (9.64e+11, 'cm^3/(mol*s)', '*|/', 2), + n = 0, + alpha = 0, + E0 = (6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""SSM estimate. Original value with 6 kcal barrier""", + longDesc = +u""" +[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. +Literature review: C2H5 + C3H5 --> H2C=C=CH2 + C2H6 + +pg.259: Discussion on evaluated data + +Entry 47,17(a): The recommended rate expression is derived from the experimentally- + +determined disproportionation-to-addition ratio of 0.047 (James and Troughton) +and the addition rate rule (C2H5+C3H5-->adduct) calculated using the geometric +mean rule of the rxns C2H5+C2H5-->adduct and C3H5+C3H5-->adduct. +MRH 31-Aug-2009 +""", +) + +entry( + index = 528, + label = "C_rad/H2/Cd;Cdpri_Csrad", + kinetics = ArrheniusEP( + A = (8.43e+10, 'cm^3/(mol*s)', '*|/', 2.5), + n = 0, + alpha = 0, + E0 = (6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""SSM estimate. Original value with 6 kcal barrier""", + longDesc = +u""" +[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. +Literature review: C3H5 + C3H5 --> H2C=C=CH2 + C3H6 + +pg.271-272: Discussion on evaluated data + +Entry 47,47(b): The recommended rate expression is derived from the experimentally- + +determined disproportionation-to-addition ratio of 0.008 (James and Kambanis) +and the addition rate rule (C3H5+C3H5-->adduct) calculated based on the results +of Tulloch et al. +MRH 31-Aug-2009 +""", +) + +entry( + index = 529, + label = "C_rad/H/NonDeC;Cdpri_Csrad", + kinetics = ArrheniusEP( + A = (4.58e+12, 'cm^3/(mol*s)', '*|/', 3), + n = 0, + alpha = 0, + E0 = (6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""SSM estimate. Original value with 6 kcal barrier""", + longDesc = +u""" +[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. +Literature review: iC3H7 + C3H5 --> H2C=C=CH2 + C3H8 + +pg.268: Discussion on evaluated data + +Entry 47,42(b): No data available at the time. Recommended rate coefficient expression + +based on rxn C3H5+C2H5=C2H4+C3H6 (James, D.G.L. and Troughton, G.E.) and values +for "alkyl radicals" (Gibian M.J. and Corley R.C.); this leads to disproportionation- +to-addition ratio of 0.04. The addition rate expression was derived using the geometric +mean rule for the rxns C3H5+C3H5-->adduct and iC3H7+iC3H7-->adduct. +MRH 31-Aug-2009 +""", +) + +entry( + index = 530, + label = "C_rad/Cs3;Cdpri_Csrad", + kinetics = ArrheniusEP( + A = (2.89e+13, 'cm^3/(mol*s)', '*|/', 3), + n = 0, + alpha = 0, + E0 = (6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""SSM estimate. Original value with 6 kcal barrier""", + longDesc = +u""" +[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. +Literature review: tC4H9 + C3H5 --> H2C=C=CH2 + iC4H10 + +pg.269: Discussion on evaluated data + +Entry 47,44(b): No data available at the time. Recommended rate coefficient expression + +based on "allyl and alkyl radicals behaving in similar fashion" (possibly referencing +Gibian M.J. and Corley R.C.); this leads to disproportionation- +to-addition ratio of 0.04. The addition rate expression was derived using the geometric +mean rule for the rxns C3H5+C3H5-->adduct and tC4H9+tC4H9-->adduct. +MRH 31-Aug-2009 +""", +) + +entry( + index = 531, + label = "Cd_pri_rad;Cdpri_Csrad", + kinetics = ArrheniusEP( + A = (2.41e+12, 'cm^3/(mol*s)', '*|/', 3), + n = 0, + alpha = 0, + E0 = (6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""SSM estimate. Original value with 6 kcal barrier""", + longDesc = +u""" +[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. +Literature review: C2H3 + C3H5 --> H2C=C=CH2 + C2H4 + +pg.261-262: Discussion on evaluated data + +Entry 47,19(d): No data available at the time. Author recommends a rate coefficient + +of 4x10^-12 cm3/molecule/s for the disproportionation rxn. +MRH 31-Aug-2009 +""", +) + +entry( + index = 532, + label = "O_pri_rad;Cdpri_Csrad", + kinetics = ArrheniusEP( + A = (6.03e+12, 'cm^3/(mol*s)', '*|/', 3), + n = 0, + alpha = 0, + E0 = (6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""SSM estimate. Original value with 6 kcal barrier""", + longDesc = +u""" +[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. +Literature review: OH + C3H5 --> H2C=C=CH2 + H2O + +pg.253: Discussion on evaluated data + +Entry 47,6(a): No data available at the time. Author recommends a rate coefficient + +of 1x10^-11 cm3/molecule/s, based on "comparable rxns". +MRH 31-Aug-2009 +""", +) entry( index = 533, @@ -1320,7 +1518,7 @@ E0 = (0, 'kcal/mol'), Tmin = (298, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Atkinson et al [98] literature review.""", longDesc = u""" @@ -1347,7 +1545,7 @@ E0 = (0, 'kcal/mol'), Tmin = (298, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Atkinson et al [98] literature review.""", longDesc = u""" @@ -1375,7 +1573,7 @@ Tmin = (200, 'K'), Tmax = (300, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""DeMore et al [183] literature review.""", longDesc = u""" @@ -1403,7 +1601,7 @@ E0 = (0, 'kcal/mol'), Tmin = (298, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Grotheer et al [189].""", longDesc = u""" @@ -1433,7 +1631,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [90] Literature review.""", longDesc = u""" @@ -1460,7 +1658,7 @@ E0 = (0, 'kcal/mol'), Tmin = (295, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Edelbuttel-Einhaus et al [190].""", longDesc = u""" @@ -1493,7 +1691,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [90] Literature review.""", longDesc = u""" @@ -1521,7 +1719,7 @@ E0 = (0, 'kcal/mol'), Tmin = (298, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Pagsberg et al [191].""", longDesc = u""" @@ -1555,7 +1753,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [90] Literature review.""", longDesc = u""" @@ -1584,7 +1782,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [90] Literature review.""", longDesc = u""" @@ -1613,7 +1811,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [93] Literature review.""", longDesc = u""" @@ -1642,7 +1840,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [90] Literature review.""", longDesc = u""" @@ -1678,7 +1876,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [91] Literature review.""", longDesc = u""" @@ -1705,7 +1903,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [92] Literature review.""", longDesc = u""" @@ -1737,7 +1935,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [90] Literature review.""", longDesc = u""" @@ -1766,7 +1964,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [90] Literature review.""", longDesc = u""" @@ -1795,7 +1993,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [90] Literature review.""", longDesc = u""" @@ -1824,7 +2022,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [90] Literature review.""", longDesc = u""" @@ -1853,7 +2051,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [90] Literature review.""", longDesc = u""" @@ -1881,7 +2079,7 @@ E0 = (0, 'kcal/mol'), Tmin = (298, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tycholiz et al [A].""", ) @@ -1896,7 +2094,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CAC calc CBS-QB3 1dhr""", ) @@ -1904,19 +2102,19 @@ index = 555, label = "O2b;O_Csrad", kinetics = ArrheniusEP( - A = (3.7E+16, 'cm^3/(mol*s)'), + A = (3.7e+16, 'cm^3/(mol*s)'), n = -1.63, alpha = 0, E0 = (3.4, 'kcal/mol'), Tmin = (250, 'K'), Tmax = (1000, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""S.S. Merchant estimate""", longDesc = u""" Estimate on basis of C3H7 + O2 rate from NIST kinetic datbase, Measurements, Theory, and Modeling of OH Formation in Ethyl + O2 and Propyl + O2 Reactions -ref: DOI: 10.1021/jp0221946 +ref: DOI: 10.1021/jp0221946 """, ) @@ -1924,14 +2122,14 @@ index = 555, label = "O2b;Cmethyl_Csrad/H/Cd", kinetics = ArrheniusEP( - A = (7.23E+12, 'cm^3/(mol*s)','*|/',10), + A = (7.23e+12, 'cm^3/(mol*s)', '*|/', 10), n = 0, alpha = 0, - E0 = (22.0, 'kcal/mol'), + E0 = (22, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""S.S. Merchant estimate""", longDesc = u""" @@ -1940,7 +2138,6 @@ """, ) - entry( index = 556, label = "O2b;XH_Rrad_birad", @@ -1952,12 +2149,10 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, - shortDesc = 'A.G. Vandeputte estimated value', + rank = 10, + shortDesc = u"""A.G. Vandeputte estimated value""", ) - - entry( index = 556, label = "Y_rad_birad_trirad_quadrad;Cdpri_Csrad", @@ -1969,7 +2164,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Estimated value, AG Vandeputte""", ) @@ -1984,7 +2179,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Estimated value, AG Vandeputte""", ) @@ -1999,7 +2194,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Estimated value, AG Vandeputte""", ) @@ -2014,7 +2209,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Estimated value, AG Vandeputte""", ) @@ -2029,7 +2224,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Estimated value, AG Vandeputte""", ) @@ -2044,7 +2239,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Estimated value, AG Vandeputte""", ) @@ -2059,219 +2254,10 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Estimated value, AG Vandeputte""", ) - -entry( - index = 526, - label = "C_methyl;Cdpri_Csrad", - kinetics = ArrheniusEP( - A = (3.01e+12, 'cm^3/(mol*s)', '*|/', 3), - n = 0, - alpha = 0, - E0 = (6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 5, - shortDesc = u"""SSM estimate. Original value with 6 kcal barrier""", - longDesc = -u""" -[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. -Literature review: CH3 + C3H5 --> H2C=C=CH2 + CH4 - -pg.257: Discussion on evaluated data - -Entry 47,16(a): No data available at the time. Recommended rate coefficient expression - -based on rxn C3H5+C2H5=C2H4+C3H6 (James, D.G.L. and Troughton, G.E.); this leads to disproportionation- -to-addition ratio of 0.03. The addition rate expression was derived using the geometric -mean rule for the rxns C3H5+C3H5-->adduct and CH3+CH3-->adduct. -NOTE: The Ea reported in the discussion is Ea/R=-132 Kelvin. However, in the table near - -the beginning of the review article (summarizing all reported data) and in the NIST -online database (kinetics.nist.gov), the reported Ea/R=-66 Kelvin. MRH took the -geometric mean of the allyl combination rxn (1.70x10^-11 * exp(132/T)) and methyl -combination rxn (1.68x10^-9 * T^-0.64) to obtain 1.69x10^-11 * T^-0.32 * exp(66/T). -Multiplying by 0.03 results in the recommended rate coefficient expression. -MRH 31-Aug-2009 -""", -) - -entry( - index = 527, - label = "C_rad/H2/Cs;Cdpri_Csrad", - kinetics = ArrheniusEP( - A = (9.64e+11, 'cm^3/(mol*s)', '*|/', 2), - n = 0, - alpha = 0, - E0 = (6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 5, - shortDesc = u"""SSM estimate. Original value with 6 kcal barrier""", - longDesc = -u""" -[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. -Literature review: C2H5 + C3H5 --> H2C=C=CH2 + C2H6 - -pg.259: Discussion on evaluated data - -Entry 47,17(a): The recommended rate expression is derived from the experimentally- - -determined disproportionation-to-addition ratio of 0.047 (James and Troughton) -and the addition rate rule (C2H5+C3H5-->adduct) calculated using the geometric -mean rule of the rxns C2H5+C2H5-->adduct and C3H5+C3H5-->adduct. -MRH 31-Aug-2009 -""", -) - -entry( - index = 528, - label = "C_rad/H2/Cd;Cdpri_Csrad", - kinetics = ArrheniusEP( - A = (8.43e+10, 'cm^3/(mol*s)', '*|/', 2.5), - n = 0, - alpha = 0, - E0 = (6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 5, - shortDesc = u"""SSM estimate. Original value with 6 kcal barrier""", - longDesc = -u""" -[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. -Literature review: C3H5 + C3H5 --> H2C=C=CH2 + C3H6 - -pg.271-272: Discussion on evaluated data - -Entry 47,47(b): The recommended rate expression is derived from the experimentally- - -determined disproportionation-to-addition ratio of 0.008 (James and Kambanis) -and the addition rate rule (C3H5+C3H5-->adduct) calculated based on the results -of Tulloch et al. -MRH 31-Aug-2009 -""", -) - -entry( - index = 529, - label = "C_rad/H/NonDeC;Cdpri_Csrad", - kinetics = ArrheniusEP( - A = (4.58e+12, 'cm^3/(mol*s)', '*|/', 3), - n = 0, - alpha = 0, - E0 = (6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 5, - shortDesc = u"""SSM estimate. Original value with 6 kcal barrier""", - longDesc = -u""" -[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. -Literature review: iC3H7 + C3H5 --> H2C=C=CH2 + C3H8 - -pg.268: Discussion on evaluated data - -Entry 47,42(b): No data available at the time. Recommended rate coefficient expression - -based on rxn C3H5+C2H5=C2H4+C3H6 (James, D.G.L. and Troughton, G.E.) and values -for "alkyl radicals" (Gibian M.J. and Corley R.C.); this leads to disproportionation- -to-addition ratio of 0.04. The addition rate expression was derived using the geometric -mean rule for the rxns C3H5+C3H5-->adduct and iC3H7+iC3H7-->adduct. -MRH 31-Aug-2009 -""", -) - -entry( - index = 530, - label = "C_rad/Cs3;Cdpri_Csrad", - kinetics = ArrheniusEP( - A = (2.89e+13, 'cm^3/(mol*s)', '*|/', 3), - n = 0, - alpha = 0, - E0 = (6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 5, - shortDesc = u"""SSM estimate. Original value with 6 kcal barrier""", - longDesc = -u""" -[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. -Literature review: tC4H9 + C3H5 --> H2C=C=CH2 + iC4H10 - -pg.269: Discussion on evaluated data - -Entry 47,44(b): No data available at the time. Recommended rate coefficient expression - -based on "allyl and alkyl radicals behaving in similar fashion" (possibly referencing -Gibian M.J. and Corley R.C.); this leads to disproportionation- -to-addition ratio of 0.04. The addition rate expression was derived using the geometric -mean rule for the rxns C3H5+C3H5-->adduct and tC4H9+tC4H9-->adduct. -MRH 31-Aug-2009 -""", -) - -entry( - index = 531, - label = "Cd_pri_rad;Cdpri_Csrad", - kinetics = ArrheniusEP( - A = (2.41e+12, 'cm^3/(mol*s)', '*|/', 3), - n = 0, - alpha = 0, - E0 = (6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 5, - shortDesc = u"""SSM estimate. Original value with 6 kcal barrier""", - longDesc = -u""" -[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. -Literature review: C2H3 + C3H5 --> H2C=C=CH2 + C2H4 - -pg.261-262: Discussion on evaluated data - -Entry 47,19(d): No data available at the time. Author recommends a rate coefficient - -of 4x10^-12 cm3/molecule/s for the disproportionation rxn. -MRH 31-Aug-2009 -""", -) - -entry( - index = 532, - label = "O_pri_rad;Cdpri_Csrad", - kinetics = ArrheniusEP( - A = (6.03e+12, 'cm^3/(mol*s)', '*|/', 3), - n = 0, - alpha = 0, - E0 = (6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 5, - shortDesc = u"""SSM estimate. Original value with 6 kcal barrier""", - longDesc = -u""" -[93] Tsang, W.; Journal of Physical and Chemical Reference Data (1991), 20(2), 221-273. -Literature review: OH + C3H5 --> H2C=C=CH2 + H2O - -pg.253: Discussion on evaluated data - -Entry 47,6(a): No data available at the time. Author recommends a rate coefficient - -of 1x10^-11 cm3/molecule/s, based on "comparable rxns". -MRH 31-Aug-2009 -""", -) - entry( index = 600, label = "NH2_rad;O_Orad", @@ -3383,20 +3369,20 @@ index = 658, label = "C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd", kinetics = ArrheniusEP( - A = (5E+10, 'cm^3/(mol*s)'), + A = (5e+10, 'cm^3/(mol*s)'), n = 0, alpha = 0, E0 = (0, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Estimated by S.S. Merchant""", longDesc = -""" +u""" Estimating rate coefficient for cyclopentadienyl radical + butadieneyl radical NIST estimate for allyl + iso-butyl is 8E+11 at 1000 K, however in our system the butadieneyl radical is also resonance stabilized and it will be harder to break the bond to give butadiene + cyclopentadiene. Currently estimate it to be a factor of 5 slower. -""" +""", ) diff --git a/input/kinetics/families/Disproportionation/training/dictionary.txt b/input/kinetics/families/Disproportionation/training/dictionary.txt index 881e5a6f2c..b9ec9d39c0 100644 --- a/input/kinetics/families/Disproportionation/training/dictionary.txt +++ b/input/kinetics/families/Disproportionation/training/dictionary.txt @@ -1,3 +1,20 @@ +C2H2_1 +1 *3 C u0 p0 c0 {2,T} {3,S} +2 *2 C u0 p0 c0 {1,T} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +O2 +multiplicity 3 +1 *1 O u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} + +HO2 +multiplicity 2 +1 *1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 *4 H u0 p0 c0 {1,S} + CH2O 1 *3 C u0 p0 c0 {2,D} {3,S} {4,S} 2 *2 O u0 p2 c0 {1,D} @@ -18,22 +35,6 @@ multiplicity 2 4 H u0 p0 c0 {1,S} 5 *4 H u0 p0 c0 {2,S} -C2H2 -1 *1 C u0 p0 c0 {2,T} {3,S} -2 C u0 p0 c0 {1,T} {4,S} -3 *4 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {2,S} - -O2 -multiplicity 3 -1 *1 O u1 p2 c0 {2,S} -2 O u1 p2 c0 {1,S} - -HO2 -1 *1 O u0 p2 c0 {2,S} {3,S} -2 O u1 p2 c0 {1,S} -3 *4 H u0 p0 c0 {1,S} - C2H3 multiplicity 2 1 *3 C u1 p0 c0 {2,S} {3,D} @@ -42,9 +43,9 @@ multiplicity 2 4 *4 H u0 p0 c0 {3,S} 5 H u0 p0 c0 {3,S} -C2H2_1 -1 *3 C u0 p0 c0 {2,T} {3,S} -2 *2 C u0 p0 c0 {1,T} {4,S} -3 H u0 p0 c0 {1,S} +C2H2 +1 *1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 *4 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {2,S} diff --git a/input/kinetics/families/Disproportionation/training/reactions.py b/input/kinetics/families/Disproportionation/training/reactions.py index 4b910cbc3f..230d348623 100644 --- a/input/kinetics/families/Disproportionation/training/reactions.py +++ b/input/kinetics/families/Disproportionation/training/reactions.py @@ -8,9 +8,9 @@ group additivity values in this file. """ entry( - index = 1, + index = 0, label = "C2H + CH3O <=> C2H2 + CH2O", - degeneracy = 3, + degeneracy = 3.0, kinetics = Arrhenius( A = (3.61e+13, 'cm^3/(mol*s)', '*|/', 5), n = 0, @@ -19,7 +19,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [90] Literature review.""", longDesc = u""" @@ -38,18 +38,18 @@ ) entry( - index = 2, + index = 1, label = "C2H3 + O2 = C2H2_1 + HO2", - degeneracy = 4, + degeneracy = 4.0, kinetics = Arrhenius( - A = (1.04E+16, 'cm^3/(mol*s)','*|/',5), + A = (1.04e+16, 'cm^3/(mol*s)', '*|/', 5), n = -1.26, Ea = (3.31, 'kcal/mol'), T0 = (1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""S.S. Merchant estimate""", longDesc = u""" @@ -58,3 +58,4 @@ Derived from fitting to a complex mechanism for C2H3 + O2 = C2H2 + HO2 """, ) + From eecbcf0e0204ebcfd54db1e51ef4970f9e31eb74 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Thu, 14 Jun 2018 15:02:08 -0400 Subject: [PATCH 142/203] rank update H_Abstraction --- .../kinetics/families/H_Abstraction/groups.py | 2160 ++--- .../kinetics/families/H_Abstraction/rules.py | 7747 +++++++++-------- .../H_Abstraction/training/dictionary.txt | 5590 ++++++------ .../H_Abstraction/training/reactions.py | 3713 ++++---- 4 files changed, 9699 insertions(+), 9511 deletions(-) diff --git a/input/kinetics/families/H_Abstraction/groups.py b/input/kinetics/families/H_Abstraction/groups.py index d9d5da854d..58cecbd078 100644 --- a/input/kinetics/families/H_Abstraction/groups.py +++ b/input/kinetics/families/H_Abstraction/groups.py @@ -9,6 +9,7 @@ template(reactants=["X_H_or_Xrad_H_Xbirad_H_Xtrirad_H", "Y_rad_birad_trirad_quadrad"], products=["X_H_or_Xrad_H_Xbirad_H_Xtrirad_H", "Y_rad_birad_trirad_quadrad"], ownReverse=True) +reversible = True recipe(actions=[ ['BREAK_BOND', '*1', 1, '*2'], ['FORM_BOND', '*2', 1, '*3'], @@ -17,21 +18,220 @@ ]) entry( - index = 1, + index = 0, label = "X_H_or_Xrad_H_Xbirad_H_Xtrirad_H", group = "OR{Xtrirad_H, Xbirad_H, Xrad_H, X_H}", kinetics = None, ) entry( - index = 2, + index = 1, label = "Y_rad_birad_trirad_quadrad", group = "OR{Y_rad, Y_1centerbirad, Y_1centertrirad, Y_1centerquadrad}", kinetics = None, ) +entry( + index = 2, + label = "Xtrirad_H", + group = "OR{C_quartet_H, C_doublet_H}", + kinetics = None, +) + entry( index = 3, + label = "C_quartet_H", + group = +""" +1 *1 C u3 p0 {2,S} +2 *2 H u0 p0 {1,S} +""", + kinetics = None, +) + +entry( + index = 4, + label = "C_doublet_H", + group = +""" +1 *1 C u1 p1 {2,S} +2 *2 H u0 p0 {1,S} +""", + kinetics = None, +) + +entry( + index = 5, + label = "Xbirad_H", + group = "OR{CH2_triplet_H, CH2_singlet_H, NH_triplet_H, NH_singlet_H}", + kinetics = None, +) + +entry( + index = 6, + label = "CH2_triplet_H", + group = +""" +1 *1 Cs u2 {2,S} {3,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 7, + label = "CH2_singlet_H", + group = +""" +1 *1 C u0 p1 {2,S} {3,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 8, + label = "NH_triplet_H", + group = +""" +1 *1 N u2 p1 {2,S} +2 *2 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 9, + label = "NH_singlet_H", + group = +""" +1 *1 N u0 p2 {2,S} +2 *2 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 10, + label = "Xrad_H", + group = +""" +1 *1 R!H u1 {2,S} +2 *2 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 11, + label = "C_rad_H", + group = +""" +1 *1 C u1 {2,S} +2 *2 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 12, + label = "CH3_rad_H", + group = +""" +1 *1 Cs u1 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 13, + label = "Cs/H2/OneDeN", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 [N3d,N5dc] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 14, + label = "OH_rad_H", + group = +""" +1 *1 O u1 {2,S} +2 *2 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 15, + label = "Srad_H", + group = +""" +1 *1 S u1 {2,S} +2 *2 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 16, + label = "N3s_rad_H", + group = +""" +1 *1 N3s u1 {2,S} +2 *2 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 17, + label = "NH2_rad_H", + group = +""" +1 *1 N3s u1 {2,S} {3,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 18, + label = "N3s_rad_H_pri", + group = +""" +1 *1 N3s u1 {2,S} {3,S} +2 *2 H u0 {1,S} +3 [C,N,O] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 19, + label = "N3s_rad_H/H/NonDeN", + group = +""" +1 *1 N3s u1 {2,S} {3,S} +2 *2 H u0 {1,S} +3 N3s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 20, label = "X_H", group = """ @@ -42,7 +242,7 @@ ) entry( - index = 4, + index = 21, label = "H2", group = """ @@ -53,7 +253,7 @@ ) entry( - index = 5, + index = 22, label = "Ct_H", group = """ @@ -65,7 +265,7 @@ ) entry( - index = 457, + index = 23, label = "Ct/H/NonDeC", group = """ @@ -77,7 +277,7 @@ ) entry( - index = 458, + index = 24, label = "Ct/H/NonDeN", group = """ @@ -89,7 +289,7 @@ ) entry( - index = 6, + index = 25, label = "O_H", group = """ @@ -101,7 +301,7 @@ ) entry( - index = 7, + index = 26, label = "O_pri", group = """ @@ -113,7 +313,7 @@ ) entry( - index = 8, + index = 27, label = "O_sec", group = """ @@ -125,7 +325,7 @@ ) entry( - index = 9, + index = 28, label = "O/H/NonDeC", group = """ @@ -137,7 +337,7 @@ ) entry( - index = 10, + index = 29, label = "O/H/NonDeO", group = """ @@ -149,7 +349,7 @@ ) entry( - index = 11, + index = 30, label = "H2O2", group = """ @@ -162,7 +362,7 @@ ) entry( - index = 12, + index = 31, label = "ROOH_pri", group = """ @@ -178,7 +378,7 @@ ) entry( - index = 13, + index = 32, label = "ROOH_sec", group = """ @@ -194,7 +394,7 @@ ) entry( - index = 14, + index = 33, label = "ROOH_ter", group = """ @@ -210,7 +410,7 @@ ) entry( - index = 471, + index = 34, label = "O/H/NonDeN", group = """ @@ -222,19 +422,19 @@ ) entry( - index = 15, + index = 35, label = "O/H/OneDe", group = """ -1 *1 O u0 {2,S} {3,S} -2 *2 H u0 {1,S} +1 *1 O u0 {2,S} {3,S} +2 *2 H u0 {1,S} 3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} """, kinetics = None, ) entry( - index = 454, + index = 36, label = "O/H/OneDeC", group = """ @@ -246,19 +446,19 @@ ) entry( - index = 455, + index = 37, label = "O/H/OneDeN", group = """ -1 *1 O u0 {2,S} {3,S} -2 *2 H u0 {1,S} +1 *1 O u0 {2,S} {3,S} +2 *2 H u0 {1,S} 3 [N3d,N5dc] u0 {1,S} """, kinetics = None, ) entry( - index = 499, + index = 38, label = "OSrad_O_H", group = """ @@ -270,7 +470,7 @@ ) entry( - index = 16, + index = 39, label = "Orad_O_H", group = """ @@ -282,7 +482,7 @@ ) entry( - index = 498, + index = 40, label = "Srad_O_H", group = """ @@ -294,7 +494,7 @@ ) entry( - index = 17, + index = 41, label = "S_H", group = """ @@ -305,7 +505,7 @@ ) entry( - index = 18, + index = 42, label = "S_pri", group = """ @@ -317,19 +517,19 @@ ) entry( - index = 19, + index = 43, label = "S/H/single", group = """ -1 *1 S u0 px {2,S} {3,S} -2 *2 H u0 {1,S} -3 R!H u0 {1,S} +1 *1 S u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 R!H u0 {1,S} """, kinetics = None, ) entry( - index = 20, + index = 44, label = "S/H/NonDeC", group = """ @@ -341,7 +541,7 @@ ) entry( - index = 21, + index = 45, label = "S/H/NonDeS", group = """ @@ -353,7 +553,7 @@ ) entry( - index = 500, + index = 46, label = "S/H/NonDeN", group = """ @@ -365,7 +565,7 @@ ) entry( - index = 501, + index = 47, label = "S/H/NonDeO", group = """ @@ -377,7 +577,7 @@ ) entry( - index = 22, + index = 48, label = "S/H/OneDe", group = """ @@ -389,7 +589,7 @@ ) entry( - index = 23, + index = 49, label = "S/H/Ct", group = """ @@ -401,7 +601,7 @@ ) entry( - index = 24, + index = 50, label = "S/H/Cb", group = """ @@ -413,7 +613,7 @@ ) entry( - index = 25, + index = 51, label = "S/H/CO", group = """ @@ -425,45 +625,45 @@ ) entry( - index = 26, + index = 52, label = "S/H/Cd", group = """ 1 *1 S2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cd u0 {1,S} {4,D} -4 C u0 {3,D} +2 *2 H u0 {1,S} +3 Cd u0 {1,S} {4,D} +4 C u0 {3,D} """, kinetics = None, ) entry( - index = 27, + index = 53, label = "S/H/CS", group = """ 1 *1 S2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 CS u0 {1,S} {4,D} -4 S u0 px {3,D} +2 *2 H u0 {1,S} +3 CS u0 {1,S} {4,D} +4 S u0 {3,D} """, kinetics = None, ) entry( - index = 28, + index = 54, label = "S/H/Rad", group = """ -1 *1 S u0 px {2,S} {3,S} -2 *2 H u0 {1,S} -3 R!H u1 {1,S} +1 *1 S u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 R!H u1 {1,S} """, kinetics = None, ) entry( - index = 29, + index = 55, label = "S/H/CRad", group = """ @@ -475,7 +675,7 @@ ) entry( - index = 30, + index = 56, label = "S/H/SRad", group = """ @@ -487,7 +687,7 @@ ) entry( - index = 31, + index = 57, label = "S/H/NRad", group = """ @@ -499,7 +699,7 @@ ) entry( - index = 32, + index = 58, label = "S/H/ORad", group = """ @@ -511,19 +711,19 @@ ) entry( - index = 33, + index = 59, label = "S/H/MulBondRad", group = """ 1 *1 S2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 [Cd,CO,CS] u1 {1,S} +2 *2 H u0 {1,S} +3 [Cd,CO,CS] u1 {1,S} """, kinetics = None, ) entry( - index = 34, + index = 60, label = "S/H/CORad", group = """ @@ -535,7 +735,7 @@ ) entry( - index = 35, + index = 61, label = "S/H/CdRad", group = """ @@ -548,7 +748,7 @@ ) entry( - index = 36, + index = 62, label = "S/H/CSRad", group = """ @@ -561,273 +761,273 @@ ) entry( - index = 502, + index = 63, label = "S/H/double", group = """ 1 *1 S u0 p[0,1] {2,S} {3,D} -2 *2 H u0 {1,S} -3 R!H ux {1,D} +2 *2 H u0 {1,S} +3 R!H ux {1,D} """, kinetics = None, ) entry( - index = 503, + index = 64, label = "S/H/double_val4", group = """ 1 *1 S u0 p1 {2,S} {3,D} -2 *2 H u0 {1,S} -3 R!H ux {1,D} +2 *2 H u0 {1,S} +3 R!H ux {1,D} """, kinetics = None, ) entry( - index = 504, + index = 65, label = "S/H/double_val4C", group = """ -1 *1 S u0 p1 {2,S} {3,D} -2 *2 H u0 {1,S} -3 C ux {1,D} +1 *1 S u0 p1 {2,S} {3,D} +2 *2 H u0 {1,S} +3 C ux {1,D} """, kinetics = None, ) entry( - index = 505, + index = 66, label = "S/H/double_val4N", group = """ -1 *1 S u0 p1 {2,S} {3,D} -2 *2 H u0 {1,S} -3 N ux {1,D} +1 *1 S u0 p1 {2,S} {3,D} +2 *2 H u0 {1,S} +3 N ux {1,D} """, kinetics = None, ) entry( - index = 506, + index = 67, label = "S/H/double_val4S", group = """ -1 *1 S u0 p1 {2,S} {3,D} -2 *2 H u0 {1,S} -3 S ux {1,D} +1 *1 S u0 p1 {2,S} {3,D} +2 *2 H u0 {1,S} +3 S ux {1,D} """, kinetics = None, ) entry( - index = 507, + index = 68, label = "S/H/double_val4O", group = """ -1 *1 S u0 p1 {2,S} {3,D} -2 *2 H u0 {1,S} -3 O ux {1,D} +1 *1 S u0 p1 {2,S} {3,D} +2 *2 H u0 {1,S} +3 O ux {1,D} """, kinetics = None, ) entry( - index = 508, + index = 69, label = "S/H/double_val6", group = """ 1 *1 S6d u0 p0 {2,S} {3,D} -2 *2 H u0 {1,S} -3 R!H ux {1,D} +2 *2 H u0 {1,S} +3 R!H ux {1,D} """, kinetics = None, ) entry( - index = 509, + index = 70, label = "S/H/double_val6C", group = """ 1 *1 S6d u0 p0 {2,S} {3,D} -2 *2 H u0 {1,S} -3 C ux {1,D} +2 *2 H u0 {1,S} +3 C ux {1,D} """, kinetics = None, ) entry( - index = 510, + index = 71, label = "S/H/double_val6N", group = """ 1 *1 S6d u0 p0 {2,S} {3,D} -2 *2 H u0 {1,S} -3 N ux {1,D} +2 *2 H u0 {1,S} +3 N ux {1,D} """, kinetics = None, ) entry( - index = 511, + index = 72, label = "S/H/double_val6S", group = """ 1 *1 S6d u0 p0 {2,S} {3,D} -2 *2 H u0 {1,S} -3 S ux {1,D} +2 *2 H u0 {1,S} +3 S ux {1,D} """, kinetics = None, ) entry( - index = 512, + index = 73, label = "S/H/double_val6O", group = """ 1 *1 S6d u0 p0 {2,S} {3,D} -2 *2 H u0 {1,S} -3 O u0 {1,D} +2 *2 H u0 {1,S} +3 O u0 {1,D} """, kinetics = None, ) entry( - index = 513, + index = 74, label = "S/H/twoDoubles", group = """ 1 *1 S6dd u0 p0 {2,S} {3,D} {4,D} -2 *2 H u0 {1,S} -3 R!H ux {1,D} -4 R!H ux {1,D} +2 *2 H u0 {1,S} +3 R!H ux {1,D} +4 R!H ux {1,D} """, kinetics = None, ) entry( - index = 514, + index = 75, label = "S/H/twoDoublesOO", group = """ 1 *1 S6dd u0 p0 {2,S} {3,D} {4,D} -2 *2 H u0 {1,S} -3 O u0 {1,D} -4 O u0 {1,D} +2 *2 H u0 {1,S} +3 O u0 {1,D} +4 O u0 {1,D} """, kinetics = None, ) entry( - index = 515, + index = 76, label = "S/H/triple", group = """ 1 *1 S u0 p[0,1] {2,S} {3,T} -2 *2 H u0 {1,S} -3 R!H ux {1,T} +2 *2 H u0 {1,S} +3 R!H ux {1,T} """, kinetics = None, ) entry( - index = 516, + index = 77, label = "S/H/triple_val4", group = """ 1 *1 S u0 p1 {2,S} {3,T} -2 *2 H u0 {1,S} -3 R!H ux {1,T} +2 *2 H u0 {1,S} +3 R!H ux {1,T} """, kinetics = None, ) entry( - index = 517, + index = 78, label = "S/H/triple_val4C", group = """ -1 *1 S u0 p1 {2,S} {3,T} -2 *2 H u0 {1,S} -3 C ux {1,T} +1 *1 S u0 p1 {2,S} {3,T} +2 *2 H u0 {1,S} +3 C ux {1,T} """, kinetics = None, ) entry( - index = 518, + index = 79, label = "S/H/triple_val4N", group = """ -1 *1 S u0 p1 {2,S} {3,T} -2 *2 H u0 {1,S} -3 N u0 {1,T} +1 *1 S u0 p1 {2,S} {3,T} +2 *2 H u0 {1,S} +3 N u0 {1,T} """, kinetics = None, ) entry( - index = 519, + index = 80, label = "S/H/triple_val4S", group = """ -1 *1 S u0 p1 {2,S} {3,T} -2 *2 H u0 {1,S} -3 S ux p[0,1] {1,T} +1 *1 S u0 p1 {2,S} {3,T} +2 *2 H u0 {1,S} +3 S ux p[0,1] {1,T} """, kinetics = None, ) entry( - index = 521, + index = 81, label = "S/H/triple_val6", group = """ 1 *1 S u0 p0 {2,S} {3,T} -2 *2 H u0 {1,S} -3 R!H ux {1,T} +2 *2 H u0 {1,S} +3 R!H ux {1,T} """, kinetics = None, ) entry( - index = 522, + index = 82, label = "S/H/triple_val6C", group = """ -1 *1 S u0 p0 {2,S} {3,T} -2 *2 H u0 {1,S} -3 C ux {1,T} +1 *1 S u0 p0 {2,S} {3,T} +2 *2 H u0 {1,S} +3 C ux {1,T} """, kinetics = None, ) entry( - index = 523, + index = 83, label = "S/H/triple_val6N", group = """ -1 *1 S u0 p0 {2,S} {3,T} -2 *2 H u0 {1,S} -3 N u0 {1,T} +1 *1 S u0 p0 {2,S} {3,T} +2 *2 H u0 {1,S} +3 N u0 {1,T} """, kinetics = None, ) entry( - index = 524, + index = 84, label = "S/H/triple_val6S", group = """ -1 *1 S u0 p0 {2,S} {3,T} -2 *2 H u0 {1,S} -3 S ux p[0,1] {1,T} +1 *1 S u0 p0 {2,S} {3,T} +2 *2 H u0 {1,S} +3 S ux p[0,1] {1,T} """, kinetics = None, ) entry( - index = 28, + index = 85, label = "Cd_H", group = """ @@ -840,7 +1040,7 @@ ) entry( - index = 29, + index = 86, label = "Cd_pri", group = """ @@ -854,7 +1054,7 @@ ) entry( - index = 459, + index = 87, label = "Cd/H2/NonDeC", group = """ @@ -868,7 +1068,7 @@ ) entry( - index = 460, + index = 88, label = "Cd/H2/NonDeN", group = """ @@ -882,7 +1082,7 @@ ) entry( - index = 30, + index = 89, label = "Cd_sec", group = """ @@ -896,7 +1096,7 @@ ) entry( - index = 31, + index = 90, label = "Cd/H/NonDeC", group = """ @@ -910,7 +1110,7 @@ ) entry( - index = 32, + index = 91, label = "Cd/H/NonDeO", group = """ @@ -924,7 +1124,7 @@ ) entry( - index = 33, + index = 92, label = "Cd/H/NonDeS", group = """ @@ -938,21 +1138,21 @@ ) entry( - index = 404, + index = 93, label = "Cd/H/NonDeN", group = """ -1 *1 C u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} {5,S} -3 *2 H u0 {1,S} +1 *1 C u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} {5,S} +3 *2 H u0 {1,S} 4 [N3s,N5sc] u0 {1,S} -5 R u0 {2,S} +5 R u0 {2,S} """, kinetics = None, ) entry( - index = 34, + index = 94, label = "Cd/H/OneDe", group = """ @@ -966,7 +1166,7 @@ ) entry( - index = 35, + index = 95, label = "Cd/H/Ct", group = """ @@ -980,7 +1180,7 @@ ) entry( - index = 36, + index = 96, label = "Cd/H/Cb", group = """ @@ -994,7 +1194,7 @@ ) entry( - index = 37, + index = 97, label = "Cd/H/CO", group = """ @@ -1008,7 +1208,7 @@ ) entry( - index = 38, + index = 98, label = "Cd/H/Cd", group = """ @@ -1023,7 +1223,7 @@ ) entry( - index = 39, + index = 99, label = "Cd/H/CS", group = """ @@ -1037,7 +1237,7 @@ ) entry( - index = 405, + index = 100, label = "Cd/H/DeN", group = """ @@ -1051,7 +1251,7 @@ ) entry( - index = 40, + index = 101, label = "Cd_allenic", group = """ @@ -1064,7 +1264,7 @@ ) entry( - index = 41, + index = 102, label = "Cd_Cdd/H2", group = """ @@ -1077,7 +1277,7 @@ ) entry( - index = 40, + index = 103, label = "Cb_H", group = """ @@ -1090,7 +1290,7 @@ ) entry( - index = 41, + index = 104, label = "CO_H", group = """ @@ -1103,7 +1303,7 @@ ) entry( - index = 42, + index = 105, label = "CO_pri", group = """ @@ -1116,7 +1316,7 @@ ) entry( - index = 43, + index = 106, label = "CO_sec", group = """ @@ -1129,7 +1329,7 @@ ) entry( - index = 44, + index = 107, label = "CO/H/NonDe", group = """ @@ -1142,7 +1342,7 @@ ) entry( - index = 45, + index = 108, label = "CO/H/Cs", group = """ @@ -1155,7 +1355,7 @@ ) entry( - index = 46, + index = 109, label = "CO/H/Cs\Cs|Cs", group = """ @@ -1170,20 +1370,20 @@ ) entry( - index = 47, + index = 110, label = "CO/H/OneDe", group = """ -1 *1 C u0 {2,D} {3,S} {4,S} -2 O u0 {1,D} -3 *2 H u0 {1,S} +1 *1 C u0 {2,D} {3,S} {4,S} +2 O u0 {1,D} +3 *2 H u0 {1,S} 4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( - index = 48, + index = 111, label = "CS_H", group = """ @@ -1196,7 +1396,7 @@ ) entry( - index = 49, + index = 112, label = "CS_pri", group = """ @@ -1209,7 +1409,7 @@ ) entry( - index = 50, + index = 113, label = "CS_sec", group = """ @@ -1222,7 +1422,7 @@ ) entry( - index = 51, + index = 114, label = "CS/H/NonDeC", group = """ @@ -1235,7 +1435,7 @@ ) entry( - index = 52, + index = 115, label = "CS/H/NonDeO", group = """ @@ -1248,7 +1448,7 @@ ) entry( - index = 53, + index = 116, label = "CS/H/NonDeS", group = """ @@ -1261,7 +1461,7 @@ ) entry( - index = 54, + index = 117, label = "CS/H/OneDe", group = """ @@ -1274,7 +1474,7 @@ ) entry( - index = 55, + index = 118, label = "CS/H/Ct", group = """ @@ -1287,7 +1487,7 @@ ) entry( - index = 56, + index = 119, label = "CS/H/Cb", group = """ @@ -1300,7 +1500,7 @@ ) entry( - index = 57, + index = 120, label = "CS/H/CO", group = """ @@ -1313,7 +1513,7 @@ ) entry( - index = 58, + index = 121, label = "CS/H/Cd", group = """ @@ -1327,7 +1527,7 @@ ) entry( - index = 59, + index = 122, label = "CS/H/CS", group = """ @@ -1341,7 +1541,7 @@ ) entry( - index = 60, + index = 123, label = "Cs_H", group = """ @@ -1355,7 +1555,7 @@ ) entry( - index = 61, + index = 124, label = "C_methane", group = """ @@ -1369,7 +1569,7 @@ ) entry( - index = 62, + index = 125, label = "C_pri", group = """ @@ -1383,7 +1583,7 @@ ) entry( - index = 63, + index = 126, label = "C/H3/Cs", group = """ @@ -1397,7 +1597,7 @@ ) entry( - index = 64, + index = 127, label = "C/H3/Cs\H3", group = """ @@ -1414,7 +1614,7 @@ ) entry( - index = 65, + index = 128, label = "C/H3/Cs\OneNonDe", group = """ @@ -1431,7 +1631,7 @@ ) entry( - index = 66, + index = 129, label = "C/H3/Cs\H2\Cs", group = """ @@ -1448,25 +1648,25 @@ ) entry( - index = 67, + index = 130, label = "C/H3/Cs\H2\Cs|O", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 *2 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {1,S} -6 Cs u0 {2,S} {9,S} -7 H u0 {2,S} -8 H u0 {2,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 Cs u0 {2,S} {9,S} +7 H u0 {2,S} +8 H u0 {2,S} 9 [O,S] u0 {6,S} """, kinetics = None, ) entry( - index = 68, + index = 131, label = "C/H3/Cs\H2\O", group = """ @@ -1483,7 +1683,7 @@ ) entry( - index = 69, + index = 132, label = "C/H3/Cs\TwoNonDe", group = """ @@ -1500,7 +1700,7 @@ ) entry( - index = 70, + index = 133, label = "C/H3/Cs\H\Cs\O", group = """ @@ -1517,7 +1717,7 @@ ) entry( - index = 71, + index = 134, label = "C/H3/Cs\H\Cs\Cs|O", group = """ @@ -1535,7 +1735,43 @@ ) entry( - index = 72, + index = 135, + label = "C/H3/Cs\TwoDe", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 [Cd,CO,Cb,Ct] u0 {2,S} +7 [Cd,CO,Cb,Ct] u0 {2,S} +8 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 136, + label = "1_methyl_CPD", + group = +""" +1 *1 Cs u0 {6,S} {7,S} {8,S} {9,S} +2 Cd u0 {3,D} {6,S} +3 Cd u0 {2,D} {4,S} +4 Cd u0 {3,S} {5,D} +5 Cd u0 {4,D} {6,S} +6 Cs u0 {1,S} {2,S} {5,S} {10,S} +7 *2 H u0 {1,S} +8 H u0 {1,S} +9 H u0 {1,S} +10 H u0 {6,S} +""", + kinetics = None, +) + +entry( + index = 137, label = "C/H3/O", group = """ @@ -1549,7 +1785,7 @@ ) entry( - index = 73, + index = 138, label = "C/H3/S", group = """ @@ -1563,7 +1799,7 @@ ) entry( - index = 74, + index = 139, label = "C/H3/OneDe", group = """ @@ -1577,7 +1813,7 @@ ) entry( - index = 75, + index = 140, label = "C/H3/Ct", group = """ @@ -1591,7 +1827,7 @@ ) entry( - index = 76, + index = 141, label = "C/H3/Cb", group = """ @@ -1605,7 +1841,7 @@ ) entry( - index = 77, + index = 142, label = "C/H3/CO", group = """ @@ -1619,7 +1855,7 @@ ) entry( - index = 1177, + index = 143, label = "C/H3/CS", group = """ @@ -1633,7 +1869,7 @@ ) entry( - index = 78, + index = 144, label = "C/H3/Cd", group = """ @@ -1648,7 +1884,43 @@ ) entry( - index = 79, + index = 145, + label = "2_methyl_CPD", + group = +""" +1 *1 Cs u0 {2,S} {7,S} {8,S} {9,S} +2 Cd u0 {1,S} {3,D} {6,S} +3 Cd u0 {2,D} {4,S} +4 Cd u0 {3,S} {5,D} +5 Cd u0 {4,D} {6,S} +6 C u0 {2,S} {5,S} +7 *2 H u0 {1,S} +8 H u0 {1,S} +9 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 146, + label = "3_methyl_CPD", + group = +""" +1 *1 Cs u0 {3,S} {7,S} {8,S} {9,S} +2 Cd u0 {3,D} {6,S} +3 Cd u0 {1,S} {2,D} {4,S} +4 Cd u0 {3,S} {5,D} +5 Cd u0 {4,D} {6,S} +6 C u0 {2,S} {5,S} +7 *2 H u0 {1,S} +8 H u0 {1,S} +9 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 147, label = "C/H3/Cd\H_Cd\H2", group = """ @@ -1666,7 +1938,7 @@ ) entry( - index = 80, + index = 148, label = "C/H3/Cd\H_Cd\H\Cs", group = """ @@ -1684,7 +1956,7 @@ ) entry( - index = 81, + index = 149, label = "C/H3/Cd\Cs_Cd\H2", group = """ @@ -1702,7 +1974,7 @@ ) entry( - index = 461, + index = 150, label = "Cs/H3/NonDeN", group = """ @@ -1716,21 +1988,21 @@ ) entry( - index = 471, + index = 151, label = "Cs/H3/OneDeN", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 [N3d,N5dc] u0 {1,S} -3 *2 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {1,S} +3 *2 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} """, kinetics = None, ) entry( - index = 83, + index = 152, label = "C_sec", group = """ @@ -1744,7 +2016,7 @@ ) entry( - index = 84, + index = 153, label = "C/H2/NonDeC", group = """ @@ -1758,7 +2030,7 @@ ) entry( - index = 85, + index = 154, label = "C/H2/Cs/Cs\O", group = """ @@ -1773,7 +2045,7 @@ ) entry( - index = 86, + index = 155, label = "C/H2/Cs/Cs\Cs|O", group = """ @@ -1789,7 +2061,7 @@ ) entry( - index = 87, + index = 156, label = "C/H2/NonDeC_5ring", group = """ @@ -1805,7 +2077,7 @@ ) entry( - index = 88, + index = 157, label = "C/H2/NonDeC_5ring_fused6_1", group = """ @@ -1823,7 +2095,7 @@ ) entry( - index = 89, + index = 158, label = "C/H2/NonDeC_5ring_fused6_2", group = """ @@ -1841,7 +2113,7 @@ ) entry( - index = 90, + index = 159, label = "C/H2/NonDeC_5ring_alpha6ring", group = """ @@ -1861,7 +2133,7 @@ ) entry( - index = 91, + index = 160, label = "C/H2/NonDeC_5ring_beta6ring", group = """ @@ -1881,7 +2153,7 @@ ) entry( - index = 92, + index = 161, label = "C/H2/Cs\H3/Cs\H3", group = """ @@ -1901,7 +2173,7 @@ ) entry( - index = 93, + index = 162, label = "C/H2/NonDeO", group = """ @@ -1915,7 +2187,7 @@ ) entry( - index = 94, + index = 163, label = "C/H2/CsO", group = """ @@ -1929,7 +2201,7 @@ ) entry( - index = 95, + index = 164, label = "C/H2/Cs\Cs2/O", group = """ @@ -1953,7 +2225,7 @@ ) entry( - index = 96, + index = 165, label = "C/H2/O2", group = """ @@ -1967,7 +2239,7 @@ ) entry( - index = 97, + index = 166, label = "C/H2/NonDeS", group = """ @@ -1981,7 +2253,7 @@ ) entry( - index = 98, + index = 167, label = "C/H2/CsS", group = """ @@ -1995,7 +2267,7 @@ ) entry( - index = 407, + index = 168, label = "C/H2/NonDeN", group = """ @@ -2009,7 +2281,7 @@ ) entry( - index = 99, + index = 169, label = "C/H2/OneDe", group = """ @@ -2023,7 +2295,7 @@ ) entry( - index = 100, + index = 170, label = "C/H2/OneDeC", group = """ @@ -2037,7 +2309,7 @@ ) entry( - index = 101, + index = 171, label = "C/H2/CtCs", group = """ @@ -2051,7 +2323,7 @@ ) entry( - index = 102, + index = 172, label = "C/H2/CbCs", group = """ @@ -2065,7 +2337,7 @@ ) entry( - index = 103, + index = 173, label = "C/H2/COCs", group = """ @@ -2079,7 +2351,7 @@ ) entry( - index = 104, + index = 174, label = "C/H2/CO\H/Cs\H3", group = """ @@ -2098,7 +2370,7 @@ ) entry( - index = 105, + index = 175, label = "C/H2/CdCs", group = """ @@ -2113,7 +2385,7 @@ ) entry( - index = 106, + index = 176, label = "C/H2/Cd\H_Cd\H2/Cs\H3", group = """ @@ -2134,7 +2406,7 @@ ) entry( - index = 107, + index = 177, label = "C/H2/CSCs", group = """ @@ -2149,7 +2421,7 @@ ) entry( - index = 108, + index = 178, label = "C/H2/OneDeO", group = """ @@ -2163,7 +2435,7 @@ ) entry( - index = 109, + index = 179, label = "C/H2/OneDeS", group = """ @@ -2177,7 +2449,7 @@ ) entry( - index = 110, + index = 180, label = "C/H2/CbS", group = """ @@ -2191,7 +2463,7 @@ ) entry( - index = 111, + index = 181, label = "C/H2/CtS", group = """ @@ -2205,7 +2477,7 @@ ) entry( - index = 112, + index = 182, label = "C/H2/CdS", group = """ @@ -2220,7 +2492,7 @@ ) entry( - index = 113, + index = 183, label = "C/H2/CSS", group = """ @@ -2235,7 +2507,7 @@ ) entry( - index = 114, + index = 184, label = "C/H2/TwoDe", group = """ @@ -2249,7 +2521,7 @@ ) entry( - index = 115, + index = 185, label = "C/H2/CtCt", group = """ @@ -2263,7 +2535,7 @@ ) entry( - index = 116, + index = 186, label = "C/H2/CtCb", group = """ @@ -2277,7 +2549,7 @@ ) entry( - index = 117, + index = 187, label = "C/H2/CtCO", group = """ @@ -2291,7 +2563,7 @@ ) entry( - index = 118, + index = 188, label = "C/H2/CbCb", group = """ @@ -2305,7 +2577,7 @@ ) entry( - index = 119, + index = 189, label = "C/H2/CbCO", group = """ @@ -2319,7 +2591,7 @@ ) entry( - index = 120, + index = 190, label = "C/H2/COCO", group = """ @@ -2333,7 +2605,7 @@ ) entry( - index = 121, + index = 191, label = "C/H2/CdCt", group = """ @@ -2348,7 +2620,7 @@ ) entry( - index = 122, + index = 192, label = "C/H2/CtCS", group = """ @@ -2363,7 +2635,7 @@ ) entry( - index = 123, + index = 193, label = "C/H2/CdCb", group = """ @@ -2378,7 +2650,7 @@ ) entry( - index = 124, + index = 194, label = "C/H2/CbCS", group = """ @@ -2393,7 +2665,7 @@ ) entry( - index = 125, + index = 195, label = "C/H2/CdCO", group = """ @@ -2408,7 +2680,7 @@ ) entry( - index = 126, + index = 196, label = "C/H2/COCS", group = """ @@ -2423,7 +2695,7 @@ ) entry( - index = 127, + index = 197, label = "C/H2/CdCd", group = """ @@ -2439,7 +2711,7 @@ ) entry( - index = 128, + index = 198, label = "C/H2/CdCS", group = """ @@ -2455,7 +2727,7 @@ ) entry( - index = 129, + index = 199, label = "C/H2/CSCS", group = """ @@ -2471,7 +2743,7 @@ ) entry( - index = 131, + index = 200, label = "C_ter", group = """ @@ -2485,7 +2757,7 @@ ) entry( - index = 132, + index = 201, label = "C/H/NonDe", group = """ @@ -2499,7 +2771,7 @@ ) entry( - index = 133, + index = 202, label = "C/H/Cs3", group = """ @@ -2513,7 +2785,7 @@ ) entry( - index = 137, + index = 203, label = "C/H/Cs2/Cs\O", group = """ @@ -2537,7 +2809,7 @@ ) entry( - index = 138, + index = 204, label = "C/H/Cs2/Cs\Cs|O", group = """ @@ -2563,7 +2835,7 @@ ) entry( - index = 134, + index = 205, label = "C/H/Cs3_5ring", group = """ @@ -2579,7 +2851,7 @@ ) entry( - index = 135, + index = 206, label = "C/H/Cs3_5ring_fused6", group = """ @@ -2596,7 +2868,7 @@ ) entry( - index = 136, + index = 207, label = "C/H/Cs3_5ring_adj5", group = """ @@ -2614,7 +2886,7 @@ ) entry( - index = 408, + index = 208, label = "C/H/Cs2N", group = """ @@ -2628,7 +2900,7 @@ ) entry( - index = 138, + index = 209, label = "C/H/NDMustO", group = """ @@ -2642,7 +2914,7 @@ ) entry( - index = 139, + index = 210, label = "C/H/Cs2O", group = """ @@ -2656,7 +2928,7 @@ ) entry( - index = 140, + index = 211, label = "C/H/CsO2", group = """ @@ -2670,7 +2942,7 @@ ) entry( - index = 141, + index = 212, label = "C/H/O3", group = """ @@ -2684,7 +2956,7 @@ ) entry( - index = 142, + index = 213, label = "C/H/NDMustS", group = """ @@ -2698,7 +2970,7 @@ ) entry( - index = 143, + index = 214, label = "C/H/Cs2S", group = """ @@ -2712,7 +2984,7 @@ ) entry( - index = 144, + index = 215, label = "C/H/CsS2", group = """ @@ -2726,7 +2998,7 @@ ) entry( - index = 145, + index = 216, label = "C/H/S3", group = """ @@ -2740,7 +3012,7 @@ ) entry( - index = 146, + index = 217, label = "C/H/NDMustOS", group = """ @@ -2754,7 +3026,7 @@ ) entry( - index = 147, + index = 218, label = "C/H/CsOS", group = """ @@ -2768,7 +3040,7 @@ ) entry( - index = 148, + index = 219, label = "C/H/OneDe", group = """ @@ -2782,7 +3054,7 @@ ) entry( - index = 149, + index = 220, label = "C/H/Cs2", group = """ @@ -2796,7 +3068,7 @@ ) entry( - index = 150, + index = 221, label = "C/H/Cs2Ct", group = """ @@ -2810,7 +3082,7 @@ ) entry( - index = 151, + index = 222, label = "C/H/Cs2Cb", group = """ @@ -2824,7 +3096,7 @@ ) entry( - index = 152, + index = 223, label = "C/H/Cs2CO", group = """ @@ -2838,7 +3110,7 @@ ) entry( - index = 153, + index = 224, label = "C/H/Cs2Cd", group = """ @@ -2853,7 +3125,7 @@ ) entry( - index = 154, + index = 225, label = "C/H/Cs2CS", group = """ @@ -2868,7 +3140,7 @@ ) entry( - index = 155, + index = 226, label = "C/H/CsO", group = """ @@ -2882,7 +3154,7 @@ ) entry( - index = 156, + index = 227, label = "C/H/CsS", group = """ @@ -2896,7 +3168,7 @@ ) entry( - index = 157, + index = 228, label = "C/H/CbCsS", group = """ @@ -2910,7 +3182,7 @@ ) entry( - index = 158, + index = 229, label = "C/H/CtCsS", group = """ @@ -2924,7 +3196,7 @@ ) entry( - index = 159, + index = 230, label = "C/H/CdCsS", group = """ @@ -2939,7 +3211,7 @@ ) entry( - index = 160, + index = 231, label = "C/H/CSCsS", group = """ @@ -2954,7 +3226,7 @@ ) entry( - index = 161, + index = 232, label = "C/H/OO", group = """ @@ -2968,7 +3240,7 @@ ) entry( - index = 162, + index = 233, label = "C/H/OS", group = """ @@ -2982,7 +3254,7 @@ ) entry( - index = 163, + index = 234, label = "C/H/SS", group = """ @@ -2996,7 +3268,7 @@ ) entry( - index = 164, + index = 235, label = "C/H/TwoDe", group = """ @@ -3010,7 +3282,7 @@ ) entry( - index = 165, + index = 236, label = "C/H/Cs", group = """ @@ -3024,7 +3296,7 @@ ) entry( - index = 166, + index = 237, label = "C/H/CtCt", group = """ @@ -3038,7 +3310,7 @@ ) entry( - index = 167, + index = 238, label = "C/H/CtCb", group = """ @@ -3052,7 +3324,7 @@ ) entry( - index = 168, + index = 239, label = "C/H/CtCO", group = """ @@ -3066,7 +3338,7 @@ ) entry( - index = 169, + index = 240, label = "C/H/CbCb", group = """ @@ -3080,7 +3352,7 @@ ) entry( - index = 170, + index = 241, label = "C/H/CbCO", group = """ @@ -3094,7 +3366,7 @@ ) entry( - index = 171, + index = 242, label = "C/H/COCO", group = """ @@ -3108,7 +3380,7 @@ ) entry( - index = 172, + index = 243, label = "C/H/CdCt", group = """ @@ -3123,7 +3395,7 @@ ) entry( - index = 173, + index = 244, label = "C/H/CtCS", group = """ @@ -3138,7 +3410,7 @@ ) entry( - index = 174, + index = 245, label = "C/H/CdCb", group = """ @@ -3153,7 +3425,7 @@ ) entry( - index = 175, + index = 246, label = "C/H/CbCS", group = """ @@ -3167,7 +3439,7 @@ ) entry( - index = 176, + index = 247, label = "C/H/CdCO", group = """ @@ -3182,7 +3454,7 @@ ) entry( - index = 177, + index = 248, label = "C/H/COCS", group = """ @@ -3197,7 +3469,7 @@ ) entry( - index = 178, + index = 249, label = "C/H/CdCd", group = """ @@ -3213,7 +3485,7 @@ ) entry( - index = 179, + index = 250, label = "C/H/CdCS", group = """ @@ -3229,7 +3501,7 @@ ) entry( - index = 180, + index = 251, label = "C/H/CSCS", group = """ @@ -3245,7 +3517,7 @@ ) entry( - index = 181, + index = 252, label = "C/H/TDMustO", group = """ @@ -3259,7 +3531,7 @@ ) entry( - index = 182, + index = 253, label = "C/H/TDMustS", group = """ @@ -3273,491 +3545,303 @@ ) entry( - index = 183, - label = "C/H/ThreeDe", - group = -""" -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {1,S} -5 [Cd,Ct,Cb,CO,CS] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 409, - label = "N3_H", - group = -""" -1 *1 [N3s,N3d] u0 {2,S} -2 *2 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 402, - label = "N3s_H", - group = -""" -1 *1 N3s u0 {2,S} {3,S} {4,S} -2 *2 H u0 {1,S} -3 R u0 {1,S} -4 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 410, - label = "NH3", - group = -""" -1 *1 N3s u0 {2,S} {3,S} {4,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 411, - label = "N3s_pri_H", - group = -""" -1 *1 N3s u0 {2,S} {3,S} {4,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 R!H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 450, - label = "N3s/H2/NonDe", - group = -""" -1 *1 N3s u0 {2,S} {3,S} {4,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 [N3s,Cs,O2s] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 451, - label = "N3s/H2/NonDeC", - group = -""" -1 *1 N3s u0 {2,S} {3,S} {4,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 452, - label = "N3s/H2/NonDeO", - group = -""" -1 *1 N3s u0 {2,S} {3,S} {4,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 O2s u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 453, - label = "N3s/H2/NonDeN", - group = -""" -1 *1 N3s u0 {2,S} {3,S} {4,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 N3s u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 472, - label = "N3s/H2/OneDe", - group = -""" -1 *1 N3s u0 {2,S} {3,S} {4,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 [Cd,Cdd,Ct,CO,CS,N3d,N5dc] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 473, - label = "N3s/H2/OneDeN", - group = -""" -1 *1 N3s u0 {2,S} {3,S} {4,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 [N3d,N5dc] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 412, - label = "N3s_sec_H", - group = -""" -1 *1 N3s u0 {2,S} {3,S} {4,S} -2 *2 H u0 {1,S} -3 R!H u0 {1,S} -4 R!H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 413, - label = "N3d_H", - group = -""" -1 *1 N3d u0 {2,S} {3,D} -2 *2 H u0 {1,S} -3 R!H u0 {1,D} -""", - kinetics = None, -) - -entry( - index = 465, - label = "N3d/H/NonDe", - group = -""" -1 *1 N3d u0 {2,S} {3,D} -2 *2 H u0 {1,S} -3 [N3d,O2d,Cd] u0 {1,D} -""", - kinetics = None, -) - -entry( - index = 446, - label = "N3d/H/NonDeC", - group = -""" -1 *1 N3d u0 {2,S} {3,D} -2 *2 H u0 {1,S} -3 Cd u0 {1,D} {4,S} {5,S} -4 R u0 {3,S} -5 R u0 {3,S} -""", - kinetics = None, -) - -entry( - index = 447, - label = "N3d/H/NonDeO", - group = -""" -1 *1 N3d u0 {2,S} {3,D} -2 *2 H u0 {1,S} -3 O2d u0 {1,D} -""", - kinetics = None, -) - -entry( - index = 448, - label = "N3d/H/NonDeN", - group = -""" -1 *1 N3d u0 {2,S} {3,D} -2 *2 H u0 {1,S} -3 N3d u0 {1,D} -""", - kinetics = None, -) - -entry( - index = 466, - label = "N3d/H/OneDe", + index = 254, + label = "C/H/ThreeDe", group = """ -1 *1 N3d u0 {2,S} {3,D} -2 *2 H u0 {1,S} -3 Cdd u0 {1,D} {4,D} -4 R!H u0 {3,D} +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( - index = 467, - label = "N3d/H/CddO", + index = 255, + label = "N3_H", group = """ -1 *1 N3d u0 {2,S} {3,D} -2 *2 H u0 {1,S} -3 Cdd u0 {1,D} {4,D} -4 O2d u0 {3,D} +1 *1 [N3s,N3d] u0 {2,S} +2 *2 H u0 {1,S} """, kinetics = None, ) entry( - index = 414, - label = "N5_H", + index = 256, + label = "N3s_H", group = """ -1 *1 [N5sc,N5dc,N5ddc,N5tc,N5b] u0 p0 c+1 {2,S} -2 *2 H u0 {1,S} +1 *1 N3s u0 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 R u0 {1,S} +4 R u0 {1,S} """, kinetics = None, ) entry( - index = 415, - label = "N5dc_H", + index = 257, + label = "NH3", group = """ -1 *1 N5dc u0 p0 c+1 {2,S} -2 *2 H u0 {1,S} +1 *1 N3s u0 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 456, - label = "N5dc/H/NonDeOO", + index = 258, + label = "N3s_pri_H", group = """ -1 *1 N5dc u0 p0 c+1 {2,S} {3,S} {4,D} -2 *2 H u0 {1,S} -3 O2s u0 {1,S} -4 O2d u0 {1,D} +1 *1 N3s u0 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 R!H u0 {1,S} """, kinetics = None, ) entry( - index = 185, - label = "Xrad_H", + index = 259, + label = "N3s/H2/NonDe", group = """ -1 *1 R!H u1 {2,S} -2 *2 H u0 {1,S} +1 *1 N3s u0 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 [N3s,Cs,O2s] u0 {1,S} """, kinetics = None, ) entry( - index = 469, - label = "C_rad_H", + index = 260, + label = "N3s/H2/NonDeC", group = """ -1 *1 C u1 {2,S} -2 *2 H u0 {1,S} +1 *1 N3s u0 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 442, - label = "CH3_rad_H", + index = 261, + label = "N3s/H2/NonDeO", group = """ -1 *1 Cs u1 {2,S} {3,S} {4,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +1 *1 N3s u0 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 O2s u0 {1,S} """, kinetics = None, ) entry( - index = 470, - label = "Cs/H2/OneDeN", + index = 262, + label = "N3s/H2/NonDeN", group = """ -1 *1 C u1 {2,S} {3,S} {4,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} -4 [N3d,N5dc] u0 {1,S} +1 *1 N3s u0 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 N3s u0 {1,S} """, kinetics = None, ) entry( - index = 443, - label = "OH_rad_H", + index = 263, + label = "N3s/H2/OneDe", group = """ -1 *1 O u1 {2,S} -2 *2 H u0 {1,S} +1 *1 N3s u0 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 [Cd,Cdd,Ct,CO,CS,N3d,N5dc] u0 {1,S} """, kinetics = None, ) entry( - index = 186, - label = "Srad_H", + index = 264, + label = "N3s/H2/OneDeN", group = """ -1 *1 S u1 {2,S} -2 *2 H u0 {1,S} +1 *1 N3s u0 {2,S} {3,S} {4,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} +4 [N3d,N5dc] u0 {1,S} """, kinetics = None, ) entry( - index = 416, - label = "N3s_rad_H", + index = 265, + label = "N3s_sec_H", group = """ -1 *1 N3s u1 {2,S} +1 *1 N3s u0 {2,S} {3,S} {4,S} 2 *2 H u0 {1,S} +3 R!H u0 {1,S} +4 R!H u0 {1,S} """, kinetics = None, ) entry( - index = 417, - label = "NH2_rad_H", + index = 266, + label = "N3d_H", group = """ -1 *1 N3s u1 {2,S} {3,S} +1 *1 N3d u0 {2,S} {3,D} 2 *2 H u0 {1,S} -3 H u0 {1,S} +3 R!H u0 {1,D} """, kinetics = None, ) entry( - index = 418, - label = "N3s_rad_H_pri", + index = 267, + label = "N3d/H/NonDe", group = """ -1 *1 N3s u1 {2,S} {3,S} -2 *2 H u0 {1,S} -3 [C,N,O] u0 {1,S} +1 *1 N3d u0 {2,S} {3,D} +2 *2 H u0 {1,S} +3 [N3d,O2d,Cd] u0 {1,D} """, kinetics = None, ) entry( - index = 449, - label = "N3s_rad_H/H/NonDeN", + index = 268, + label = "N3d/H/NonDeC", group = """ -1 *1 N3s u1 {2,S} {3,S} +1 *1 N3d u0 {2,S} {3,D} 2 *2 H u0 {1,S} -3 N3s u0 {1,S} +3 Cd u0 {1,D} {4,S} {5,S} +4 R u0 {3,S} +5 R u0 {3,S} """, kinetics = None, ) entry( - index = 444, - label = "Xbirad_H", - group = "OR{CH2_triplet_H, CH2_singlet_H, NH_triplet_H, NH_singlet_H}", + index = 269, + label = "N3d/H/NonDeO", + group = +""" +1 *1 N3d u0 {2,S} {3,D} +2 *2 H u0 {1,S} +3 O2d u0 {1,D} +""", kinetics = None, ) entry( - index = 476, - label = "CH2_triplet_H", + index = 270, + label = "N3d/H/NonDeN", group = """ -1 *1 Cs u2 {2,S} {3,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} +1 *1 N3d u0 {2,S} {3,D} +2 *2 H u0 {1,S} +3 N3d u0 {1,D} """, kinetics = None, ) entry( - index = 477, - label = "CH2_singlet_H", + index = 271, + label = "N3d/H/OneDe", group = """ -1 *1 C u0 p1 {2,S} {3,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} +1 *1 N3d u0 {2,S} {3,D} +2 *2 H u0 {1,S} +3 Cdd u0 {1,D} {4,D} +4 R!H u0 {3,D} """, kinetics = None, ) entry( - index = 478, - label = "NH_triplet_H", + index = 272, + label = "N3d/H/CddO", group = """ -1 *1 N u2 p1 {2,S} -2 *2 H u0 {1,S} +1 *1 N3d u0 {2,S} {3,D} +2 *2 H u0 {1,S} +3 Cdd u0 {1,D} {4,D} +4 O2d u0 {3,D} """, kinetics = None, ) entry( - index = 479, - label = "NH_singlet_H", + index = 273, + label = "N5_H", group = """ -1 *1 N u0 p2 {2,S} -2 *2 H u0 {1,S} +1 *1 [N5sc,N5dc,N5ddc,N5tc,N5b] u0 p0 c+1 {2,S} +2 *2 H u0 {1,S} """, kinetics = None, ) entry( - index = 474, - label = "Xtrirad_H", - group = "OR{C_quartet_H, C_doublet_H}", + index = 274, + label = "N5dc_H", + group = +""" +1 *1 N5dc u0 p0 c+1 {2,S} +2 *2 H u0 {1,S} +""", kinetics = None, ) entry( - index = 480, - label = "C_quartet_H", + index = 275, + label = "N5dc/H/NonDeOO", group = """ -1 *1 C u3 p0 {2,S} -2 *2 H u0 p0 {1,S} +1 *1 N5dc u0 p0 c+1 {2,S} {3,S} {4,D} +2 *2 H u0 {1,S} +3 O2s u0 {1,S} +4 O2d u0 {1,D} """, kinetics = None, ) entry( - index = 481, - label = "C_doublet_H", + index = 276, + label = "HCl", group = """ -1 *1 C u1 p1 {2,S} -2 *2 H u0 p0 {1,S} +1 *1 Cl1s u0 {2,S} +2 *2 H u0 {1,S} """, kinetics = None, ) entry( - index = 475, + index = 277, label = "Y_1centerquadrad", group = "OR{C_quintet, C_triplet}", kinetics = None, ) entry( - index = 482, + index = 278, label = "C_quintet", group = """ @@ -3767,7 +3851,7 @@ ) entry( - index = 483, + index = 279, label = "C_triplet", group = """ @@ -3777,14 +3861,14 @@ ) entry( - index = 419, + index = 280, label = "Y_1centertrirad", group = "OR{N_atom_quartet, N_atom_doublet, CH_quartet, CH_doublet}", kinetics = None, ) entry( - index = 485, + index = 281, label = "N_atom_quartet", group = """ @@ -3794,7 +3878,7 @@ ) entry( - index = 486, + index = 282, label = "N_atom_doublet", group = """ @@ -3804,7 +3888,7 @@ ) entry( - index = 487, + index = 283, label = "CH_quartet", group = """ @@ -3815,7 +3899,7 @@ ) entry( - index = 487, + index = 284, label = "CH_doublet", group = """ @@ -3826,7 +3910,7 @@ ) entry( - index = 188, + index = 285, label = "Y_1centerbirad", group = """ @@ -3836,7 +3920,7 @@ ) entry( - index = 189, + index = 286, label = "O_atom_triplet", group = """ @@ -3844,9 +3928,9 @@ """, kinetics = None, ) - + entry( - index = 600, + index = 287, label = "S_atom_triplet", group = """ @@ -3856,7 +3940,7 @@ ) entry( - index = 190, + index = 288, label = "CH2_triplet", group = """ @@ -3868,7 +3952,7 @@ ) entry( - index = 422, + index = 289, label = "NH_triplet", group = """ @@ -3879,7 +3963,7 @@ ) entry( - index = 191, + index = 290, label = "Y_rad", group = """ @@ -3889,7 +3973,7 @@ ) entry( - index = 192, + index = 291, label = "H_rad", group = """ @@ -3899,7 +3983,7 @@ ) entry( - index = 193, + index = 292, label = "Y_2centeradjbirad", group = """ @@ -3910,7 +3994,7 @@ ) entry( - index = 194, + index = 293, label = "O2b", group = """ @@ -3921,7 +4005,7 @@ ) entry( - index = 580, + index = 294, label = "S2b", group = """ @@ -3932,7 +4016,7 @@ ) entry( - index = 195, + index = 295, label = "C2b", group = """ @@ -3940,11 +4024,10 @@ 2 Ct u1 {1,T} """, kinetics = None, - nodalDistance=15.0, ) entry( - index = 196, + index = 296, label = "Ct_rad", group = """ @@ -3955,7 +4038,7 @@ ) entry( - index = 423, + index = 297, label = "Ct_rad/Ct", group = """ @@ -3966,18 +4049,18 @@ ) entry( - index = 424, + index = 298, label = "Ct_rad/N", group = """ -1 *3 Ct u1 {2,T} +1 *3 Ct u1 {2,T} 2 [N3t,N5tc] u0 {1,T} """, kinetics = None, ) entry( - index = 197, + index = 299, label = "O_rad", group = """ @@ -3988,7 +4071,7 @@ ) entry( - index = 198, + index = 300, label = "O_pri_rad", group = """ @@ -3999,7 +4082,7 @@ ) entry( - index = 199, + index = 301, label = "O_sec_rad", group = """ @@ -4010,7 +4093,7 @@ ) entry( - index = 200, + index = 302, label = "O_rad/NonDeC", group = """ @@ -4021,7 +4104,7 @@ ) entry( - index = 201, + index = 303, label = "O_rad/Cs\H2\Cs|H|Cs2", group = """ @@ -4044,7 +4127,7 @@ ) entry( - index = 202, + index = 304, label = "O_rad/NonDeO", group = """ @@ -4055,7 +4138,7 @@ ) entry( - index = 203, + index = 305, label = "OOC", group = """ @@ -4067,7 +4150,7 @@ ) entry( - index = 425, + index = 306, label = "O_rad/NonDeN", group = """ @@ -4078,7 +4161,7 @@ ) entry( - index = 204, + index = 307, label = "O_rad/OneDe", group = """ @@ -4089,7 +4172,7 @@ ) entry( - index = 491, + index = 308, label = "O_rad/OneDeC", group = """ @@ -4100,7 +4183,7 @@ ) entry( - index = 205, + index = 309, label = "O_rad/Cd", group = """ @@ -4112,7 +4195,7 @@ ) entry( - index = 206, + index = 310, label = "O_rad/Cd\H_Cd\H2", group = """ @@ -4127,7 +4210,7 @@ ) entry( - index = 207, + index = 311, label = "O_rad/Cd\H_Cd\H\Cs", group = """ @@ -4142,7 +4225,7 @@ ) entry( - index = 208, + index = 312, label = "O_rad/Cd\H_Cd\Cs2", group = """ @@ -4157,7 +4240,7 @@ ) entry( - index = 209, + index = 313, label = "O_rad/Cd\Cs_Cd\H2", group = """ @@ -4172,7 +4255,7 @@ ) entry( - index = 210, + index = 314, label = "O_rad/Cd\Cs_Cd\H\Cs", group = """ @@ -4187,7 +4270,7 @@ ) entry( - index = 211, + index = 315, label = "O_rad/Cd\Cs_Cd\Cs2", group = """ @@ -4202,7 +4285,7 @@ ) entry( - index = 426, + index = 316, label = "O_rad/OneDeN", group = """ @@ -4213,7 +4296,7 @@ ) entry( - index = 403, + index = 317, label = "InChI=1S/NO3/c2-1(3)4", group = """ @@ -4226,7 +4309,7 @@ ) entry( - index = 212, + index = 318, label = "S_rad", group = """ @@ -4236,7 +4319,7 @@ ) entry( - index = 213, + index = 319, label = "S_pri_rad", group = """ @@ -4247,7 +4330,7 @@ ) entry( - index = 214, + index = 320, label = "S_rad/single", group = """ @@ -4258,7 +4341,7 @@ ) entry( - index = 215, + index = 321, label = "S_rad/NonDeC", group = """ @@ -4269,7 +4352,7 @@ ) entry( - index = 216, + index = 322, label = "S_rad/NonDeS", group = """ @@ -4280,7 +4363,7 @@ ) entry( - index = 550, + index = 323, label = "S_rad/NonDeN", group = """ @@ -4291,7 +4374,7 @@ ) entry( - index = 551, + index = 324, label = "S_rad/NonDeO", group = """ @@ -4302,7 +4385,7 @@ ) entry( - index = 217, + index = 325, label = "S_rad/OneDe", group = """ @@ -4313,7 +4396,7 @@ ) entry( - index = 218, + index = 326, label = "S_rad/Ct", group = """ @@ -4324,7 +4407,7 @@ ) entry( - index = 219, + index = 327, label = "S_rad/Cb", group = """ @@ -4335,7 +4418,7 @@ ) entry( - index = 220, + index = 328, label = "S_rad/CO", group = """ @@ -4346,7 +4429,7 @@ ) entry( - index = 221, + index = 329, label = "S_rad/Cd", group = """ @@ -4358,7 +4441,7 @@ ) entry( - index = 222, + index = 330, label = "S_rad/CS", group = """ @@ -4370,251 +4453,251 @@ ) entry( - index = 552, + index = 331, label = "S_rad/double", group = """ 1 *3 S u1 p[0,1] {2,D} -2 R!H u0 {1,D} +2 R!H u0 {1,D} """, kinetics = None, ) entry( - index = 553, + index = 332, label = "S_rad/double_val4", group = """ 1 *3 S u1 p1 {2,D} -2 R!H u0 {1,D} +2 R!H u0 {1,D} """, kinetics = None, ) entry( - index = 554, + index = 333, label = "S_rad/double_val4C", group = """ 1 *3 S u1 p1 {2,D} -2 C u0 {1,D} +2 C u0 {1,D} """, kinetics = None, ) entry( - index = 555, + index = 334, label = "S_rad/double_val4N", group = """ 1 *3 S u1 p1 {2,D} -2 N u0 {1,D} +2 N u0 {1,D} """, kinetics = None, ) entry( - index = 556, + index = 335, label = "S_rad/double_val4S", group = """ 1 *3 S u1 p1 {2,D} -2 S u0 {1,D} +2 S u0 {1,D} """, kinetics = None, ) entry( - index = 557, + index = 336, label = "S_rad/double_val4O", group = """ 1 *3 S u1 p1 {2,D} -2 O u0 {1,D} +2 O u0 {1,D} """, kinetics = None, ) entry( - index = 558, + index = 337, label = "S_rad/double_val6", group = """ 1 *3 [S6d,S6dc] u1 p0 {2,D} -2 R!H u0 {1,D} +2 R!H u0 {1,D} """, kinetics = None, ) entry( - index = 559, + index = 338, label = "S_rad/double_val6C", group = """ 1 *3 [S6d,S6dc] u1 p0 {2,D} -2 C u0 {1,D} +2 C u0 {1,D} """, kinetics = None, ) entry( - index = 560, + index = 339, label = "S_rad/double_val6N", group = """ 1 *3 [S6d,S6dc] u1 p0 {2,D} -2 N u0 {1,D} +2 N u0 {1,D} """, kinetics = None, ) entry( - index = 561, + index = 340, label = "S_rad/double_val6S", group = """ 1 *3 [S6d,S6dc] u1 p0 {2,D} -2 S u0 {1,D} +2 S u0 {1,D} """, kinetics = None, ) entry( - index = 562, + index = 341, label = "S_rad/double_val6O", group = """ 1 *3 [S6d,S6dc] u1 p0 {2,D} -2 O u0 {1,D} +2 O u0 {1,D} """, kinetics = None, ) entry( - index = 563, + index = 342, label = "S_rad/twoDoubles", group = """ 1 *3 [S6dd,S6dc] u1 p0 {2,D} {3,D} -2 R!H u0 {1,D} -3 R!H u0 {1,D} +2 R!H u0 {1,D} +3 R!H u0 {1,D} """, kinetics = None, ) entry( - index = 564, + index = 343, label = "S_rad/twoDoublesOO", group = """ 1 *3 [S6dd,S6dc] u1 p0 {2,D} {3,D} -2 O u0 {1,D} -3 O u0 {1,D} +2 O u0 {1,D} +3 O u0 {1,D} """, kinetics = None, ) entry( - index = 565, + index = 344, label = "S_rad/triple", group = """ 1 *3 S u1 p[0,1] {2,T} -2 R!H u0 {1,T} +2 R!H u0 {1,T} """, kinetics = None, ) entry( - index = 566, + index = 345, label = "S_rad/triple_val4", group = """ 1 *3 S u1 p1 {2,T} -2 R!H u0 {1,T} +2 R!H u0 {1,T} """, kinetics = None, ) entry( - index = 567, + index = 346, label = "S_rad/triple_val4C", group = """ 1 *3 S u1 p1 {2,T} -2 C u0 {1,T} +2 C u0 {1,T} """, kinetics = None, ) entry( - index = 568, + index = 347, label = "S_rad/triple_val4N", group = """ 1 *3 S u1 p1 {2,T} -2 N u0 {1,T} +2 N u0 {1,T} """, kinetics = None, ) entry( - index = 569, + index = 348, label = "S_rad/triple_val4S", group = """ -1 *3 S u1 p1 {2,T} +1 *3 S u1 p1 {2,T} 2 S u0 p[0,1] {1,T} """, kinetics = None, ) entry( - index = 570, + index = 349, label = "S_rad/triple_val6", group = """ 1 *3 S u1 p0 {2,T} -2 R!H u0 {1,T} +2 R!H u0 {1,T} """, kinetics = None, ) entry( - index = 571, + index = 350, label = "S_rad/triple_val6C", group = """ 1 *3 S u1 p0 {2,T} -2 C u0 {1,T} +2 C u0 {1,T} """, kinetics = None, ) entry( - index = 572, + index = 351, label = "S_rad/triple_val6N", group = """ 1 *3 S u1 p0 {2,T} -2 N u0 {1,T} +2 N u0 {1,T} """, kinetics = None, ) entry( - index = 573, + index = 352, label = "S_rad/triple_val6S", group = """ -1 *3 S u1 p0 {2,T} +1 *3 S u1 p0 {2,T} 2 S u0 p[0,1] {1,T} """, kinetics = None, ) entry( - index = 223, + index = 353, label = "Cd_rad", group = """ @@ -4626,7 +4709,7 @@ ) entry( - index = 224, + index = 354, label = "Cd_pri_rad", group = """ @@ -4639,7 +4722,7 @@ ) entry( - index = 225, + index = 355, label = "Cd_Cd\H2_pri_rad", group = """ @@ -4653,7 +4736,7 @@ ) entry( - index = 226, + index = 356, label = "Cd_Cd\H\Cs_pri_rad", group = """ @@ -4667,7 +4750,7 @@ ) entry( - index = 227, + index = 357, label = "Cd_Cd\H\Cs|H2|Cs_pri_rad", group = """ @@ -4684,7 +4767,7 @@ ) entry( - index = 228, + index = 358, label = "Cd_Cd\Cs2_pri_rad", group = """ @@ -4698,7 +4781,7 @@ ) entry( - index = 229, + index = 359, label = "Cd_sec_rad", group = """ @@ -4711,7 +4794,7 @@ ) entry( - index = 230, + index = 360, label = "Cd_rad/NonDeC", group = """ @@ -4724,7 +4807,7 @@ ) entry( - index = 231, + index = 361, label = "Cd_Cd\H2_rad/Cs", group = """ @@ -4738,7 +4821,7 @@ ) entry( - index = 232, + index = 362, label = "Cd_Cd\H\Cs_rad/Cs", group = """ @@ -4755,7 +4838,7 @@ ) entry( - index = 233, + index = 363, label = "Cd_rad/NonDeO", group = """ @@ -4768,7 +4851,7 @@ ) entry( - index = 234, + index = 364, label = "Cd_rad/NonDeS", group = """ @@ -4781,7 +4864,7 @@ ) entry( - index = 427, + index = 365, label = "Cd_rad/NonDeN", group = """ @@ -4794,7 +4877,7 @@ ) entry( - index = 235, + index = 366, label = "Cd_rad/OneDe", group = """ @@ -4807,7 +4890,7 @@ ) entry( - index = 236, + index = 367, label = "Cd_rad/Ct", group = """ @@ -4820,7 +4903,7 @@ ) entry( - index = 237, + index = 368, label = "Cd_rad/Cb", group = """ @@ -4833,7 +4916,7 @@ ) entry( - index = 238, + index = 369, label = "Cd_rad/CO", group = """ @@ -4846,7 +4929,7 @@ ) entry( - index = 239, + index = 370, label = "Cd_rad/Cd", group = """ @@ -4860,7 +4943,7 @@ ) entry( - index = 240, + index = 371, label = "Cd_rad/CS", group = """ @@ -4874,7 +4957,7 @@ ) entry( - index = 240, + index = 372, label = "Cd_allenic_rad", group = """ @@ -4886,7 +4969,7 @@ ) entry( - index = 240, + index = 373, label = "Cd_Cdd_rad/H", group = """ @@ -4898,7 +4981,7 @@ ) entry( - index = 241, + index = 374, label = "Cb_rad", group = """ @@ -4910,7 +4993,7 @@ ) entry( - index = 242, + index = 375, label = "CO_rad", group = """ @@ -4922,7 +5005,7 @@ ) entry( - index = 243, + index = 376, label = "CO_pri_rad", group = """ @@ -4934,7 +5017,7 @@ ) entry( - index = 244, + index = 377, label = "CO_sec_rad", group = """ @@ -4946,7 +5029,7 @@ ) entry( - index = 245, + index = 378, label = "CO_rad/NonDe", group = """ @@ -4958,7 +5041,7 @@ ) entry( - index = 246, + index = 379, label = "CO_rad/Cs", group = """ @@ -4970,7 +5053,7 @@ ) entry( - index = 246, + index = 380, label = "CO_rad/OneDe", group = """ @@ -4982,7 +5065,7 @@ ) entry( - index = 247, + index = 381, label = "CS_rad", group = """ @@ -4994,7 +5077,7 @@ ) entry( - index = 248, + index = 382, label = "CS_pri_rad", group = """ @@ -5006,7 +5089,7 @@ ) entry( - index = 249, + index = 383, label = "CS_sec_rad", group = """ @@ -5018,7 +5101,7 @@ ) entry( - index = 250, + index = 384, label = "CS_rad/NonDe", group = """ @@ -5030,7 +5113,7 @@ ) entry( - index = 251, + index = 385, label = "CS_rad/Cs", group = """ @@ -5042,7 +5125,7 @@ ) entry( - index = 252, + index = 386, label = "CS_rad/O", group = """ @@ -5054,7 +5137,7 @@ ) entry( - index = 253, + index = 387, label = "CS_rad/S", group = """ @@ -5066,7 +5149,7 @@ ) entry( - index = 254, + index = 388, label = "CS_rad/OneDe", group = """ @@ -5078,7 +5161,7 @@ ) entry( - index = 255, + index = 389, label = "CS_rad/Ct", group = """ @@ -5090,7 +5173,7 @@ ) entry( - index = 256, + index = 390, label = "CS_rad/Cb", group = """ @@ -5102,7 +5185,7 @@ ) entry( - index = 257, + index = 391, label = "CS_rad/CO", group = """ @@ -5114,7 +5197,7 @@ ) entry( - index = 258, + index = 392, label = "CS_rad/Cd", group = """ @@ -5127,7 +5210,7 @@ ) entry( - index = 259, + index = 393, label = "CS_rad/CS", group = """ @@ -5140,7 +5223,7 @@ ) entry( - index = 260, + index = 394, label = "Cs_rad", group = """ @@ -5153,7 +5236,7 @@ ) entry( - index = 261, + index = 395, label = "C_methyl", group = """ @@ -5166,7 +5249,7 @@ ) entry( - index = 262, + index = 396, label = "C_pri_rad", group = """ @@ -5179,7 +5262,7 @@ ) entry( - index = 263, + index = 397, label = "C_rad/H2/Cs", group = """ @@ -5192,7 +5275,7 @@ ) entry( - index = 264, + index = 398, label = "C_rad/H2/Cs\H3", group = """ @@ -5208,7 +5291,7 @@ ) entry( - index = 265, + index = 399, label = "C_rad/H2/Cs\Cs2\O", group = """ @@ -5224,7 +5307,7 @@ ) entry( - index = 266, + index = 400, label = "C_rad/H2/Cs\H\Cs\Cs|O", group = """ @@ -5241,7 +5324,7 @@ ) entry( - index = 267, + index = 401, label = "C_rad/H2/Cs\H\Cs|Cs\O", group = """ @@ -5258,7 +5341,7 @@ ) entry( - index = 268, + index = 402, label = "C_rad/H2/Cs\H2\Cs|Cs|O", group = """ @@ -5276,7 +5359,7 @@ ) entry( - index = 269, + index = 403, label = "C_rad/H2/Cs\H2\Cs|Cs#O", group = """ @@ -5294,7 +5377,7 @@ ) entry( - index = 270, + index = 404, label = "C_rad/H2/Ct", group = """ @@ -5307,7 +5390,7 @@ ) entry( - index = 271, + index = 405, label = "C_rad/H2/Cb", group = """ @@ -5320,7 +5403,7 @@ ) entry( - index = 272, + index = 406, label = "C_rad/H2/CO", group = """ @@ -5333,7 +5416,7 @@ ) entry( - index = 1272, + index = 407, label = "C_rad/H2/CS", group = """ @@ -5346,7 +5429,7 @@ ) entry( - index = 273, + index = 408, label = "C_rad/H2/O", group = """ @@ -5359,7 +5442,7 @@ ) entry( - index = 274, + index = 409, label = "C_rad/H2/S", group = """ @@ -5372,7 +5455,7 @@ ) entry( - index = 275, + index = 410, label = "C_rad/H2/Cd", group = """ @@ -5386,7 +5469,7 @@ ) entry( - index = 276, + index = 411, label = "C_rad/H2/Cd\H_Cd\H2", group = """ @@ -5401,7 +5484,7 @@ ) entry( - index = 277, + index = 412, label = "C_rad/H2/Cd\Cs_Cd\H2", group = """ @@ -5421,7 +5504,7 @@ ) entry( - index = 428, + index = 413, label = "C_rad/H2/N", group = """ @@ -5434,7 +5517,7 @@ ) entry( - index = 279, + index = 414, label = "C_sec_rad", group = """ @@ -5447,7 +5530,7 @@ ) entry( - index = 280, + index = 415, label = "C_rad/H/NonDeC", group = """ @@ -5460,7 +5543,7 @@ ) entry( - index = 281, + index = 416, label = "C_rad/H/NonDeC_5ring_fused6_1", group = """ @@ -5477,7 +5560,7 @@ ) entry( - index = 282, + index = 417, label = "C_rad/H/NonDeC_5ring_fused6_2", group = """ @@ -5494,7 +5577,7 @@ ) entry( - index = 283, + index = 418, label = "C_rad/H/Cs\H3/Cs\H3", group = """ @@ -5513,7 +5596,7 @@ ) entry( - index = 284, + index = 419, label = "C_rad/H/NonDeC_5ring_alpha6ring", group = """ @@ -5532,7 +5615,7 @@ ) entry( - index = 285, + index = 420, label = "C_rad/H/NonDeC_5ring_beta6ring", group = """ @@ -5551,7 +5634,7 @@ ) entry( - index = 288, + index = 421, label = "C_rad/H/Cs\H2\CO/Cs", group = """ @@ -5567,7 +5650,7 @@ ) entry( - index = 286, + index = 422, label = "C_rad/H/Cs\H2\Cs/Cs\H2\O", group = """ @@ -5590,30 +5673,30 @@ ) entry( - index = 287, + index = 423, label = "C_rad/H/Cs\H\Cs\O/Cs", group = """ -1 Cs u0 {3,S} {6,S} {7,S} {8,S} -2 Cs u0 {4,S} {9,S} {10,S} {11,S} -3 *3 C u1 {1,S} {4,S} {12,S} -4 Cs u0 {2,S} {3,S} {5,S} {13,S} +1 Cs u0 {3,S} {6,S} {7,S} {8,S} +2 Cs u0 {4,S} {9,S} {10,S} {11,S} +3 *3 C u1 {1,S} {4,S} {12,S} +4 Cs u0 {2,S} {3,S} {5,S} {13,S} 5 [O2s,S2s] u0 {4,S} {14,S} -6 H u0 {1,S} -7 H u0 {1,S} -8 H u0 {1,S} -9 H u0 {2,S} -10 H u0 {2,S} -11 H u0 {2,S} -12 H u0 {3,S} -13 H u0 {4,S} -14 H u0 {5,S} +6 H u0 {1,S} +7 H u0 {1,S} +8 H u0 {1,S} +9 H u0 {2,S} +10 H u0 {2,S} +11 H u0 {2,S} +12 H u0 {3,S} +13 H u0 {4,S} +14 H u0 {5,S} """, kinetics = None, ) entry( - index = 288, + index = 424, label = "C_rad/H/Cs\H2\Cs|O/Cs", group = """ @@ -5636,7 +5719,7 @@ ) entry( - index = 289, + index = 425, label = "C_rad/H/NonDeO", group = """ @@ -5649,76 +5732,76 @@ ) entry( - index = 290, + index = 426, label = "C_rad/H/CsO", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 Cs u0 {1,S} -4 O u0 {1,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cs u0 {1,S} +4 O u0 {1,S} """, kinetics = None, ) entry( - index = 291, + index = 427, label = "C_rad/H/Cs\H2\Cs/O", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 O u0 {1,S} -5 H u0 {3,S} -6 H u0 {3,S} -7 Cs u0 {3,S} +1 *3 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cs u0 {1,S} {5,S} {6,S} {7,S} +4 O u0 {1,S} +5 H u0 {3,S} +6 H u0 {3,S} +7 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 292, + index = 428, label = "C_rad/H/Cs\H2\Cs|H2|Cs/O", group = """ -1 C u0 {2,S} {6,S} {7,S} {8,S} -2 Cs u0 {1,S} {3,S} {9,S} {10,S} -3 Cs u0 {2,S} {4,S} {11,S} {12,S} -4 *3 C u1 {3,S} {5,S} {13,S} -5 O u0 {4,S} {14,S} -6 H u0 {1,S} -7 H u0 {1,S} -8 H u0 {1,S} -9 H u0 {2,S} -10 H u0 {2,S} -11 H u0 {3,S} -12 H u0 {3,S} -13 H u0 {4,S} -14 H u0 {5,S} +1 C u0 {2,S} {6,S} {7,S} {8,S} +2 Cs u0 {1,S} {3,S} {9,S} {10,S} +3 Cs u0 {2,S} {4,S} {11,S} {12,S} +4 *3 C u1 {3,S} {5,S} {13,S} +5 O u0 {4,S} {14,S} +6 H u0 {1,S} +7 H u0 {1,S} +8 H u0 {1,S} +9 H u0 {2,S} +10 H u0 {2,S} +11 H u0 {3,S} +12 H u0 {3,S} +13 H u0 {4,S} +14 H u0 {5,S} """, kinetics = None, ) entry( - index = 293, + index = 429, label = "C_rad/H/Cs\H\Cs2/O", group = """ -1 C u0 {2,S} -2 Cs u0 {1,S} {3,S} {5,S} {6,S} -3 *3 C u1 {2,S} {4,S} {7,S} -4 O u0 {3,S} {8,S} -5 C u0 {2,S} -6 H u0 {2,S} -7 H u0 {3,S} -8 H u0 {4,S} +1 C u0 {2,S} +2 Cs u0 {1,S} {3,S} {5,S} {6,S} +3 *3 C u1 {2,S} {4,S} {7,S} +4 O u0 {3,S} {8,S} +5 C u0 {2,S} +6 H u0 {2,S} +7 H u0 {3,S} +8 H u0 {4,S} """, kinetics = None, ) entry( - index = 294, + index = 430, label = "C_rad/H/O2", group = """ @@ -5731,7 +5814,7 @@ ) entry( - index = 295, + index = 431, label = "C_rad/H/NonDeS", group = """ @@ -5744,7 +5827,7 @@ ) entry( - index = 296, + index = 432, label = "C_rad/H/CsS", group = """ @@ -5757,7 +5840,7 @@ ) entry( - index = 297, + index = 433, label = "C_rad/H/S2", group = """ @@ -5770,7 +5853,7 @@ ) entry( - index = 429, + index = 434, label = "C_rad/H/NonDeCN", group = """ @@ -5783,7 +5866,7 @@ ) entry( - index = 431, + index = 435, label = "C_rad/H/NonDeON", group = """ @@ -5796,7 +5879,7 @@ ) entry( - index = 432, + index = 436, label = "C_rad/H/NonDeNN", group = """ @@ -5809,7 +5892,7 @@ ) entry( - index = 298, + index = 437, label = "C_rad/H/OneDe", group = """ @@ -5822,7 +5905,7 @@ ) entry( - index = 299, + index = 438, label = "C_rad/H/OneDeC", group = """ @@ -5835,7 +5918,7 @@ ) entry( - index = 300, + index = 439, label = "C_rad/H/CtCs", group = """ @@ -5848,7 +5931,7 @@ ) entry( - index = 301, + index = 440, label = "C_rad/H/CbCs", group = """ @@ -5861,7 +5944,7 @@ ) entry( - index = 302, + index = 441, label = "C_rad/H/CO/Cs", group = """ @@ -5874,7 +5957,7 @@ ) entry( - index = 303, + index = 442, label = "C_rad/H/CO\H/Cs\H3", group = """ @@ -5892,7 +5975,7 @@ ) entry( - index = 304, + index = 443, label = "C_rad/H/CdCs", group = """ @@ -5906,7 +5989,7 @@ ) entry( - index = 305, + index = 444, label = "C_rad/H/CSCs", group = """ @@ -5919,7 +6002,7 @@ ) entry( - index = 306, + index = 445, label = "C_rad/H/OneDeO", group = """ @@ -5932,7 +6015,7 @@ ) entry( - index = 307, + index = 446, label = "C_rad/H/OneDeS", group = """ @@ -5945,7 +6028,7 @@ ) entry( - index = 308, + index = 447, label = "C_rad/H/CtS", group = """ @@ -5958,7 +6041,7 @@ ) entry( - index = 309, + index = 448, label = "C_rad/H/CbS", group = """ @@ -5971,7 +6054,7 @@ ) entry( - index = 310, + index = 449, label = "C_rad/H/CdS", group = """ @@ -5985,7 +6068,7 @@ ) entry( - index = 311, + index = 450, label = "C_rad/H/CSS", group = """ @@ -5999,7 +6082,7 @@ ) entry( - index = 433, + index = 451, label = "C_rad/H/OneDeN", group = """ @@ -6012,7 +6095,7 @@ ) entry( - index = 312, + index = 452, label = "C_rad/H/TwoDe", group = """ @@ -6025,7 +6108,7 @@ ) entry( - index = 313, + index = 453, label = "C_rad/H/CtCt", group = """ @@ -6038,7 +6121,7 @@ ) entry( - index = 314, + index = 454, label = "C_rad/H/CtCb", group = """ @@ -6051,7 +6134,7 @@ ) entry( - index = 315, + index = 455, label = "C_rad/H/CtCO", group = """ @@ -6064,7 +6147,7 @@ ) entry( - index = 316, + index = 456, label = "C_rad/H/CbCb", group = """ @@ -6077,7 +6160,7 @@ ) entry( - index = 317, + index = 457, label = "C_rad/H/CbCO", group = """ @@ -6090,7 +6173,7 @@ ) entry( - index = 318, + index = 458, label = "C_rad/H/COCO", group = """ @@ -6103,7 +6186,7 @@ ) entry( - index = 319, + index = 459, label = "C_rad/H/CdCt", group = """ @@ -6117,7 +6200,7 @@ ) entry( - index = 320, + index = 460, label = "C_rad/H/CtCS", group = """ @@ -6131,7 +6214,7 @@ ) entry( - index = 321, + index = 461, label = "C_rad/H/CdCb", group = """ @@ -6145,7 +6228,7 @@ ) entry( - index = 322, + index = 462, label = "C_rad/H/CbCS", group = """ @@ -6159,7 +6242,7 @@ ) entry( - index = 323, + index = 463, label = "C_rad/H/CdCO", group = """ @@ -6173,7 +6256,7 @@ ) entry( - index = 324, + index = 464, label = "C_rad/H/COCS", group = """ @@ -6186,7 +6269,7 @@ ) entry( - index = 325, + index = 465, label = "C_rad/H/CdCd", group = """ @@ -6201,7 +6284,7 @@ ) entry( - index = 326, + index = 466, label = "C_rad/H/CdCS", group = """ @@ -6216,7 +6299,7 @@ ) entry( - index = 327, + index = 467, label = "C_rad/H/CSCS", group = """ @@ -6231,7 +6314,7 @@ ) entry( - index = 328, + index = 468, label = "C_ter_rad", group = """ @@ -6244,7 +6327,7 @@ ) entry( - index = 329, + index = 469, label = "C_rad/NonDe", group = """ @@ -6257,7 +6340,7 @@ ) entry( - index = 330, + index = 470, label = "C_rad/Cs3", group = """ @@ -6270,7 +6353,7 @@ ) entry( - index = 331, + index = 471, label = "C_rad/Cs2/Cs\O", group = """ @@ -6284,7 +6367,7 @@ ) entry( - index = 332, + index = 472, label = "C_rad/Cs3_5ring_fused6", group = """ @@ -6300,7 +6383,7 @@ ) entry( - index = 333, + index = 473, label = "C_rad/Cs3_5ring_adj5", group = """ @@ -6317,7 +6400,7 @@ ) entry( - index = 334, + index = 474, label = "C_rad/NDMustO", group = """ @@ -6330,7 +6413,7 @@ ) entry( - index = 335, + index = 475, label = "C_rad/Cs2O", group = """ @@ -6343,7 +6426,7 @@ ) entry( - index = 336, + index = 476, label = "C_rad/OOH/Cs/Cs", group = """ @@ -6357,7 +6440,7 @@ ) entry( - index = 337, + index = 477, label = "C_rad/O/Cs/Cs\Cs", group = """ @@ -6380,7 +6463,7 @@ ) entry( - index = 338, + index = 478, label = "C_rad/CsO2", group = """ @@ -6393,7 +6476,7 @@ ) entry( - index = 339, + index = 479, label = "C_rad/O3", group = """ @@ -6406,7 +6489,7 @@ ) entry( - index = 340, + index = 480, label = "C_rad/NDMustS", group = """ @@ -6419,7 +6502,7 @@ ) entry( - index = 341, + index = 481, label = "C_rad/Cs2S", group = """ @@ -6432,7 +6515,7 @@ ) entry( - index = 342, + index = 482, label = "C_rad/CsS2", group = """ @@ -6445,7 +6528,7 @@ ) entry( - index = 343, + index = 483, label = "C_rad/S3", group = """ @@ -6458,7 +6541,7 @@ ) entry( - index = 344, + index = 484, label = "C_rad/OneDe", group = """ @@ -6471,7 +6554,7 @@ ) entry( - index = 345, + index = 485, label = "C_rad/Cs2", group = """ @@ -6484,7 +6567,7 @@ ) entry( - index = 346, + index = 486, label = "C_rad/CtCs2", group = """ @@ -6497,7 +6580,7 @@ ) entry( - index = 347, + index = 487, label = "C_rad/CbCs2", group = """ @@ -6510,7 +6593,7 @@ ) entry( - index = 348, + index = 488, label = "C_rad/COCs2", group = """ @@ -6523,7 +6606,7 @@ ) entry( - index = 349, + index = 489, label = "C_rad/CdCs2", group = """ @@ -6537,7 +6620,7 @@ ) entry( - index = 350, + index = 490, label = "C_rad/CSCs2", group = """ @@ -6550,7 +6633,7 @@ ) entry( - index = 351, + index = 491, label = "C_rad/CsO", group = """ @@ -6563,7 +6646,7 @@ ) entry( - index = 352, + index = 492, label = "C_rad/CsS", group = """ @@ -6576,7 +6659,7 @@ ) entry( - index = 353, + index = 493, label = "C_rad/CtCsS", group = """ @@ -6589,7 +6672,7 @@ ) entry( - index = 354, + index = 494, label = "C_rad/CbCsS", group = """ @@ -6602,7 +6685,7 @@ ) entry( - index = 355, + index = 495, label = "C_rad/CdCsS", group = """ @@ -6616,7 +6699,7 @@ ) entry( - index = 356, + index = 496, label = "C_rad/CSCsS", group = """ @@ -6629,7 +6712,7 @@ ) entry( - index = 357, + index = 497, label = "C_rad/O2", group = """ @@ -6642,7 +6725,7 @@ ) entry( - index = 358, + index = 498, label = "C_rad/OS", group = """ @@ -6655,7 +6738,7 @@ ) entry( - index = 359, + index = 499, label = "C_rad/S2", group = """ @@ -6668,7 +6751,7 @@ ) entry( - index = 360, + index = 500, label = "C_rad/TwoDe", group = """ @@ -6681,7 +6764,7 @@ ) entry( - index = 361, + index = 501, label = "C_rad/Cs", group = """ @@ -6694,7 +6777,7 @@ ) entry( - index = 362, + index = 502, label = "C_rad/CtCtCs", group = """ @@ -6707,7 +6790,7 @@ ) entry( - index = 363, + index = 503, label = "C_rad/CtCbCs", group = """ @@ -6720,7 +6803,7 @@ ) entry( - index = 364, + index = 504, label = "C_rad/CtCOCs", group = """ @@ -6733,7 +6816,7 @@ ) entry( - index = 365, + index = 505, label = "C_rad/CbCbCs", group = """ @@ -6746,7 +6829,7 @@ ) entry( - index = 366, + index = 506, label = "C_rad/CbCOCs", group = """ @@ -6759,7 +6842,7 @@ ) entry( - index = 367, + index = 507, label = "C_rad/COCOCs", group = """ @@ -6772,7 +6855,7 @@ ) entry( - index = 368, + index = 508, label = "C_rad/CdCtCs", group = """ @@ -6786,7 +6869,7 @@ ) entry( - index = 369, + index = 509, label = "C_rad/CtCSCs", group = """ @@ -6799,7 +6882,7 @@ ) entry( - index = 370, + index = 510, label = "C_rad/CdCbCs", group = """ @@ -6813,7 +6896,7 @@ ) entry( - index = 371, + index = 511, label = "C_rad/CbCSCs", group = """ @@ -6826,7 +6909,7 @@ ) entry( - index = 372, + index = 512, label = "C_rad/CdCOCs", group = """ @@ -6840,7 +6923,7 @@ ) entry( - index = 373, + index = 513, label = "C_rad/COCSCs", group = """ @@ -6853,7 +6936,7 @@ ) entry( - index = 374, + index = 514, label = "C_rad/CdCdCs", group = """ @@ -6868,7 +6951,7 @@ ) entry( - index = 375, + index = 515, label = "C_rad/CdCSCs", group = """ @@ -6882,7 +6965,7 @@ ) entry( - index = 376, + index = 516, label = "C_rad/CSCSCs", group = """ @@ -6895,7 +6978,7 @@ ) entry( - index = 377, + index = 517, label = "C_rad/TDMustO", group = """ @@ -6908,7 +6991,7 @@ ) entry( - index = 378, + index = 518, label = "C_rad/TDMustS", group = """ @@ -6921,7 +7004,7 @@ ) entry( - index = 379, + index = 519, label = "C_rad/ThreeDe", group = """ @@ -6934,7 +7017,7 @@ ) entry( - index = 434, + index = 520, label = "N3_rad", group = """ @@ -6944,7 +7027,7 @@ ) entry( - index = 435, + index = 521, label = "N3s_rad", group = """ @@ -6956,7 +7039,7 @@ ) entry( - index = 436, + index = 522, label = "NH2_rad", group = """ @@ -6968,7 +7051,7 @@ ) entry( - index = 437, + index = 523, label = "N3s_rad_pri", group = """ @@ -6980,7 +7063,7 @@ ) entry( - index = 438, + index = 524, label = "N3s_rad_sec", group = """ @@ -6992,7 +7075,7 @@ ) entry( - index = 439, + index = 525, label = "N3d_rad", group = """ @@ -7003,7 +7086,7 @@ ) entry( - index = 462, + index = 526, label = "N3d_rad/OneDe", group = """ @@ -7014,7 +7097,7 @@ ) entry( - index = 463, + index = 527, label = "N3d_rad/OneDeC", group = """ @@ -7025,19 +7108,19 @@ ) entry( - index = 464, + index = 528, label = "N3d_rad/OneDeCdd_O", group = """ 1 *3 N3d u1 {2,D} 2 Cdd u0 {1,D} {3,D} -3 O2d u0 {2,D} +3 O2d u0 {2,D} """, kinetics = None, ) entry( - index = 440, + index = 529, label = "N5_rad", group = """ @@ -7047,7 +7130,7 @@ ) entry( - index = 441, + index = 530, label = "N5dc_rad", group = """ @@ -7057,7 +7140,7 @@ ) entry( - index = 442, + index = 531, label = "Cl_rad", group = """ @@ -7066,89 +7149,6 @@ kinetics = None, ) -entry( - index = 443, - label = "HCl", - group = -""" -1 *1 Cl1s u0 {2,S} -2 *2 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 444, - label = "2_methyl_CPD", - group = -""" -1 *1 Cs u0 {2,S} {7,S} {8,S} {9,S} -2 Cd u0 {1,S} {3,D} {6,S} -3 Cd u0 {2,D} {4,S} -4 Cd u0 {3,S} {5,D} -5 Cd u0 {4,D} {6,S} -6 C u0 {2,S} {5,S} -7 *2 H u0 {1,S} -8 H u0 {1,S} -9 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 445, - label = "3_methyl_CPD", - group = -""" -1 *1 Cs u0 {3,S} {7,S} {8,S} {9,S} -2 Cd u0 {3,D} {6,S} -3 Cd u0 {2,D} {4,S} {1,S} -4 Cd u0 {3,S} {5,D} -5 Cd u0 {4,D} {6,S} -6 C u0 {2,S} {5,S} -7 *2 H u0 {1,S} -8 H u0 {1,S} -9 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 446, - label = "C/H3/Cs\TwoDe", - group = -""" -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 *2 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {1,S} -6 [Cd,CO,Cb,Ct] u0 {2,S} -7 [Cd,CO,Cb,Ct] u0 {2,S} -8 H u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 447, - label = "1_methyl_CPD", - group = -""" -1 *1 Cs u0 {6,S} {7,S} {8,S} {9,S} -2 Cd u0 {3,D} {6,S} -3 Cd u0 {2,D} {4,S} -4 Cd u0 {3,S} {5,D} -5 Cd u0 {4,D} {6,S} -6 Cs u0 {2,S} {5,S} {1,S} {10,S} -7 *2 H u0 {1,S} -8 H u0 {1,S} -9 H u0 {1,S} -10 H u0 {6,S} -""", - kinetics = None, -) - tree( """ L1: X_H_or_Xrad_H_Xbirad_H_Xtrirad_H @@ -7426,7 +7426,7 @@ L3: N5_H L4: N5dc_H L5: N5dc/H/NonDeOO - L3: HCl + L3: HCl L1: Y_rad_birad_trirad_quadrad L2: Y_1centerquadrad L3: C_quintet @@ -7687,48 +7687,48 @@ ) forbidden( - label = "disprop1_base_case", + label = "disprop1_OS_rad", group = """ -1 *1 R u0 {2,S} {3,S} -2 [C,N] u1 {1,S} +1 *1 [C,N] u0 {2,S} {3,S} +2 [O,S] u1 {1,S} 3 *2 H u0 {1,S} """, shortDesc = u"""""", longDesc = u""" -Generally, we'd like to forbid `HR[R].` from reacting here (`.` marks a radical), since this is a disprop reaction. -However, the following specific cases must not be forbidden here: `HO2`, `HSS`, `HOS`, `HSO` -(since they form the ground state triplets O2, S2, and SO). -This group forbids `HR[C,N].`, where the radical site isn't O or S +This group forbids `H[C,N][O,S].`, where the radical site is O or S, but the non-rad site isn't """, ) forbidden( - label = "disprop1_OS_rad", - group = + label = "disprop1_base_case", + group = """ -1 *1 [C,N] u0 {2,S} {3,S} -2 [O,S] u1 {1,S} +1 *1 R u0 {2,S} {3,S} +2 [C,N] u1 {1,S} 3 *2 H u0 {1,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" -This group forbids `H[C,N][O,S].`, where the radical site is O or S, but the non-rad site isn't +Generally, we'd like to forbid `HR[R].` from reacting here (`.` marks a radical), since this is a disprop reaction. +However, the following specific cases must not be forbidden here: `HO2`, `HSS`, `HOS`, `HSO` +(since they form the ground state triplets O2, S2, and SO). +This group forbids `HR[C,N].`, where the radical site isn't O or S """, ) forbidden( label = "disprop1_hyperS_H", - group = + group = """ -1 *1 S u0 p[0,1] {2,S} {3,S} -2 [O,S] u1 {1,S} -3 *2 H u0 {1,S} +1 *1 S u0 p[0,1] {2,S} {3,S} +2 [O,S] u1 {1,S} +3 *2 H u0 {1,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" This group forbids `H[S p0,1][O,S].`, where hypervalance S is allowed at the H site """, @@ -7736,14 +7736,14 @@ forbidden( label = "disprop1_hyperS_rad", - group = + group = """ -1 *1 [O,S] u0 {2,S} {3,S} +1 *1 [O,S] u0 {2,S} {3,S} 2 S u1 p[0,1] {1,S} -3 *2 H u0 {1,S} +3 *2 H u0 {1,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" This group forbids `H[O,S][S p0,1].`, where hypervalance S is allowed at the rad site """, @@ -7762,6 +7762,7 @@ shortDesc = u"""""", longDesc = u""" + """, ) @@ -7778,6 +7779,7 @@ shortDesc = u"""""", longDesc = u""" + """, ) @@ -7796,6 +7798,7 @@ shortDesc = u"""""", longDesc = u""" + """, ) @@ -7814,6 +7817,7 @@ shortDesc = u"""""", longDesc = u""" + """, ) diff --git a/input/kinetics/families/H_Abstraction/rules.py b/input/kinetics/families/H_Abstraction/rules.py index b02888d14f..82432f4420 100644 --- a/input/kinetics/families/H_Abstraction/rules.py +++ b/input/kinetics/families/H_Abstraction/rules.py @@ -73,7 +73,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Dean, A. M. [118]""", longDesc = u""" @@ -92,7 +92,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Dean, A. M. [118]""", longDesc = u""" @@ -111,7 +111,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Dean, A. M. [118]""", longDesc = u""" @@ -130,7 +130,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Dean, A. M. [118]""", longDesc = u""" @@ -149,7 +149,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Dean, A. M. [118]""", longDesc = u""" @@ -168,12 +168,8 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Estimate [W.H. Green]""", - longDesc = -u""" - -""", ) entry( @@ -187,12 +183,8 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Estimate [W.H. Green]""", - longDesc = -u""" - -""", ) entry( @@ -206,7 +198,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels. Fixed by RWest (changed to per H)""", longDesc = u""" @@ -239,7 +231,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", longDesc = u""" @@ -271,7 +263,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels.""", longDesc = u""" @@ -299,7 +291,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", longDesc = u""" @@ -326,7 +318,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", longDesc = u""" @@ -354,7 +346,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels.""", longDesc = u""" @@ -385,7 +377,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Walker, R. W. Reactions of HO 2 radicals in combustion chemistry.""", longDesc = u""" @@ -415,7 +407,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", longDesc = u""" @@ -442,7 +434,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels.""", longDesc = u""" @@ -466,7 +458,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", longDesc = u""" @@ -493,7 +485,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", longDesc = u""" @@ -520,7 +512,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels.""", longDesc = u""" @@ -544,7 +536,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", longDesc = u""" @@ -571,7 +563,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", longDesc = u""" @@ -598,7 +590,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels.""", longDesc = u""" @@ -622,7 +614,7 @@ Tmin = (300, 'K'), Tmax = (800, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang et al. [89] literature review.""", longDesc = u""" @@ -652,7 +644,7 @@ Tmin = (200, 'K'), Tmax = (3000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Knyazev et al. [119] Transition state theory.""", longDesc = u""" @@ -672,7 +664,7 @@ Tmin = (300, 'K'), Tmax = (3500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Mebel et al. [120] Transition state theory.""", longDesc = u""" @@ -692,7 +684,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Weissman et al. [121] Transition state theory.""", longDesc = u""" @@ -712,7 +704,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Baulch et al. [94] literature review.""", longDesc = u""" @@ -746,7 +738,7 @@ Tmin = (300, 'K'), Tmax = (5000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Mebel et al. [122] Transition state theory.""", longDesc = u""" @@ -766,7 +758,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang et al. [89] literature review.""", longDesc = u""" @@ -796,7 +788,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang et al. [89] literature review.""", longDesc = u""" @@ -828,7 +820,7 @@ Tmin = (200, 'K'), Tmax = (2400, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Isaacson [123] Transition state theory.""", longDesc = u""" @@ -856,7 +848,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Jodkowski et al. [100] ab initio calculations.""", ) @@ -871,7 +863,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Baulch et al. [95] literature review.""", longDesc = u""" @@ -904,7 +896,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang et al. [89] literature review.""", longDesc = u""" @@ -934,7 +926,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang et al. [91] literature review.""", longDesc = u""" @@ -965,7 +957,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang et al. [89] literature review.""", longDesc = u""" @@ -998,7 +990,7 @@ Tmin = (560, 'K'), Tmax = (1410, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Heckmann et al. [124]""", longDesc = u""" @@ -1020,7 +1012,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang et al. [89] literature review.""", longDesc = u""" @@ -1050,7 +1042,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang et al. [89] literature review.""", longDesc = u""" @@ -1080,7 +1072,7 @@ Tmin = (223, 'K'), Tmax = (2400, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Melissas and Truhlar [125] Transition state theory.""", longDesc = u""" @@ -1100,7 +1092,7 @@ Tmin = (240, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Baulch et al. [95] literature review.""", longDesc = u""" @@ -1134,7 +1126,7 @@ Tmin = (298, 'K'), Tmax = (1510, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Cohen et al. [101] Transition state theory.""", longDesc = u""" @@ -1154,7 +1146,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Jodkowski et al. [100] ab initio calculations.""", longDesc = u""" @@ -1178,7 +1170,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang et al. [89] literature review.""", longDesc = u""" @@ -1208,7 +1200,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Baulch et al. [95] literature review.""", longDesc = u""" @@ -1247,7 +1239,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang et al. [89] literature review.""", longDesc = u""" @@ -1279,7 +1271,7 @@ Tmin = (565, 'K'), Tmax = (1000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Park et al. [126]""", longDesc = u""" @@ -1305,7 +1297,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang et al. [89] literature review.""", longDesc = u""" @@ -1335,7 +1327,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang et al. [89] literature review.""", longDesc = u""" @@ -1366,7 +1358,7 @@ Tmin = (250, 'K'), Tmax = (2000, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Baulch et al. [95] literature review.""", longDesc = u""" @@ -1400,7 +1392,7 @@ Tmin = (295, 'K'), Tmax = (600, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Taylor et al. [127] Transition state theory.""", longDesc = u""" @@ -1422,7 +1414,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Jodkowski et al. [100] ab initio calculations.""", longDesc = u""" @@ -1446,7 +1438,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Jodkowski et al. [100] ab initio calculations.""", longDesc = u""" @@ -1471,7 +1463,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [91] literature review.""", longDesc = u""" @@ -1506,7 +1498,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [91] literature review.""", longDesc = u""" @@ -1536,7 +1528,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [91] literature review.""", longDesc = u""" @@ -1569,7 +1561,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [91] literature review.""", longDesc = u""" @@ -1607,7 +1599,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [91] literature review.""", longDesc = u""" @@ -1640,7 +1632,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [91] literature review.""", longDesc = u""" @@ -1674,7 +1666,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [91] literature review.""", longDesc = u""" @@ -1706,7 +1698,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [91] literature review.""", longDesc = u""" @@ -1738,7 +1730,7 @@ Tmin = (295, 'K'), Tmax = (1220, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Cohen et al. [101] Transition state theory.""", longDesc = u""" @@ -1760,7 +1752,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [91] literature review.""", longDesc = u""" @@ -1795,7 +1787,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [92] literature review.""", longDesc = u""" @@ -1831,7 +1823,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [92] literature review.""", longDesc = u""" @@ -1867,7 +1859,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [92] literature review.""", longDesc = u""" @@ -1901,7 +1893,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [92] literature review.""", longDesc = u""" @@ -1935,7 +1927,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [92] literature review.""", longDesc = u""" @@ -1970,7 +1962,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [92] literature review.""", longDesc = u""" @@ -2006,7 +1998,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [92] literature review.""", longDesc = u""" @@ -2039,7 +2031,7 @@ Tmin = (298, 'K'), Tmax = (1150, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Cohen et al. [101] Transition state theory.""", longDesc = u""" @@ -2061,7 +2053,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [92] literature review.""", longDesc = u""" @@ -2101,7 +2093,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Hua, Ruscic, and Wang 2005, transition state theory.""", longDesc = u""" @@ -2143,7 +2135,7 @@ Tmin = (290, 'K'), Tmax = (1510, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Mahmud et al. [128] Transition state theory""", longDesc = u""" @@ -2163,7 +2155,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [89] literature review.""", longDesc = u""" @@ -2195,7 +2187,7 @@ Tmin = (650, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Baulch et al. [95] literature review.""", longDesc = u""" @@ -2227,7 +2219,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [93] literature review.""", longDesc = u""" @@ -2266,7 +2258,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [93] literature review.""", longDesc = u""" @@ -2300,7 +2292,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [93] literature review.""", longDesc = u""" @@ -2333,7 +2325,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [93] literature review.""", longDesc = u""" @@ -2367,7 +2359,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [93] literature review.""", longDesc = u""" @@ -2397,7 +2389,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [93] literature review.""", longDesc = u""" @@ -2433,7 +2425,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [89] literature review.""", longDesc = u""" @@ -2465,7 +2457,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [89] literature review.""", longDesc = u""" @@ -2495,7 +2487,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [89] literature review.""", longDesc = u""" @@ -2525,7 +2517,7 @@ Tmin = (1200, 'K'), Tmax = (1700, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Asaba et al. [129]. Data are estimated.""", longDesc = u""" @@ -2545,7 +2537,7 @@ Tmin = (500, 'K'), Tmax = (800, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Mebel et al. [122] RRK(M) extrapolation.""", longDesc = u""" @@ -2567,7 +2559,7 @@ Tmin = (298, 'K'), Tmax = (1000, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Nicovich et al. [130]""", longDesc = u""" @@ -2589,7 +2581,7 @@ Tmin = (650, 'K'), Tmax = (770, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Zhang et al. [131]""", longDesc = u""" @@ -2611,7 +2603,7 @@ Tmin = (400, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Baulch et al. [95] literature review.""", longDesc = u""" @@ -2645,7 +2637,7 @@ Tmin = (300, 'K'), Tmax = (2200, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Michael et al. [132] Transition state theory.""", longDesc = u""" @@ -2665,7 +2657,7 @@ Tmin = (250, 'K'), Tmax = (2200, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Baulch et al. [95] literature review.""", longDesc = u""" @@ -2698,7 +2690,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [89] literature review.""", longDesc = u""" @@ -2731,7 +2723,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Baulch et al. [94] literature review.""", longDesc = u""" @@ -2765,7 +2757,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [89] literature review.""", longDesc = u""" @@ -2797,7 +2789,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [91] literature review.""", longDesc = u""" @@ -2831,7 +2823,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [92] literature review.""", longDesc = u""" @@ -2867,7 +2859,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [89] literature review.""", longDesc = u""" @@ -2899,7 +2891,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [89] literature review.""", longDesc = u""" @@ -2929,7 +2921,7 @@ Tmin = (300, 'K'), Tmax = (3000, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Baulch et al. [95] literature review.""", longDesc = u""" @@ -2962,7 +2954,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [89] literature review.""", longDesc = u""" @@ -2994,7 +2986,7 @@ Tmin = (641, 'K'), Tmax = (1600, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Eiteneer et al. [133] literature review.""", longDesc = u""" @@ -3014,7 +3006,7 @@ Tmin = (600, 'K'), Tmax = (1100, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Baulch et al. [95] literature review.""", longDesc = u""" @@ -3049,7 +3041,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Warnatz [134] literature review""", longDesc = u""" @@ -3069,7 +3061,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Warnatz [134] literature review""", longDesc = u""" @@ -3089,7 +3081,7 @@ Tmin = (300, 'K'), Tmax = (1250, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Baulch et al. [95] literature review.""", longDesc = u""" @@ -3124,7 +3116,7 @@ Tmin = (790, 'K'), Tmax = (810, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Loser et al. [135] bond strength-bond length method.""", longDesc = u""" @@ -3144,7 +3136,7 @@ Tmin = (480, 'K'), Tmax = (520, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Scherzer et al. [136] bond energy-bond order method.""", longDesc = u""" @@ -3164,7 +3156,7 @@ Tmin = (295, 'K'), Tmax = (600, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Taylor et al. [127] Transition state theory.""", longDesc = u""" @@ -3190,7 +3182,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Warnatz [134] literature review""", longDesc = u""" @@ -3210,7 +3202,7 @@ Tmin = (900, 'K'), Tmax = (1200, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Baulch et al. [95] literature review.""", longDesc = u""" @@ -3244,7 +3236,7 @@ Tmin = (300, 'K'), Tmax = (1000, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Mayer et al. [137] Bond energy-bond order.""", longDesc = u""" @@ -3267,7 +3259,7 @@ Tmin = (298, 'K'), Tmax = (1000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Karach et al. [138] Transition state theory.""", longDesc = u""" @@ -3287,7 +3279,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Harding et al. [139] Transition state theory.""", longDesc = u""" @@ -3307,7 +3299,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Baulch et al. [95] literature review.""", longDesc = u""" @@ -3345,7 +3337,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Ma et al. [140] Transition state theory.""", longDesc = u""" @@ -3365,7 +3357,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [89] literature review.""", longDesc = u""" @@ -3395,7 +3387,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [89] literature review.""", longDesc = u""" @@ -3425,7 +3417,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [89] literature review.""", longDesc = u""" @@ -3455,7 +3447,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [89] literature review.""", longDesc = u""" @@ -3485,7 +3477,7 @@ Tmin = (200, 'K'), Tmax = (700, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Masgrau et al. [141] Transition state theory.""", longDesc = u""" @@ -3515,7 +3507,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Jodkowski et al. [100] ab initio calculations.""", longDesc = u""" @@ -3537,7 +3529,7 @@ Tmin = (300, 'K'), Tmax = (1000, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Warnatz [134] literature review""", longDesc = u""" @@ -3557,7 +3549,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [90] literature review.""", longDesc = u""" @@ -3594,7 +3586,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Jodkowski et al. [100] ab initio calculations.""", longDesc = u""" @@ -3616,7 +3608,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [90] literature review.""", longDesc = u""" @@ -3653,7 +3645,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [91] literature review.""", longDesc = u""" @@ -3691,7 +3683,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [92] literature review.""", longDesc = u""" @@ -3728,7 +3720,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [90] literature review.""", longDesc = u""" @@ -3761,7 +3753,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [90] literature review.""", longDesc = u""" @@ -3794,7 +3786,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Jodkowski et al. [100] ab initio calculations.""", longDesc = u""" @@ -3816,7 +3808,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Warnatz [134] literature review""", longDesc = u""" @@ -3836,7 +3828,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -3871,7 +3863,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -3906,7 +3898,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -3941,7 +3933,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -3976,7 +3968,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -4003,7 +3995,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -4030,7 +4022,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -4057,7 +4049,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -4084,7 +4076,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -4111,7 +4103,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""[8] Curran's estimation in reaction type 13, RO2 + HO2 --> RO2H + O2""", ) @@ -4126,7 +4118,7 @@ Tmin = (378, 'K'), Tmax = (433, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""ET Denisov, LN Denisova. Int J Chem Kinet 8:123-130, 1975 for BuCH2(CH-H)Me in benzene""", ) @@ -4141,7 +4133,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -4177,7 +4169,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -4204,7 +4196,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -4231,7 +4223,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -4258,7 +4250,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -4285,7 +4277,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -4312,7 +4304,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -4339,7 +4331,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -4370,7 +4362,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -4401,7 +4393,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -4428,7 +4420,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -4455,7 +4447,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -4486,7 +4478,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -4517,7 +4509,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -4544,7 +4536,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -4571,7 +4563,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -4602,7 +4594,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -4629,7 +4621,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -4656,7 +4648,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -4683,7 +4675,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -4710,7 +4702,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -4737,7 +4729,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -4764,7 +4756,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -4791,7 +4783,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""SSM due to lack of better value ref rate rule 525""", longDesc = u""" @@ -4814,7 +4806,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""SSM CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -4841,7 +4833,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""SSM due to lack of better value ref rate rule 527""", longDesc = u""" @@ -4864,7 +4856,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""SSM CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -4893,7 +4885,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""SSM due to lack of better value ref rate rule 529""", longDesc = u""" @@ -4919,7 +4911,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""SSM CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -4948,7 +4940,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""SSM due to lack of better value ref rate rule 531""", longDesc = u""" @@ -4971,7 +4963,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""SSM CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -5000,7 +4992,7 @@ Tmin = (294, 'K'), Tmax = (376, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Matsugi et al 10.1021/jp1012494""", longDesc = u""" @@ -5038,7 +5030,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MHS CBS-QB3 w/1dHR calculations""", longDesc = u""" @@ -5072,7 +5064,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MHS CBS-QB3 w/1dHR calculations, see node 534.""", longDesc = u""" @@ -5094,7 +5086,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MHS CBS-QB3 w/1dHR calculations""", longDesc = u""" @@ -5128,7 +5120,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MHS CBS-QB3 w/1dHR calculations, see node 536.""", longDesc = u""" @@ -5150,7 +5142,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations, w/1dHR corrections""", longDesc = u""" @@ -5194,7 +5186,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MHS CBS-QB3 w/1dHR calculations""", longDesc = u""" @@ -5228,7 +5220,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MHS CBS-QB3 w/o 1dHR calculations""", longDesc = u""" @@ -5255,7 +5247,7 @@ Tmin = (500, 'K'), Tmax = (1000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Tully et al. experimental data (changed to per H)""", ) @@ -5270,7 +5262,7 @@ Tmin = (600, 'K'), Tmax = (1000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Baulch et al. literature review (value for HO2 + toluene) (changed to per H)""", ) @@ -5285,7 +5277,7 @@ Tmin = (600, 'K'), Tmax = (1000, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Baulch et al. literature review (value for HO2 + ethylbenzene) (changed to per H)""", ) @@ -5300,7 +5292,7 @@ Tmin = (600, 'K'), Tmax = (1000, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Baulch et al. literature review (value for HO2 + ethylbenzene) (changed to per H)""", ) @@ -5315,7 +5307,7 @@ Tmin = (700, 'K'), Tmax = (1200, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Baulch et al. literature review (value for HO2 + toluene entered here) (changed to per H)""", ) @@ -5330,7 +5322,7 @@ Tmin = (700, 'K'), Tmax = (1200, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Baulch et al. literature review (value for HO2 + toluene entered here) (changed to per H)""", ) @@ -5345,7 +5337,7 @@ Tmin = (700, 'K'), Tmax = (1200, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Baulch et al. literature review (value for HO2 + toluene entered here) (changed to per H)""", ) @@ -5360,7 +5352,7 @@ Tmin = (500, 'K'), Tmax = (1000, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""[AJ]Assumed to be same as for ROOH_sec""", ) @@ -5375,7 +5367,7 @@ Tmin = (500, 'K'), Tmax = (1000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""[AJ]CBS-QB3 calculations with 1DHR corrections, reverse rates computed using DFT_QCI_thermo""", ) @@ -5390,7 +5382,7 @@ Tmin = (500, 'K'), Tmax = (1000, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""[AJ]Assumed to be same as for C_rad/H/NonDeC""", ) @@ -5405,7 +5397,7 @@ Tmin = (500, 'K'), Tmax = (1000, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""[AJ]Assumed to be same as for C_rad/H/NonDeC""", ) @@ -5420,7 +5412,7 @@ Tmin = (500, 'K'), Tmax = (1000, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""[AJ] Assumed to be same as for ROOH_sec""", ) @@ -5435,7 +5427,7 @@ Tmin = (500, 'K'), Tmax = (1000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""[AJ] CBS-QB3 calculations with 1DHR corrections""", ) @@ -5450,7 +5442,7 @@ Tmin = (500, 'K'), Tmax = (1000, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""[AJ] Assumed to be same as for ROOH_sec""", ) @@ -5465,7 +5457,7 @@ Tmin = (500, 'K'), Tmax = (1000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""[AJ] CBS-QB3 calculations with 1DHR corrections""", ) @@ -5480,7 +5472,7 @@ Tmin = (500, 'K'), Tmax = (1000, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""[AJ] Assumed to be same as for ROOH_sec""", ) @@ -5495,7 +5487,7 @@ Tmin = (500, 'K'), Tmax = (1000, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""[AJ] Assumed to be same as for C_rad/H2/CO""", ) @@ -5510,7 +5502,7 @@ Tmin = (500, 'K'), Tmax = (1000, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""[AJ] Assumed to be same as for ROOH_sec""", ) @@ -5525,7 +5517,7 @@ Tmin = (500, 'K'), Tmax = (1000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""[AJ] CBS-QB3 calculations with 1DHR corrections""", ) @@ -5540,7 +5532,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CAC CBS-QB3 calc, 1dhr""", ) @@ -5555,7 +5547,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CAC CBS-QB3 calc, 1dhr""", ) @@ -5570,7 +5562,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CAC CBS-QB3 1dhr""", ) @@ -5585,7 +5577,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CAC CBS-QB3 1dhr""", ) @@ -5600,7 +5592,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""CAC CBS-QB3, HO approx""", ) @@ -5615,7 +5607,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Jodkowski et al. [100] ab initio calculations. added by Greg Magoon 08/25/09""", longDesc = u""" @@ -5640,7 +5632,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -5671,7 +5663,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs""", ) @@ -5686,7 +5678,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs""", ) @@ -5701,7 +5693,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CAC calculation CBS-QB3 1dhr, F12a energy""", ) @@ -5716,7 +5708,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CAC calculation CBS-QB3 1dhr, F12a energy""", ) @@ -5731,7 +5723,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CAC calculation CBS-QB3 1dhr, F12a energy""", ) @@ -5746,7 +5738,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CAC calculation CBS-QB3 1dhr, F12a energy""", ) @@ -5761,7 +5753,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CAC calculation CBS-QB3 1dhr, F12a energy""", ) @@ -5776,7 +5768,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CAC calculation CBS-QB3 1dhr""", ) @@ -5791,7 +5783,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CAC calculation CBS-QB3 1dhr, F12a energy""", ) @@ -5806,7 +5798,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CAC calculation CBS-QB3 1dhr, F12a energy""", ) @@ -5821,7 +5813,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CAC calculation CBS-QB3 1dhr, F12a energy""", ) @@ -5836,7 +5828,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CAC calculation CBS-QB3 1dhr, F12a energy""", ) @@ -5851,7 +5843,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CAC calculation CBS-QB3 1dhr, F12a energy""", ) @@ -5866,7 +5858,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", ) @@ -5881,7 +5873,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -5896,7 +5888,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Dean and Bozzelli chapter 2, estimation same as C_pri;NH2_rad""", ) @@ -5911,7 +5903,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -5926,7 +5918,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Dean and Bozzelli chapter 2, estimation same as C_pri;NH2_rad""", ) @@ -5941,7 +5933,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -5956,7 +5948,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", ) @@ -5971,7 +5963,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -5986,7 +5978,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", ) @@ -6001,7 +5993,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6016,7 +6008,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", ) @@ -6031,7 +6023,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6046,7 +6038,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", ) @@ -6061,25 +6053,10 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) -# entry( -# index = 2007, -# label = "C/H3/Cs;InChI=1S/NO3/c2-1(3)4", -# kinetics = ArrheniusEP( -# A = (2.03e-12, 'cm^3/(mol*s)'), -# n = 0, -# alpha = 0, -# E0 = (8.31, 'kcal/mol'), -# Tmin = (300, 'K'), -# Tmax = (2000, 'K'), -# ), -# rank = 1, -# shortDesc = u"""Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", -# ) - entry( index = 2008, label = "C/H2/NonDeC_5ring_fused6_1;C_rad/H/CdCd", @@ -6091,7 +6068,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6121,7 +6098,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6136,7 +6113,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6151,7 +6128,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6166,7 +6143,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6181,7 +6158,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6196,7 +6173,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6211,7 +6188,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6226,7 +6203,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6241,7 +6218,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6256,7 +6233,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6271,7 +6248,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6286,7 +6263,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6301,7 +6278,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6316,7 +6293,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6331,7 +6308,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6346,7 +6323,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6361,7 +6338,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6376,7 +6353,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6391,7 +6368,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6406,7 +6383,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6421,7 +6398,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6436,7 +6413,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6451,7 +6428,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6466,7 +6443,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6481,7 +6458,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6496,7 +6473,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6511,7 +6488,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6526,7 +6503,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6541,7 +6518,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6556,7 +6533,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6571,7 +6548,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6586,7 +6563,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6601,7 +6578,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6616,7 +6593,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6631,7 +6608,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6646,7 +6623,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6661,7 +6638,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6676,7 +6653,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6691,7 +6668,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6706,7 +6683,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6721,7 +6698,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6736,7 +6713,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6751,7 +6728,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6766,7 +6743,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6781,7 +6758,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6796,7 +6773,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6811,7 +6788,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6826,7 +6803,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6841,7 +6818,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6856,7 +6833,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6871,7 +6848,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6886,7 +6863,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6901,7 +6878,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6916,7 +6893,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6931,7 +6908,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6946,7 +6923,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6961,7 +6938,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6976,7 +6953,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -6991,7 +6968,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7006,7 +6983,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7021,7 +6998,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7036,7 +7013,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7051,7 +7028,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7066,7 +7043,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7081,7 +7058,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7096,7 +7073,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7111,7 +7088,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7126,7 +7103,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7141,7 +7118,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7156,7 +7133,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7171,7 +7148,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7186,7 +7163,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7201,7 +7178,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7216,7 +7193,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7231,7 +7208,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7246,7 +7223,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7261,7 +7238,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7276,7 +7253,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7291,7 +7268,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7306,7 +7283,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7321,7 +7298,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7336,7 +7313,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7351,7 +7328,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7366,7 +7343,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7381,7 +7358,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7396,7 +7373,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7411,7 +7388,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7426,7 +7403,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7441,7 +7418,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7456,7 +7433,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7471,7 +7448,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7486,7 +7463,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7501,7 +7478,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7516,7 +7493,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7531,7 +7508,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7546,7 +7523,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7561,7 +7538,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7576,7 +7553,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7591,7 +7568,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7606,7 +7583,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7621,7 +7598,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7636,7 +7613,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7651,7 +7628,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7666,7 +7643,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7681,7 +7658,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7696,7 +7673,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7711,7 +7688,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7726,7 +7703,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7741,7 +7718,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7756,7 +7733,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7771,7 +7748,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7786,7 +7763,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7801,7 +7778,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7816,7 +7793,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7831,7 +7808,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7846,7 +7823,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7861,7 +7838,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7876,7 +7853,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7891,7 +7868,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7906,7 +7883,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7921,7 +7898,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7936,7 +7913,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7951,7 +7928,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -7966,7 +7943,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", ) @@ -10166,7 +10143,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10""", ) @@ -10181,7 +10158,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10""", ) @@ -10196,7 +10173,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10""", ) @@ -10211,7 +10188,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10""", ) @@ -10226,7 +10203,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10""", ) @@ -10241,7 +10218,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10""", ) @@ -10256,7 +10233,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10""", ) @@ -10271,7 +10248,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10""", ) @@ -10286,7 +10263,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10""", ) @@ -10301,7 +10278,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10""", ) @@ -10316,7 +10293,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10""", ) @@ -10331,7 +10308,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10""", ) @@ -10346,7 +10323,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte BMK""", ) @@ -10361,7 +10338,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte BMK""", ) @@ -10376,7 +10353,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte BMK""", ) @@ -10391,7 +10368,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte BMK""", ) @@ -10406,7 +10383,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte BMK""", ) @@ -10421,7 +10398,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte BMK""", ) @@ -10436,7 +10413,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Estimated value""", ) @@ -10451,7 +10428,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Estimated value""", ) @@ -10466,7 +10443,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Estimated value""", ) @@ -10481,7 +10458,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Estimated value""", ) @@ -10496,7 +10473,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Estimated value""", ) @@ -10511,7 +10488,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Estimated value""", ) @@ -10526,7 +10503,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", ) @@ -10541,7 +10518,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", ) @@ -10556,7 +10533,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", ) @@ -10571,7 +10548,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", ) @@ -10586,7 +10563,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", ) @@ -10601,7 +10578,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", ) @@ -10616,7 +10593,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""same as rule 3072. ref: doi: 10.1021/ie1005349""", ) @@ -10631,7 +10608,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", ) @@ -10646,7 +10623,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""same as rule 3072. ref: doi: 10.1021/ie1005349""", ) @@ -10661,7 +10638,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", ) @@ -10676,7 +10653,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", ) @@ -10691,7 +10668,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", ) @@ -10706,7 +10683,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10721,7 +10698,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10736,7 +10713,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10751,7 +10728,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10766,7 +10743,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10781,7 +10758,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""iBuOH + OH (communication from truhlar group) refitted to arrhenius form""", ) @@ -10796,7 +10773,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""iBuOH + OH (communication from truhlar group) refitted to arrhenius form""", ) @@ -10811,7 +10788,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""iBuOH + OH (communication from truhlar group) refitted to arrhenius form""", ) @@ -10826,7 +10803,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""iBuOH + OH (communication from truhlar group) refitted to arrhenius form""", ) @@ -10841,7 +10818,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""iBuOH AG Vandeputte CBS-QB3 1dHR """, ) @@ -10856,7 +10833,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""iBuOH AG Vandeputte CBS-QB3 1dHR """, ) @@ -10871,7 +10848,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""iBuOH AG Vandeputte CBS-QB3 1dHR """, ) @@ -10886,7 +10863,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""iBuOH AG Vandeputte CBS-QB3 1dHR """, ) @@ -10901,7 +10878,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""iBuOH & iPtOH AG Vandeputte CBS-QB3 1dHR""", ) @@ -10916,7 +10893,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""iBuOH & iPtOH AG Vandeputte CBS-QB3 1dHR""", ) @@ -10931,9 +10908,12 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""iBuOH & iPtOH AG Vandeputte CBS-QB3 1dHR""", - longDesc = u"""Value for ipentanol, x3 lower mainly because of gamma O restricting rotation of abstracting methyl""", + longDesc = +u""" +Value for ipentanol, x3 lower mainly because of gamma O restricting rotation of abstracting methyl +""", ) entry( @@ -10947,7 +10927,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""iBuOH & iPtOH AG Vandeputte CBS-QB3 1dHR""", ) @@ -10962,7 +10942,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""iBuOH & iPtOH AG Vandeputte CBS-QB3 1dHR""", ) @@ -10977,7 +10957,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""SSM CBS-QB3 with 1-dHR corrections""", ) @@ -10992,7 +10972,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""SSM CBS-QB3 with 1-dHR corrections""", ) @@ -11007,7 +10987,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""SSM CBS-QB3 with 1-dHR corrections""", ) @@ -11022,13 +11002,14 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""C2H5OH+O=OH+CH2CH2OH""", - longDesc = """ + longDesc = +u""" iBuOH+O SSM estimates Values for -alpha,-gamma,-O come from C2H5OH+O TST calculations: C. W. Wu, Y. P. Lee, S. C. Xu, M. C. Lin, J. Phys. Chem. A 111 (2007) 6693-6703. //! C. W. Wu, Y. P. Lee, S. C. Xu, M. C. Lin, J. Phys. Chem. A 111 (2007) 6693-6703. --alpha is 2*k(C2H5OH+O=OH+CH2CH2OH) +-alpha is 2*k(C2H5OH+O=OH+CH2CH2OH) """, ) @@ -11043,7 +11024,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""iso-butane + O = OH + tert-C4H9""", ) @@ -11058,7 +11039,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""C2H5OH+O=OH+CH3CHOH""", ) @@ -11073,7 +11054,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""C2H5OH+O=OH+CH3CH2O""", ) @@ -11088,7 +11069,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""SSM CBS-QB3 without 1-dHR corrections""", ) @@ -11103,7 +11084,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""same as 3116""", ) @@ -11118,7 +11099,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""SSM CBS-QB3 without 1-dHR corrections""", ) @@ -11133,7 +11114,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""SSM CBS-QB3 without 1-dHR corrections""", ) @@ -11148,10 +11129,13 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CCSD(T)-F12a/pVTZ with MS-VTST treatment for rotors""", - longDesc = """Seal, Prasenjit Oyedepo, Gbenga Truhlar, Donald G -doi: 10.1021/jp310910f""", + longDesc = +u""" +Seal, Prasenjit Oyedepo, Gbenga Truhlar, Donald G +doi: 10.1021/jp310910f +""", ) entry( @@ -11165,10 +11149,13 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CCSD(T)-F12a/pVTZ with MS-VTST treatment for rotors""", - longDesc = """Seal, Prasenjit Oyedepo, Gbenga Truhlar, Donald G -doi: 10.1021/jp310910f""", + longDesc = +u""" +Seal, Prasenjit Oyedepo, Gbenga Truhlar, Donald G +doi: 10.1021/jp310910f +""", ) entry( @@ -11182,7 +11169,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 5, + rank = 10, ) entry( @@ -11196,10 +11183,13 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CCSD(T)-F12a/pVTZ with MS-VTST treatment for rotors""", - longDesc = """Seal, Prasenjit Oyedepo, Gbenga Truhlar, Donald G -doi: 10.1021/jp310910f""", + longDesc = +u""" +Seal, Prasenjit Oyedepo, Gbenga Truhlar, Donald G +doi: 10.1021/jp310910f +""", ) entry( @@ -11213,10 +11203,13 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CCSD(T)-F12a/pVTZ with MS-VTST treatment for rotors""", - longDesc = """Seal, Prasenjit Oyedepo, Gbenga Truhlar, Donald G -doi: 10.1021/jp310910f""", + longDesc = +u""" +Seal, Prasenjit Oyedepo, Gbenga Truhlar, Donald G +doi: 10.1021/jp310910f +""", ) entry( @@ -11230,7 +11223,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 5, + rank = 10, ) entry( @@ -11244,7 +11237,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CCSD(T)-F12a/pVTZ with MS-VTST treatment for rotors""", ) @@ -11259,7 +11252,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11274,7 +11267,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11289,7 +11282,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11304,7 +11297,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11319,7 +11312,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11334,7 +11327,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11349,7 +11342,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11364,7 +11357,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11379,7 +11372,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11394,7 +11387,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11409,7 +11402,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11424,7 +11417,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11439,7 +11432,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11454,7 +11447,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11469,7 +11462,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11484,7 +11477,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11499,7 +11492,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11514,7 +11507,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11529,7 +11522,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11544,7 +11537,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11559,7 +11552,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11574,7 +11567,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11589,7 +11582,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11604,7 +11597,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11619,7 +11612,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11634,7 +11627,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11649,7 +11642,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11664,7 +11657,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11679,7 +11672,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11694,7 +11687,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11709,7 +11702,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11724,7 +11717,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11739,7 +11732,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11754,7 +11747,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11769,7 +11762,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11784,7 +11777,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11799,7 +11792,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11814,7 +11807,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11829,7 +11822,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11844,7 +11837,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11859,7 +11852,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11874,7 +11867,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11889,7 +11882,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11904,7 +11897,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11919,7 +11912,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11934,7 +11927,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11949,7 +11942,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11964,7 +11957,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11979,7 +11972,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -11994,7 +11987,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12009,7 +12002,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12024,7 +12017,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12039,7 +12032,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12054,7 +12047,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12069,7 +12062,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12084,7 +12077,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12099,7 +12092,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12114,7 +12107,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12129,7 +12122,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12144,7 +12137,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12159,7 +12152,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12174,7 +12167,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12189,7 +12182,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12204,7 +12197,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12219,7 +12212,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12234,7 +12227,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12249,7 +12242,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12264,37 +12257,37 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4068, - label = "C_methane;Cd_rad/Ct", + index = 4067, + label = "C_methane;C_rad/H2/S", kinetics = ArrheniusEP( - A = (0.000605, 'cm^3/(mol*s)'), + A = (0.00207, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (10.7, 'kcal/mol'), + E0 = (15.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4067, - label = "C_methane;C_rad/H2/S", + index = 4068, + label = "C_methane;Cd_rad/Ct", kinetics = ArrheniusEP( - A = (0.00207, 'cm^3/(mol*s)'), + A = (0.000605, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (15.6, 'kcal/mol'), + E0 = (10.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12309,7 +12302,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12324,7 +12317,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12339,7 +12332,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12354,7 +12347,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12369,7 +12362,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12384,7 +12377,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12399,7 +12392,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12414,7 +12407,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12429,7 +12422,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12444,7 +12437,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12459,7 +12452,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12474,7 +12467,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12489,7 +12482,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12504,7 +12497,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12519,7 +12512,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12534,7 +12527,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12549,7 +12542,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12564,7 +12557,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12579,7 +12572,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12594,7 +12587,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12609,7 +12602,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12624,7 +12617,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12639,7 +12632,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12654,7 +12647,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12669,7 +12662,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12684,7 +12677,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12699,7 +12692,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12714,7 +12707,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12729,7 +12722,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12744,7 +12737,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12759,7 +12752,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12774,7 +12767,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12789,7 +12782,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12804,7 +12797,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12819,7 +12812,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12834,7 +12827,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12849,7 +12842,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12864,7 +12857,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12879,7 +12872,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12894,7 +12887,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12909,7 +12902,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12924,52 +12917,52 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4112, - label = "C/H3/Cs;Cd_Cdd_rad/H", + index = 4110, + label = "C/H3/Cs;Cd_rad/Ct", kinetics = ArrheniusEP( - A = (0.0165, 'cm^3/(mol*s)'), + A = (0.000767, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (17, 'kcal/mol'), + E0 = (8.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4110, - label = "C/H3/Cs;Cd_rad/Ct", + index = 4111, + label = "C/H3/Cs;C_rad/H2/S", kinetics = ArrheniusEP( - A = (0.000767, 'cm^3/(mol*s)'), + A = (0.00253, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (8.3, 'kcal/mol'), + E0 = (12.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4111, - label = "C/H3/Cs;C_rad/H2/S", + index = 4112, + label = "C/H3/Cs;Cd_Cdd_rad/H", kinetics = ArrheniusEP( - A = (0.00253, 'cm^3/(mol*s)'), + A = (0.0165, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (12.5, 'kcal/mol'), + E0 = (17, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12984,7 +12977,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -12999,7 +12992,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13014,7 +13007,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13029,7 +13022,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13044,7 +13037,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13059,7 +13052,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13074,7 +13067,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13089,7 +13082,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13104,7 +13097,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13119,7 +13112,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13134,7 +13127,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13149,7 +13142,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13164,7 +13157,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13179,7 +13172,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13194,7 +13187,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13209,7 +13202,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13224,7 +13217,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13239,7 +13232,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13254,7 +13247,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13269,7 +13262,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13284,7 +13277,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13299,7 +13292,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13314,7 +13307,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13329,7 +13322,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13344,7 +13337,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13359,7 +13352,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13374,7 +13367,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13389,7 +13382,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13404,7 +13397,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13419,7 +13412,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13434,7 +13427,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13449,7 +13442,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13464,7 +13457,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13479,7 +13472,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13494,7 +13487,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13509,7 +13502,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13524,7 +13517,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13539,7 +13532,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13554,7 +13547,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13569,7 +13562,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13584,7 +13577,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13599,22 +13592,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4157, - label = "C/H2/NonDeC;Cd_Cdd_rad/H", - kinetics = ArrheniusEP( - A = (0.0166, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (14, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13629,7 +13607,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13644,7 +13622,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13659,7 +13637,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 4157, + label = "C/H2/NonDeC;Cd_Cdd_rad/H", + kinetics = ArrheniusEP( + A = (0.0166, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (14, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13674,7 +13667,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13689,7 +13682,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13704,7 +13697,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13719,7 +13712,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13734,7 +13727,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13749,7 +13742,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13764,7 +13757,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13779,7 +13772,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13794,7 +13787,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13809,7 +13802,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13824,7 +13817,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13839,7 +13832,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13854,7 +13847,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13869,7 +13862,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13884,7 +13877,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13899,7 +13892,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13914,7 +13907,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13929,7 +13922,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13944,7 +13937,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13959,7 +13952,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13974,7 +13967,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -13989,7 +13982,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14004,7 +13997,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14019,7 +14012,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14034,7 +14027,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14049,7 +14042,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14064,7 +14057,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14079,7 +14072,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14094,7 +14087,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14109,7 +14102,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14124,7 +14117,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14139,7 +14132,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14154,7 +14147,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14169,7 +14162,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14184,7 +14177,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14199,7 +14192,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14214,7 +14207,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14229,7 +14222,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14244,7 +14237,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14259,7 +14252,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14274,22 +14267,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4202, - label = "C/H/Cs3;Cd_Cdd_rad/H", - kinetics = ArrheniusEP( - A = (0.0191, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14304,7 +14282,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14319,7 +14297,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14334,7 +14312,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14349,7 +14327,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 4202, + label = "C/H/Cs3;Cd_Cdd_rad/H", + kinetics = ArrheniusEP( + A = (0.0191, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14364,7 +14357,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14379,7 +14372,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14394,7 +14387,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14409,7 +14402,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14424,7 +14417,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14439,7 +14432,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14454,7 +14447,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14469,7 +14462,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14484,7 +14477,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14499,7 +14492,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14514,7 +14507,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14529,7 +14522,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14544,7 +14537,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14559,7 +14552,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14574,7 +14567,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14589,7 +14582,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14604,7 +14597,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14619,7 +14612,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14634,7 +14627,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14649,7 +14642,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14664,7 +14657,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14679,7 +14672,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14694,7 +14687,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14709,7 +14702,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14724,7 +14717,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14739,7 +14732,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14754,7 +14747,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14769,7 +14762,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14784,7 +14777,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14799,7 +14792,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14814,7 +14807,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14829,7 +14822,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14844,7 +14837,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14859,7 +14852,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14874,7 +14867,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14889,7 +14882,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14904,7 +14897,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14919,7 +14912,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14934,7 +14927,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14949,22 +14942,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4247, - label = "C/H3/Cd;Cd_Cdd_rad/H", - kinetics = ArrheniusEP( - A = (0.00164, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (10.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14979,7 +14957,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -14994,7 +14972,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15009,7 +14987,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15024,7 +15002,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15039,7 +15017,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 4247, + label = "C/H3/Cd;Cd_Cdd_rad/H", + kinetics = ArrheniusEP( + A = (0.00164, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (10.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15054,7 +15047,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15069,7 +15062,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15084,7 +15077,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15099,7 +15092,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15114,7 +15107,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15129,7 +15122,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15144,7 +15137,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15159,7 +15152,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15174,7 +15167,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15189,7 +15182,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15204,7 +15197,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15219,7 +15212,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15234,7 +15227,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15249,7 +15242,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15264,7 +15257,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15279,7 +15272,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15294,7 +15287,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15309,7 +15302,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15324,7 +15317,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15339,7 +15332,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15354,7 +15347,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15369,7 +15362,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15384,7 +15377,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15399,7 +15392,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15414,7 +15407,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15429,7 +15422,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15444,7 +15437,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15459,7 +15452,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15474,7 +15467,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15489,7 +15482,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15504,7 +15497,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15519,7 +15512,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15534,7 +15527,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15549,7 +15542,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15564,7 +15557,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15579,7 +15572,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15594,7 +15587,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15609,7 +15602,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15624,37 +15617,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4292, - label = "C/H2/CdCs;Cd_Cdd_rad/H", + index = 4286, + label = "C/H2/CdCs;Cd_rad/Ct", kinetics = ArrheniusEP( - A = (0.00512, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4286, - label = "C/H2/CdCs;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.000917, 'cm^3/(mol*s)'), + A = (0.000917, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, E0 = (3.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15669,7 +15647,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15684,7 +15662,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15699,7 +15677,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15714,7 +15692,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15729,7 +15707,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 4292, + label = "C/H2/CdCs;Cd_Cdd_rad/H", + kinetics = ArrheniusEP( + A = (0.00512, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15744,7 +15737,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15759,7 +15752,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15774,7 +15767,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15789,7 +15782,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15804,7 +15797,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15819,7 +15812,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15834,7 +15827,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15849,7 +15842,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15864,7 +15857,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15879,7 +15872,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15894,7 +15887,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15909,7 +15902,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15924,7 +15917,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15939,7 +15932,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15954,7 +15947,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15969,7 +15962,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15984,7 +15977,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -15999,7 +15992,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16014,7 +16007,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16029,7 +16022,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16044,7 +16037,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16059,7 +16052,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16074,7 +16067,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16089,7 +16082,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16104,7 +16097,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16119,7 +16112,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16134,7 +16127,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16149,7 +16142,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16164,7 +16157,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16179,7 +16172,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16194,7 +16187,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16209,7 +16202,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16224,7 +16217,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16239,7 +16232,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16254,7 +16247,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16269,7 +16262,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16284,7 +16277,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16299,7 +16292,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16314,22 +16307,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4338, - label = "C/H/Cs2Cd;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.000686, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16344,7 +16322,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16359,7 +16337,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16374,7 +16352,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16389,7 +16367,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16404,7 +16382,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16419,7 +16397,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16434,7 +16412,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 4338, + label = "C/H/Cs2Cd;Cd_rad/Ct", + kinetics = ArrheniusEP( + A = (0.000686, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16449,7 +16442,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16464,7 +16457,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16479,7 +16472,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16494,7 +16487,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16509,7 +16502,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16524,7 +16517,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16539,7 +16532,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16554,7 +16547,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16569,7 +16562,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16584,7 +16577,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16599,7 +16592,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16614,7 +16607,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16629,7 +16622,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16644,7 +16637,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16659,7 +16652,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16674,7 +16667,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16689,7 +16682,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16704,7 +16697,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16719,7 +16712,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16734,7 +16727,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16749,7 +16742,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16764,7 +16757,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16779,7 +16772,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16794,7 +16787,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16809,7 +16802,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16824,7 +16817,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16839,7 +16832,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16854,7 +16847,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16869,7 +16862,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16884,7 +16877,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16899,7 +16892,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16914,7 +16907,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16929,7 +16922,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16944,7 +16937,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16959,7 +16952,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -16974,22 +16967,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4382, - label = "C/H2/CdCd;Cd_Cdd_rad/H", - kinetics = ArrheniusEP( - A = (0.00218, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17004,7 +16982,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17019,7 +16997,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17034,7 +17012,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17049,7 +17027,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17064,7 +17042,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17079,7 +17057,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17094,7 +17072,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17109,7 +17087,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 4382, + label = "C/H2/CdCd;Cd_Cdd_rad/H", + kinetics = ArrheniusEP( + A = (0.00218, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17124,7 +17117,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17139,7 +17132,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17154,7 +17147,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17169,7 +17162,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17184,7 +17177,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17199,7 +17192,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17214,7 +17207,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17229,7 +17222,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17244,7 +17237,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17259,7 +17252,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17274,7 +17267,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17289,7 +17282,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17304,7 +17297,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17319,7 +17312,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17334,7 +17327,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17349,7 +17342,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17364,7 +17357,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17379,7 +17372,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17394,7 +17387,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17409,7 +17402,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17424,7 +17417,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17439,7 +17432,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17454,7 +17447,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17469,7 +17462,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17484,7 +17477,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17499,7 +17492,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17514,7 +17507,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17529,7 +17522,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17544,7 +17537,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17559,7 +17552,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17574,7 +17567,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17589,7 +17582,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17604,7 +17597,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17619,7 +17612,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17634,7 +17627,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17649,22 +17642,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4427, - label = "C/H/CdCd;Cd_Cdd_rad/H", - kinetics = ArrheniusEP( - A = (0.000887, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17679,7 +17657,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17694,7 +17672,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17709,7 +17687,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17724,7 +17702,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17739,7 +17717,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17754,7 +17732,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17769,7 +17747,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17784,7 +17762,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17799,7 +17777,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 4427, + label = "C/H/CdCd;Cd_Cdd_rad/H", + kinetics = ArrheniusEP( + A = (0.000887, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (1.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17814,7 +17807,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17829,7 +17822,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17844,7 +17837,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17859,7 +17852,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17874,7 +17867,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17889,7 +17882,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17904,7 +17897,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17919,7 +17912,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17934,7 +17927,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17949,7 +17942,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17964,7 +17957,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17979,7 +17972,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -17994,7 +17987,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18009,7 +18002,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18024,7 +18017,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18039,7 +18032,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18054,7 +18047,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18069,7 +18062,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18084,7 +18077,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18099,7 +18092,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18114,7 +18107,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18129,7 +18122,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18144,7 +18137,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18159,7 +18152,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18174,7 +18167,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18189,7 +18182,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18204,7 +18197,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18219,7 +18212,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18234,7 +18227,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18249,7 +18242,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18264,7 +18257,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18279,7 +18272,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18294,7 +18287,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18309,7 +18302,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18324,22 +18317,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4472, - label = "C/H3/Ct;Cd_Cdd_rad/H", - kinetics = ArrheniusEP( - A = (0.0051, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18354,7 +18332,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18369,7 +18347,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18384,7 +18362,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18399,7 +18377,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18414,7 +18392,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18429,7 +18407,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18444,7 +18422,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18459,7 +18437,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18474,7 +18452,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18489,7 +18467,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 4472, + label = "C/H3/Ct;Cd_Cdd_rad/H", + kinetics = ArrheniusEP( + A = (0.0051, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18504,7 +18497,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18519,7 +18512,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18534,7 +18527,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18549,7 +18542,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18564,7 +18557,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18579,7 +18572,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18594,7 +18587,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18609,7 +18602,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18624,7 +18617,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18639,7 +18632,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18654,7 +18647,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18669,7 +18662,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18684,7 +18677,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18699,7 +18692,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18714,7 +18707,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18729,7 +18722,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18744,7 +18737,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18759,7 +18752,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18774,7 +18767,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18789,7 +18782,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18804,7 +18797,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18819,7 +18812,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18834,7 +18827,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18849,7 +18842,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18864,7 +18857,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18879,7 +18872,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18894,7 +18887,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18909,7 +18902,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18924,7 +18917,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18939,7 +18932,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18954,7 +18947,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18969,7 +18962,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18984,7 +18977,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -18999,22 +18992,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4517, - label = "C/H2/CtCs;Cd_Cdd_rad/H", - kinetics = ArrheniusEP( - A = (0.00552, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (8.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19029,7 +19007,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19044,7 +19022,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19059,7 +19037,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19074,7 +19052,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19089,7 +19067,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19104,7 +19082,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19119,7 +19097,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19134,7 +19112,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19149,7 +19127,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19164,7 +19142,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19179,7 +19157,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 4517, + label = "C/H2/CtCs;Cd_Cdd_rad/H", + kinetics = ArrheniusEP( + A = (0.00552, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (8.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19194,7 +19187,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19209,7 +19202,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19224,7 +19217,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19239,7 +19232,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19254,7 +19247,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19269,7 +19262,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19284,7 +19277,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19299,7 +19292,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19314,7 +19307,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19329,7 +19322,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19344,7 +19337,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19359,7 +19352,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19374,7 +19367,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19389,7 +19382,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19404,7 +19397,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19419,7 +19412,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19434,7 +19427,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19449,7 +19442,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19464,7 +19457,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19479,7 +19472,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19494,7 +19487,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19509,7 +19502,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19524,7 +19517,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19539,7 +19532,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19554,7 +19547,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19569,7 +19562,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19584,7 +19577,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19599,7 +19592,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19614,7 +19607,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19629,7 +19622,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19644,7 +19637,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19659,7 +19652,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19674,22 +19667,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4562, - label = "C/H/Cs2Ct;Cd_Cdd_rad/H", - kinetics = ArrheniusEP( - A = (0.00524, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (6.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19704,7 +19682,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19719,7 +19697,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19734,7 +19712,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19749,7 +19727,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19764,7 +19742,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19779,7 +19757,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19794,7 +19772,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19809,7 +19787,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19824,7 +19802,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19839,7 +19817,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19854,7 +19832,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19869,7 +19847,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 4562, + label = "C/H/Cs2Ct;Cd_Cdd_rad/H", + kinetics = ArrheniusEP( + A = (0.00524, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19884,7 +19877,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19899,7 +19892,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19914,7 +19907,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19929,7 +19922,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19944,7 +19937,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19959,7 +19952,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19974,7 +19967,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -19989,7 +19982,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20004,7 +19997,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20019,7 +20012,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20034,7 +20027,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20049,7 +20042,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20064,7 +20057,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20079,7 +20072,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20094,7 +20087,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20109,7 +20102,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20124,7 +20117,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20139,7 +20132,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20154,7 +20147,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20169,7 +20162,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20184,7 +20177,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20199,7 +20192,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20214,7 +20207,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20229,7 +20222,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20244,7 +20237,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20259,7 +20252,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20274,7 +20267,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20289,7 +20282,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20304,7 +20297,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20319,7 +20312,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20334,7 +20327,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20349,22 +20342,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4607, - label = "C/H2/CtCt;Cd_Cdd_rad/H", - kinetics = ArrheniusEP( - A = (0.00195, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20379,7 +20357,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20394,7 +20372,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20409,7 +20387,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20424,7 +20402,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20439,7 +20417,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20454,7 +20432,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20469,7 +20447,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20484,7 +20462,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20499,7 +20477,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20514,7 +20492,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20529,7 +20507,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20544,7 +20522,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20559,7 +20537,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 4607, + label = "C/H2/CtCt;Cd_Cdd_rad/H", + kinetics = ArrheniusEP( + A = (0.00195, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20574,7 +20567,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20589,7 +20582,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20604,7 +20597,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20619,7 +20612,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20634,7 +20627,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20649,7 +20642,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20664,7 +20657,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20679,7 +20672,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20694,7 +20687,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20709,7 +20702,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20724,7 +20717,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20739,7 +20732,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20754,7 +20747,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20769,7 +20762,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20784,7 +20777,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20799,7 +20792,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20814,7 +20807,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20829,7 +20822,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20844,7 +20837,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20859,7 +20852,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20874,7 +20867,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20889,7 +20882,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20904,7 +20897,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20919,7 +20912,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20934,7 +20927,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20949,7 +20942,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20964,7 +20957,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20979,7 +20972,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -20994,7 +20987,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21009,7 +21002,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21024,22 +21017,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4652, - label = "C/H/CtCt;Cd_Cdd_rad/H", - kinetics = ArrheniusEP( - A = (0.00177, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21054,7 +21032,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21069,7 +21047,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21084,7 +21062,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21099,7 +21077,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21114,7 +21092,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21129,7 +21107,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21144,7 +21122,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21159,7 +21137,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21174,7 +21152,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21189,7 +21167,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21204,7 +21182,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21219,7 +21197,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21234,7 +21212,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21249,7 +21227,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 4652, + label = "C/H/CtCt;Cd_Cdd_rad/H", + kinetics = ArrheniusEP( + A = (0.00177, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21264,7 +21257,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21279,7 +21272,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21294,7 +21287,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21309,7 +21302,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21324,7 +21317,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21339,7 +21332,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21354,7 +21347,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21369,7 +21362,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21384,7 +21377,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21399,7 +21392,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21414,7 +21407,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21429,7 +21422,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21444,7 +21437,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21459,7 +21452,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21474,7 +21467,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21489,7 +21482,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21504,7 +21497,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21519,7 +21512,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21534,7 +21527,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21549,7 +21542,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21564,7 +21557,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21579,7 +21572,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21594,7 +21587,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21609,7 +21602,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21624,7 +21617,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21639,7 +21632,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21654,7 +21647,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21669,7 +21662,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21684,7 +21677,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21699,22 +21692,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4697, - label = "C/H3/Cb;Cd_Cdd_rad/H", - kinetics = ArrheniusEP( - A = (0.00139, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (12.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21729,7 +21707,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21744,7 +21722,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21759,7 +21737,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21774,7 +21752,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21789,7 +21767,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21804,7 +21782,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21819,7 +21797,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21834,7 +21812,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21849,7 +21827,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21864,7 +21842,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21879,7 +21857,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21894,7 +21872,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21909,7 +21887,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21924,7 +21902,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21939,7 +21917,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 4697, + label = "C/H3/Cb;Cd_Cdd_rad/H", + kinetics = ArrheniusEP( + A = (0.00139, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (12.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21954,7 +21947,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21969,7 +21962,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21984,7 +21977,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -21999,7 +21992,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22014,7 +22007,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22029,7 +22022,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22044,7 +22037,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22059,7 +22052,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22074,7 +22067,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22089,7 +22082,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22104,7 +22097,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22119,7 +22112,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22134,7 +22127,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22149,7 +22142,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22164,7 +22157,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22179,7 +22172,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22194,7 +22187,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22209,7 +22202,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22224,7 +22217,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22239,7 +22232,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22254,7 +22247,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22269,7 +22262,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22284,7 +22277,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22299,7 +22292,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22314,7 +22307,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22329,7 +22322,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22344,7 +22337,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22359,7 +22352,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22374,22 +22367,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4742, - label = "C/H2/CbCs;Cd_Cdd_rad/H", - kinetics = ArrheniusEP( - A = (0.00168, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22404,7 +22382,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22419,7 +22397,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22434,7 +22412,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22449,7 +22427,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22464,7 +22442,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22479,7 +22457,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22494,7 +22472,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22509,7 +22487,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22524,7 +22502,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22539,7 +22517,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22554,7 +22532,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22569,7 +22547,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22584,7 +22562,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22599,7 +22577,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22614,7 +22592,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22629,7 +22607,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 4742, + label = "C/H2/CbCs;Cd_Cdd_rad/H", + kinetics = ArrheniusEP( + A = (0.00168, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (9.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22644,7 +22637,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22659,7 +22652,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22674,7 +22667,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22689,7 +22682,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22704,7 +22697,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22719,7 +22712,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22734,7 +22727,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22749,7 +22742,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22764,7 +22757,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22779,7 +22772,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22794,7 +22787,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22809,7 +22802,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22824,7 +22817,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22839,7 +22832,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22854,7 +22847,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22869,7 +22862,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22884,7 +22877,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22899,7 +22892,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22914,7 +22907,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22929,7 +22922,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22944,7 +22937,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22959,7 +22952,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22974,7 +22967,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -22989,7 +22982,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23004,7 +22997,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23019,7 +23012,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23034,7 +23027,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23049,7 +23042,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23064,22 +23057,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4788, - label = "C/H/Cs2Cb;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.000263, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23094,7 +23072,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23109,7 +23087,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23124,7 +23102,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23139,7 +23117,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23154,7 +23132,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23169,7 +23147,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23184,7 +23162,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23199,7 +23177,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23214,7 +23192,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23229,7 +23207,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23244,7 +23222,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23259,7 +23237,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23274,7 +23252,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23289,7 +23267,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23304,7 +23282,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23319,7 +23297,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23334,7 +23312,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 4788, + label = "C/H/Cs2Cb;Cd_rad/Ct", + kinetics = ArrheniusEP( + A = (0.000263, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23349,7 +23342,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23364,7 +23357,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23379,7 +23372,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23394,7 +23387,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23409,7 +23402,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23424,7 +23417,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23439,7 +23432,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23454,7 +23447,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23469,7 +23462,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23484,7 +23477,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23499,7 +23492,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23514,7 +23507,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23529,7 +23522,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23544,7 +23537,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23559,7 +23552,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23574,7 +23567,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23589,7 +23582,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23604,7 +23597,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23619,7 +23612,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23634,7 +23627,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23649,7 +23642,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23664,7 +23657,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23679,7 +23672,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23694,7 +23687,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23709,7 +23702,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23724,7 +23717,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23739,22 +23732,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4833, - label = "Cd_pri;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.001, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (11.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23769,7 +23747,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23784,7 +23762,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23799,7 +23777,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23814,7 +23792,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23829,7 +23807,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23844,7 +23822,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23859,7 +23837,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23874,7 +23852,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23889,7 +23867,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23904,7 +23882,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23919,7 +23897,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23934,7 +23912,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23949,7 +23927,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23964,7 +23942,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23979,7 +23957,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -23994,7 +23972,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24009,7 +23987,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24024,7 +24002,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 4833, + label = "Cd_pri;Cd_rad/Ct", + kinetics = ArrheniusEP( + A = (0.001, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (11.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24039,7 +24032,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24054,7 +24047,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24069,7 +24062,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24084,7 +24077,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24099,7 +24092,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24114,7 +24107,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24129,7 +24122,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24144,7 +24137,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24159,7 +24152,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24174,7 +24167,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24189,7 +24182,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24204,7 +24197,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24219,7 +24212,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24234,7 +24227,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24249,7 +24242,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24264,7 +24257,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24279,7 +24272,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24294,7 +24287,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24309,7 +24302,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24324,7 +24317,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24339,7 +24332,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24354,7 +24347,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24369,7 +24362,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24384,7 +24377,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24399,22 +24392,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4877, - label = "Cd/H/NonDeC;Cd_Cdd_rad/H", - kinetics = ArrheniusEP( - A = (0.023, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (17.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24429,7 +24407,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24444,7 +24422,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24459,7 +24437,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24474,7 +24452,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24489,7 +24467,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24504,7 +24482,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24519,7 +24497,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24534,7 +24512,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24549,7 +24527,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24564,7 +24542,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24579,7 +24557,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24594,7 +24572,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24609,7 +24587,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24624,7 +24602,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24639,7 +24617,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24654,7 +24632,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24669,7 +24647,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24684,7 +24662,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24699,7 +24677,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 4877, + label = "Cd/H/NonDeC;Cd_Cdd_rad/H", + kinetics = ArrheniusEP( + A = (0.023, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (17.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24714,7 +24707,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24729,7 +24722,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24744,7 +24737,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24759,7 +24752,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24774,7 +24767,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24789,7 +24782,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24804,7 +24797,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24819,7 +24812,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24834,7 +24827,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24849,7 +24842,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24864,7 +24857,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24879,7 +24872,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24894,7 +24887,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24909,7 +24902,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24924,7 +24917,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24939,7 +24932,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24954,7 +24947,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24969,7 +24962,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24984,7 +24977,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -24999,7 +24992,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25014,7 +25007,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25029,7 +25022,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25044,7 +25037,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25059,7 +25052,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25074,22 +25067,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4922, - label = "Cd/H/Cd;Cd_Cdd_rad/H", - kinetics = ArrheniusEP( - A = (0.0265, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (18.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25104,7 +25082,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25119,7 +25097,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25134,7 +25112,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25149,7 +25127,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25164,7 +25142,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25179,7 +25157,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25194,7 +25172,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25209,7 +25187,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25224,7 +25202,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25239,7 +25217,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25254,7 +25232,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25269,7 +25247,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25284,7 +25262,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25299,7 +25277,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25314,7 +25292,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25329,7 +25307,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25344,7 +25322,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25359,7 +25337,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25374,7 +25352,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25389,7 +25367,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 4922, + label = "Cd/H/Cd;Cd_Cdd_rad/H", + kinetics = ArrheniusEP( + A = (0.0265, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (18.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25404,7 +25397,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25419,7 +25412,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25434,7 +25427,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25449,7 +25442,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25464,7 +25457,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25479,7 +25472,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25494,7 +25487,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25509,7 +25502,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25524,7 +25517,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25539,7 +25532,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25554,7 +25547,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25569,7 +25562,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25584,7 +25577,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25599,7 +25592,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25614,7 +25607,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25629,7 +25622,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25644,7 +25637,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25659,7 +25652,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25674,7 +25667,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25689,7 +25682,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25704,7 +25697,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25719,7 +25712,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25734,7 +25727,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25749,7 +25742,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25764,22 +25757,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4968, - label = "Cb_H;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.00123, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (13, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25794,7 +25772,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25809,7 +25787,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25824,7 +25802,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25839,7 +25817,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25854,7 +25832,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25869,7 +25847,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25884,7 +25862,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25899,7 +25877,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25914,7 +25892,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25929,7 +25907,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25944,7 +25922,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25959,7 +25937,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25974,7 +25952,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -25989,7 +25967,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -26004,7 +25982,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -26019,7 +25997,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -26034,7 +26012,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -26049,7 +26027,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -26064,7 +26042,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -26079,7 +26057,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -26094,1687 +26072,1672 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( index = 4968, - label = "Cd_Cdd/H2;H_rad", + label = "Cb_H;Cd_rad/Ct", kinetics = ArrheniusEP( - A = (1.63, 'cm^3/(mol*s)'), + A = (0.00123, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (3.5, 'kcal/mol'), + E0 = (13, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4991, - label = "Cd_Cdd/H2;C_methyl", + index = 4968, + label = "Cd_Cdd/H2;H_rad", kinetics = ArrheniusEP( - A = (0.0387, 'cm^3/(mol*s)'), + A = (1.63, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (5.6, 'kcal/mol'), + E0 = (3.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4992, - label = "Cd_Cdd/H2;C_rad/H2/Cs", + index = 4969, + label = "Cd/H/Ct;C_methyl", kinetics = ArrheniusEP( - A = (0.00545, 'cm^3/(mol*s)'), + A = (0.00698, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, E0 = (5.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 4993, - label = "Cd_Cdd/H2;C_rad/H/NonDeC", - kinetics = ArrheniusEP( - A = (0.00631, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (5.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4994, - label = "Cd_Cdd/H2;C_rad/Cs3", + index = 4970, + label = "Cd/H/Ct;C_rad/H2/Cs", kinetics = ArrheniusEP( - A = (0.00635, 'cm^3/(mol*s)'), + A = (0.0012, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (4.6, 'kcal/mol'), + E0 = (7.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4995, - label = "Cd_Cdd/H2;C_rad/H2/Cd", + index = 4971, + label = "Cd/H/Ct;C_rad/H/NonDeC", kinetics = ArrheniusEP( - A = (0.0272, 'cm^3/(mol*s)'), + A = (0.00169, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (14.5, 'kcal/mol'), + E0 = (8.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4996, - label = "Cd_Cdd/H2;C_rad/H/CdCs", + index = 4972, + label = "Cd/H/Ct;C_rad/Cs3", kinetics = ArrheniusEP( - A = (0.0169, 'cm^3/(mol*s)'), + A = (0.00207, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (15.2, 'kcal/mol'), + E0 = (8.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4997, - label = "Cd_Cdd/H2;C_rad/CdCs2", + index = 4973, + label = "Cd/H/Ct;C_rad/H2/Cd", kinetics = ArrheniusEP( - A = (0.00263, 'cm^3/(mol*s)'), + A = (0.0189, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (14.5, 'kcal/mol'), + E0 = (18.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4998, - label = "Cd_Cdd/H2;C_rad/H/CdCd", + index = 4974, + label = "Cd/H/Ct;C_rad/H/CdCs", kinetics = ArrheniusEP( - A = (0.0213, 'cm^3/(mol*s)'), + A = (0.0143, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (20.6, 'kcal/mol'), + E0 = (20.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4999, - label = "Cd_Cdd/H2;C_rad/CdCdCs", + index = 4975, + label = "Cd/H/Ct;C_rad/CdCs2", kinetics = ArrheniusEP( - A = (0.000953, 'cm^3/(mol*s)'), + A = (0.00271, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (20, 'kcal/mol'), + E0 = (21, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5000, - label = "Cd_Cdd/H2;C_rad/H2/Ct", + index = 4976, + label = "Cd/H/Ct;C_rad/H/CdCd", kinetics = ArrheniusEP( - A = (0.0139, 'cm^3/(mol*s)'), + A = (0.057, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (10.7, 'kcal/mol'), + E0 = (28.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5001, - label = "Cd_Cdd/H2;C_rad/H/CtCs", + index = 4977, + label = "Cd/H/Ct;C_rad/CdCdCs", kinetics = ArrheniusEP( - A = (0.00457, 'cm^3/(mol*s)'), + A = (0.00312, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (11.2, 'kcal/mol'), + E0 = (29.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5002, - label = "Cd_Cdd/H2;C_rad/CtCs2", + index = 4978, + label = "Cd/H/Ct;C_rad/H2/Ct", kinetics = ArrheniusEP( - A = (0.00172, 'cm^3/(mol*s)'), + A = (0.00965, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (10.9, 'kcal/mol'), + E0 = (14.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5003, - label = "Cd_Cdd/H2;C_rad/H/CtCt", + index = 4979, + label = "Cd/H/Ct;C_rad/H/CtCs", kinetics = ArrheniusEP( - A = (0.00646, 'cm^3/(mol*s)'), + A = (0.00388, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (14.9, 'kcal/mol'), + E0 = (16.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5004, - label = "Cd_Cdd/H2;C_rad/CtCtCs", + index = 4980, + label = "Cd/H/Ct;C_rad/CtCs2", kinetics = ArrheniusEP( - A = (0.00026, 'cm^3/(mol*s)'), + A = (0.00178, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (14.8, 'kcal/mol'), + E0 = (17.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5005, - label = "Cd_Cdd/H2;C_rad/H2/Cb", + index = 4981, + label = "Cd/H/Ct;C_rad/H/CtCt", kinetics = ArrheniusEP( - A = (0.0252, 'cm^3/(mol*s)'), + A = (0.0173, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (12.4, 'kcal/mol'), + E0 = (23, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5006, - label = "Cd_Cdd/H2;C_rad/H/CbCs", + index = 4982, + label = "Cd/H/Ct;C_rad/CtCtCs", kinetics = ArrheniusEP( - A = (0.0106, 'cm^3/(mol*s)'), + A = (0.000851, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (12.1, 'kcal/mol'), + E0 = (24.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5007, - label = "Cd_Cdd/H2;C_rad/CbCs2", + index = 4983, + label = "Cd/H/Ct;C_rad/H2/Cb", kinetics = ArrheniusEP( - A = (0.000522, 'cm^3/(mol*s)'), + A = (0.0175, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (10.6, 'kcal/mol'), + E0 = (16.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5008, - label = "Cd_Cdd/H2;Cd_pri_rad", + index = 4984, + label = "Cd/H/Ct;C_rad/H/CbCs", kinetics = ArrheniusEP( - A = (0.0417, 'cm^3/(mol*s)'), + A = (0.00901, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (1, 'kcal/mol'), + E0 = (17.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5009, - label = "Cd_Cdd/H2;Cd_rad/NonDeC", + index = 4985, + label = "Cd/H/Ct;C_rad/CbCs2", kinetics = ArrheniusEP( - A = (0.0236, 'cm^3/(mol*s)'), + A = (0.00054, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (0.8, 'kcal/mol'), + E0 = (17.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5010, - label = "Cd_Cdd/H2;Cd_rad/Cd", + index = 4986, + label = "Cd/H/Ct;Cd_pri_rad", kinetics = ArrheniusEP( - A = (0.0193, 'cm^3/(mol*s)'), + A = (0.00753, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (8.7, 'kcal/mol'), + E0 = (1.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5011, - label = "Cd_Cdd/H2;Cb_rad", + index = 4987, + label = "Cd/H/Ct;Cd_rad/NonDeC", kinetics = ArrheniusEP( - A = (0.0531, 'cm^3/(mol*s)'), + A = (0.00519, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (-1.7, 'kcal/mol'), + E0 = (2.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5012, - label = "Cd_Cdd/H2;Cd_Cdd_rad/H", + index = 4988, + label = "Cd/H/Ct;Cd_rad/Cd", kinetics = ArrheniusEP( - A = (0.0308, 'cm^3/(mol*s)'), + A = (0.00347, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (11.9, 'kcal/mol'), + E0 = (9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5013, - label = "Cd_Cdd/H2;Cd_rad/Ct", + index = 4989, + label = "Cd/H/Ct;Cb_rad", kinetics = ArrheniusEP( - A = (0.00452, 'cm^3/(mol*s)'), + A = (0.00958, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (6, 'kcal/mol'), + E0 = (-1.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5014, - label = "Cd_Cdd/H2;C_rad/H2/S", + index = 4990, + label = "Cd/H/Ct;Cd_Cdd_rad/H", kinetics = ArrheniusEP( - A = (0.0122, 'cm^3/(mol*s)'), + A = (0.0214, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (8.1, 'kcal/mol'), + E0 = (16.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5015, - label = "Cd_Cdd/H2;C_rad/H/CsS", + index = 4991, + label = "Cd_Cdd/H2;C_methyl", kinetics = ArrheniusEP( - A = (0.0343, 'cm^3/(mol*s)'), + A = (0.0387, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (7, 'kcal/mol'), + E0 = (5.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5016, - label = "Cd_Cdd/H2;C_rad/Cs2S", + index = 4991, + label = "Cd/H/Ct;C_rad/H2/S", kinetics = ArrheniusEP( - A = (0.0199, 'cm^3/(mol*s)'), + A = (0.00279, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (5.7, 'kcal/mol'), + E0 = (11.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5017, - label = "Cd_Cdd/H2;C_rad/H2/CS", + index = 4992, + label = "Cd_Cdd/H2;C_rad/H2/Cs", kinetics = ArrheniusEP( - A = (0.0195, 'cm^3/(mol*s)'), + A = (0.00545, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (15.5, 'kcal/mol'), + E0 = (5.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5018, - label = "Cd_Cdd/H2;C_rad/H/CSCs", + index = 4992, + label = "Cd/H/Ct;C_rad/H/CsS", kinetics = ArrheniusEP( - A = (0.0304, 'cm^3/(mol*s)'), + A = (0.00955, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (17.3, 'kcal/mol'), + E0 = (11.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5019, - label = "Cd_Cdd/H2;C_rad/CSCs2", + index = 4993, + label = "Cd_Cdd/H2;C_rad/H/NonDeC", kinetics = ArrheniusEP( - A = (0.014, 'cm^3/(mol*s)'), + A = (0.00631, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (18.6, 'kcal/mol'), + E0 = (5.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5020, - label = "Cd_Cdd/H2;Cd_rad/NonDeS", + index = 4993, + label = "Cd/H/Ct;C_rad/Cs2S", kinetics = ArrheniusEP( - A = (0.0154, 'cm^3/(mol*s)'), + A = (0.00675, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (-3.3, 'kcal/mol'), + E0 = (11, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5021, - label = "Cd_Cdd/H2;Cd_rad/CS", + index = 4994, + label = "Cd_Cdd/H2;C_rad/Cs3", kinetics = ArrheniusEP( - A = (0.167, 'cm^3/(mol*s)'), + A = (0.00635, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (16.4, 'kcal/mol'), + E0 = (4.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5022, - label = "Cd_Cdd/H2;C_rad/H/CdS", + index = 4994, + label = "Cd/H/Ct;C_rad/H2/CS", kinetics = ArrheniusEP( - A = (0.0514, 'cm^3/(mol*s)'), + A = (0.0228, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (15.3, 'kcal/mol'), + E0 = (22.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5023, - label = "Cd_Cdd/H2;C_rad/CdCsS", + index = 4995, + label = "Cd_Cdd/H2;C_rad/H2/Cd", kinetics = ArrheniusEP( - A = (0.0066, 'cm^3/(mol*s)'), + A = (0.0272, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (14.2, 'kcal/mol'), + E0 = (14.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5024, - label = "Cd_Cdd/H2;C_rad/H/CSS", + index = 4995, + label = "Cd/H/Ct;C_rad/H/CSCs", kinetics = ArrheniusEP( - A = (0.241, 'cm^3/(mol*s)'), + A = (0.0433, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (22.3, 'kcal/mol'), + E0 = (25.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5025, - label = "Cd_Cdd/H2;C_rad/CSCsS", + index = 4996, + label = "Cd_Cdd/H2;C_rad/H/CdCs", kinetics = ArrheniusEP( - A = (0.0639, 'cm^3/(mol*s)'), + A = (0.0169, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (22.6, 'kcal/mol'), + E0 = (15.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5026, - label = "Cd_Cdd/H2;C_rad/H/CtS", + index = 4996, + label = "Cd/H/Ct;C_rad/CSCs2", kinetics = ArrheniusEP( - A = (0.0261, 'cm^3/(mol*s)'), + A = (0.0243, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (13.3, 'kcal/mol'), + E0 = (27.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5027, - label = "Cd_Cdd/H2;C_rad/CtCsS", + index = 4997, + label = "Cd_Cdd/H2;C_rad/CdCs2", kinetics = ArrheniusEP( - A = (0.0103, 'cm^3/(mol*s)'), + A = (0.00263, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (13.1, 'kcal/mol'), + E0 = (14.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5028, - label = "Cd_Cdd/H2;C_rad/H/CbS", + index = 4997, + label = "Cd/H/Ct;Cd_rad/NonDeS", kinetics = ArrheniusEP( - A = (0.0123, 'cm^3/(mol*s)'), + A = (0.0179, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (13, 'kcal/mol'), + E0 = (3.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5029, - label = "Cd_Cdd/H2;C_rad/CbCsS", + index = 4998, + label = "Cd_Cdd/H2;C_rad/H/CdCd", kinetics = ArrheniusEP( - A = (0.00444, 'cm^3/(mol*s)'), + A = (0.0213, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (11.1, 'kcal/mol'), + E0 = (20.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5030, - label = "Cd_Cdd/H2;CS_pri_rad", + index = 4998, + label = "Cd/H/Ct;Cd_rad/CS", kinetics = ArrheniusEP( - A = (0.144, 'cm^3/(mol*s)'), + A = (0.0301, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (12.5, 'kcal/mol'), + E0 = (16.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5031, - label = "Cd_Cdd/H2;CS_rad/Cs", + index = 4999, + label = "Cd_Cdd/H2;C_rad/CdCdCs", kinetics = ArrheniusEP( - A = (0.0918, 'cm^3/(mol*s)'), + A = (0.000953, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (11.2, 'kcal/mol'), + E0 = (20, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5032, - label = "Cd_Cdd/H2;CS_rad/S", + index = 4999, + label = "Cd/H/Ct;C_rad/H/CdS", kinetics = ArrheniusEP( - A = (0.136, 'cm^3/(mol*s)'), + A = (0.0452, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (12.1, 'kcal/mol'), + E0 = (22.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5033, - label = "Cd_Cdd/H2;CS_rad/Cd", + index = 5000, + label = "Cd_Cdd/H2;C_rad/H2/Ct", kinetics = ArrheniusEP( - A = (0.0603, 'cm^3/(mol*s)'), + A = (0.0139, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (15.2, 'kcal/mol'), + E0 = (10.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5034, - label = "Cd_Cdd/H2;CS_rad/Ct", + index = 5000, + label = "Cd/H/Ct;C_rad/CdCsS", kinetics = ArrheniusEP( - A = (0.169, 'cm^3/(mol*s)'), + A = (0.00708, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (18.8, 'kcal/mol'), + E0 = (22.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5035, - label = "Cd/H/Ct;H_rad", + index = 5001, + label = "Cd_Cdd/H2;C_rad/H/CtCs", kinetics = ArrheniusEP( - A = (0.295, 'cm^3/(mol*s)'), + A = (0.00457, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (3.8, 'kcal/mol'), + E0 = (11.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4969, - label = "Cd/H/Ct;C_methyl", + index = 5001, + label = "Cd/H/Ct;C_rad/H/CSS", kinetics = ArrheniusEP( - A = (0.00698, 'cm^3/(mol*s)'), + A = (0.355, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (5.9, 'kcal/mol'), + E0 = (31.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4970, - label = "Cd/H/Ct;C_rad/H2/Cs", + index = 5002, + label = "Cd_Cdd/H2;C_rad/CtCs2", kinetics = ArrheniusEP( - A = (0.0012, 'cm^3/(mol*s)'), + A = (0.00172, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (7.3, 'kcal/mol'), + E0 = (10.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4971, - label = "Cd/H/Ct;C_rad/H/NonDeC", + index = 5002, + label = "Cd/H/Ct;C_rad/CSCsS", kinetics = ArrheniusEP( - A = (0.00169, 'cm^3/(mol*s)'), + A = (0.115, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (8.2, 'kcal/mol'), + E0 = (33.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4972, - label = "Cd/H/Ct;C_rad/Cs3", + index = 5003, + label = "Cd_Cdd/H2;C_rad/H/CtCt", kinetics = ArrheniusEP( - A = (0.00207, 'cm^3/(mol*s)'), + A = (0.00646, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (8.2, 'kcal/mol'), + E0 = (14.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4973, - label = "Cd/H/Ct;C_rad/H2/Cd", + index = 5003, + label = "Cd/H/Ct;C_rad/H/CtS", kinetics = ArrheniusEP( - A = (0.0189, 'cm^3/(mol*s)'), + A = (0.0229, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (18.7, 'kcal/mol'), + E0 = (20.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4974, - label = "Cd/H/Ct;C_rad/H/CdCs", + index = 5004, + label = "Cd_Cdd/H2;C_rad/CtCtCs", kinetics = ArrheniusEP( - A = (0.0143, 'cm^3/(mol*s)'), + A = (0.00026, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (20.5, 'kcal/mol'), + E0 = (14.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4975, - label = "Cd/H/Ct;C_rad/CdCs2", + index = 5004, + label = "Cd/H/Ct;C_rad/CtCsS", kinetics = ArrheniusEP( - A = (0.00271, 'cm^3/(mol*s)'), + A = (0.011, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (21, 'kcal/mol'), + E0 = (21.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4976, - label = "Cd/H/Ct;C_rad/H/CdCd", + index = 5005, + label = "Cd_Cdd/H2;C_rad/H2/Cb", kinetics = ArrheniusEP( - A = (0.057, 'cm^3/(mol*s)'), + A = (0.0252, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (28.8, 'kcal/mol'), + E0 = (12.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4977, - label = "Cd/H/Ct;C_rad/CdCdCs", + index = 5005, + label = "Cd/H/Ct;C_rad/H/CbS", kinetics = ArrheniusEP( - A = (0.00312, 'cm^3/(mol*s)'), + A = (0.0108, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (29.2, 'kcal/mol'), + E0 = (20.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4978, - label = "Cd/H/Ct;C_rad/H2/Ct", + index = 5006, + label = "Cd_Cdd/H2;C_rad/H/CbCs", kinetics = ArrheniusEP( - A = (0.00965, 'cm^3/(mol*s)'), + A = (0.0106, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (14.9, 'kcal/mol'), + E0 = (12.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4979, - label = "Cd/H/Ct;C_rad/H/CtCs", + index = 5006, + label = "Cd/H/Ct;C_rad/CbCsS", kinetics = ArrheniusEP( - A = (0.00388, 'cm^3/(mol*s)'), + A = (0.00476, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (16.5, 'kcal/mol'), + E0 = (19.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4980, - label = "Cd/H/Ct;C_rad/CtCs2", + index = 5007, + label = "Cd_Cdd/H2;C_rad/CbCs2", kinetics = ArrheniusEP( - A = (0.00178, 'cm^3/(mol*s)'), + A = (0.000522, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (17.4, 'kcal/mol'), + E0 = (10.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4981, - label = "Cd/H/Ct;C_rad/H/CtCt", + index = 5007, + label = "Cd/H/Ct;CS_pri_rad", kinetics = ArrheniusEP( - A = (0.0173, 'cm^3/(mol*s)'), + A = (0.0259, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (23, 'kcal/mol'), + E0 = (12.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4982, - label = "Cd/H/Ct;C_rad/CtCtCs", + index = 5008, + label = "Cd_Cdd/H2;Cd_pri_rad", kinetics = ArrheniusEP( - A = (0.000851, 'cm^3/(mol*s)'), + A = (0.0417, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (24.1, 'kcal/mol'), + E0 = (1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4983, - label = "Cd/H/Ct;C_rad/H2/Cb", + index = 5008, + label = "Cd/H/Ct;CS_rad/Cs", kinetics = ArrheniusEP( - A = (0.0175, 'cm^3/(mol*s)'), + A = (0.0202, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (16.6, 'kcal/mol'), + E0 = (12.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4984, - label = "Cd/H/Ct;C_rad/H/CbCs", + index = 5009, + label = "Cd_Cdd/H2;Cd_rad/NonDeC", kinetics = ArrheniusEP( - A = (0.00901, 'cm^3/(mol*s)'), + A = (0.0236, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (17.4, 'kcal/mol'), + E0 = (0.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4985, - label = "Cd/H/Ct;C_rad/CbCs2", + index = 5009, + label = "Cd/H/Ct;CS_rad/S", kinetics = ArrheniusEP( - A = (0.00054, 'cm^3/(mol*s)'), + A = (0.0309, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (17.1, 'kcal/mol'), + E0 = (15.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4986, - label = "Cd/H/Ct;Cd_pri_rad", + index = 5010, + label = "Cd_Cdd/H2;Cd_rad/Cd", kinetics = ArrheniusEP( - A = (0.00753, 'cm^3/(mol*s)'), + A = (0.0193, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (1.4, 'kcal/mol'), + E0 = (8.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4987, - label = "Cd/H/Ct;Cd_rad/NonDeC", + index = 5010, + label = "Cd/H/Ct;CS_rad/Cd", kinetics = ArrheniusEP( - A = (0.00519, 'cm^3/(mol*s)'), + A = (0.0109, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (2.2, 'kcal/mol'), + E0 = (15.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4988, - label = "Cd/H/Ct;Cd_rad/Cd", + index = 5011, + label = "Cd_Cdd/H2;Cb_rad", kinetics = ArrheniusEP( - A = (0.00347, 'cm^3/(mol*s)'), + A = (0.0531, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (9, 'kcal/mol'), + E0 = (-1.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4989, - label = "Cd/H/Ct;Cb_rad", + index = 5011, + label = "Cd/H/Ct;CS_rad/Ct", kinetics = ArrheniusEP( - A = (0.00958, 'cm^3/(mol*s)'), + A = (0.0304, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (-1.4, 'kcal/mol'), + E0 = (19.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4990, - label = "Cd/H/Ct;Cd_Cdd_rad/H", + index = 5012, + label = "Cd_Cdd/H2;Cd_Cdd_rad/H", kinetics = ArrheniusEP( - A = (0.0214, 'cm^3/(mol*s)'), + A = (0.0308, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (16.1, 'kcal/mol'), + E0 = (11.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5058, - label = "Cd/H/Ct;Cd_rad/Ct", + index = 5012, + label = "C/H3/S;H_rad", kinetics = ArrheniusEP( - A = (0.000816, 'cm^3/(mol*s)'), + A = (0.0556, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (6.3, 'kcal/mol'), + E0 = (3.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4991, - label = "Cd/H/Ct;C_rad/H2/S", + index = 5013, + label = "Cd_Cdd/H2;Cd_rad/Ct", kinetics = ArrheniusEP( - A = (0.00279, 'cm^3/(mol*s)'), + A = (0.00452, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (11.2, 'kcal/mol'), + E0 = (6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4992, - label = "Cd/H/Ct;C_rad/H/CsS", + index = 5013, + label = "C/H3/S;C_methyl", kinetics = ArrheniusEP( - A = (0.00955, 'cm^3/(mol*s)'), + A = (0.00132, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (11.2, 'kcal/mol'), + E0 = (5.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4993, - label = "Cd/H/Ct;C_rad/Cs2S", + index = 5014, + label = "Cd_Cdd/H2;C_rad/H2/S", kinetics = ArrheniusEP( - A = (0.00675, 'cm^3/(mol*s)'), + A = (0.0122, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (11, 'kcal/mol'), + E0 = (8.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4994, - label = "Cd/H/Ct;C_rad/H2/CS", + index = 5014, + label = "C/H3/S;C_rad/H2/Cs", kinetics = ArrheniusEP( - A = (0.0228, 'cm^3/(mol*s)'), + A = (0.000218, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (22.2, 'kcal/mol'), + E0 = (6.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4995, - label = "Cd/H/Ct;C_rad/H/CSCs", + index = 5015, + label = "Cd_Cdd/H2;C_rad/H/CsS", kinetics = ArrheniusEP( - A = (0.0433, 'cm^3/(mol*s)'), + A = (0.0343, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (25.1, 'kcal/mol'), + E0 = (7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4996, - label = "Cd/H/Ct;C_rad/CSCs2", + index = 5015, + label = "C/H3/S;C_rad/H/NonDeC", kinetics = ArrheniusEP( - A = (0.0243, 'cm^3/(mol*s)'), + A = (0.000296, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (27.6, 'kcal/mol'), + E0 = (6.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4997, - label = "Cd/H/Ct;Cd_rad/NonDeS", + index = 5016, + label = "Cd_Cdd/H2;C_rad/Cs2S", kinetics = ArrheniusEP( - A = (0.0179, 'cm^3/(mol*s)'), + A = (0.0199, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (3.4, 'kcal/mol'), + E0 = (5.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4998, - label = "Cd/H/Ct;Cd_rad/CS", + index = 5016, + label = "C/H3/S;C_rad/Cs3", kinetics = ArrheniusEP( - A = (0.0301, 'cm^3/(mol*s)'), + A = (0.00035, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (16.7, 'kcal/mol'), + E0 = (5.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 4999, - label = "Cd/H/Ct;C_rad/H/CdS", + index = 5017, + label = "Cd_Cdd/H2;C_rad/H2/CS", kinetics = ArrheniusEP( - A = (0.0452, 'cm^3/(mol*s)'), + A = (0.0195, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (22.3, 'kcal/mol'), + E0 = (15.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5000, - label = "Cd/H/Ct;C_rad/CdCsS", + index = 5017, + label = "C/H3/S;C_rad/H2/Cd", kinetics = ArrheniusEP( - A = (0.00708, 'cm^3/(mol*s)'), + A = (0.00282, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (22.3, 'kcal/mol'), + E0 = (15.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5001, - label = "Cd/H/Ct;C_rad/H/CSS", + index = 5018, + label = "Cd_Cdd/H2;C_rad/H/CSCs", kinetics = ArrheniusEP( - A = (0.355, 'cm^3/(mol*s)'), + A = (0.0304, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (31.9, 'kcal/mol'), + E0 = (17.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5002, - label = "Cd/H/Ct;C_rad/CSCsS", + index = 5018, + label = "C/H3/S;C_rad/H/CdCs", kinetics = ArrheniusEP( - A = (0.115, 'cm^3/(mol*s)'), + A = (0.00206, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (33.2, 'kcal/mol'), + E0 = (16.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5003, - label = "Cd/H/Ct;C_rad/H/CtS", + index = 5019, + label = "Cd_Cdd/H2;C_rad/CSCs2", kinetics = ArrheniusEP( - A = (0.0229, 'cm^3/(mol*s)'), + A = (0.014, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (20.4, 'kcal/mol'), + E0 = (18.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5004, - label = "Cd/H/Ct;C_rad/CtCsS", + index = 5019, + label = "C/H3/S;C_rad/CdCs2", kinetics = ArrheniusEP( - A = (0.011, 'cm^3/(mol*s)'), + A = (0.000376, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (21.2, 'kcal/mol'), + E0 = (16.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5005, - label = "Cd/H/Ct;C_rad/H/CbS", + index = 5020, + label = "Cd_Cdd/H2;Cd_rad/NonDeS", kinetics = ArrheniusEP( - A = (0.0108, 'cm^3/(mol*s)'), + A = (0.0154, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (20.1, 'kcal/mol'), + E0 = (-3.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5006, - label = "Cd/H/Ct;C_rad/CbCsS", + index = 5020, + label = "C/H3/S;C_rad/H/CdCd", kinetics = ArrheniusEP( - A = (0.00476, 'cm^3/(mol*s)'), + A = (0.00673, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (19.2, 'kcal/mol'), + E0 = (22.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5007, - label = "Cd/H/Ct;CS_pri_rad", + index = 5021, + label = "Cd_Cdd/H2;Cd_rad/CS", kinetics = ArrheniusEP( - A = (0.0259, 'cm^3/(mol*s)'), + A = (0.167, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (12.9, 'kcal/mol'), + E0 = (16.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5008, - label = "Cd/H/Ct;CS_rad/Cs", + index = 5021, + label = "C/H3/S;C_rad/CdCdCs", kinetics = ArrheniusEP( - A = (0.0202, 'cm^3/(mol*s)'), + A = (0.000355, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (12.6, 'kcal/mol'), + E0 = (22.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5009, - label = "Cd/H/Ct;CS_rad/S", + index = 5022, + label = "Cd_Cdd/H2;C_rad/H/CdS", kinetics = ArrheniusEP( - A = (0.0309, 'cm^3/(mol*s)'), + A = (0.0514, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (15.2, 'kcal/mol'), + E0 = (15.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5010, - label = "Cd/H/Ct;CS_rad/Cd", + index = 5022, + label = "C/H3/S;C_rad/H2/Ct", kinetics = ArrheniusEP( - A = (0.0109, 'cm^3/(mol*s)'), + A = (0.00144, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (15.5, 'kcal/mol'), + E0 = (11.9, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5011, - label = "Cd/H/Ct;CS_rad/Ct", + index = 5023, + label = "Cd_Cdd/H2;C_rad/CdCsS", kinetics = ArrheniusEP( - A = (0.0304, 'cm^3/(mol*s)'), + A = (0.0066, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (19.1, 'kcal/mol'), + E0 = (14.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5012, - label = "C/H3/S;H_rad", + index = 5023, + label = "C/H3/S;C_rad/H/CtCs", kinetics = ArrheniusEP( - A = (0.0556, 'cm^3/(mol*s)'), + A = (0.000558, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (3.5, 'kcal/mol'), + E0 = (12.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5013, - label = "C/H3/S;C_methyl", + index = 5024, + label = "Cd_Cdd/H2;C_rad/H/CSS", kinetics = ArrheniusEP( - A = (0.00132, 'cm^3/(mol*s)'), + A = (0.241, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (5.7, 'kcal/mol'), + E0 = (22.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5014, - label = "C/H3/S;C_rad/H2/Cs", + index = 5024, + label = "C/H3/S;C_rad/CtCs2", kinetics = ArrheniusEP( - A = (0.000218, 'cm^3/(mol*s)'), + A = (0.000247, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (6.4, 'kcal/mol'), + E0 = (12.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5015, - label = "C/H3/S;C_rad/H/NonDeC", + index = 5025, + label = "Cd_Cdd/H2;C_rad/CSCsS", kinetics = ArrheniusEP( - A = (0.000296, 'cm^3/(mol*s)'), + A = (0.0639, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (6.5, 'kcal/mol'), + E0 = (22.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5016, - label = "C/H3/S;C_rad/Cs3", + index = 5025, + label = "C/H3/S;C_rad/H/CtCt", kinetics = ArrheniusEP( - A = (0.00035, 'cm^3/(mol*s)'), + A = (0.00204, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (5.8, 'kcal/mol'), + E0 = (17.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5017, - label = "C/H3/S;C_rad/H2/Cd", + index = 5026, + label = "Cd_Cdd/H2;C_rad/H/CtS", kinetics = ArrheniusEP( - A = (0.00282, 'cm^3/(mol*s)'), + A = (0.0261, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (15.7, 'kcal/mol'), + E0 = (13.3, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5018, - label = "C/H3/S;C_rad/H/CdCs", + index = 5026, + label = "C/H3/S;C_rad/CtCtCs", kinetics = ArrheniusEP( - A = (0.00206, 'cm^3/(mol*s)'), + A = (9.69e-05, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (16.7, 'kcal/mol'), + E0 = (17.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5019, - label = "C/H3/S;C_rad/CdCs2", + index = 5027, + label = "Cd_Cdd/H2;C_rad/CtCsS", kinetics = ArrheniusEP( - A = (0.000376, 'cm^3/(mol*s)'), + A = (0.0103, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (16.5, 'kcal/mol'), + E0 = (13.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5020, - label = "C/H3/S;C_rad/H/CdCd", + index = 5027, + label = "C/H3/S;C_rad/H2/Cb", kinetics = ArrheniusEP( - A = (0.00673, 'cm^3/(mol*s)'), + A = (0.00262, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (22.9, 'kcal/mol'), + E0 = (13.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5021, - label = "C/H3/S;C_rad/CdCdCs", + index = 5028, + label = "Cd_Cdd/H2;C_rad/H/CbS", kinetics = ArrheniusEP( - A = (0.000355, 'cm^3/(mol*s)'), + A = (0.0123, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (22.7, 'kcal/mol'), + E0 = (13, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5022, - label = "C/H3/S;C_rad/H2/Ct", + index = 5028, + label = "C/H3/S;C_rad/H/CbCs", kinetics = ArrheniusEP( - A = (0.00144, 'cm^3/(mol*s)'), + A = (0.0013, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (11.9, 'kcal/mol'), + E0 = (13.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5023, - label = "C/H3/S;C_rad/H/CtCs", + index = 5029, + label = "Cd_Cdd/H2;C_rad/CbCsS", kinetics = ArrheniusEP( - A = (0.000558, 'cm^3/(mol*s)'), + A = (0.00444, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (12.7, 'kcal/mol'), + E0 = (11.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5024, - label = "C/H3/S;C_rad/CtCs2", + index = 5029, + label = "C/H3/S;C_rad/CbCs2", kinetics = ArrheniusEP( - A = (0.000247, 'cm^3/(mol*s)'), + A = (7.48e-05, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (12.8, 'kcal/mol'), + E0 = (12.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5025, - label = "C/H3/S;C_rad/H/CtCt", + index = 5030, + label = "Cd_Cdd/H2;CS_pri_rad", kinetics = ArrheniusEP( - A = (0.00204, 'cm^3/(mol*s)'), + A = (0.144, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (17.2, 'kcal/mol'), + E0 = (12.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5026, - label = "C/H3/S;C_rad/CtCtCs", + index = 5030, + label = "C/H3/S;Cd_pri_rad", kinetics = ArrheniusEP( - A = (9.69e-05, 'cm^3/(mol*s)'), + A = (0.00142, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (17.5, 'kcal/mol'), + E0 = (1.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5027, - label = "C/H3/S;C_rad/H2/Cb", + index = 5031, + label = "Cd_Cdd/H2;CS_rad/Cs", kinetics = ArrheniusEP( - A = (0.00262, 'cm^3/(mol*s)'), + A = (0.0918, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (13.6, 'kcal/mol'), + E0 = (11.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5028, - label = "C/H3/S;C_rad/H/CbCs", + index = 5031, + label = "C/H3/S;Cd_rad/NonDeC", kinetics = ArrheniusEP( - A = (0.0013, 'cm^3/(mol*s)'), + A = (0.000944, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (13.7, 'kcal/mol'), + E0 = (1.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5029, - label = "C/H3/S;C_rad/CbCs2", + index = 5032, + label = "Cd_Cdd/H2;CS_rad/S", kinetics = ArrheniusEP( - A = (7.48e-05, 'cm^3/(mol*s)'), + A = (0.136, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (12.5, 'kcal/mol'), + E0 = (12.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5030, - label = "C/H3/S;Cd_pri_rad", + index = 5032, + label = "C/H3/S;Cd_rad/Cd", kinetics = ArrheniusEP( - A = (0.00142, 'cm^3/(mol*s)'), + A = (0.000656, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (1.1, 'kcal/mol'), + E0 = (8.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5031, - label = "C/H3/S;Cd_rad/NonDeC", + index = 5033, + label = "Cd_Cdd/H2;CS_rad/Cd", kinetics = ArrheniusEP( - A = (0.000944, 'cm^3/(mol*s)'), + A = (0.0603, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (1.2, 'kcal/mol'), + E0 = (15.2, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5032, - label = "C/H3/S;Cd_rad/Cd", + index = 5033, + label = "C/H3/S;Cb_rad", kinetics = ArrheniusEP( - A = (0.000656, 'cm^3/(mol*s)'), + A = (0.00181, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (8.7, 'kcal/mol'), + E0 = (-1.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5033, - label = "C/H3/S;Cb_rad", + index = 5034, + label = "Cd_Cdd/H2;CS_rad/Ct", kinetics = ArrheniusEP( - A = (0.00181, 'cm^3/(mol*s)'), + A = (0.169, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (-1.6, 'kcal/mol'), + E0 = (18.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -27789,22 +27752,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5103, - label = "C/H3/S;Cd_rad/Ct", + index = 5035, + label = "Cd/H/Ct;H_rad", kinetics = ArrheniusEP( - A = (0.000154, 'cm^3/(mol*s)'), + A = (0.295, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (6, 'kcal/mol'), + E0 = (3.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -27819,7 +27782,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -27834,7 +27797,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -27849,7 +27812,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -27864,7 +27827,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -27879,7 +27842,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -27894,7 +27857,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -27909,7 +27872,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -27924,7 +27887,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -27939,7 +27902,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -27954,7 +27917,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -27969,7 +27932,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -27984,7 +27947,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -27999,7 +27962,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28014,7 +27977,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28029,7 +27992,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28044,7 +28007,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28059,7 +28022,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28074,7 +28037,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28089,7 +28052,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28104,7 +28067,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28119,7 +28082,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28134,7 +28097,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28149,7 +28112,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 5058, + label = "Cd/H/Ct;Cd_rad/Ct", + kinetics = ArrheniusEP( + A = (0.000816, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28164,7 +28142,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28179,7 +28157,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28194,7 +28172,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28209,7 +28187,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28224,7 +28202,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28239,7 +28217,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28254,7 +28232,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28269,7 +28247,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28284,7 +28262,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28299,7 +28277,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28314,7 +28292,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28329,7 +28307,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28344,7 +28322,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28359,7 +28337,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28374,7 +28352,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28389,7 +28367,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28404,7 +28382,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28419,7 +28397,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28434,7 +28412,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28449,7 +28427,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28464,22 +28442,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5148, - label = "C/H2/CsS;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.000361, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28494,7 +28457,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28509,7 +28472,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28524,7 +28487,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28539,7 +28502,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28554,7 +28517,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28569,7 +28532,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28584,7 +28547,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28599,7 +28562,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28614,7 +28577,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28629,7 +28592,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28644,7 +28607,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28659,7 +28622,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28674,7 +28637,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28689,7 +28652,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28704,7 +28667,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28719,7 +28682,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28734,7 +28697,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28749,7 +28712,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28764,7 +28727,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28779,7 +28742,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28794,7 +28757,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28809,7 +28772,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28824,7 +28787,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28839,7 +28802,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 5103, + label = "C/H3/S;Cd_rad/Ct", + kinetics = ArrheniusEP( + A = (0.000154, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28854,7 +28832,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28869,7 +28847,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28884,7 +28862,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28899,7 +28877,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28914,7 +28892,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28929,7 +28907,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28944,7 +28922,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28959,7 +28937,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28974,7 +28952,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -28989,7 +28967,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29004,7 +28982,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29019,7 +28997,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29034,7 +29012,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29049,7 +29027,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29064,7 +29042,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29079,7 +29057,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29094,7 +29072,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29109,7 +29087,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29124,7 +29102,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29139,22 +29117,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5193, - label = "C/H/Cs2S;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.000193, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29169,7 +29132,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29184,7 +29147,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29199,7 +29162,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29214,7 +29177,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29229,7 +29192,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29244,7 +29207,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29259,7 +29222,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29274,7 +29237,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29289,7 +29252,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29304,7 +29267,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29319,7 +29282,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29334,7 +29297,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29349,7 +29312,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29364,7 +29327,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29379,7 +29342,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29394,7 +29357,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29409,7 +29372,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29424,7 +29387,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29439,7 +29402,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29454,7 +29417,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29469,7 +29432,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29484,7 +29447,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29499,7 +29462,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29514,7 +29477,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29529,7 +29492,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 5148, + label = "C/H2/CsS;Cd_rad/Ct", + kinetics = ArrheniusEP( + A = (0.000361, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29544,7 +29522,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29559,7 +29537,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29574,7 +29552,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29589,7 +29567,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29604,7 +29582,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29619,7 +29597,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29634,7 +29612,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29649,7 +29627,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29664,7 +29642,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29679,7 +29657,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29694,7 +29672,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29709,7 +29687,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29724,7 +29702,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29739,7 +29717,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29754,7 +29732,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29769,7 +29747,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29784,7 +29762,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29799,7 +29777,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29814,22 +29792,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5238, - label = "C/H3/CS;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.000386, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29844,7 +29807,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29859,7 +29822,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29874,7 +29837,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29889,7 +29852,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29904,7 +29867,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29919,7 +29882,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29934,7 +29897,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29949,7 +29912,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29964,7 +29927,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29979,7 +29942,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -29994,7 +29957,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30009,7 +29972,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30024,7 +29987,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30039,7 +30002,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30054,7 +30017,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30069,7 +30032,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30084,7 +30047,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30099,7 +30062,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30114,7 +30077,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30129,7 +30092,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30144,7 +30107,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30159,7 +30122,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30174,7 +30137,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30189,7 +30152,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30204,7 +30167,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30219,7 +30182,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 5193, + label = "C/H/Cs2S;Cd_rad/Ct", + kinetics = ArrheniusEP( + A = (0.000193, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30234,7 +30212,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30249,7 +30227,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30264,7 +30242,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30279,7 +30257,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30294,7 +30272,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30309,7 +30287,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30324,7 +30302,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30339,7 +30317,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30354,7 +30332,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30369,7 +30347,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30384,7 +30362,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30399,7 +30377,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30414,7 +30392,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30429,7 +30407,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30444,7 +30422,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30459,7 +30437,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30474,7 +30452,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30489,22 +30467,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5283, - label = "C/H2/CSCs;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.000548, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30519,7 +30482,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30534,7 +30497,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30549,7 +30512,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30564,7 +30527,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30579,7 +30542,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30594,7 +30557,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30609,7 +30572,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30624,7 +30587,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30639,7 +30602,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30654,7 +30617,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30669,7 +30632,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30684,7 +30647,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30699,7 +30662,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30714,7 +30677,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30729,7 +30692,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30744,7 +30707,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30759,7 +30722,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30774,7 +30737,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30789,7 +30752,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30804,7 +30767,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30819,7 +30782,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30834,7 +30797,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30849,7 +30812,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30864,7 +30827,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30879,7 +30842,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30894,22 +30857,37 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 5237, + label = "C/H/Cs2CS;C_rad/H2/Cd", + kinetics = ArrheniusEP( + A = (0.000872, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5237, - label = "C/H/Cs2CS;C_rad/H2/Cd", + index = 5238, + label = "C/H3/CS;Cd_rad/Ct", kinetics = ArrheniusEP( - A = (0.000872, 'cm^3/(mol*s)'), + A = (0.000386, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (4.7, 'kcal/mol'), + E0 = (3.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30924,7 +30902,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30939,7 +30917,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30954,7 +30932,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30969,7 +30947,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30984,7 +30962,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -30999,7 +30977,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31014,7 +30992,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31029,7 +31007,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31044,7 +31022,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31059,7 +31037,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31074,7 +31052,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31089,7 +31067,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31104,7 +31082,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31119,7 +31097,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31134,7 +31112,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31149,7 +31127,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31164,22 +31142,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5328, - label = "C/H/Cs2CS;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.000362, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (0.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31194,7 +31157,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31209,7 +31172,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31224,7 +31187,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31239,7 +31202,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31254,7 +31217,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31269,7 +31232,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31284,7 +31247,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31299,7 +31262,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31314,7 +31277,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31329,7 +31292,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31344,7 +31307,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31359,7 +31322,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31374,7 +31337,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31389,7 +31352,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31404,7 +31367,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31419,7 +31382,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31434,7 +31397,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31449,7 +31412,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31464,7 +31427,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31479,7 +31442,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31494,7 +31457,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31509,7 +31472,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31524,7 +31487,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31539,7 +31502,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31554,7 +31517,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31569,7 +31532,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31584,7 +31547,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31599,7 +31562,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 5283, + label = "C/H2/CSCs;Cd_rad/Ct", + kinetics = ArrheniusEP( + A = (0.000548, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31614,7 +31592,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31629,7 +31607,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31644,7 +31622,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31659,7 +31637,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31674,7 +31652,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31689,7 +31667,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31704,7 +31682,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31719,7 +31697,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31734,7 +31712,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31749,7 +31727,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31764,7 +31742,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31779,7 +31757,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31794,7 +31772,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31809,7 +31787,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31824,7 +31802,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31839,22 +31817,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5373, - label = "Cd/H/NonDeS;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.000518, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31869,7 +31832,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31884,7 +31847,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31899,7 +31862,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31914,7 +31877,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31929,7 +31892,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31944,7 +31907,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31959,7 +31922,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31974,7 +31937,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -31989,7 +31952,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32004,7 +31967,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32019,7 +31982,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32034,7 +31997,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32049,7 +32012,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32064,7 +32027,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32079,7 +32042,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32094,7 +32057,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32109,7 +32072,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32124,7 +32087,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32139,7 +32102,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32154,7 +32117,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32169,7 +32132,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32184,7 +32147,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32199,7 +32162,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32214,7 +32177,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32229,7 +32192,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32244,7 +32207,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32259,7 +32222,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32274,7 +32237,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32289,7 +32252,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 5328, + label = "C/H/Cs2CS;Cd_rad/Ct", + kinetics = ArrheniusEP( + A = (0.000362, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (0.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32304,7 +32282,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32319,7 +32297,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32334,7 +32312,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32349,7 +32327,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32364,7 +32342,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32379,7 +32357,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32394,7 +32372,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32409,7 +32387,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32424,7 +32402,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32439,7 +32417,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32454,7 +32432,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32469,7 +32447,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32484,7 +32462,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32499,7 +32477,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32514,22 +32492,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5418, - label = "Cd/H/CS;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.00138, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (9.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32544,7 +32507,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32559,7 +32522,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32574,7 +32537,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32589,7 +32552,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32604,7 +32567,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32619,7 +32582,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32634,7 +32597,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32649,7 +32612,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32664,7 +32627,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32679,7 +32642,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32694,7 +32657,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32709,7 +32672,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32724,7 +32687,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32739,7 +32702,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32754,7 +32717,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32769,7 +32732,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32784,7 +32747,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32799,7 +32762,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32814,7 +32777,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32829,7 +32792,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32844,7 +32807,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32859,7 +32822,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32874,7 +32837,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32889,7 +32852,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32904,7 +32867,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32919,7 +32882,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32934,7 +32897,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32949,7 +32912,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32964,7 +32927,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32979,7 +32942,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 5373, + label = "Cd/H/NonDeS;Cd_rad/Ct", + kinetics = ArrheniusEP( + A = (0.000518, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -32994,7 +32972,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33009,7 +32987,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33024,7 +33002,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33039,7 +33017,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33054,7 +33032,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33069,7 +33047,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33084,7 +33062,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33099,7 +33077,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33114,7 +33092,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33129,7 +33107,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33144,7 +33122,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33159,7 +33137,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33174,7 +33152,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33189,22 +33167,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5463, - label = "C/H2/CdS;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.000567, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33219,7 +33182,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33234,7 +33197,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33249,7 +33212,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33264,7 +33227,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33279,7 +33242,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33294,7 +33257,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33309,7 +33272,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33324,7 +33287,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33339,7 +33302,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33354,7 +33317,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33369,7 +33332,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33384,7 +33347,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33399,7 +33362,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33414,7 +33377,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33429,7 +33392,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33444,7 +33407,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33459,7 +33422,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33474,7 +33437,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33489,7 +33452,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33504,7 +33467,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33519,7 +33482,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33534,7 +33497,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33549,7 +33512,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33564,7 +33527,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33579,7 +33542,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33594,7 +33557,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33609,7 +33572,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33624,7 +33587,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33639,7 +33602,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33654,7 +33617,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33669,7 +33632,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 5418, + label = "Cd/H/CS;Cd_rad/Ct", + kinetics = ArrheniusEP( + A = (0.00138, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (9.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33684,7 +33662,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33699,7 +33677,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33714,7 +33692,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33729,7 +33707,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33744,7 +33722,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33759,7 +33737,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33774,7 +33752,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33789,7 +33767,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33804,7 +33782,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33819,7 +33797,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33834,7 +33812,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33849,7 +33827,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33864,22 +33842,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5508, - label = "C/H/CSCsS;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.000379, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33894,7 +33857,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33909,7 +33872,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33924,7 +33887,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33939,7 +33902,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33954,7 +33917,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33969,7 +33932,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33984,7 +33947,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -33999,7 +33962,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34014,7 +33977,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34029,7 +33992,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34044,7 +34007,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34059,7 +34022,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34074,7 +34037,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34089,7 +34052,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34104,7 +34067,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34119,7 +34082,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34134,7 +34097,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34149,7 +34112,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34164,7 +34127,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34179,7 +34142,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34194,7 +34157,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34209,7 +34172,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34224,7 +34187,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34239,7 +34202,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34254,7 +34217,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34269,7 +34232,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34284,7 +34247,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34299,7 +34262,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34314,7 +34277,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34329,7 +34292,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34344,7 +34307,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34359,7 +34322,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 5463, + label = "C/H2/CdS;Cd_rad/Ct", + kinetics = ArrheniusEP( + A = (0.000567, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34374,7 +34352,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34389,7 +34367,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34404,7 +34382,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34419,7 +34397,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34434,7 +34412,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34449,7 +34427,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34464,7 +34442,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34479,7 +34457,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34494,7 +34472,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34509,7 +34487,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34524,7 +34502,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34539,22 +34517,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5553, - label = "C/H2/CSS;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.000856, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34569,7 +34532,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34584,7 +34547,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34599,7 +34562,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34614,7 +34577,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34629,7 +34592,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34644,7 +34607,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34659,7 +34622,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34674,7 +34637,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34689,7 +34652,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34704,7 +34667,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34719,7 +34682,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34734,7 +34697,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34749,7 +34712,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34764,7 +34727,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34779,7 +34742,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34794,7 +34757,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34809,7 +34772,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34824,7 +34787,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34839,7 +34802,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34854,7 +34817,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34869,7 +34832,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34884,7 +34847,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34899,7 +34862,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34914,7 +34877,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34929,7 +34892,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34944,7 +34907,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34959,7 +34922,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34974,7 +34937,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -34989,7 +34952,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35004,7 +34967,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35019,7 +34982,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35034,7 +34997,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35049,7 +35012,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35064,7 +35027,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 5508, + label = "C/H/CSCsS;Cd_rad/Ct", + kinetics = ArrheniusEP( + A = (0.000379, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35079,7 +35057,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35094,7 +35072,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35109,7 +35087,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35124,7 +35102,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35139,7 +35117,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35154,7 +35132,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35169,7 +35147,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35184,7 +35162,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35199,7 +35177,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35214,22 +35192,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5598, - label = "C/H/CSCsS;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.000735, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35244,7 +35207,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35259,7 +35222,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35274,7 +35237,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35289,7 +35252,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35304,7 +35267,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35319,7 +35282,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35334,7 +35297,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35349,7 +35312,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35364,7 +35327,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35379,7 +35342,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35394,7 +35357,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35409,7 +35372,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35424,7 +35387,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35439,7 +35402,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35454,7 +35417,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35469,7 +35432,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35484,7 +35447,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35499,7 +35462,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35514,7 +35477,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35529,7 +35492,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35544,7 +35507,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35559,7 +35522,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35574,7 +35537,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35589,7 +35552,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35604,7 +35567,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35619,7 +35582,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35634,7 +35597,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35649,7 +35612,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35664,7 +35627,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35679,7 +35642,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35694,7 +35657,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35709,7 +35672,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35724,7 +35687,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35739,7 +35702,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 5553, + label = "C/H2/CSS;Cd_rad/Ct", + kinetics = ArrheniusEP( + A = (0.000856, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35754,7 +35732,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35769,7 +35747,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35784,7 +35762,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35799,7 +35777,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35814,7 +35792,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35829,7 +35807,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35844,7 +35822,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35859,7 +35837,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35874,7 +35852,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35889,22 +35867,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5643, - label = "C/H2/CtS;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.000397, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35919,7 +35882,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35934,7 +35897,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35949,7 +35912,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35964,7 +35927,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35979,7 +35942,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -35994,7 +35957,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36009,7 +35972,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36024,7 +35987,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36039,7 +36002,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36054,7 +36017,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36069,7 +36032,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36084,7 +36047,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36099,7 +36062,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36114,7 +36077,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36129,7 +36092,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36144,7 +36107,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36159,7 +36122,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36174,7 +36137,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36189,7 +36152,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36204,7 +36167,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36219,7 +36182,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36234,7 +36197,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36249,7 +36212,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36264,7 +36227,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36279,7 +36242,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36294,7 +36257,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36309,7 +36272,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36324,7 +36287,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36339,7 +36302,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36354,7 +36317,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36369,7 +36332,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36384,7 +36347,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36399,7 +36362,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36414,7 +36377,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36429,7 +36392,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 5598, + label = "C/H/CSCsS;Cd_rad/Ct", + kinetics = ArrheniusEP( + A = (0.000735, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (1.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36444,7 +36422,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36459,7 +36437,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36474,7 +36452,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36489,7 +36467,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36504,7 +36482,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36519,7 +36497,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36534,7 +36512,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36549,7 +36527,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36564,22 +36542,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5688, - label = "C/H/CtCsS;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.000486, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (1.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36594,7 +36557,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36609,7 +36572,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36624,7 +36587,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36639,7 +36602,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36654,7 +36617,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36669,7 +36632,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36684,7 +36647,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36699,7 +36662,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36714,7 +36677,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36729,7 +36692,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36744,7 +36707,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36759,7 +36722,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36774,7 +36737,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36789,7 +36752,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36804,7 +36767,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36819,7 +36782,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36834,7 +36797,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36849,7 +36812,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36864,7 +36827,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36879,7 +36842,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36894,7 +36857,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36909,7 +36872,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36924,7 +36887,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36939,7 +36902,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36954,7 +36917,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36969,7 +36932,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36984,7 +36947,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -36999,7 +36962,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37014,7 +36977,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37029,7 +36992,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37044,7 +37007,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37059,7 +37022,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37074,7 +37037,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37089,7 +37052,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37104,7 +37067,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37119,7 +37082,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 5643, + label = "C/H2/CtS;Cd_rad/Ct", + kinetics = ArrheniusEP( + A = (0.000397, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (2.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37134,7 +37112,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37149,7 +37127,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37164,7 +37142,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37179,7 +37157,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37194,7 +37172,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37209,7 +37187,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37224,7 +37202,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37239,22 +37217,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5733, - label = "C/H2/CbS;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.000375, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37269,7 +37232,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37284,7 +37247,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37299,7 +37262,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37314,7 +37277,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37329,7 +37292,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37344,7 +37307,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37359,7 +37322,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37374,7 +37337,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37389,7 +37352,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37404,7 +37367,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37419,7 +37382,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37434,7 +37397,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37449,7 +37412,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37464,7 +37427,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37479,7 +37442,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37494,7 +37457,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37509,7 +37472,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37524,7 +37487,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37539,7 +37502,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37554,7 +37517,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37569,7 +37532,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37584,7 +37547,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37599,7 +37562,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37614,7 +37577,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37629,7 +37592,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37644,7 +37607,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37659,7 +37622,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37674,7 +37637,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37689,7 +37652,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37704,7 +37667,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37719,7 +37682,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37734,7 +37697,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37749,7 +37712,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37764,7 +37727,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37779,7 +37742,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37794,7 +37757,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37809,7 +37772,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 5688, + label = "C/H/CtCsS;Cd_rad/Ct", + kinetics = ArrheniusEP( + A = (0.000486, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (1.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37824,7 +37802,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37839,7 +37817,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37854,7 +37832,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37869,7 +37847,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37884,7 +37862,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37899,7 +37877,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37914,22 +37892,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5778, - label = "C/H/CbCsS;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.000212, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37944,7 +37907,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37959,7 +37922,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37974,7 +37937,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -37989,7 +37952,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38004,7 +37967,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38019,7 +37982,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38034,7 +37997,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38049,7 +38012,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38064,7 +38027,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38079,7 +38042,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38094,7 +38057,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38109,7 +38072,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38124,7 +38087,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38139,7 +38102,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38154,7 +38117,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38169,7 +38132,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38184,7 +38147,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38199,7 +38162,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38214,7 +38177,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38229,7 +38192,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38244,7 +38207,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38259,7 +38222,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38274,7 +38237,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38289,7 +38252,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38304,7 +38267,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38319,7 +38282,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38334,7 +38297,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38349,7 +38312,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38364,7 +38327,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38379,7 +38342,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38394,7 +38357,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38409,7 +38372,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38424,7 +38387,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38439,7 +38402,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38454,7 +38417,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38469,7 +38432,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38484,7 +38447,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38499,7 +38462,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 5733, + label = "C/H2/CbS;Cd_rad/Ct", + kinetics = ArrheniusEP( + A = (0.000375, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38514,7 +38492,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38529,7 +38507,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38544,7 +38522,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38559,7 +38537,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38574,7 +38552,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38589,22 +38567,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5823, - label = "CS_pri;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.00172, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (4.2, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38619,7 +38582,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38634,7 +38597,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38649,7 +38612,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38664,7 +38627,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38679,7 +38642,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38694,7 +38657,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38709,7 +38672,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38724,7 +38687,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38739,7 +38702,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38754,7 +38717,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38769,7 +38732,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38784,7 +38747,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38799,7 +38762,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38814,7 +38777,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38829,7 +38792,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38844,7 +38807,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38859,7 +38822,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38874,7 +38837,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38889,7 +38852,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38904,7 +38867,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38919,7 +38882,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38934,7 +38897,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38949,7 +38912,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38964,7 +38927,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38979,7 +38942,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -38994,7 +38957,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39009,7 +38972,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39024,7 +38987,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39039,7 +39002,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39054,7 +39017,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39069,7 +39032,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39084,7 +39047,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39099,7 +39062,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39114,7 +39077,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39129,7 +39092,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39144,7 +39107,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39159,7 +39122,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39174,7 +39137,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39189,7 +39152,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 5778, + label = "C/H/CbCsS;Cd_rad/Ct", + kinetics = ArrheniusEP( + A = (0.000212, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39204,7 +39182,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39219,7 +39197,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39234,7 +39212,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39249,7 +39227,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39264,22 +39242,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5868, - label = "CS/H/NonDeC;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.000699, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.5, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39294,7 +39257,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39309,7 +39272,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39324,7 +39287,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39339,7 +39302,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39354,7 +39317,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39369,7 +39332,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39384,7 +39347,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39399,7 +39362,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39414,7 +39377,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39429,7 +39392,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39444,7 +39407,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39459,7 +39422,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39474,7 +39437,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39489,7 +39452,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39504,7 +39467,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39519,7 +39482,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39534,7 +39497,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39549,7 +39512,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39564,7 +39527,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39579,7 +39542,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39594,7 +39557,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39609,7 +39572,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39624,7 +39587,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39639,7 +39602,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39654,7 +39617,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39669,7 +39632,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39684,7 +39647,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39699,7 +39662,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39714,7 +39677,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39729,7 +39692,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39744,7 +39707,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39759,7 +39722,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39774,7 +39737,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39789,7 +39752,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39804,7 +39767,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39819,7 +39782,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39834,7 +39797,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39849,7 +39812,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39864,7 +39827,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39879,7 +39842,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 5823, + label = "CS_pri;Cd_rad/Ct", + kinetics = ArrheniusEP( + A = (0.00172, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (4.2, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39894,7 +39872,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39909,7 +39887,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39924,7 +39902,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39939,22 +39917,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5913, - label = "CS/H/NonDeS;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.00068, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (2.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39969,7 +39932,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39984,7 +39947,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -39999,7 +39962,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40014,7 +39977,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40029,7 +39992,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40044,7 +40007,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40059,7 +40022,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40074,7 +40037,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40089,7 +40052,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40104,7 +40067,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40119,7 +40082,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40134,7 +40097,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40149,7 +40112,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40164,7 +40127,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40179,7 +40142,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40194,7 +40157,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40209,7 +40172,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40224,7 +40187,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40239,7 +40202,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40254,7 +40217,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40269,7 +40232,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40284,7 +40247,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40299,7 +40262,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40314,7 +40277,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40329,7 +40292,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40344,7 +40307,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40359,7 +40322,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40374,7 +40337,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40389,7 +40352,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40404,7 +40367,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40419,7 +40382,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40434,7 +40397,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40449,7 +40412,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40464,7 +40427,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40479,7 +40442,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40494,7 +40457,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40509,7 +40472,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40524,7 +40487,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40539,7 +40502,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40554,7 +40517,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40569,7 +40532,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 5868, + label = "CS/H/NonDeC;Cd_rad/Ct", + kinetics = ArrheniusEP( + A = (0.000699, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40584,7 +40562,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40599,7 +40577,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40614,22 +40592,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", -) - -entry( - index = 5958, - label = "CS/H/Cd;Cd_rad/Ct", - kinetics = ArrheniusEP( - A = (0.000598, 'cm^3/(mol*s)'), - n = 4.34, - alpha = 0, - E0 = (3.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40644,7 +40607,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40659,7 +40622,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40674,7 +40637,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40689,7 +40652,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40704,7 +40667,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40719,7 +40682,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40734,7 +40697,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40749,7 +40712,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40764,7 +40727,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40779,7 +40742,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40794,7 +40757,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40809,7 +40772,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40824,7 +40787,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40839,7 +40802,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40854,7 +40817,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40869,7 +40832,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40884,7 +40847,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40899,7 +40862,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40914,7 +40877,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40929,7 +40892,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40944,7 +40907,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40959,7 +40922,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40974,7 +40937,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -40989,7 +40952,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41004,7 +40967,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41019,7 +40982,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41034,7 +40997,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41049,7 +41012,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41064,7 +41027,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41079,7 +41042,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41094,7 +41057,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41109,7 +41072,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41124,7 +41087,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41139,7 +41102,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41154,7 +41117,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41169,7 +41132,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41184,7 +41147,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41199,7 +41162,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41214,7 +41177,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41229,7 +41192,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41244,7 +41207,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41259,52 +41222,52 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( index = 5913, - label = "CS/H/Ct;Cb_rad", + label = "CS/H/NonDeS;Cd_rad/Ct", kinetics = ArrheniusEP( - A = (0.00844, 'cm^3/(mol*s)'), + A = (0.00068, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (-4.7, 'kcal/mol'), + E0 = (2.6, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 5914, - label = "CS/H/Ct;Cd_Cdd_rad/H", + index = 5913, + label = "CS/H/Ct;Cb_rad", kinetics = ArrheniusEP( - A = (0.0189, 'cm^3/(mol*s)'), + A = (0.00844, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (12.8, 'kcal/mol'), + E0 = (-4.7, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) entry( - index = 6003, - label = "CS/H/Ct;Cd_rad/Ct", + index = 5914, + label = "CS/H/Ct;Cd_Cdd_rad/H", kinetics = ArrheniusEP( - A = (0.000719, 'cm^3/(mol*s)'), + A = (0.0189, 'cm^3/(mol*s)'), n = 4.34, alpha = 0, - E0 = (3, 'kcal/mol'), + E0 = (12.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41319,7 +41282,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41334,7 +41297,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41349,7 +41312,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41364,7 +41327,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41379,7 +41342,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41394,7 +41357,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41409,7 +41372,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41424,7 +41387,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41439,7 +41402,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41454,7 +41417,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41469,7 +41432,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41484,7 +41447,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41499,7 +41462,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41514,7 +41477,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41529,7 +41492,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41544,7 +41507,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41559,7 +41522,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41574,7 +41537,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41589,7 +41552,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41604,7 +41567,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41619,7 +41582,22 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + +entry( + index = 5958, + label = "CS/H/Cd;Cd_rad/Ct", + kinetics = ArrheniusEP( + A = (0.000598, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", ) @@ -41634,7 +41612,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -41649,7 +41627,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -41664,10 +41642,25 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) +entry( + index = 6003, + label = "CS/H/Ct;Cd_rad/Ct", + kinetics = ArrheniusEP( + A = (0.000719, 'cm^3/(mol*s)'), + n = 4.34, + alpha = 0, + E0 = (3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 9, + shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", +) + entry( index = 6003, label = "S_pri;C_rad/H/NonDeC", @@ -41679,7 +41672,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -41694,7 +41687,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -41709,7 +41702,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -41724,7 +41717,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -41739,7 +41732,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -41754,7 +41747,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -41769,7 +41762,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -41784,7 +41777,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -41799,7 +41792,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -41814,7 +41807,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -41829,7 +41822,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -41844,7 +41837,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -41859,7 +41852,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -41874,7 +41867,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -41889,7 +41882,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -41904,7 +41897,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -41919,7 +41912,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -41934,7 +41927,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -41949,7 +41942,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -41964,7 +41957,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -41979,7 +41972,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -41994,7 +41987,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42009,7 +42002,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42024,7 +42017,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42039,7 +42032,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42054,7 +42047,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42069,7 +42062,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42084,7 +42077,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42099,7 +42092,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42114,7 +42107,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42129,7 +42122,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42144,7 +42137,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42159,7 +42152,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42174,7 +42167,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42189,7 +42182,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42204,7 +42197,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42219,7 +42212,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42234,7 +42227,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42249,7 +42242,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42264,7 +42257,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42279,7 +42272,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42294,7 +42287,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42309,7 +42302,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42324,7 +42317,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42339,7 +42332,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42354,7 +42347,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42369,7 +42362,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42384,7 +42377,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42399,7 +42392,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42414,7 +42407,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42429,7 +42422,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42444,7 +42437,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42459,7 +42452,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42474,7 +42467,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42489,7 +42482,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42504,7 +42497,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42519,7 +42512,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42534,7 +42527,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42549,7 +42542,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42564,7 +42557,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42579,7 +42572,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42594,7 +42587,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42609,7 +42602,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42624,7 +42617,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42639,7 +42632,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42654,7 +42647,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42669,7 +42662,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42684,7 +42677,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42699,7 +42692,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42714,7 +42707,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42729,7 +42722,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42744,7 +42737,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42759,7 +42752,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42774,7 +42767,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42789,7 +42782,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42804,7 +42797,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42819,7 +42812,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42834,7 +42827,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42849,7 +42842,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42864,7 +42857,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42879,7 +42872,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42894,7 +42887,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42909,7 +42902,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42924,7 +42917,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42939,7 +42932,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42954,7 +42947,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42969,7 +42962,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42984,7 +42977,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -42999,7 +42992,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43014,7 +43007,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43029,7 +43022,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43044,7 +43037,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43059,7 +43052,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43074,7 +43067,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43089,7 +43082,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43104,7 +43097,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43119,7 +43112,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43134,7 +43127,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43149,7 +43142,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43164,7 +43157,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43179,7 +43172,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43194,7 +43187,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43209,7 +43202,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43224,7 +43217,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43239,7 +43232,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43254,7 +43247,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43269,7 +43262,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43284,7 +43277,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43299,7 +43292,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43314,7 +43307,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43329,7 +43322,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43344,7 +43337,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43359,7 +43352,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43374,7 +43367,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43389,7 +43382,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43404,7 +43397,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43419,7 +43412,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43434,7 +43427,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43449,7 +43442,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43464,7 +43457,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43479,7 +43472,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43494,7 +43487,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43509,7 +43502,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43524,7 +43517,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43539,7 +43532,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43554,7 +43547,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43569,7 +43562,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43584,7 +43577,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43599,7 +43592,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43614,7 +43607,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43629,7 +43622,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43644,7 +43637,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43659,7 +43652,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43674,7 +43667,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43689,7 +43682,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43704,7 +43697,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43719,7 +43712,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43734,7 +43727,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43749,7 +43742,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43764,7 +43757,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43779,7 +43772,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43794,7 +43787,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43809,7 +43802,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43824,7 +43817,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43839,7 +43832,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43854,7 +43847,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43869,7 +43862,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43884,7 +43877,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43899,7 +43892,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43914,7 +43907,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43929,7 +43922,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43944,7 +43937,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43959,7 +43952,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43974,7 +43967,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -43989,7 +43982,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44004,7 +43997,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44019,7 +44012,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44034,7 +44027,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44049,7 +44042,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44064,7 +44057,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44079,7 +44072,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44094,7 +44087,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44109,7 +44102,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44124,7 +44117,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44139,7 +44132,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44154,7 +44147,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44169,7 +44162,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44184,7 +44177,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44199,7 +44192,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44214,7 +44207,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44229,7 +44222,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44244,7 +44237,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44259,7 +44252,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44274,7 +44267,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44289,7 +44282,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44304,7 +44297,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44319,7 +44312,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44334,7 +44327,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44349,7 +44342,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44364,7 +44357,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44379,7 +44372,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44394,7 +44387,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44409,7 +44402,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44424,7 +44417,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44439,7 +44432,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44454,7 +44447,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44469,7 +44462,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44484,7 +44477,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44499,7 +44492,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44514,7 +44507,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44529,7 +44522,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44544,7 +44537,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44559,7 +44552,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44574,7 +44567,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44589,7 +44582,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44604,7 +44597,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44619,7 +44612,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44634,7 +44627,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44649,7 +44642,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44664,7 +44657,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44679,7 +44672,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44694,7 +44687,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44709,7 +44702,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44724,7 +44717,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44739,7 +44732,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44754,7 +44747,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44769,7 +44762,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44784,7 +44777,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44799,7 +44792,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44814,7 +44807,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44829,7 +44822,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44844,7 +44837,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44859,7 +44852,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44874,7 +44867,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44889,7 +44882,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44904,7 +44897,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44919,7 +44912,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44934,7 +44927,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44949,7 +44942,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44964,7 +44957,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44979,7 +44972,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -44994,7 +44987,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45009,7 +45002,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45024,7 +45017,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45039,7 +45032,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45054,7 +45047,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45069,7 +45062,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45084,7 +45077,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45099,7 +45092,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45114,7 +45107,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45129,7 +45122,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45144,7 +45137,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45159,7 +45152,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45174,7 +45167,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45189,7 +45182,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45204,7 +45197,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45219,7 +45212,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45234,7 +45227,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45249,7 +45242,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45264,7 +45257,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45279,7 +45272,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45294,7 +45287,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45309,7 +45302,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45324,7 +45317,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45339,7 +45332,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45354,7 +45347,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45369,7 +45362,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45384,7 +45377,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45399,7 +45392,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45414,7 +45407,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45429,7 +45422,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45444,7 +45437,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45459,7 +45452,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45474,7 +45467,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45489,7 +45482,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45504,7 +45497,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45519,7 +45512,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45534,7 +45527,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45549,7 +45542,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45564,7 +45557,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45579,7 +45572,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45594,7 +45587,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45609,7 +45602,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45624,7 +45617,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45639,7 +45632,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45654,7 +45647,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45669,7 +45662,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45684,7 +45677,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45699,7 +45692,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45714,7 +45707,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45729,7 +45722,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45744,7 +45737,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45759,7 +45752,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45774,7 +45767,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45789,7 +45782,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45804,7 +45797,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45819,7 +45812,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45834,7 +45827,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45849,7 +45842,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45864,7 +45857,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", ) @@ -45879,7 +45872,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) @@ -45894,7 +45887,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) @@ -45909,7 +45902,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) @@ -45924,7 +45917,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) @@ -45939,7 +45932,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) @@ -45954,7 +45947,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) @@ -45969,7 +45962,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) @@ -45984,7 +45977,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) @@ -45999,7 +45992,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) @@ -46014,7 +46007,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) @@ -46029,7 +46022,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) @@ -46044,7 +46037,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) @@ -46059,7 +46052,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) @@ -46074,7 +46067,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) @@ -46089,7 +46082,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) @@ -46104,7 +46097,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) @@ -46119,7 +46112,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) @@ -46134,7 +46127,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) @@ -46149,7 +46142,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) @@ -46164,7 +46157,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) @@ -46179,7 +46172,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) @@ -46194,7 +46187,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) @@ -46209,7 +46202,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) @@ -46224,7 +46217,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) @@ -46239,7 +46232,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) @@ -46254,7 +46247,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) @@ -46269,7 +46262,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) @@ -46284,7 +46277,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) @@ -46299,7 +46292,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) @@ -46314,7 +46307,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) @@ -46329,7 +46322,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) @@ -46344,7 +46337,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) @@ -46359,7 +46352,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) @@ -46374,7 +46367,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) @@ -46389,7 +46382,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) @@ -46404,7 +46397,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", ) @@ -46419,9 +46412,12 @@ Tmin = (500, 'K'), Tmax = (2500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CBS-QB3 (RRHO), SSM""", - longDesc = """SSM CBS-QB3 calculations for propargyl + vinylalcohol (RRHO approximation)""", + longDesc = +u""" +SSM CBS-QB3 calculations for propargyl + vinylalcohol (RRHO approximation) +""", ) entry( @@ -46435,9 +46431,12 @@ Tmin = (500, 'K'), Tmax = (2500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CBS-QB3 (RRHO), SSM""", - longDesc = """SSM CBS-QB3 calculations for propargyl + vinylalcohol (RRHO approximation)""", + longDesc = +u""" +SSM CBS-QB3 calculations for propargyl + vinylalcohol (RRHO approximation) +""", ) entry( @@ -46451,11 +46450,13 @@ Tmin = (295, 'K'), Tmax = (600, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""NIST SSM""", - longDesc = """ + longDesc = +u""" NIST CH3CHO + OH = CH3CO + H2O rate coefficient ref: DOI: 10.1016/S0082-0784(96)80252-9 -Most estimates seem to be ~ 3E+12 for 200-350 K range""", +Most estimates seem to be ~ 3E+12 for 200-350 K range +""", ) entry( @@ -46469,12 +46470,13 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CCSD(T)/CBS//M08-HX/maug-cc-pVTZ MSTOR""", - longDesc = """ + longDesc = +u""" ref: Role of conformational structures and torsional anharmonicity in controlling chemical reaction rates and relative yields: butanal + HO2 reactions -Refitted from four parameter fits to three parameters fits, +Refitted from four parameter fits to three parameters fits, """, ) @@ -46489,12 +46491,13 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CCSD(T)/CBS//M08-HX/maug-cc-pVTZ MSTOR""", - longDesc = """ + longDesc = +u""" ref: Role of conformational structures and torsional anharmonicity in controlling chemical reaction rates and relative yields: butanal + HO2 reactions -Refitted from four parameter fits to three parameters fits, +Refitted from four parameter fits to three parameters fits, """, ) @@ -46509,12 +46512,13 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CCSD(T)/CBS//M08-HX/maug-cc-pVTZ MSTOR""", - longDesc = """ + longDesc = +u""" ref: Role of conformational structures and torsional anharmonicity in controlling chemical reaction rates and relative yields: butanal + HO2 reactions -Refitted from four parameter fits to three parameters fits, +Refitted from four parameter fits to three parameters fits, """, ) @@ -46529,13 +46533,14 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Same as C_rad/H/Cs\H2\CO/Cs H2O2""", - longDesc = """ + longDesc = +u""" CCSD(T)/CBS//M08-HX/maug-cc-pVTZ MSTOR. ref: Role of conformational structures and torsional anharmonicity in controlling chemical reaction rates and relative yields: butanal + HO2 reactions -Refitted from four parameter fits to three parameters fits, +Refitted from four parameter fits to three parameters fits, """, ) @@ -46550,11 +46555,13 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CCSD(T)/6-311++G(d,p)""", - longDesc = """ + longDesc = +u""" Kinetics of Hydrogen Abstraction Reactions of Butene Isomers by OH Radical -s-allylic site from 1-Butene + OH ref: DOI: 10.1021/jp1062786""", +s-allylic site from 1-Butene + OH ref: DOI: 10.1021/jp1062786 +""", ) entry( @@ -46568,11 +46575,13 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CCSD(T)/6-311++G(d,p)""", - longDesc = """ + longDesc = +u""" Kinetics of Hydrogen Abstraction Reactions of Butene Isomers by OH Radical -p-allylic site of 2-butene ref: DOI: 10.1021/jp1062786""", +p-allylic site of 2-butene ref: DOI: 10.1021/jp1062786 +""", ) entry( @@ -46586,10 +46595,12 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CCSD(T)/6-311++G(d,p)""", - longDesc = """ + longDesc = +u""" Kinetics of Hydrogen Abstraction Reactions of Butene Isomers by OH Radical -p-allylic site of iso-butene ref: DOI: 10.1021/jp1062786""", +p-allylic site of iso-butene ref: DOI: 10.1021/jp1062786 +""", ) diff --git a/input/kinetics/families/H_Abstraction/training/dictionary.txt b/input/kinetics/families/H_Abstraction/training/dictionary.txt index 2e97fac2bc..10241435a0 100644 --- a/input/kinetics/families/H_Abstraction/training/dictionary.txt +++ b/input/kinetics/families/H_Abstraction/training/dictionary.txt @@ -1,81 +1,53 @@ -C3H6 -1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {3,D} {7,S} -3 C u0 p0 c0 {2,D} {8,S} {9,S} -4 *2 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} +CH2CH2OH_p +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 O u0 p2 c0 {1,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} -C3H6-2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 *1 C u0 p0 c0 {1,S} {3,D} {7,S} -3 C u0 p0 c0 {2,D} {8,S} {9,S} +CH3CO_p +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u0 p2 c0 {2,D} + +CH4b +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 *2 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -C3H6-3 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {3,D} {7,S} -3 *1 C u0 p0 c0 {2,D} {8,S} {9,S} +CH3SH_r1 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 S u0 p2 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 *2 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} +6 *2 H u0 p0 c0 {2,S} -C3H7 +C4H9-3 multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -3 *3 C u1 p0 c0 {1,S} {2,S} {10,S} -4 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 *3 C u1 p0 c0 {1,S} {12,S} {13,S} 5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} - -C3H5 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,D} {4,S} -2 *3 C u1 p0 c0 {1,S} {5,S} {6,S} -3 C u0 p0 c0 {1,D} {7,S} {8,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} - -C3H5-2 -multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {3,D} {7,S} {8,S} -3 *3 C u1 p0 c0 {1,S} {2,D} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} - -vC3H5 -multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {3,D} -2 H u0 p0 c0 {1,S} -3 C u0 p0 c0 {1,D} {4,S} {5,S} -4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} C4H9O multiplicity 2 @@ -94,328 +66,413 @@ multiplicity 2 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} -C4H7O-6 +SH_p1 multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {2,S} {10,D} -4 *3 C u1 p0 c0 {1,S} {11,S} {12,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 O u0 p2 c0 {3,D} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} - -C3H8 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 *2 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} +1 *1 S u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} -C3H8b -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 *2 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} +C4H5-5 +multiplicity 2 +1 C u0 p0 c0 {2,T} {5,S} +2 C u0 p0 c0 {1,T} {3,S} +3 *3 C u1 p0 c0 {2,S} {4,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} -C5H9O +C4H7O2 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -4 C u0 p0 c0 {1,S} {5,S} {13,D} -5 *3 C u1 p0 c0 {4,S} {14,S} {15,S} -6 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +4 *3 C u1 p0 c0 {3,S} {6,S} {13,S} +5 O u0 p2 c0 {1,S} {3,S} +6 O u0 p2 c0 {2,S} {4,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} -13 O u0 p2 c0 {4,D} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} - -C4H9O-3 -multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} -2 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} -3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} -4 *3 C u1 p0 c0 {1,S} {2,S} {13,S} -5 O u0 p2 c0 {2,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -C4H9O-9 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 *3 C u1 p0 c0 {1,S} {12,S} {13,S} -5 O u0 p2 c0 {1,S} {14,S} +CH3CH2OOH_p +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 O u0 p2 c0 {1,S} {4,S} +4 O u0 p2 c0 {3,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} + +C4H6-5 +1 C u0 p0 c0 {2,D} {3,D} +2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {4,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 *2 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} -C4H9O-8 +C4H5-4 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {4,S} {5,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 *3 C u1 p0 c0 {2,S} {12,S} {13,S} -5 O u0 p2 c0 {2,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} +1 *3 C u1 p0 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,D} +3 C u0 p0 c0 {2,D} {4,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} -C4H7O +C4H4 +1 C u0 p0 c0 {2,T} {5,S} +2 C u0 p0 c0 {1,T} {4,S} +3 C u0 p0 c0 {4,D} {6,S} {7,S} +4 *1 C u0 p0 c0 {2,S} {3,D} {8,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *2 H u0 p0 c0 {4,S} + +vC3H5 multiplicity 2 -1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} -3 *3 C u1 p0 c0 {1,S} {2,S} {4,S} -4 C u0 p0 c0 {3,S} {11,D} {12,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 O u0 p2 c0 {4,D} -12 H u0 p0 c0 {4,S} +1 *1 C u1 p0 c0 {2,S} {3,D} +2 H u0 p0 c0 {1,S} +3 C u0 p0 c0 {1,D} {4,S} {5,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} -C4H7O-3 +OH_p23 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 *3 C u1 p0 c0 {2,S} {12,D} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 O u0 p2 c0 {4,D} +1 *3 O u1 p2 c0 {2,S} +2 *2 H u0 p0 c0 {1,S} -CH2O -1 *1 C u0 p0 c0 {2,D} {3,S} {4,S} +NO3_p +multiplicity 2 +1 N u0 p0 c+1 {2,D} {3,S} {4,S} 2 O u0 p2 c0 {1,D} -3 *2 H u0 p0 c0 {1,S} +3 *1 O u1 p2 c0 {1,S} +4 O u0 p3 c-1 {1,S} + +C3H6-3 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *1 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 *2 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C3H6-2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} 4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *2 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} -CH2O_p -1 *3 C u0 p0 c0 {2,D} {3,S} {4,S} -2 O u0 p2 c0 {1,D} -3 *1 H u0 p0 c0 {1,S} +C2H4O +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,D} {7,S} +3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u0 p2 c0 {2,D} +7 *2 H u0 p0 c0 {2,S} -C4H9O-2 +NH2b multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} -3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} -4 *3 C u1 p0 c0 {1,S} {3,S} {13,S} -5 O u0 p2 c0 {2,S} {14,S} +1 *3 N u1 p1 c0 {2,S} {3,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +O2 +multiplicity 3 +1 *3 O u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} + +C7H8-4 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 *1 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 *2 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} + +C3H4 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {7,S} +4 *2 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} + +C4H7O-5 +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,S} {11,D} +4 *3 C u1 p0 c0 {2,S} {3,S} {12,S} +5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 O u0 p2 c0 {3,D} +12 H u0 p0 c0 {4,S} + +C3H5O-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 *3 O u1 p2 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C5H9-2 +multiplicity 2 +1 C u0 p0 c0 {2,D} {8,S} {9,S} +2 C u0 p0 c0 {1,D} {3,S} {10,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +4 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +5 *1 C u1 p0 c0 {3,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} -C4H7O-2 +C4H7O-6 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {4,D} {10,S} -4 C u0 p0 c0 {3,D} {11,S} {12,S} +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {10,D} +4 *3 C u1 p0 c0 {1,S} {11,S} {12,S} 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 *3 O u1 p2 c0 {4,S} +10 O u0 p2 c0 {3,D} +11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} -C4H9O-7 +C4H9O-13 multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} -4 *3 C u1 p0 c0 {1,S} {3,S} {5,S} -5 O u0 p2 c0 {4,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 H u0 p0 c0 {1,S} +6 *3 O u1 p2 c0 {3,S} +7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} -C4H9O-6 +C4H9O-12 multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} -4 *3 C u1 p0 c0 {1,S} {3,S} {13,S} -5 O u0 p2 c0 {1,S} {14,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 *3 C u1 p0 c0 {1,S} {12,S} {13,S} +5 O u0 p2 c0 {2,S} {14,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} -C4H9O-5 +C4H7O-3 multiplicity 2 1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} 2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} 3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 *3 C u1 p0 c0 {2,S} {12,S} {13,S} -5 O u0 p2 c0 {1,S} {14,S} +4 *3 C u1 p0 c0 {2,S} {12,D} +5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} +12 O u0 p2 c0 {4,D} -C4H9O-4 +C4H7O-2 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -4 *3 C u1 p0 c0 {2,S} {5,S} {13,S} -5 O u0 p2 c0 {4,S} {14,S} +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} +11 *3 O u1 p2 c0 {4,S} +12 H u0 p0 c0 {4,S} -C5H10O-3 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} -3 *1 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} -4 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +C2H3_p +multiplicity 2 +1 C u1 p0 c0 {2,D} {3,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +CH4 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +HSS_p1 +multiplicity 2 +1 *1 S u1 p2 c0 {2,S} +2 S u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} + +C2H5O-3 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 *3 C u1 p0 c0 {3,S} {7,S} {8,S} +3 O u0 p2 c0 {1,S} {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C9H12 +1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {13,S} +3 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {5,B} {9,B} +5 C u0 p0 c0 {4,B} {6,B} {17,S} +6 C u0 p0 c0 {5,B} {7,B} {18,S} +7 C u0 p0 c0 {6,B} {8,B} {19,S} +8 C u0 p0 c0 {7,B} {9,B} {20,S} +9 C u0 p0 c0 {4,B} {8,B} {21,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 *2 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} + +C5H10O +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 *1 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} 5 C u0 p0 c0 {1,S} {4,S} {16,D} 6 H u0 p0 c0 {1,S} -7 *2 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} +13 *2 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {4,S} 16 O u0 p2 c0 {5,D} -H2O2 -1 *1 O u0 p2 c0 {2,S} {3,S} -2 O u0 p2 c0 {1,S} {4,S} -3 *2 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {2,S} - -H2O2_p13 -1 *1 O u0 p2 c0 {2,S} {3,S} -2 O u0 p2 c0 {1,S} {4,S} -3 *3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {2,S} - -C4H7O-5 -multiplicity 2 -1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {4,S} {11,D} -4 *3 C u1 p0 c0 {2,S} {3,S} {12,S} -5 H u0 p0 c0 {1,S} +C4H10O-12 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 O u0 p2 c0 {2,S} {15,S} 6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 O u0 p2 c0 {3,D} +9 *2 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} -C4H9O-13 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +C4H10O-13 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} 4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} -5 H u0 p0 c0 {1,S} -6 *3 O u1 p2 c0 {3,S} +5 *1 O u0 p2 c0 {2,S} {15,S} +6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} +15 *2 H u0 p0 c0 {5,S} -C4H9O-12 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +C4H10O-10 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} 2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} 3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 *3 C u1 p0 c0 {1,S} {12,S} {13,S} -5 O u0 p2 c0 {2,S} {14,S} -6 H u0 p0 c0 {1,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 O u0 p2 c0 {2,S} {15,S} +6 *2 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} @@ -423,75 +480,104 @@ multiplicity 2 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} -C4H9O-11 -multiplicity 2 +C4H10O-11 1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -4 *3 C u1 p0 c0 {1,S} {5,S} {13,S} -5 O u0 p2 c0 {4,S} {14,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 O u0 p2 c0 {2,S} {15,S} 6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} +7 *2 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} -C4H9O-10 -multiplicity 2 -1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} -4 *3 C u1 p0 c0 {1,S} {2,S} {3,S} -5 O u0 p2 c0 {1,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} +C6H6 +1 *1 C u0 p0 c0 {2,B} {6,B} {8,S} +2 C u0 p0 c0 {1,B} {3,B} {9,S} +3 C u0 p0 c0 {2,B} {4,B} {10,S} +4 C u0 p0 c0 {3,B} {5,B} {11,S} +5 C u0 p0 c0 {4,B} {6,B} {12,S} +6 C u0 p0 c0 {1,B} {5,B} {7,S} +7 H u0 p0 c0 {6,S} +8 *2 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} + +C9H7-2 +multiplicity 2 +1 C u0 p0 c0 {2,B} {5,S} {8,B} +2 C u0 p0 c0 {1,B} {3,B} {12,S} +3 C u0 p0 c0 {2,B} {4,B} {11,S} +4 C u0 p0 c0 {3,B} {6,B} {10,S} +5 C u0 p0 c0 {1,S} {9,D} {14,S} +6 C u0 p0 c0 {4,B} {8,B} {13,S} +7 C u0 p0 c0 {9,D} {15,S} {16,S} +8 *3 C u1 p0 c0 {1,B} {6,B} +9 C u0 p0 c0 {5,D} {7,D} +10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} -C3H5O-2 +CH3O +multiplicity 2 +1 *3 C u1 p0 c0 {2,S} {3,S} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +H +multiplicity 2 +1 *3 H u1 p0 c0 + +C2H5O multiplicity 2 1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {3,D} {7,S} -3 C u0 p0 c0 {2,D} {8,S} {9,S} +2 *3 C u1 p0 c0 {1,S} {3,S} {7,S} +3 O u0 p2 c0 {2,S} {8,S} 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {2,S} -8 *3 O u1 p2 c0 {3,S} -9 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} -C4H8O-5 -1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} -4 C u0 p0 c0 {1,S} {3,S} {13,D} -5 *2 H u0 p0 c0 {1,S} +C4H10 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} +9 *2 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 O u0 p2 c0 {4,D} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} -C4H8O-2 -1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +C4H8-2 +1 *1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} 3 C u0 p0 c0 {1,S} {4,D} {11,S} -4 C u0 p0 c0 {3,D} {5,S} {12,S} -5 *1 O u0 p2 c0 {4,S} {13,S} +4 C u0 p0 c0 {2,S} {3,D} {12,S} +5 *2 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {2,S} @@ -499,218 +585,20 @@ C4H8O-2 10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} -13 *2 H u0 p0 c0 {5,S} -C4H8O-3 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 *1 C u0 p0 c0 {2,S} {12,D} {13,S} +C4H8-3 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 *1 C u0 p0 c0 {1,S} {4,D} {11,S} +4 C u0 p0 c0 {2,S} {3,D} {12,S} 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 O u0 p2 c0 {4,D} -13 *2 H u0 p0 c0 {4,S} - -HO2 -multiplicity 2 -1 O u0 p2 c0 {2,S} {3,S} -2 O u1 p2 c0 {1,S} -3 H u0 p0 c0 {1,S} - -HO2_r12 -multiplicity 2 -1 *1 O u0 p2 c0 {2,S} {3,S} -2 O u1 p2 c0 {1,S} -3 *2 H u0 p0 c0 {1,S} - -HO2_r3 -multiplicity 2 -1 O u0 p2 c0 {2,S} {3,S} -2 *3 O u1 p2 c0 {1,S} -3 H u0 p0 c0 {1,S} - -C4H10O -1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} -4 *1 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} -5 O u0 p2 c0 {3,S} {15,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 *2 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} - -C4H8O-6 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 *1 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} -4 C u0 p0 c0 {1,S} {3,S} {13,D} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 *2 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 O u0 p2 c0 {4,D} - -CH4O2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 O u0 p2 c0 {1,S} {3,S} -3 *1 O u0 p2 c0 {2,S} {7,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 *2 H u0 p0 c0 {3,S} - -C4H8O-4 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 *1 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} -4 C u0 p0 c0 {1,S} {3,S} {13,D} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 *2 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 O u0 p2 c0 {4,D} - -C3H5O -multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 *3 C u1 p0 c0 {1,S} {3,S} {7,S} -3 C u0 p0 c0 {2,S} {8,D} {9,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 O u0 p2 c0 {3,D} -9 H u0 p0 c0 {3,S} - -C4H10O-12 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} -2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} -3 *1 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} -5 O u0 p2 c0 {2,S} {15,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 *2 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} - -C4H10O-13 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} -2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} -5 *1 O u0 p2 c0 {2,S} {15,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 *2 H u0 p0 c0 {5,S} - -C4H10O-10 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} -2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} -5 O u0 p2 c0 {2,S} {15,S} -6 *2 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} - -C4H10O-11 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} -2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} -5 O u0 p2 c0 {2,S} {15,S} -6 H u0 p0 c0 {1,S} -7 *2 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} - -C4H8 -1 *1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {2,S} {4,D} -4 C u0 p0 c0 {3,D} {11,S} {12,S} -5 *2 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} - -C4H8-2 -1 *1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {4,D} {11,S} -4 C u0 p0 c0 {2,S} {3,D} {12,S} -5 *2 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} - -C4H8-3 -1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -3 *1 C u0 p0 c0 {1,S} {4,D} {11,S} -4 C u0 p0 c0 {2,S} {3,D} {12,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 *2 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 *2 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} C4H8-4 1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} @@ -768,220 +656,17 @@ C4H8-7 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} -pC4H7 -multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} -5 C u0 p0 c0 {4,S} {6,D} {9,S} -6 C u0 p0 c0 {5,D} {10,S} {11,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {6,S} - -aC4H7 -multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 C u0 p0 c0 {1,S} {5,D} {7,S} -5 C u0 p0 c0 {4,D} {6,S} {8,S} -6 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {6,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {6,S} - -C5H9O-3 -multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} -4 C u0 p0 c0 {1,S} {3,S} {13,D} -5 *3 C u1 p0 c0 {1,S} {14,S} {15,S} +C3H6O-3 +1 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {10,D} +4 *2 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 O u0 p2 c0 {4,D} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} - -C4H8O -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 C u0 p0 c0 {1,S} {12,D} {13,S} -5 *2 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 O u0 p2 c0 {4,D} -13 H u0 p0 c0 {4,S} - -C3H6O -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,D} {10,S} -4 *2 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 O u0 p2 c0 {3,D} -10 H u0 p0 c0 {3,S} - -H -multiplicity 2 -1 *3 H u1 p0 c0 - -C5H9O-2 -multiplicity 2 -1 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} -2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} -3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} -4 *3 C u1 p0 c0 {1,S} {2,S} {5,S} -5 C u0 p0 c0 {3,S} {4,S} {15,D} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 O u0 p2 c0 {5,D} - -C5H10O-2 -1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -4 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} -5 C u0 p0 c0 {1,S} {4,S} {16,D} -6 *2 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 O u0 p2 c0 {5,D} - -C4H7 -multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {3,D} {4,S} -3 C u0 p0 c0 {2,D} {8,S} {9,S} -4 *3 C u1 p0 c0 {2,S} {10,S} {11,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} - -C4H7-2 -multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {3,D} {8,S} -3 C u0 p0 c0 {2,D} {4,S} {9,S} -4 *3 C u1 p0 c0 {3,S} {10,S} {11,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} - -C4H7-3 -multiplicity 2 -1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {4,D} {11,S} -4 *3 C u1 p0 c0 {2,S} {3,D} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} - -C4H7-4 -multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *3 C u1 p0 c0 {1,S} {3,S} {8,S} -3 C u0 p0 c0 {2,S} {4,D} {9,S} -4 C u0 p0 c0 {3,D} {10,S} {11,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} - -C4H7-5 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {4,D} {10,S} -4 *3 C u1 p0 c0 {3,D} {11,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} - -aC4H9 -multiplicity 2 -1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {3,D} {10,S} -3 C u0 p0 c0 {2,D} {4,S} {11,S} -4 *1 C u1 p0 c0 {3,S} {5,S} {6,S} -5 H u0 p0 c0 {4,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} - -C5H10O -1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -4 *1 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} -5 C u0 p0 c0 {1,S} {4,S} {16,D} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 *2 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 O u0 p2 c0 {5,D} +10 O u0 p2 c0 {3,D} C3H6O-2 1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} @@ -995,71 +680,34 @@ C3H6O-2 9 H u0 p0 c0 {3,S} 10 *2 H u0 p0 c0 {4,S} -C3H6O-3 -1 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {2,S} {10,D} -4 *2 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 O u0 p2 c0 {3,D} - -C2H6 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 *2 H u0 p0 c0 {1,S} +C3H5-4 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *3 C u1 p0 c0 {2,D} {8,S} 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} -C2H5 +CH3_p23 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *3 C u1 p0 c0 {1,S} {6,S} {7,S} +1 *3 C u1 p0 c0 {2,S} {3,S} {4,S} +2 *2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -C2H5b +C3H5-2 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *1 C u1 p0 c0 {1,S} {6,S} {7,S} -3 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,D} {7,S} {8,S} +3 *3 C u1 p0 c0 {1,S} {2,D} 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {2,S} - -C2H4 -1 *1 C u0 p0 c0 {2,D} {3,S} {4,S} -2 C u0 p0 c0 {1,D} {5,S} {6,S} -3 *2 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} - -C2H3 -multiplicity 2 -1 C u0 p0 c0 {2,D} {3,S} {4,S} -2 *3 C u1 p0 c0 {1,D} {5,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} - -C2H3_p -multiplicity 2 -1 C u1 p0 c0 {2,D} {3,S} -2 C u0 p0 c0 {1,D} {4,S} {5,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} C3H5O-3 multiplicity 2 @@ -1073,64 +721,42 @@ multiplicity 2 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} -C4H10O-4 -1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} -3 *1 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} -4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} -5 O u0 p2 c0 {3,S} {15,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 *2 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} +N2H3 +multiplicity 2 +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *1 N u1 p1 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} -C4H10O-5 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -4 *1 C u0 p0 c0 {2,S} {9,S} {13,S} {14,S} -5 O u0 p2 c0 {1,S} {15,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 *2 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} +CH3_p1 +multiplicity 2 +1 *1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} -C4H10O-6 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 *1 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} -5 O u0 p2 c0 {1,S} {15,S} +CH2CCH2CH3 +multiplicity 2 +1 C u0 p0 c0 {2,D} {5,S} {6,S} +2 *1 C u1 p0 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} -7 *2 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} -C4H10O-7 -1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +C5H12-2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} 3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} -5 O u0 p2 c0 {1,S} {15,S} -6 *2 H u0 p0 c0 {1,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 *2 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} @@ -1140,48 +766,22 @@ C4H10O-7 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} -C4H10O-2 -1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 *1 C u0 p0 c0 {1,S} {4,S} {6,S} {9,S} -3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} -4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} -5 O u0 p2 c0 {3,S} {15,S} -6 *2 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} - -C4H10O-3 -1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} -4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} -5 O u0 p2 c0 {3,S} {15,S} -6 *2 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} - -H2 -1 *1 H u0 p0 c0 {2,S} -2 *2 H u0 p0 c0 {1,S} +OH +multiplicity 2 +1 *3 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} -H2_p -1 *2 H u0 p0 c0 {2,S} -2 *3 H u0 p0 c0 {1,S} +C3H3 +multiplicity 2 +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {3,D} +3 *3 C u1 p0 c0 {2,D} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} CH3O2 multiplicity 2 @@ -1192,161 +792,350 @@ multiplicity 2 5 H u0 p0 c0 {1,S} 6 *3 O u1 p2 c0 {2,S} -OH +HSS_r12 multiplicity 2 -1 *3 O u1 p2 c0 {2,S} -2 H u0 p0 c0 {1,S} +1 *1 S u0 p2 c0 {2,S} {3,S} +2 S u1 p2 c0 {1,S} +3 *2 H u0 p0 c0 {1,S} -OH_p1 +C10H7-2 multiplicity 2 -1 *1 O u1 p2 c0 {2,S} -2 H u0 p0 c0 {1,S} +1 *3 C u1 p0 c0 {2,B} {3,B} +2 C u0 p0 c0 {1,B} {6,B} {11,S} +3 C u0 p0 c0 {1,B} {9,B} {12,S} +4 C u0 p0 c0 {5,B} {7,B} {15,S} +5 C u0 p0 c0 {4,B} {8,B} {16,S} +6 C u0 p0 c0 {2,B} {10,B} {13,S} +7 C u0 p0 c0 {4,B} {10,B} {14,S} +8 C u0 p0 c0 {5,B} {9,B} {17,S} +9 C u0 p0 c0 {3,B} {8,B} {10,B} +10 C u0 p0 c0 {6,B} {7,B} {9,B} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} -OH_p23 -multiplicity 2 -1 *3 O u1 p2 c0 {2,S} -2 *2 H u0 p0 c0 {1,S} +C10H8 +1 C u0 p0 c0 {2,B} {8,B} {11,S} +2 C u0 p0 c0 {1,B} {5,B} {12,S} +3 C u0 p0 c0 {4,B} {6,B} {15,S} +4 C u0 p0 c0 {3,B} {7,B} {16,S} +5 *1 C u0 p0 c0 {2,B} {9,B} {13,S} +6 C u0 p0 c0 {3,B} {9,B} {14,S} +7 C u0 p0 c0 {4,B} {10,B} {17,S} +8 C u0 p0 c0 {1,B} {10,B} {18,S} +9 C u0 p0 c0 {5,B} {6,B} {10,B} +10 C u0 p0 c0 {7,B} {8,B} {9,B} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 *2 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} -C4H10O-8 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 *1 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} -5 O u0 p2 c0 {1,S} {15,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 *2 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} +C4H8O2 +1 *1 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 O u0 p2 c0 {1,S} {4,S} +6 O u0 p2 c0 {2,S} {3,S} +7 *2 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -C4H10O-9 +CH2CHO_p +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 C u0 p0 c0 {1,S} {5,D} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 O u0 p2 c0 {2,D} +6 H u0 p0 c0 {2,S} + +C3H8b 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} 2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} 3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} -5 O u0 p2 c0 {1,S} {15,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} 6 *2 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -H2O -1 *1 O u0 p2 c0 {2,S} {3,S} -2 *2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} +C10H8-2 +1 *1 C u0 p0 c0 {2,B} {8,B} {11,S} +2 C u0 p0 c0 {1,B} {5,B} {12,S} +3 C u0 p0 c0 {4,B} {6,B} {15,S} +4 C u0 p0 c0 {3,B} {7,B} {16,S} +5 C u0 p0 c0 {2,B} {9,B} {13,S} +6 C u0 p0 c0 {3,B} {9,B} {14,S} +7 C u0 p0 c0 {4,B} {10,B} {17,S} +8 C u0 p0 c0 {1,B} {10,B} {18,S} +9 C u0 p0 c0 {5,B} {6,B} {10,B} +10 C u0 p0 c0 {7,B} {8,B} {9,B} +11 *2 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} -H2O_p -1 *3 O u0 p2 c0 {2,S} {3,S} -2 *2 H u0 p0 c0 {1,S} +CH4O +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 *2 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +C2H5b +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u1 p0 c0 {1,S} {6,S} {7,S} 3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} -C4H7O-4 +C6H11 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {4,S} {10,D} -4 *3 C u1 p0 c0 {3,S} {11,S} {12,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {6,S} {15,S} {16,S} +6 *3 C u1 p0 c0 {4,S} {5,S} {17,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 O u0 p2 c0 {3,D} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} - -NH2 -multiplicity 2 -1 *3 N u1 p1 c0 {2,S} {3,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} -CH3CHNH_1 +C3H6 1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} 2 C u0 p0 c0 {1,S} {3,D} {7,S} -3 N u0 p1 c0 {2,D} {8,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} 4 *2 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} -CH3CHNH_2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {3,D} {7,S} -3 *1 N u0 p1 c0 {2,D} {8,S} +C3H7 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *3 C u1 p0 c0 {1,S} {2,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} + +HCO_r3 +multiplicity 2 +1 *3 C u1 p0 c0 {2,S} {3,D} +2 H u0 p0 c0 {1,S} +3 O u0 p2 c0 {1,D} + +C3H5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *3 C u1 p0 c0 {1,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} 4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 *2 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} -N2H4 -1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} -2 N u0 p1 c0 {1,S} {5,S} {6,S} +ipC4H9 +multiplicity 2 +1 *1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} + +CH3SH_r2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 S u0 p2 c0 {1,S} {6,S} 3 *2 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} -CH3CH2NH2_1 -1 N u0 p1 c0 {2,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} -3 *1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -4 H u0 p0 c0 {1,S} +HONO_p +1 *3 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {3,D} +3 O u0 p2 c0 {2,D} +4 *2 H u0 p0 c0 {1,S} + +H2_p +1 *2 H u0 p0 c0 {2,S} +2 *3 H u0 p0 c0 {1,S} + +C5H9O2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +4 *3 C u1 p0 c0 {2,S} {13,S} {14,S} +5 C u0 p0 c0 {6,S} {15,S} {16,D} +6 O u0 p2 c0 {3,S} {5,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 O u0 p2 c0 {5,D} + +C3H8 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 *2 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} -8 *2 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} -CH3CH2NH2_2 -1 N u0 p1 c0 {2,S} {4,S} {5,S} -2 *1 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} -3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -4 H u0 p0 c0 {1,S} +CH3CHCH3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} 5 H u0 p0 c0 {1,S} -6 *2 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} -CH3CH2NH2_3 -1 *1 N u0 p1 c0 {2,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} -3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -4 *2 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} +OH_p1 +multiplicity 2 +1 *1 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +C5H9-1 +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {10,S} {11,S} +4 *1 C u1 p0 c0 {2,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} -CH2CH2NH2 +CH2O +1 *1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 O u0 p2 c0 {1,D} +3 *2 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CH3O_p +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +NO2 +multiplicity 2 +1 *3 O u1 p2 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,D} +3 O u0 p2 c0 {2,D} + +C12H7 +multiplicity 2 +1 *3 C u1 p0 c0 {2,D} {9,S} +2 C u0 p0 c0 {1,D} {10,S} {13,S} +3 C u0 p0 c0 {5,B} {6,B} {15,S} +4 C u0 p0 c0 {7,B} {8,B} {18,S} +5 C u0 p0 c0 {3,B} {9,B} {16,S} +6 C u0 p0 c0 {3,B} {11,B} {14,S} +7 C u0 p0 c0 {4,B} {10,B} {17,S} +8 C u0 p0 c0 {4,B} {11,B} {19,S} +9 C u0 p0 c0 {1,S} {5,B} {12,B} +10 C u0 p0 c0 {2,S} {7,B} {12,B} +11 C u0 p0 c0 {6,B} {8,B} {12,B} +12 C u0 p0 c0 {9,B} {10,B} {11,B} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {8,S} + +CH2SH_p multiplicity 2 1 C u1 p0 c0 {2,S} {3,S} {4,S} 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} -4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} -5 N u0 p1 c0 {4,S} {8,S} {9,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {5,S} +4 S u0 p2 c0 {1,S} {5,S} +5 H u0 p0 c0 {4,S} + +NO_p +multiplicity 2 +1 *1 N u1 p1 c0 {2,D} +2 O u0 p2 c0 {1,D} + +H2O2 +1 *1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 *2 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} CH3CHNH2 multiplicity 2 @@ -1360,141 +1149,215 @@ multiplicity 2 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {4,S} -CH3CH2NH +C4H7-6 multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} -3 N u1 p1 c0 {2,S} {4,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} - -NH3 -1 N u0 p1 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +4 *3 C u1 p0 c0 {2,S} {3,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} -CH4 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} +C4H7-5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {10,S} +4 *3 C u1 p0 c0 {3,D} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} -CH4b -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} +C4H7-4 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *3 C u1 p0 c0 {1,S} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} -CH2CHNH +C4H7-3 multiplicity 2 -1 C u1 p0 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 C u0 p0 c0 {1,S} {5,D} {6,S} -5 N u0 p1 c0 {4,D} {7,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {5,S} +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,D} {11,S} +4 *3 C u1 p0 c0 {2,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} -CH3CHN +C4H7-2 multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {3,D} {7,S} -3 N u1 p1 c0 {2,D} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {8,S} +3 C u0 p0 c0 {2,D} {4,S} {9,S} +4 *3 C u1 p0 c0 {3,S} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} -NH -multiplicity 3 -1 *3 N u2 p1 c0 {2,S} -2 H u0 p0 c0 {1,S} +aC4H7 +multiplicity 2 +1 *1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 C u0 p0 c0 {1,S} {5,D} {7,S} +5 C u0 p0 c0 {4,D} {6,S} {8,S} +6 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} -NH2b +C12H8 +1 C u0 p0 c0 {3,B} {4,B} {14,S} +2 C u0 p0 c0 {5,B} {6,B} {17,S} +3 C u0 p0 c0 {1,B} {10,B} {13,S} +4 C u0 p0 c0 {1,B} {9,B} {15,S} +5 C u0 p0 c0 {2,B} {11,B} {16,S} +6 C u0 p0 c0 {2,B} {10,B} {18,S} +7 *1 C u0 p0 c0 {8,D} {9,S} {19,S} +8 C u0 p0 c0 {7,D} {11,S} {20,S} +9 C u0 p0 c0 {4,B} {7,S} {12,B} +10 C u0 p0 c0 {3,B} {6,B} {12,B} +11 C u0 p0 c0 {5,B} {8,S} {12,B} +12 C u0 p0 c0 {9,B} {10,B} {11,B} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {6,S} +19 *2 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} + +HO multiplicity 2 -1 *3 N u1 p1 c0 {2,S} {3,S} +1 *1 O u1 p2 c0 {2,S} 2 *2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} - -HNCO -1 *1 N u0 p1 c0 {2,D} {4,S} -2 C u0 p0 c0 {1,D} {3,D} -3 O u0 p2 c0 {2,D} -4 *2 H u0 p0 c0 {1,S} -NCO +pC4H9 multiplicity 2 -1 *1 N u1 p1 c0 {2,D} -2 C u0 p0 c0 {1,D} {3,D} -3 O u0 p2 c0 {2,D} +1 *1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {6,S} {9,S} {10,S} +6 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} -H2S -1 *3 S u0 p2 c0 {2,S} {3,S} -2 *2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} +C4H8O-2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,D} {11,S} +4 C u0 p0 c0 {3,D} {5,S} {12,S} +5 *1 O u0 p2 c0 {4,S} {13,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 *2 H u0 p0 c0 {5,S} -C4H10 +C4H8O-3 1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} 2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 *1 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 *1 C u0 p0 c0 {2,S} {12,D} {13,S} 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} -9 *2 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} +12 O u0 p2 c0 {4,D} +13 *2 H u0 p0 c0 {4,S} -C4H10b -1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +C4H8O-4 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {3,S} {13,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 *2 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 O u0 p2 c0 {4,D} + +C4H8O-5 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {3,S} {13,D} 5 *2 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 O u0 p2 c0 {4,D} -iC4H10 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +C4H8O-6 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {3,S} {13,D} 5 H u0 p0 c0 {1,S} -6 *2 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 *2 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 O u0 p2 c0 {4,D} -iC4H10b -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +C5H12 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} 3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} 4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} -5 *2 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 *2 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} @@ -1503,216 +1366,348 @@ iC4H10b 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} -pC4H9 +CH2CHCHCH3 multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} -5 C u0 p0 c0 {4,S} {6,S} {9,S} {10,S} -6 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} - -ipC4H9 -multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} -5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {5,S} +1 C u0 p0 c0 {2,D} {6,S} {7,S} +2 C u0 p0 c0 {1,D} {3,S} {8,S} +3 *1 C u1 p0 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {5,S} 10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {5,S} -tC4H9 -multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} -3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} +C5H10 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +4 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +6 *2 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} -C3H4-1 -1 *1 C u0 p0 c0 {3,D} {4,S} {5,S} -2 C u0 p0 c0 {3,D} {6,S} {7,S} -3 C u0 p0 c0 {1,D} {2,D} -4 *2 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} - -C4H6 -1 C u0 p0 c0 {2,T} {5,S} -2 C u0 p0 c0 {1,T} {3,S} -3 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} -4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} -5 H u0 p0 c0 {1,S} -6 *2 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} - -C4H6-2 -1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {3,T} -3 C u0 p0 c0 {2,T} {4,S} -4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} -5 H u0 p0 c0 {1,S} -6 *2 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} - -C4H5-2 -multiplicity 2 -1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {3,T} -3 C u0 p0 c0 {2,T} {4,S} -4 *1 C u1 p0 c0 {3,S} {5,S} {6,S} -5 H u0 p0 c0 {4,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} - -CH3_p1 -multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} - -CH3_p23 -multiplicity 2 -1 *3 C u1 p0 c0 {2,S} {3,S} {4,S} +NH_p +multiplicity 3 +1 *3 N u2 p1 c0 {2,S} 2 *2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -CH3_r12 +C4H3 multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {3,S} {4,S} -2 *2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,T} {5,S} +2 C u0 p0 c0 {1,T} {3,S} +3 *3 C u1 p0 c0 {2,S} {4,D} +4 C u0 p0 c0 {3,D} {6,S} {7,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} -CH3_r3 +tC5H11 multiplicity 2 -1 *3 C u1 p0 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +5 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} -CH2CH2CH3 +pC4H7 multiplicity 2 1 *1 C u1 p0 c0 {2,S} {3,S} {4,S} 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} -4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} -5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -6 H u0 p0 c0 {4,S} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {4,S} {6,D} {9,S} +6 C u0 p0 c0 {5,D} {10,S} {11,S} 7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} -CH3CHCH3 -multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} -3 H u0 p0 c0 {2,S} -4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} +C7H8-3 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 *1 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 *2 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} -CH3CHCH2CH3 -multiplicity 2 -1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} -3 H u0 p0 c0 {2,S} -4 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} -5 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} +C7H8-2 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 *1 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 *2 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} -CHCH2 +C2H3O multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {3,D} -2 H u0 p0 c0 {1,S} -3 C u0 p0 c0 {1,D} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u1 p0 c0 {1,S} {6,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u0 p2 c0 {2,D} -CH2CHCH2 +C9H8-2 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 *1 C u0 p0 c0 {1,B} {4,B} {10,S} +3 C u0 p0 c0 {1,B} {6,B} {14,S} +4 C u0 p0 c0 {2,B} {5,B} {11,S} +5 C u0 p0 c0 {4,B} {6,B} {12,S} +6 C u0 p0 c0 {3,B} {5,B} {13,S} +7 C u0 p0 c0 {1,S} {9,D} {15,S} +8 C u0 p0 c0 {9,D} {16,S} {17,S} +9 C u0 p0 c0 {7,D} {8,D} +10 *2 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} + +CH2OOH_p multiplicity 2 -1 C u0 p0 c0 {2,D} {6,S} {7,S} -2 C u0 p0 c0 {1,D} {3,S} {8,S} -3 *1 C u1 p0 c0 {2,S} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} +1 C u1 p0 c0 {2,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {3,S} +3 O u0 p2 c0 {2,S} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} + +C4H8O +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,D} {13,S} +5 *2 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 O u0 p2 c0 {4,D} +13 H u0 p0 c0 {4,S} + +C3H6O +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,D} {10,S} +4 *2 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 O u0 p2 c0 {3,D} +10 H u0 p0 c0 {3,S} + +CH3CH2NH +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 N u1 p1 c0 {2,S} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} + +CH4O2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 O u0 p2 c0 {1,S} {3,S} +3 *1 O u0 p2 c0 {2,S} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} +7 *2 H u0 p0 c0 {3,S} -CH2CHCHCH3 +C5H9O-2 multiplicity 2 -1 C u0 p0 c0 {2,D} {6,S} {7,S} -2 C u0 p0 c0 {1,D} {3,S} {8,S} -3 *1 C u1 p0 c0 {2,S} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +1 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +4 *3 C u1 p0 c0 {1,S} {2,S} {5,S} +5 C u0 p0 c0 {3,S} {4,S} {15,D} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 O u0 p2 c0 {5,D} -CH2CCH2CH3 +C5H9O-3 multiplicity 2 -1 C u0 p0 c0 {2,D} {5,S} {6,S} -2 *1 C u1 p0 c0 {1,D} {3,S} -3 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} -4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -5 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {3,S} {13,D} +5 *3 C u1 p0 c0 {1,S} {14,S} {15,S} 6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 O u0 p2 c0 {4,D} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +H2O2_p13 +1 *1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 *3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +CH3CH2OH_rO +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 O u0 p2 c0 {1,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *2 H u0 p0 c0 {3,S} + +C6H11O2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {4,S} {7,S} {17,D} +6 *3 C u1 p0 c0 {2,S} {18,S} {19,S} +7 O u0 p2 c0 {3,S} {5,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 O u0 p2 c0 {5,D} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} + +C6H12O2-3 +1 *1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {5,S} {7,S} {20,D} +7 O u0 p2 c0 {3,S} {6,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 *2 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 O u0 p2 c0 {6,D} + +C6H12O2-2 +1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {5,S} {7,S} {20,D} +7 O u0 p2 c0 {3,S} {6,S} +8 *2 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 O u0 p2 c0 {6,D} + +C6H12O2-4 +1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {5,S} {7,S} {20,D} +7 O u0 p2 c0 {3,S} {6,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 *2 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 O u0 p2 c0 {6,D} CH2CCH multiplicity 2 @@ -1723,78 +1718,41 @@ multiplicity 2 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} -CHCCHCH3 -multiplicity 2 -1 C u0 p0 c0 {2,T} {6,S} -2 C u0 p0 c0 {1,T} {3,S} -3 *1 C u1 p0 c0 {2,S} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {5,S} -8 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {5,S} - -O_rad -multiplicity 3 -1 *3 O u2 p2 c0 - -O2 -multiplicity 3 -1 *3 O u1 p2 c0 {2,S} -2 O u1 p2 c0 {1,S} +C2H6 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *2 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} -HNCN +C2H5 multiplicity 2 -1 *1 N u0 p1 c0 {2,D} {4,S} -2 C u0 p0 c0 {1,D} {3,D} -3 N u1 p1 c0 {2,D} -4 *2 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} -NCN -multiplicity 3 -1 N u1 p1 c0 {2,D} -2 C u0 p0 c0 {1,D} {3,D} -3 N u1 p1 c0 {2,D} - -N -multiplicity 4 -1 *3 N u3 p1 c0 - -NH_p -multiplicity 3 -1 *3 N u2 p1 c0 {2,S} -2 *2 H u0 p0 c0 {1,S} - -H_p -multiplicity 2 -1 *1 H u1 p0 c0 - -NO -multiplicity 2 -1 *3 N u1 p1 c0 {2,D} -2 O u0 p2 c0 {1,D} - -NO_p -multiplicity 2 -1 *1 N u1 p1 c0 {2,D} -2 O u0 p2 c0 {1,D} - -N2H3 -multiplicity 2 -1 N u0 p1 c0 {2,S} {4,S} {5,S} -2 *1 N u1 p1 c0 {1,S} {3,S} -3 H u0 p0 c0 {2,S} +C2H4 +1 *1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *2 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} -N2H3_r +C2H3 multiplicity 2 -1 *1 N u1 p1 c0 {2,S} {3,S} -2 H u0 p0 c0 {1,S} -3 N u0 p1 c0 {1,S} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *3 C u1 p0 c0 {1,D} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} HNO_p 1 *3 N u0 p1 c0 {2,D} {3,S} @@ -1806,340 +1764,193 @@ HNO_r 2 O u0 p2 c0 {1,D} 3 *2 H u0 p0 c0 {1,S} -NO2 -multiplicity 2 -1 *3 O u1 p2 c0 {2,S} -2 N u0 p1 c0 {1,S} {3,D} -3 O u0 p2 c0 {2,D} - -NO2_p -multiplicity 2 -1 O u1 p2 c0 {2,S} -2 *1 N u0 p1 c0 {1,S} {3,D} -3 O u0 p2 c0 {2,D} - -NO3 -multiplicity 2 -1 N u0 p0 c+1 {2,D} {3,S} {4,S} -2 O u0 p2 c0 {1,D} -3 *3 O u1 p2 c0 {1,S} -4 O u0 p3 c-1 {1,S} - -NO3_p -multiplicity 2 -1 N u0 p0 c+1 {2,D} {3,S} {4,S} -2 O u0 p2 c0 {1,D} -3 *1 O u1 p2 c0 {1,S} -4 O u0 p3 c-1 {1,S} - -HNO3 -1 N u0 p0 c+1 {2,D} {3,S} {4,S} -2 O u0 p2 c0 {1,D} -3 *3 O u0 p2 c0 {1,S} {5,S} -4 O u0 p3 c-1 {1,S} -5 *2 H u0 p0 c0 {3,S} +C4H10O-4 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 O u0 p2 c0 {3,S} {15,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 *2 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} -HNO3_r -1 N u0 p0 c+1 {2,D} {3,S} {4,S} -2 O u0 p2 c0 {1,D} -3 *1 O u0 p2 c0 {1,S} {5,S} -4 O u0 p3 c-1 {1,S} -5 *2 H u0 p0 c0 {3,S} +C4H10O-5 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 *1 C u0 p0 c0 {2,S} {9,S} {13,S} {14,S} +5 O u0 p2 c0 {1,S} {15,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *2 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} -HONO_p -1 *3 O u0 p2 c0 {2,S} {4,S} -2 N u0 p1 c0 {1,S} {3,D} -3 O u0 p2 c0 {2,D} -4 *2 H u0 p0 c0 {1,S} +C4H10O-6 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 O u0 p2 c0 {1,S} {15,S} +6 H u0 p0 c0 {1,S} +7 *2 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} -HONO_r -1 *1 O u0 p2 c0 {2,S} {4,S} -2 N u0 p1 c0 {1,S} {3,D} -3 O u0 p2 c0 {2,D} -4 *2 H u0 p0 c0 {1,S} +C4H10O-7 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 O u0 p2 c0 {1,S} {15,S} +6 *2 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} -NH3_r -1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} -2 *2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} +CH3C(O)OOH_p +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {8,D} +3 O u0 p2 c0 {2,S} {4,S} +4 O u0 p2 c0 {3,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 O u0 p2 c0 {2,D} +9 H u0 p0 c0 {4,S} -NH2_p +C7H7 multiplicity 2 -1 *1 N u1 p1 c0 {2,S} {3,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {8,S} +3 C u0 p0 c0 {1,B} {6,B} {10,S} +4 C u0 p0 c0 {2,B} {5,B} {9,S} +5 C u0 p0 c0 {4,B} {6,B} {11,S} +6 C u0 p0 c0 {3,B} {5,B} {12,S} +7 *3 C u1 p0 c0 {1,S} {13,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} -H2S_r -1 *1 S u0 p2 c0 {2,S} {3,S} -2 *2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} +C4H10O-2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {6,S} {9,S} +3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 O u0 p2 c0 {3,S} {15,S} +6 *2 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} -SH -multiplicity 2 -1 *3 S u1 p2 c0 {2,S} -2 H u0 p0 c0 {1,S} +C4H10O-3 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 O u0 p2 c0 {3,S} {15,S} +6 *2 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} -SH_p1 -multiplicity 2 -1 *1 S u1 p2 c0 {2,S} -2 H u0 p0 c0 {1,S} +H2 +1 *1 H u0 p0 c0 {2,S} +2 *2 H u0 p0 c0 {1,S} -S_rad +S2_p1 multiplicity 3 -1 *3 S u2 p2 c0 - -HSS_r12 -multiplicity 2 -1 *1 S u0 p2 c0 {2,S} {3,S} +1 *1 S u1 p2 c0 {2,S} 2 S u1 p2 c0 {1,S} -3 *2 H u0 p0 c0 {1,S} - -HSS_r3 -multiplicity 2 -1 S u0 p2 c0 {2,S} {3,S} -2 *3 S u1 p2 c0 {1,S} -3 H u0 p0 c0 {1,S} -HSS_p1 -multiplicity 2 -1 *1 S u1 p2 c0 {2,S} -2 S u0 p2 c0 {1,S} {3,S} -3 H u0 p0 c0 {2,S} - -S2_p1 -multiplicity 3 -1 *1 S u1 p2 c0 {2,S} -2 S u1 p2 c0 {1,S} - -HSSH_p23 -1 *3 S u0 p2 c0 {2,S} {3,S} -2 S u0 p2 c0 {1,S} {4,S} -3 *2 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {2,S} - -HSSH_r12 -1 *1 S u0 p2 c0 {2,S} {3,S} -2 S u0 p2 c0 {1,S} {4,S} -3 *2 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {2,S} - -HCO_r3 -multiplicity 2 -1 *3 C u1 p0 c0 {2,S} {3,D} -2 H u0 p0 c0 {1,S} -3 O u0 p2 c0 {1,D} - -HCO_p -multiplicity 2 -1 C u1 p0 c0 {2,S} {3,D} -2 H u0 p0 c0 {1,S} -3 O u0 p2 c0 {1,D} - -CHO_p1 -multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {3,D} -2 H u0 p0 c0 {1,S} -3 O u0 p2 c0 {1,D} - -HCN_r -1 *1 C u0 p0 c0 {2,T} {3,S} -2 N u0 p1 c0 {1,T} -3 *2 H u0 p0 c0 {1,S} - -CN_p -multiplicity 2 -1 *1 C u1 p0 c0 {2,T} -2 N u0 p1 c0 {1,T} - -CH3SH_r1 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *1 S u0 p2 c0 {1,S} {6,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 *2 H u0 p0 c0 {2,S} - -CH3S_p -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 S u1 p2 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} - -CH3SH_r2 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 S u0 p2 c0 {1,S} {6,S} -3 *2 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} - -CH2SH_p -multiplicity 2 -1 C u1 p0 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 S u0 p2 c0 {1,S} {5,S} -5 H u0 p0 c0 {4,S} - -C5H12 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} -2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} -5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} -6 *2 H u0 p0 c0 {1,S} +C4H10O-8 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 O u0 p2 c0 {1,S} {15,S} +6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} +9 *2 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -tC5H11 +C5H9O multiplicity 2 -1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} -3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -4 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} -5 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} - -C5H10-1 -1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} -4 C u0 p0 c0 {1,S} {3,S} {5,D} -5 C u0 p0 c0 {4,D} {14,S} {15,S} -6 *2 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} - -C5H10-2 1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} 2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 *1 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -4 C u0 p0 c0 {1,S} {5,D} {13,S} -5 C u0 p0 c0 {4,D} {14,S} {15,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 *2 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} - -C5H10-3 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} 3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -4 C u0 p0 c0 {1,S} {5,D} {13,S} -5 C u0 p0 c0 {4,D} {14,S} {15,S} -6 *2 H u0 p0 c0 {1,S} +4 C u0 p0 c0 {1,S} {5,S} {13,D} +5 *3 C u1 p0 c0 {4,S} {14,S} {15,S} +6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} +13 O u0 p2 c0 {4,D} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} -C5H10-4 -1 *1 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} -2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} -3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} -4 C u0 p0 c0 {1,S} {2,S} {5,D} -5 C u0 p0 c0 {3,S} {4,D} {15,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 *2 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {5,S} - -C5H9-1 -multiplicity 2 -1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {3,D} {4,S} -3 C u0 p0 c0 {2,D} {10,S} {11,S} -4 *1 C u1 p0 c0 {2,S} {5,S} {6,S} -5 H u0 p0 c0 {4,S} -6 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} - -C5H9-2 +C6H5 multiplicity 2 -1 C u0 p0 c0 {2,D} {8,S} {9,S} -2 C u0 p0 c0 {1,D} {3,S} {10,S} -3 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} -4 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} -5 *1 C u1 p0 c0 {3,S} {6,S} {7,S} -6 H u0 p0 c0 {5,S} -7 H u0 p0 c0 {5,S} +1 C u0 p0 c0 {2,B} {3,B} {8,S} +2 C u0 p0 c0 {1,B} {4,B} {7,S} +3 C u0 p0 c0 {1,B} {5,B} {9,S} +4 C u0 p0 c0 {2,B} {6,B} {10,S} +5 C u0 p0 c0 {3,B} {6,B} {11,S} +6 *3 C u1 p0 c0 {4,B} {5,B} +7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} - -C5H9-3 -multiplicity 2 -1 C u0 p0 c0 {2,D} {6,S} {7,S} -2 C u0 p0 c0 {1,D} {3,S} {8,S} -3 *1 C u1 p0 c0 {2,S} {4,S} {5,S} -4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} C5H9-4 multiplicity 2 @@ -2158,122 +1969,160 @@ multiplicity 2 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} -C5H8 -1 C u0 p0 c0 {2,T} {6,S} -2 C u0 p0 c0 {1,T} {3,S} -3 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} -4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} -5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} -6 H u0 p0 c0 {1,S} -7 *2 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} +N2H4 +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 *2 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} -C5H7 -multiplicity 2 -1 C u0 p0 c0 {2,T} {6,S} -2 C u0 p0 c0 {1,T} {3,S} -3 *1 C u1 p0 c0 {2,S} {4,S} {5,S} -4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} +HCN_r +1 *1 C u0 p0 c0 {2,T} {3,S} +2 N u0 p1 c0 {1,T} +3 *2 H u0 p0 c0 {1,S} -Cl +CHO_p1 multiplicity 2 -1 *3 Cl u1 p3 c0 - -HCl -1 *1 Cl u0 p3 c0 {2,S} -2 *2 H u0 p0 c0 {1,S} +1 *1 C u1 p0 c0 {2,S} {3,D} +2 H u0 p0 c0 {1,S} +3 O u0 p2 c0 {1,D} -C3H7-2 +C3H3-2 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 *3 C u1 p0 c0 {1,S} {9,S} {10,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} +1 *3 C u1 p0 c0 {2,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} -C4H9 +C4H7O-4 multiplicity 2 1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 *3 C u1 p0 c0 {2,S} {12,S} {13,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,S} {10,D} +4 *3 C u1 p0 c0 {3,S} {11,S} {12,S} 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 O u0 p2 c0 {3,D} +11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -C4H9-2 -multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} -4 *3 C u1 p0 c0 {1,S} {3,S} {13,S} -5 H u0 p0 c0 {1,S} +C4H8-8 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +5 *2 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} -C2H4O -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *1 C u0 p0 c0 {1,S} {6,D} {7,S} -3 H u0 p0 c0 {1,S} +CH3CHNH_2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *1 N u0 p1 c0 {2,D} {8,S} 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} -6 O u0 p2 c0 {2,D} -7 *2 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 *2 H u0 p0 c0 {3,S} -C2H3O -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *3 C u1 p0 c0 {1,S} {6,D} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} +CH3CHNH_1 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 N u0 p1 c0 {2,D} {8,S} +4 *2 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} -6 O u0 p2 c0 {2,D} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} -CH4O -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 O u0 p2 c0 {1,S} {6,S} -3 *2 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} +C8H10 +1 *1 C u0 p0 c0 {2,S} {8,S} {9,S} {16,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} +8 *2 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {16,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} +16 C u0 p0 c0 {1,S} {10,S} {17,S} {18,S} +17 H u0 p0 c0 {16,S} +18 H u0 p0 c0 {16,S} -CH3O +C6H12O2 +1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +4 *1 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {5,S} {7,S} {20,D} +7 O u0 p2 c0 {3,S} {6,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 *2 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 O u0 p2 c0 {6,D} + +C5H9-3 multiplicity 2 -1 *3 C u1 p0 c0 {2,S} {3,S} {4,S} -2 O u0 p2 c0 {1,S} {5,S} +1 C u0 p0 c0 {2,D} {6,S} {7,S} +2 C u0 p0 c0 {1,D} {3,S} {8,S} +3 *1 C u1 p0 c0 {2,S} {4,S} {5,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +HNCO +1 *1 N u0 p1 c0 {2,D} {4,S} +2 C u0 p0 c0 {1,D} {3,D} +3 O u0 p2 c0 {2,D} +4 *2 H u0 p0 c0 {1,S} + +HNCN +multiplicity 2 +1 *1 N u0 p1 c0 {2,D} {4,S} +2 C u0 p0 c0 {1,D} {3,D} +3 N u1 p1 c0 {2,D} +4 *2 H u0 p0 c0 {1,S} + +NH3_r +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} CH4O-2 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} @@ -2283,46 +2132,35 @@ CH4O-2 5 H u0 p0 c0 {1,S} 6 *2 H u0 p0 c0 {2,S} -CH3O-2 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *3 O u1 p2 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} +C4H6-2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {4,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 *2 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} -C2H6O -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 O u0 p2 c0 {1,S} {9,S} -4 *2 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} +H2O_p +1 *3 O u0 p2 c0 {2,S} {3,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} -C2H5O +C3H7-2 multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 *3 C u1 p0 c0 {1,S} {3,S} {7,S} -3 O u0 p2 c0 {2,S} {8,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} - -C2H6O-2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 O u0 p2 c0 {1,S} {9,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 *2 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *3 C u1 p0 c0 {1,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} C2H5O-2 multiplicity 2 @@ -2335,43 +2173,136 @@ multiplicity 2 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} -C5H10O2 -1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} -4 *1 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} -5 C u0 p0 c0 {6,S} {16,D} {17,S} -6 O u0 p2 c0 {3,S} {5,S} +C4H9O-11 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 *3 C u1 p0 c0 {1,S} {5,S} {13,S} +5 O u0 p2 c0 {4,S} {14,S} +6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} -13 *2 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 O u0 p2 c0 {5,D} -17 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} -C5H9O2 +C4H6-4 +1 *1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 *2 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +CH3OH_p +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +C4H9O-10 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} -4 *3 C u1 p0 c0 {2,S} {13,S} {14,S} -5 C u0 p0 c0 {6,S} {15,S} {16,D} -6 O u0 p2 c0 {3,S} {5,S} +1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 *3 C u1 p0 c0 {1,S} {2,S} {3,S} +5 O u0 p2 c0 {1,S} {14,S} +6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 O u0 p2 c0 {5,D} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} + +C3H5O +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *3 C u1 p0 c0 {1,S} {3,S} {7,S} +3 C u0 p0 c0 {2,S} {8,D} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 O u0 p2 c0 {3,D} +9 H u0 p0 c0 {3,S} + +NH +multiplicity 3 +1 *3 N u2 p1 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CH3C(O)OO_r3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,D} +3 O u0 p2 c0 {2,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 O u0 p2 c0 {2,D} +8 *3 O u1 p2 c0 {3,S} + +CH3CHN +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 N u1 p1 c0 {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} + +H_p +multiplicity 2 +1 *1 H u1 p0 c0 + +NO +multiplicity 2 +1 *3 N u1 p1 c0 {2,D} +2 O u0 p2 c0 {1,D} + +CH2O_p +1 *3 C u0 p0 c0 {2,D} {3,S} {4,S} +2 O u0 p2 c0 {1,D} +3 *1 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +C3H6-4 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 *2 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +CH2CH2CH3 +multiplicity 2 +1 *1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} C5H10O2-2 1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} @@ -2392,90 +2323,181 @@ C5H10O2-2 16 O u0 p2 c0 {5,D} 17 H u0 p0 c0 {5,S} -C5H9O2-2 +C3H5-3 multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} -2 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} -3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} -4 *3 C u1 p0 c0 {1,S} {3,S} {14,S} -5 C u0 p0 c0 {6,S} {15,S} {16,D} -6 O u0 p2 c0 {2,S} {5,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 *3 C u1 p0 c0 {1,S} {2,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} + +HONO_r +1 *1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {3,D} +3 O u0 p2 c0 {2,D} +4 *2 H u0 p0 c0 {1,S} + +C5H10-3 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 *2 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} -16 O u0 p2 c0 {5,D} -C5H10O2-3 -1 *1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} -4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} -5 C u0 p0 c0 {6,S} {16,D} {17,S} -6 O u0 p2 c0 {3,S} {5,S} +C5H10-2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} -9 *2 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 *2 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 O u0 p2 c0 {5,D} -17 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} -C5H9O2-3 -multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} -2 C u0 p0 c0 {4,S} {6,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} -4 *3 C u1 p0 c0 {1,S} {2,S} {14,S} -5 C u0 p0 c0 {6,S} {15,S} {16,D} -6 O u0 p2 c0 {2,S} {5,S} +C5H10-1 +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 *2 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} -16 O u0 p2 c0 {5,D} -C5H12-2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} -5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} -6 *2 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} +CH2CHCH2 +multiplicity 2 +1 C u0 p0 c0 {2,D} {6,S} {7,S} +2 C u0 p0 c0 {1,D} {3,S} {8,S} +3 *1 C u1 p0 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} -C5H11 +CH3OO_p multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u1 p2 c0 {2,S} + +C3H4-1 +1 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *2 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +HSS_r3 +multiplicity 2 +1 S u0 p2 c0 {2,S} {3,S} +2 *3 S u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} + +N +multiplicity 4 +1 *3 N u3 p1 c0 + +C4H9-4 +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 *3 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} + +CHCCHCH3 +multiplicity 2 +1 C u0 p0 c0 {2,T} {6,S} +2 C u0 p0 c0 {1,T} {3,S} +3 *1 C u1 p0 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} + +HSSH_p23 +1 *3 S u0 p2 c0 {2,S} {3,S} +2 S u0 p2 c0 {1,S} {4,S} +3 *2 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +C4H9-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +4 *3 C u1 p0 c0 {1,S} {3,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} + +CH3CHOH_p +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u1 p0 c0 {1,S} {3,S} {7,S} +3 O u0 p2 c0 {2,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} + +iC4H10 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} 3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} 4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} -5 *3 C u1 p0 c0 {1,S} {15,S} {16,S} -6 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *2 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} @@ -2484,309 +2506,278 @@ multiplicity 2 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} + +NH2_p +multiplicity 2 +1 *1 N u1 p1 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +C9H11 +multiplicity 2 +1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +2 *3 C u1 p0 c0 {1,S} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {5,B} {9,B} +5 C u0 p0 c0 {4,B} {6,B} {16,S} +6 C u0 p0 c0 {5,B} {7,B} {17,S} +7 C u0 p0 c0 {6,B} {8,B} {18,S} +8 C u0 p0 c0 {7,B} {9,B} {19,S} +9 C u0 p0 c0 {4,B} {8,B} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} 16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} -C3H3 +CH3CH2OO_r3 multiplicity 2 -1 C u0 p0 c0 {2,D} {4,S} {5,S} -2 C u0 p0 c0 {1,D} {3,D} -3 *3 C u1 p0 c0 {2,D} {6,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 O u0 p2 c0 {1,S} {9,S} 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *3 O u1 p2 c0 {3,S} -C5H10 -1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} -3 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -4 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} -5 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} -6 *2 H u0 p0 c0 {1,S} +C5H9O2-3 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 *3 C u1 p0 c0 {1,S} {2,S} {14,S} +5 C u0 p0 c0 {6,S} {15,S} {16,D} +6 O u0 p2 c0 {2,S} {5,S} 7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {5,S} +16 O u0 p2 c0 {5,D} -C5H9 +C5H9O2-2 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} -4 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} -5 *3 C u1 p0 c0 {3,S} {4,S} {14,S} -6 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 *3 C u1 p0 c0 {1,S} {3,S} {14,S} +5 C u0 p0 c0 {6,S} {15,S} {16,D} +6 O u0 p2 c0 {2,S} {5,S} 7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 O u0 p2 c0 {5,D} -C4H8-8 -1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} -3 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} -4 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} -5 *2 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} +CH3O-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} -C4H7-6 +C5H11 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -4 *3 C u1 p0 c0 {2,S} {3,S} {11,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 *3 C u1 p0 c0 {1,S} {15,S} {16,S} +6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} - -C4H8O2 -1 *1 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} -2 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} -3 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} -4 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} -5 O u0 p2 c0 {1,S} {4,S} -6 O u0 p2 c0 {2,S} {3,S} -7 *2 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} -C4H7O2 +C7H7-3 multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} -4 *3 C u1 p0 c0 {3,S} {6,S} {13,S} -5 O u0 p2 c0 {1,S} {3,S} -6 O u0 p2 c0 {2,S} {4,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {5,B} +3 C u0 p0 c0 {2,B} {4,B} {11,S} +4 C u0 p0 c0 {3,B} {6,B} {12,S} +5 C u0 p0 c0 {2,B} {7,B} {13,S} +6 C u0 p0 c0 {4,B} {7,B} {14,S} +7 *3 C u1 p0 c0 {5,B} {6,B} +8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} -C6H12O2 -1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} -4 *1 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} -5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} -6 C u0 p0 c0 {5,S} {7,S} {20,D} -7 O u0 p2 c0 {3,S} {6,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 *2 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {5,S} -20 O u0 p2 c0 {6,D} +Cl +multiplicity 2 +1 *3 Cl u1 p3 c0 -C6H11O2 +CH3CH2O_p multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} -3 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} -4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} -5 C u0 p0 c0 {4,S} {7,S} {17,D} -6 *3 C u1 p0 c0 {2,S} {18,S} {19,S} -7 O u0 p2 c0 {3,S} {5,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 O u0 p2 c0 {5,D} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 O u1 p2 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} -C6H12O2-2 -1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -2 *1 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} -4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} -5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} -6 C u0 p0 c0 {5,S} {7,S} {20,D} -7 O u0 p2 c0 {3,S} {6,S} -8 *2 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {5,S} -20 O u0 p2 c0 {6,D} +H2S +1 *3 S u0 p2 c0 {2,S} {3,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} -C6H11O2-2 +CH2CHNH multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} -3 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} -4 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} -5 *3 C u1 p0 c0 {1,S} {3,S} {18,S} -6 C u0 p0 c0 {4,S} {7,S} {19,D} -7 O u0 p2 c0 {2,S} {6,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {5,S} -19 O u0 p2 c0 {6,D} +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 C u0 p0 c0 {1,S} {5,D} {6,S} +5 N u0 p1 c0 {4,D} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} -C6H12O2-3 -1 *1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} -4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} -5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} -6 C u0 p0 c0 {5,S} {7,S} {20,D} -7 O u0 p2 c0 {3,S} {6,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 *2 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {5,S} -20 O u0 p2 c0 {6,D} +CH3OOH_rC +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 O u0 p2 c0 {1,S} {3,S} +3 O u0 p2 c0 {2,S} {7,S} +4 *2 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} -C6H11O2-3 +CH3_r3 multiplicity 2 -1 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} -2 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} -3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} -4 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} -5 *3 C u1 p0 c0 {1,S} {2,S} {18,S} -6 C u0 p0 c0 {4,S} {7,S} {19,D} -7 O u0 p2 c0 {2,S} {6,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {5,S} -19 O u0 p2 c0 {6,D} +1 *3 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} -C6H12O2-4 -1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} -3 *1 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} -4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} -5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} -6 C u0 p0 c0 {5,S} {7,S} {20,D} -7 O u0 p2 c0 {3,S} {6,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 *2 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {5,S} -20 O u0 p2 c0 {6,D} +H2O +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} -C6H11O2-4 +SH multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} -3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} -4 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} -5 *3 C u1 p0 c0 {2,S} {7,S} {19,S} -6 C u0 p0 c0 {4,S} {7,S} {18,D} -7 O u0 p2 c0 {5,S} {6,S} +1 *3 S u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CH3CHCH2CH3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +5 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +CH3CH2NH2_1 +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 *1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *2 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +C7H8 +1 *1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} +8 *2 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} 15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 O u0 p2 c0 {6,D} -19 H u0 p0 c0 {5,S} -C2H6O-3 -1 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -3 O u0 p2 c0 {1,S} {2,S} -4 *2 H u0 p0 c0 {1,S} +CH3CH2NH2_3 +1 *1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 *2 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +CH3CH2NH2_2 +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *2 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +CH3CHO_r1 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,D} {7,S} +3 *2 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} +6 O u0 p2 c0 {2,D} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -C2H5O-3 -multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -2 *3 C u1 p0 c0 {3,S} {7,S} {8,S} -3 O u0 p2 c0 {1,S} {2,S} -4 H u0 p0 c0 {1,S} +C2H6O +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 O u0 p2 c0 {1,S} {9,S} +4 *2 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} + +O_rad +multiplicity 3 +1 *3 O u2 p2 c0 C6H12 1 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} @@ -2808,170 +2799,176 @@ C6H12 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} -C6H11 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} -4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} -5 C u0 p0 c0 {3,S} {6,S} {15,S} {16,S} -6 *3 C u1 p0 c0 {4,S} {5,S} {17,S} +C4H10O-9 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 O u0 p2 c0 {1,S} {15,S} +6 *2 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -C7H8 -1 *1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 C u0 p0 c0 {2,B} {5,B} {11,S} -4 C u0 p0 c0 {2,B} {7,B} {15,S} -5 C u0 p0 c0 {3,B} {6,B} {12,S} -6 C u0 p0 c0 {5,B} {7,B} {13,S} -7 C u0 p0 c0 {4,B} {6,B} {14,S} -8 *2 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} +C4H10b +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 *2 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} -C7H7 +C4H9O-9 multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {7,S} -2 C u0 p0 c0 {1,B} {4,B} {8,S} -3 C u0 p0 c0 {1,B} {6,B} {10,S} -4 C u0 p0 c0 {2,B} {5,B} {9,S} -5 C u0 p0 c0 {4,B} {6,B} {11,S} -6 C u0 p0 c0 {3,B} {5,B} {12,S} -7 *3 C u1 p0 c0 {1,S} {13,S} {14,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 *3 C u1 p0 c0 {1,S} {12,S} {13,S} +5 O u0 p2 c0 {1,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} - -C7H8-2 -1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 *1 C u0 p0 c0 {2,B} {5,B} {11,S} -4 C u0 p0 c0 {2,B} {7,B} {15,S} -5 C u0 p0 c0 {3,B} {6,B} {12,S} -6 C u0 p0 c0 {5,B} {7,B} {13,S} -7 C u0 p0 c0 {4,B} {6,B} {14,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 *2 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} -C7H7-2 +C4H9O-8 multiplicity 2 -1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {3,B} {7,B} -3 C u0 p0 c0 {2,B} {4,B} {11,S} -4 C u0 p0 c0 {3,B} {5,B} {12,S} -5 C u0 p0 c0 {4,B} {6,B} {13,S} -6 C u0 p0 c0 {5,B} {7,B} {14,S} -7 *3 C u1 p0 c0 {2,B} {6,B} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 *3 C u1 p0 c0 {2,S} {12,S} {13,S} +5 O u0 p2 c0 {2,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} -C7H8-3 -1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 C u0 p0 c0 {2,B} {5,B} {11,S} -4 C u0 p0 c0 {2,B} {7,B} {15,S} -5 *1 C u0 p0 c0 {3,B} {6,B} {12,S} -6 C u0 p0 c0 {5,B} {7,B} {13,S} -7 C u0 p0 c0 {4,B} {6,B} {14,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {3,S} -12 *2 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {4,S} +C4H7O +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 *3 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {11,D} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 O u0 p2 c0 {4,D} +12 H u0 p0 c0 {4,S} -C7H7-3 +C4H6-3 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 *1 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *2 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +C4H9O-3 multiplicity 2 -1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {3,B} {5,B} -3 C u0 p0 c0 {2,B} {4,B} {11,S} -4 C u0 p0 c0 {3,B} {6,B} {12,S} -5 C u0 p0 c0 {2,B} {7,B} {13,S} -6 C u0 p0 c0 {4,B} {7,B} {14,S} -7 *3 C u1 p0 c0 {5,B} {6,B} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *3 C u1 p0 c0 {1,S} {2,S} {13,S} +5 O u0 p2 c0 {2,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} + +C4H9O-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +4 *3 C u1 p0 c0 {1,S} {3,S} {13,S} +5 O u0 p2 c0 {2,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} -C7H8-4 -1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 C u0 p0 c0 {2,B} {5,B} {11,S} -4 C u0 p0 c0 {2,B} {7,B} {15,S} -5 C u0 p0 c0 {3,B} {6,B} {12,S} -6 *1 C u0 p0 c0 {5,B} {7,B} {13,S} -7 C u0 p0 c0 {4,B} {6,B} {14,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} +C4H9O-7 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 *3 C u1 p0 c0 {1,S} {3,S} {5,S} +5 O u0 p2 c0 {4,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} -13 *2 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} -C7H7-4 +C4H9O-6 multiplicity 2 -1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 C u0 p0 c0 {2,B} {5,B} {11,S} -4 C u0 p0 c0 {2,B} {6,B} {12,S} -5 C u0 p0 c0 {3,B} {7,B} {13,S} -6 C u0 p0 c0 {4,B} {7,B} {14,S} -7 *3 C u1 p0 c0 {5,B} {6,B} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +4 *3 C u1 p0 c0 {1,S} {3,S} {13,S} +5 O u0 p2 c0 {1,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} -C4H9-3 +C4H9O-5 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} 3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 *3 C u1 p0 c0 {1,S} {12,S} {13,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} +4 *3 C u1 p0 c0 {2,S} {12,S} {13,S} +5 O u0 p2 c0 {1,S} {14,S} +6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} @@ -2979,112 +2976,90 @@ multiplicity 2 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} -C4H9-4 +C4H9O-4 multiplicity 2 -1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} -4 *3 C u1 p0 c0 {1,S} {2,S} {3,S} -5 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 *3 C u1 p0 c0 {2,S} {5,S} {13,S} +5 O u0 p2 c0 {4,S} {14,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} - -C3H6-4 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} -3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} -4 *2 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} -C3H5-3 +HO2_r3 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} -3 *3 C u1 p0 c0 {1,S} {2,S} {8,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} +1 O u0 p2 c0 {2,S} {3,S} +2 *3 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} -C3H4 -1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {3,T} -3 C u0 p0 c0 {2,T} {7,S} -4 *2 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {3,S} +HO2_r12 +multiplicity 2 +1 *1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 *2 H u0 p0 c0 {1,S} -C3H3-2 +CH2CH2NH2 multiplicity 2 -1 *3 C u1 p0 c0 {2,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {3,T} -3 C u0 p0 c0 {2,T} {6,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {3,S} +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 N u0 p1 c0 {4,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} -C6H6 -1 *1 C u0 p0 c0 {2,B} {6,B} {8,S} -2 C u0 p0 c0 {1,B} {3,B} {9,S} -3 C u0 p0 c0 {2,B} {4,B} {10,S} -4 C u0 p0 c0 {3,B} {5,B} {11,S} -5 C u0 p0 c0 {4,B} {6,B} {12,S} -6 C u0 p0 c0 {1,B} {5,B} {7,S} -7 H u0 p0 c0 {6,S} -8 *2 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} +tC4H9 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} -C6H5 +HSSH_r12 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 S u0 p2 c0 {1,S} {4,S} +3 *2 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +CN_p multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {8,S} -2 C u0 p0 c0 {1,B} {4,B} {7,S} -3 C u0 p0 c0 {1,B} {5,B} {9,S} -4 C u0 p0 c0 {2,B} {6,B} {10,S} -5 C u0 p0 c0 {3,B} {6,B} {11,S} -6 *3 C u1 p0 c0 {4,B} {5,B} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} +1 *1 C u1 p0 c0 {2,T} +2 N u0 p1 c0 {1,T} -C8H10 -1 *1 C u0 p0 c0 {2,S} {8,S} {9,S} {16,S} -2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 C u0 p0 c0 {2,B} {5,B} {11,S} -4 C u0 p0 c0 {2,B} {7,B} {15,S} -5 C u0 p0 c0 {3,B} {6,B} {12,S} -6 C u0 p0 c0 {5,B} {7,B} {13,S} -7 C u0 p0 c0 {4,B} {6,B} {14,S} -8 *2 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {16,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {4,S} -16 C u0 p0 c0 {1,S} {10,S} {17,S} {18,S} -17 H u0 p0 c0 {16,S} -18 H u0 p0 c0 {16,S} +C4H5-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {4,S} +4 *1 C u1 p0 c0 {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} C8H9 +multiplicity 2 1 *3 C u1 p0 c0 {2,S} {8,S} {15,S} 2 C u0 p0 c0 {1,S} {3,B} {4,B} 3 C u0 p0 c0 {2,B} {5,B} {10,S} @@ -3093,7 +3068,7 @@ C8H9 6 C u0 p0 c0 {5,B} {7,B} {12,S} 7 C u0 p0 c0 {4,B} {6,B} {13,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {15,S} +9 H u0 p0 c0 {15,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {6,S} @@ -3103,128 +3078,106 @@ C8H9 16 H u0 p0 c0 {15,S} 17 H u0 p0 c0 {15,S} -C9H12 -1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {13,S} -3 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} -4 C u0 p0 c0 {2,S} {5,B} {9,B} -5 C u0 p0 c0 {4,B} {6,B} {17,S} -6 C u0 p0 c0 {5,B} {7,B} {18,S} -7 C u0 p0 c0 {6,B} {8,B} {19,S} -8 C u0 p0 c0 {7,B} {9,B} {20,S} -9 C u0 p0 c0 {4,B} {8,B} {21,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 *2 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {9,S} - -C9H11 -1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -2 *3 C u1 p0 c0 {1,S} {3,S} {4,S} -3 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} -4 C u0 p0 c0 {2,S} {5,B} {9,B} -5 C u0 p0 c0 {4,B} {6,B} {16,S} -6 C u0 p0 c0 {5,B} {7,B} {17,S} -7 C u0 p0 c0 {6,B} {8,B} {18,S} -8 C u0 p0 c0 {7,B} {9,B} {19,S} -9 C u0 p0 c0 {4,B} {8,B} {20,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} +NO2_p +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 *1 N u0 p1 c0 {1,S} {3,D} +3 O u0 p2 c0 {2,D} -C3H5-4 +CHCH2 multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {3,D} {7,S} -3 *3 C u1 p0 c0 {2,D} {8,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} +1 *1 C u1 p0 c0 {2,S} {3,D} +2 H u0 p0 c0 {1,S} +3 C u0 p0 c0 {1,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} -C4H6-3 -1 C u0 p0 c0 {2,S} {3,D} {5,S} -2 C u0 p0 c0 {1,S} {4,D} {6,S} -3 *1 C u0 p0 c0 {1,D} {7,S} {8,S} -4 C u0 p0 c0 {2,D} {9,S} {10,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 *2 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} +C10H7 +multiplicity 2 +1 *3 C u1 p0 c0 {2,B} {9,B} +2 C u0 p0 c0 {1,B} {3,B} {11,S} +3 C u0 p0 c0 {2,B} {8,B} {12,S} +4 C u0 p0 c0 {5,B} {6,B} {14,S} +5 C u0 p0 c0 {4,B} {7,B} {15,S} +6 C u0 p0 c0 {4,B} {9,B} {13,S} +7 C u0 p0 c0 {5,B} {10,B} {16,S} +8 C u0 p0 c0 {3,B} {10,B} {17,S} +9 C u0 p0 c0 {1,B} {6,B} {10,B} +10 C u0 p0 c0 {7,B} {8,B} {9,B} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} -C4H5 +HO2 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,D} {5,S} -2 C u0 p0 c0 {1,S} {4,D} {6,S} -3 C u0 p0 c0 {1,D} {7,S} {8,S} -4 *3 C u1 p0 c0 {2,D} {9,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} -C4H6-4 -1 *1 C u0 p0 c0 {2,S} {3,D} {5,S} -2 C u0 p0 c0 {1,S} {4,D} {6,S} -3 C u0 p0 c0 {1,D} {7,S} {8,S} -4 C u0 p0 c0 {2,D} {9,S} {10,S} -5 *2 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} +C4H10O +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 *1 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 O u0 p2 c0 {3,S} {15,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 *2 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} -C4H5-3 -multiplicity 2 -1 C u0 p0 c0 {2,D} {4,S} {5,S} -2 C u0 p0 c0 {1,D} {6,S} {7,S} -3 C u0 p0 c0 {4,D} {8,S} {9,S} -4 *3 C u1 p0 c0 {1,S} {3,D} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} +CH3OOH_p +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 O u0 p2 c0 {1,S} {3,S} +3 O u0 p2 c0 {2,S} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} -C9H8 -1 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} -2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 *1 C u0 p0 c0 {2,B} {5,B} {12,S} -4 C u0 p0 c0 {2,B} {7,B} {16,S} -5 C u0 p0 c0 {3,B} {6,B} {13,S} -6 C u0 p0 c0 {5,B} {7,B} {14,S} -7 C u0 p0 c0 {4,B} {6,B} {15,S} -8 C u0 p0 c0 {1,S} {9,T} -9 C u0 p0 c0 {8,T} {17,S} +iC4H10b +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 *2 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +C5H10O2-3 +1 *1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {6,S} {16,D} {17,S} +6 O u0 p2 c0 {3,S} {5,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *2 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 *2 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u0 p2 c0 {5,D} +17 H u0 p0 c0 {5,S} C9H7 multiplicity 2 @@ -3245,52 +3198,6 @@ multiplicity 2 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {9,S} -C9H8-2 -1 C u0 p0 c0 {2,B} {3,B} {7,S} -2 *1 C u0 p0 c0 {1,B} {4,B} {10,S} -3 C u0 p0 c0 {1,B} {6,B} {14,S} -4 C u0 p0 c0 {2,B} {5,B} {11,S} -5 C u0 p0 c0 {4,B} {6,B} {12,S} -6 C u0 p0 c0 {3,B} {5,B} {13,S} -7 C u0 p0 c0 {1,S} {9,D} {15,S} -8 C u0 p0 c0 {9,D} {16,S} {17,S} -9 C u0 p0 c0 {7,D} {8,D} -10 *2 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {8,S} - -C9H7-2 -multiplicity 2 -1 C u0 p0 c0 {2,B} {5,S} {8,B} -2 C u0 p0 c0 {1,B} {3,B} {12,S} -3 C u0 p0 c0 {2,B} {4,B} {11,S} -4 C u0 p0 c0 {3,B} {6,B} {10,S} -5 C u0 p0 c0 {1,S} {9,D} {14,S} -6 C u0 p0 c0 {4,B} {8,B} {13,S} -7 C u0 p0 c0 {9,D} {15,S} {16,S} -8 *3 C u1 p0 c0 {1,B} {6,B} -9 C u0 p0 c0 {5,D} {7,D} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} - -CH3OH_p -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 O u0 p2 c0 {1,S} {6,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} - CH2OH_p multiplicity 2 1 C u1 p0 c0 {2,S} {3,S} {4,S} @@ -3299,454 +3206,395 @@ multiplicity 2 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {2,S} -CH3O_p -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 O u1 p2 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} - -CH3OOH_rC -1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 O u0 p2 c0 {1,S} {3,S} -3 O u0 p2 c0 {2,S} {7,S} -4 *2 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {3,S} - -CH3OOH_rO -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 O u0 p2 c0 {1,S} {3,S} -3 *1 O u0 p2 c0 {2,S} {7,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 *2 H u0 p0 c0 {3,S} - -CH3OOH_p -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 O u0 p2 c0 {1,S} {3,S} -3 O u0 p2 c0 {2,S} {7,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {3,S} - -CH2OOH_p -multiplicity 2 -1 C u1 p0 c0 {2,S} {4,S} {5,S} -2 O u0 p2 c0 {1,S} {3,S} -3 O u0 p2 c0 {2,S} {6,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {3,S} - -CH3OO_p -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 O u0 p2 c0 {1,S} {6,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 O u1 p2 c0 {2,S} - -CH3CH2OH_rO -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 *1 O u0 p2 c0 {1,S} {9,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 *2 H u0 p0 c0 {3,S} - -CH3CHOH_p -multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u1 p0 c0 {1,S} {3,S} {7,S} -3 O u0 p2 c0 {2,S} {8,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} - -CH2CH2OH_p -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u1 p0 c0 {1,S} {6,S} {7,S} -3 O u0 p2 c0 {1,S} {8,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} - -CH3CH2O_p -multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} -3 O u1 p2 c0 {2,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} - -CH3CHO_r1 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,D} {7,S} -3 *2 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 O u0 p2 c0 {2,D} -7 H u0 p0 c0 {2,S} - -CH3CO_p +C4H9 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u1 p0 c0 {1,S} {6,D} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 O u0 p2 c0 {2,D} +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 *3 C u1 p0 c0 {2,S} {12,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} -CH2CHO_p -multiplicity 2 -1 C u1 p0 c0 {2,S} {3,S} {4,S} -2 C u0 p0 c0 {1,S} {5,D} {6,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 O u0 p2 c0 {2,D} -6 H u0 p0 c0 {2,S} +C4H8 +1 *1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 *2 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} -CH2CO_r -1 *1 C u0 p0 c0 {2,D} {3,S} {4,S} -2 C u0 p0 c0 {1,D} {5,D} -3 *2 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 O u0 p2 c0 {2,D} +S_rad +multiplicity 3 +1 *3 S u2 p2 c0 -HCCO_p +C5H7 multiplicity 2 -1 C u0 p0 c0 {2,T} {4,S} -2 C u0 p0 c0 {1,T} {3,S} -3 O u1 p2 c0 {2,S} -4 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,T} {6,S} +2 C u0 p0 c0 {1,T} {3,S} +3 *1 C u1 p0 c0 {2,S} {4,S} {5,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} -CH3CH2OOH_rc+1 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 *1 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 O u0 p2 c0 {1,S} {4,S} -4 O u0 p2 c0 {3,S} {10,S} -5 H u0 p0 c0 {1,S} +C5H8 +1 C u0 p0 c0 {2,T} {6,S} +2 C u0 p0 c0 {1,T} {3,S} +3 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 H u0 p0 c0 {1,S} +7 *2 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +C5H9 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +5 *3 C u1 p0 c0 {3,S} {4,S} {14,S} 6 H u0 p0 c0 {1,S} -7 *2 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} -CH3CH2OOH_rC2 -1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 O u0 p2 c0 {1,S} {4,S} -4 O u0 p2 c0 {3,S} {10,S} -5 *2 H u0 p0 c0 {1,S} +C5H10O-3 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 *1 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} +4 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {4,S} {16,D} 6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} +7 *2 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u0 p2 c0 {5,D} -CH3CH2OOH_rO -1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +C5H10O-2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} 2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 O u0 p2 c0 {1,S} {4,S} -4 *1 O u0 p2 c0 {3,S} {10,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {4,S} {16,D} +6 *2 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} -10 *2 H u0 p0 c0 {4,S} - -CH3CH2OOH_p -1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 O u0 p2 c0 {1,S} {4,S} -4 O u0 p2 c0 {3,S} {10,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {4,S} - -CH3CHOOH_p -multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 C u1 p0 c0 {1,S} {3,S} {8,S} -3 O u0 p2 c0 {2,S} {4,S} -4 O u0 p2 c0 {3,S} {9,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {4,S} - -CH3CH2OO_p -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 O u0 p2 c0 {1,S} {9,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 O u1 p2 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u0 p2 c0 {5,D} -CH3CH2OO_r3 +C4H5 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 O u0 p2 c0 {1,S} {9,S} -4 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 *3 C u1 p0 c0 {2,D} {9,S} 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 *3 O u1 p2 c0 {3,S} - -CH3C(O)OOH_rO -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {3,S} {8,D} -3 O u0 p2 c0 {2,S} {4,S} -4 *1 O u0 p2 c0 {3,S} {9,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 O u0 p2 c0 {2,D} -9 *2 H u0 p0 c0 {4,S} - -CH3C(O)OOH_p -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {3,S} {8,D} -3 O u0 p2 c0 {2,S} {4,S} -4 O u0 p2 c0 {3,S} {9,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 O u0 p2 c0 {2,D} -9 H u0 p0 c0 {4,S} - -CH3C(O)OO_p -multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {3,S} {7,D} -3 O u0 p2 c0 {2,S} {8,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 O u0 p2 c0 {2,D} -8 O u1 p2 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} -CH3C(O)OO_r3 +C6H11O2-4 multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {3,S} {7,D} -3 O u0 p2 c0 {2,S} {8,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 O u0 p2 c0 {2,D} -8 *3 O u1 p2 c0 {3,S} - -C4H4 -1 C u0 p0 c0 {2,T} {5,S} -2 C u0 p0 c0 {1,T} {4,S} -3 C u0 p0 c0 {4,D} {6,S} {7,S} -4 *1 C u0 p0 c0 {2,S} {3,D} {8,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 *2 H u0 p0 c0 {4,S} +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +5 *3 C u1 p0 c0 {2,S} {7,S} {19,S} +6 C u0 p0 c0 {4,S} {7,S} {18,D} +7 O u0 p2 c0 {5,S} {6,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 O u0 p2 c0 {6,D} +19 H u0 p0 c0 {5,S} -C4H3 +C4H7 multiplicity 2 -1 C u0 p0 c0 {2,T} {5,S} -2 C u0 p0 c0 {1,T} {3,S} -3 *3 C u1 p0 c0 {2,S} {4,D} -4 C u0 p0 c0 {3,D} {6,S} {7,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {4,S} +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 *3 C u1 p0 c0 {2,S} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} -C4H6-5 -1 C u0 p0 c0 {2,D} {3,D} -2 *1 C u0 p0 c0 {1,D} {5,S} {6,S} -3 C u0 p0 c0 {1,D} {4,S} {7,S} +C4H6 +1 C u0 p0 c0 {2,T} {5,S} +2 C u0 p0 c0 {1,T} {3,S} +3 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} 4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} -5 *2 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *2 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} -C4H5-4 +C5H10O2 +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +4 *1 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {6,S} {16,D} {17,S} +6 O u0 p2 c0 {3,S} {5,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 *2 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u0 p2 c0 {5,D} +17 H u0 p0 c0 {5,S} + +NH3 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +NH2 multiplicity 2 -1 *3 C u1 p0 c0 {2,D} {5,S} -2 C u0 p0 c0 {1,D} {3,D} -3 C u0 p0 c0 {2,D} {4,S} {6,S} -4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +1 *3 N u1 p1 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +C7H7-4 +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {6,B} {12,S} +5 C u0 p0 c0 {3,B} {7,B} {13,S} +6 C u0 p0 c0 {4,B} {7,B} {14,S} +7 *3 C u1 p0 c0 {5,B} {6,B} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + +C6H11O2-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +5 *3 C u1 p0 c0 {1,S} {3,S} {18,S} +6 C u0 p0 c0 {4,S} {7,S} {19,D} +7 O u0 p2 c0 {2,S} {6,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 O u0 p2 c0 {6,D} + +C2H6O-2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 O u0 p2 c0 {1,S} {9,S} +4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} +6 *2 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} -C4H5-5 -multiplicity 2 -1 C u0 p0 c0 {2,T} {5,S} -2 C u0 p0 c0 {1,T} {3,S} -3 *3 C u1 p0 c0 {2,S} {4,S} {6,S} -4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +C2H6O-3 +1 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 O u0 p2 c0 {1,S} {2,S} +4 *2 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} -HO +HNO3_r +1 N u0 p0 c+1 {2,D} {3,S} {4,S} +2 O u0 p2 c0 {1,D} +3 *1 O u0 p2 c0 {1,S} {5,S} +4 O u0 p3 c-1 {1,S} +5 *2 H u0 p0 c0 {3,S} + +C7H7-2 multiplicity 2 -1 *1 O u1 p2 c0 {2,S} -2 *2 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {7,B} +3 C u0 p0 c0 {2,B} {4,B} {11,S} +4 C u0 p0 c0 {3,B} {5,B} {12,S} +5 C u0 p0 c0 {4,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 *3 C u1 p0 c0 {2,B} {6,B} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} -C12H8 -1 C u0 p0 c0 {3,B} {4,B} {14,S} -2 C u0 p0 c0 {5,B} {6,B} {17,S} -3 C u0 p0 c0 {1,B} {10,B} {13,S} -4 C u0 p0 c0 {1,B} {9,B} {15,S} -5 C u0 p0 c0 {2,B} {11,B} {16,S} -6 C u0 p0 c0 {2,B} {10,B} {18,S} -7 *1 C u0 p0 c0 {8,D} {9,S} {19,S} -8 C u0 p0 c0 {7,D} {11,S} {20,S} -9 C u0 p0 c0 {4,B} {7,S} {12,B} -10 C u0 p0 c0 {3,B} {6,B} {12,B} -11 C u0 p0 c0 {5,B} {8,S} {12,B} -12 C u0 p0 c0 {9,B} {10,B} {11,B} +C6H11O2-3 +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +2 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +5 *3 C u1 p0 c0 {1,S} {2,S} {18,S} +6 C u0 p0 c0 {4,S} {7,S} {19,D} +7 O u0 p2 c0 {2,S} {6,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {6,S} -19 *2 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 O u0 p2 c0 {6,D} -C12H7 -multiplicity 2 -1 *3 C u1 p0 c0 {2,D} {9,S} -2 C u0 p0 c0 {1,D} {10,S} {13,S} -3 C u0 p0 c0 {5,B} {6,B} {15,S} -4 C u0 p0 c0 {7,B} {8,B} {18,S} -5 C u0 p0 c0 {3,B} {9,B} {16,S} -6 C u0 p0 c0 {3,B} {11,B} {14,S} -7 C u0 p0 c0 {4,B} {10,B} {17,S} -8 C u0 p0 c0 {4,B} {11,B} {19,S} -9 C u0 p0 c0 {1,S} {5,B} {12,B} -10 C u0 p0 c0 {2,S} {7,B} {12,B} -11 C u0 p0 c0 {6,B} {8,B} {12,B} -12 C u0 p0 c0 {9,B} {10,B} {11,B} +C5H10-4 +1 *1 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {3,S} {4,D} {15,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *2 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} -C10H8 -1 C u0 p0 c0 {2,B} {8,B} {11,S} -2 C u0 p0 c0 {1,B} {5,B} {12,S} -3 C u0 p0 c0 {4,B} {6,B} {15,S} -4 C u0 p0 c0 {3,B} {7,B} {16,S} -5 *1 C u0 p0 c0 {2,B} {9,B} {13,S} -6 C u0 p0 c0 {3,B} {9,B} {14,S} -7 C u0 p0 c0 {4,B} {10,B} {17,S} -8 C u0 p0 c0 {1,B} {10,B} {18,S} -9 C u0 p0 c0 {5,B} {6,B} {10,B} -10 C u0 p0 c0 {7,B} {8,B} {9,B} +C9H8 +1 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 *1 C u0 p0 c0 {2,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {17,S} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 *2 H u0 p0 c0 {5,S} +12 *2 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} -C10H7 +CH3S_p multiplicity 2 -1 *3 C u1 p0 c0 {2,B} {9,B} -2 C u0 p0 c0 {1,B} {3,B} {11,S} -3 C u0 p0 c0 {2,B} {8,B} {12,S} -4 C u0 p0 c0 {5,B} {6,B} {14,S} -5 C u0 p0 c0 {4,B} {7,B} {15,S} -6 C u0 p0 c0 {4,B} {9,B} {13,S} -7 C u0 p0 c0 {5,B} {10,B} {16,S} -8 C u0 p0 c0 {3,B} {10,B} {17,S} -9 C u0 p0 c0 {1,B} {6,B} {10,B} -10 C u0 p0 c0 {7,B} {8,B} {9,B} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 S u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} -C10H8-2 -1 *1 C u0 p0 c0 {2,B} {8,B} {11,S} -2 C u0 p0 c0 {1,B} {5,B} {12,S} -3 C u0 p0 c0 {4,B} {6,B} {15,S} -4 C u0 p0 c0 {3,B} {7,B} {16,S} -5 C u0 p0 c0 {2,B} {9,B} {13,S} -6 C u0 p0 c0 {3,B} {9,B} {14,S} -7 C u0 p0 c0 {4,B} {10,B} {17,S} -8 C u0 p0 c0 {1,B} {10,B} {18,S} -9 C u0 p0 c0 {5,B} {6,B} {10,B} -10 C u0 p0 c0 {7,B} {8,B} {9,B} -11 *2 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} +HCl +1 *1 Cl u0 p3 c0 {2,S} +2 *2 H u0 p0 c0 {1,S} -C10H7-2 +NCN +multiplicity 3 +1 N u1 p1 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 N u1 p1 c0 {2,D} + +NCO multiplicity 2 -1 *3 C u1 p0 c0 {2,B} {3,B} -2 C u0 p0 c0 {1,B} {6,B} {11,S} -3 C u0 p0 c0 {1,B} {9,B} {12,S} -4 C u0 p0 c0 {5,B} {7,B} {15,S} -5 C u0 p0 c0 {4,B} {8,B} {16,S} -6 C u0 p0 c0 {2,B} {10,B} {13,S} -7 C u0 p0 c0 {4,B} {10,B} {14,S} -8 C u0 p0 c0 {5,B} {9,B} {17,S} -9 C u0 p0 c0 {3,B} {8,B} {10,B} -10 C u0 p0 c0 {6,B} {7,B} {9,B} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {8,S} +1 *1 N u1 p1 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 O u0 p2 c0 {2,D} + +C4H5-3 +multiplicity 2 +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {6,S} {7,S} +3 C u0 p0 c0 {4,D} {8,S} {9,S} +4 *3 C u1 p0 c0 {1,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +H2S_r +1 *1 S u0 p2 c0 {2,S} {3,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} diff --git a/input/kinetics/families/H_Abstraction/training/reactions.py b/input/kinetics/families/H_Abstraction/training/reactions.py index 0cdc349918..4205feded9 100644 --- a/input/kinetics/families/H_Abstraction/training/reactions.py +++ b/input/kinetics/families/H_Abstraction/training/reactions.py @@ -8,9 +8,9 @@ group additivity values in this file. """ entry( - index = 301, + index = 0, label = "H2O2 + C4H9O <=> HO2 + C4H10O", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius( A = (5.76, 'cm^3/(mol*s)'), n = 3.16, @@ -19,7 +19,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -43,9 +43,9 @@ ) entry( - index = 302, + index = 1, label = "H2O2 + C4H9O-2 <=> HO2 + C4H10O-2", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius( A = (1.35, 'cm^3/(mol*s)'), n = 3.42, @@ -54,7 +54,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -78,9 +78,9 @@ ) entry( - index = 303, + index = 2, label = "H2O2 + C4H9O-3 <=> HO2 + C4H10O-3", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius( A = (0.629, 'cm^3/(mol*s)'), n = 3.52, @@ -89,7 +89,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -113,9 +113,9 @@ ) entry( - index = 304, + index = 3, label = "H2O2 + C4H9O-4 <=> HO2 + C4H10O-4", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius( A = (2.97, 'cm^3/(mol*s)'), n = 3.39, @@ -124,7 +124,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -148,9 +148,9 @@ ) entry( - index = 305, + index = 4, label = "H2O2 + C4H9O-5 <=> HO2 + C4H10O-5", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius( A = (11.5, 'cm^3/(mol*s)'), n = 2.94, @@ -159,7 +159,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -175,9 +175,9 @@ ) entry( - index = 306, + index = 5, label = "H2O2 + C4H9O-6 <=> HO2 + C4H10O-6", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius( A = (1.75, 'cm^3/(mol*s)'), n = 2.91, @@ -186,7 +186,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -202,9 +202,9 @@ ) entry( - index = 307, + index = 6, label = "H2O2 + C4H9O-7 <=> HO2 + C4H10O-7", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius( A = (34.6, 'cm^3/(mol*s)'), n = 3.05, @@ -213,7 +213,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -229,9 +229,9 @@ ) entry( - index = 308, + index = 7, label = "H2O2 + C4H9O-8 <=> HO2 + C4H10O-8", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius( A = (0.611, 'cm^3/(mol*s)'), n = 3.53, @@ -240,7 +240,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -256,9 +256,9 @@ ) entry( - index = 309, + index = 8, label = "H2O2 + C4H9O-9 <=> HO2 + C4H10O-9", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius( A = (0.42, 'cm^3/(mol*s)'), n = 3.53, @@ -267,7 +267,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -283,9 +283,9 @@ ) entry( - index = 500, + index = 9, label = "CH2O + C4H7 <=> HCO_r3 + C4H8", - degeneracy = 4, + degeneracy = 4.0, kinetics = Arrhenius( A = (0.0613, 'cm^3/(mol*s)'), n = 3.95, @@ -294,7 +294,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -319,9 +319,9 @@ ) entry( - index = 501, + index = 10, label = "C3H8 + C4H9O-10 <=> C3H7 + C4H10O-10", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius( A = (1.822e-06, 'cm^3/(mol*s)'), n = 5.11, @@ -330,7 +330,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -347,9 +347,9 @@ ) entry( - index = 502, + index = 11, label = "C4H10O-11 + C3H7 <=> C4H9O-11 + C3H8", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius( A = (2.12e-06, 'cm^3/(mol*s)'), n = 5.06, @@ -358,7 +358,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -375,9 +375,9 @@ ) entry( - index = 503, + index = 12, label = "C4H8 + C4H9O-12 <=> C4H7 + C4H10O-12", - degeneracy = 6, + degeneracy = 6.0, kinetics = Arrhenius( A = (5.034e-05, 'cm^3/(mol*s)'), n = 4.89, @@ -386,7 +386,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -403,9 +403,9 @@ ) entry( - index = 504, + index = 13, label = "C4H8 + C4H9O-10 <=> C4H7 + C4H10O-10", - degeneracy = 6, + degeneracy = 6.0, kinetics = Arrhenius( A = (8.64e-05, 'cm^3/(mol*s)'), n = 4.52, @@ -414,7 +414,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -431,9 +431,9 @@ ) entry( - index = 505, + index = 14, label = "C4H8 + C4H9O-11 <=> C4H7 + C4H10O-11", - degeneracy = 6, + degeneracy = 6.0, kinetics = Arrhenius( A = (2.946e-05, 'cm^3/(mol*s)'), n = 5.07, @@ -442,7 +442,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -459,9 +459,9 @@ ) entry( - index = 506, + index = 15, label = "C4H8 + C4H9O-13 <=> C4H7 + C4H10O-13", - degeneracy = 6, + degeneracy = 6.0, kinetics = Arrhenius( A = (3.498, 'cm^3/(mol*s)'), n = 3.74, @@ -470,7 +470,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -487,9 +487,9 @@ ) entry( - index = 507, + index = 16, label = "C3H6 + C4H9O-12 <=> C3H5 + C4H10O-12", - degeneracy = 3, + degeneracy = 3.0, kinetics = Arrhenius( A = (0.0001008, 'cm^3/(mol*s)'), n = 4.75, @@ -498,7 +498,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -519,9 +519,9 @@ ) entry( - index = 508, + index = 17, label = "C3H6 + C4H9O-10 <=> C3H5 + C4H10O-10", - degeneracy = 3, + degeneracy = 3.0, kinetics = Arrhenius( A = (4.92e-06, 'cm^3/(mol*s)'), n = 4.98, @@ -530,7 +530,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -551,9 +551,9 @@ ) entry( - index = 509, + index = 18, label = "C3H6 + C4H9O-11 <=> C3H5 + C4H10O-11", - degeneracy = 3, + degeneracy = 3.0, kinetics = Arrhenius( A = (9.33e-06, 'cm^3/(mol*s)'), n = 4.97, @@ -562,7 +562,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -579,9 +579,9 @@ ) entry( - index = 510, + index = 19, label = "C3H6 + C4H9O-13 <=> C3H5 + C4H10O-13", - degeneracy = 3, + degeneracy = 3.0, kinetics = Arrhenius( A = (0.357, 'cm^3/(mol*s)'), n = 3.9, @@ -590,7 +590,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -607,9 +607,9 @@ ) entry( - index = 511, + index = 20, label = "C2H6 + C4H9O-12 <=> C2H5 + C4H10O-12", - degeneracy = 6, + degeneracy = 6.0, kinetics = Arrhenius( A = (1.926e-05, 'cm^3/(mol*s)'), n = 5.28, @@ -618,7 +618,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -639,9 +639,9 @@ ) entry( - index = 512, + index = 21, label = "C4H10O-10 + C2H5 <=> C4H9O-10 + C2H6", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius( A = (1.41e-05, 'cm^3/(mol*s)'), n = 4.83, @@ -650,7 +650,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -671,9 +671,9 @@ ) entry( - index = 513, + index = 22, label = "C4H10O-11 + C2H5 <=> C4H9O-11 + C2H6", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius( A = (8.5e-06, 'cm^3/(mol*s)'), n = 5.01, @@ -682,7 +682,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -699,9 +699,9 @@ ) entry( - index = 514, + index = 23, label = "C2H6 + C4H9O-13 <=> C2H5 + C4H10O-13", - degeneracy = 6, + degeneracy = 6.0, kinetics = Arrhenius( A = (0.03042, 'cm^3/(mol*s)'), n = 4.52, @@ -710,7 +710,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -727,9 +727,9 @@ ) entry( - index = 515, + index = 24, label = "C4H10O-10 + C2H3 <=> C4H9O-10 + C2H4", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius( A = (5.49, 'cm^3/(mol*s)'), n = 3.33, @@ -738,7 +738,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -759,9 +759,9 @@ ) entry( - index = 516, + index = 25, label = "C4H10O-12 + C3H5-2 <=> C4H9O-12 + C3H6-2", - degeneracy = 6, + degeneracy = 6.0, kinetics = Arrhenius( A = (0.0001866, 'cm^3/(mol*s)'), n = 4.87, @@ -770,7 +770,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -787,9 +787,9 @@ ) entry( - index = 517, + index = 26, label = "C4H10O-11 + C3H5-2 <=> C4H9O-11 + C3H6-2", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius( A = (0.0256, 'cm^3/(mol*s)'), n = 4.09, @@ -798,7 +798,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -815,9 +815,9 @@ ) entry( - index = 518, + index = 27, label = "C3H6O + C4H9O-12 <=> C3H5O + C4H10O-12", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius( A = (0.000312, 'cm^3/(mol*s)'), n = 4.31, @@ -826,7 +826,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -843,9 +843,9 @@ ) entry( - index = 519, + index = 28, label = "C4H10O-10 + C3H5O <=> C4H9O-10 + C3H6O", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius( A = (0.000485, 'cm^3/(mol*s)'), n = 4.37, @@ -854,7 +854,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -871,9 +871,9 @@ ) entry( - index = 520, + index = 29, label = "C4H10O-11 + C3H5O <=> C4H9O-11 + C3H6O", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius( A = (0.00368, 'cm^3/(mol*s)'), n = 4.02, @@ -882,7 +882,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -899,9 +899,9 @@ ) entry( - index = 521, + index = 30, label = "C4H8O + H <=> C4H7O + H2", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius( A = (2.08e+07, 'cm^3/(mol*s)'), n = 1.84, @@ -910,7 +910,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -927,9 +927,9 @@ ) entry( - index = 522, + index = 31, label = "C4H8 + C3H5O-2 <=> C4H7 + C3H6O-2", - degeneracy = 6, + degeneracy = 6.0, kinetics = Arrhenius( A = (4.512e-07, 'cm^3/(mol*s)'), n = 5.77, @@ -938,7 +938,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -955,9 +955,9 @@ ) entry( - index = 525, + index = 32, label = "C4H8-2 + HO2_r3 <=> C4H7-2 + H2O2", - degeneracy = 6, + degeneracy = 6.0, kinetics = Arrhenius( A = (0.00346998, 'cm^3/(mol*s)'), n = 4.65, @@ -966,7 +966,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""SSM CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -983,9 +983,9 @@ ) entry( - index = 527, + index = 33, label = "H2O2 + C4H7-3 <=> HO2 + C4H8-3", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius( A = (0.875, 'cm^3/(mol*s)'), n = 3.59, @@ -994,7 +994,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""SSM CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -1013,9 +1013,9 @@ ) entry( - index = 529, + index = 34, label = "C4H8-4 + HO2_r3 <=> C4H7-4 + H2O2", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius( A = (0.000508, 'cm^3/(mol*s)'), n = 4.59, @@ -1024,7 +1024,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""SSM CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -1043,9 +1043,9 @@ ) entry( - index = 531, + index = 35, label = "H2O2 + C4H7-5 <=> HO2 + C4H8-5", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius( A = (2, 'cm^3/(mol*s)'), n = 3.52, @@ -1054,7 +1054,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""SSM CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -1073,9 +1073,9 @@ ) entry( - index = 534, + index = 36, label = "H2O2 + C4H7O-2 <=> HO2 + C4H8O-2", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius( A = (0.0699, 'cm^3/(mol*s)', '*|/', 3), n = 3.75, @@ -1084,7 +1084,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MHS CBS-QB3 w/1dHR calculations""", longDesc = u""" @@ -1108,9 +1108,9 @@ ) entry( - index = 536, + index = 37, label = "H2O2 + CH3O2 <=> HO2 + CH4O2", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius( A = (0.184, 'cm^3/(mol*s)', '*|/', 3), n = 3.96, @@ -1119,7 +1119,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MHS CBS-QB3 w/1dHR calculations""", longDesc = u""" @@ -1143,9 +1143,9 @@ ) entry( - index = 538, + index = 38, label = "C4H8-4 + CH3O2 <=> C4H7-4 + CH4O2", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius( A = (0.01482, 'cm^3/(mol*s)', '*|/', 3), n = 4.313, @@ -1154,7 +1154,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations, w/1dHR corrections""", longDesc = u""" @@ -1187,9 +1187,9 @@ ) entry( - index = 539, + index = 39, label = "H2O2 + C3H5 <=> HO2 + C3H6", - degeneracy = 4, + degeneracy = 4.0, kinetics = Arrhenius( A = (0.0351, 'cm^3/(mol*s)', '*|/', 3), n = 4.22, @@ -1198,7 +1198,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MHS CBS-QB3 w/1dHR calculations""", longDesc = u""" @@ -1222,9 +1222,9 @@ ) entry( - index = 540, + index = 40, label = "C4H8O-3 + HO2_r3 <=> C4H7O-3 + H2O2", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius( A = (0.000191, 'cm^3/(mol*s)', '*|/', 3), n = 4.25, @@ -1233,7 +1233,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MHS CBS-QB3 w/o 1dHR calculations""", longDesc = u""" @@ -1250,9 +1250,9 @@ ) entry( - index = 1002, + index = 41, label = "C4H10O-10 + C3H7 <=> C4H9O-10 + C3H8", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius( A = (2.35e-06, 'cm^3/(mol*s)'), n = 4.84, @@ -1261,7 +1261,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", longDesc = u""" @@ -1282,9 +1282,9 @@ ) entry( - index = 1003, + index = 42, label = "C3H6O-3 + OH <=> C3H5O-3 + H2O", - degeneracy = 6, + degeneracy = 6.0, kinetics = Arrhenius( A = (132.6, 'cm^3/(mol*s)'), n = 3.29, @@ -1293,7 +1293,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""John Simmie, G3 calculations. Rate constant per H atom.""", longDesc = u""" @@ -1312,9 +1312,9 @@ ) entry( - index = 1004, + index = 43, label = "C4H8O-4 + OH <=> C4H7O-4 + H2O", - degeneracy = 3, + degeneracy = 3.0, kinetics = Arrhenius( A = (399, 'cm^3/(mol*s)'), n = 3.08, @@ -1323,7 +1323,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""John Simmie, G3 calculations. Rate constant per H atom.""", longDesc = u""" @@ -1342,9 +1342,9 @@ ) entry( - index = 1005, + index = 44, label = "C4H8O-5 + OH <=> C4H7O-5 + H2O", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius( A = (236, 'cm^3/(mol*s)'), n = 3.15, @@ -1353,7 +1353,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""John Simmie, G3 calculations. Rate constant per H atom.""", longDesc = u""" @@ -1372,9 +1372,9 @@ ) entry( - index = 1006, + index = 45, label = "C4H8O-6 + OH <=> C4H7O-6 + H2O", - degeneracy = 3, + degeneracy = 3.0, kinetics = Arrhenius( A = (1.35, 'cm^3/(mol*s)'), n = 3.81, @@ -1383,7 +1383,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""John Simmie, G3 calculations. Rate constant per H atom.""", longDesc = u""" @@ -1402,9 +1402,9 @@ ) entry( - index = 1007, + index = 46, label = "C5H10O + OH <=> C5H9O + H2O", - degeneracy = 3, + degeneracy = 3.0, kinetics = Arrhenius( A = (2568, 'cm^3/(mol*s)'), n = 2.9, @@ -1413,7 +1413,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""John Simmie, G3 calculations. Rate constant per H atom.""", longDesc = u""" @@ -1432,9 +1432,9 @@ ) entry( - index = 1008, + index = 47, label = "C5H10O-2 + OH <=> C5H9O-2 + H2O", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius( A = (4920, 'cm^3/(mol*s)'), n = 2.7, @@ -1443,7 +1443,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""John Simmie, G3 calculations. Rate constant per H atom.""", longDesc = u""" @@ -1462,9 +1462,9 @@ ) entry( - index = 1009, + index = 48, label = "C5H10O-3 + OH <=> C5H9O-3 + H2O", - degeneracy = 6, + degeneracy = 6.0, kinetics = Arrhenius( A = (15.54, 'cm^3/(mol*s)'), n = 3.54, @@ -1473,7 +1473,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""John Simmie, G3 calculations. Rate constant per H atom.""", longDesc = u""" @@ -1492,9 +1492,9 @@ ) entry( - index = 1010, + index = 49, label = "C4H10O-4 + OH <=> H2O + C4H9O-4", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius( A = (3610, 'cm^3/(mol*s)'), n = 2.89, @@ -1503,6 +1503,7 @@ Tmin = (700, 'K'), Tmax = (2000, 'K'), ), + rank = 10, shortDesc = u"""Zador CCSD(T) calc""", longDesc = u""" @@ -1512,1399 +1513,1752 @@ ) entry( - index = 1201, - label = "CH3CH2NH2_1 + H <=> CH2CH2NH2 + H2", - degeneracy = 3, + index = 50, + label = "CH4b + SH <=> CH3_p1 + H2S", + degeneracy = 4.0, kinetics = Arrhenius( - A = (1.6e+13, 'cm^3/(mol*s)'), - n = 0, - Ea = (8174, 'cal/mol'), + A = (469, 'cm^3/(mol*s)'), + n = 3.02, + Ea = (66.3, 'kJ/mol'), T0 = (1, 'K'), - Tmin = (700, 'K'), + Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: Ethylamine""", + rank = 10, + shortDesc = u"""Glarborg CBS-QB3 calc""", longDesc = u""" -CBS-QB3 -doi: 10.1016/j.combustflame.2015.10.032 +Rate comes from quantum calculation at CBS-QB3 level +J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 """, ) entry( - index = 1202, - label = "CH3CH2NH2_2 + H <=> CH3CHNH2 + H2", - degeneracy = 2, + index = 51, + label = "C2H6 + SH <=> C2H5b + H2S", + degeneracy = 6.0, kinetics = Arrhenius( - A = (1.16e+13, 'cm^3/(mol*s)'), - n = 0, - Ea = (3585, 'cal/mol'), + A = (263, 'cm^3/(mol*s)'), + n = 3.41, + Ea = (42.2, 'kJ/mol'), T0 = (1, 'K'), - Tmin = (700, 'K'), + Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: Ethylamine""", + rank = 10, + shortDesc = u"""Glarborg CBS-QB3 calc""", longDesc = u""" -CBS-QB3 -doi: 10.1016/j.combustflame.2015.10.032 +Rate comes from quantum calculation at CBS-QB3 level +J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 """, ) entry( - index = 1203, - label = "CH3CH2NH2_3 + H <=> CH3CH2NH + H2", - degeneracy = 2, + index = 52, + label = "C3H8b + SH <=> CH2CH2CH3 + H2S", + degeneracy = 6.0, kinetics = Arrhenius( - A = (5.47e+12, 'cm^3/(mol*s)'), - n = 0, - Ea = (6907, 'cal/mol'), + A = (512, 'cm^3/(mol*s)'), + n = 3.39, + Ea = (43.2, 'kJ/mol'), T0 = (1, 'K'), - Tmin = (700, 'K'), + Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: Ethylamine""", + rank = 10, + shortDesc = u"""Glarborg CBS-QB3 calc""", longDesc = u""" -CBS-QB3 -doi: 10.1016/j.combustflame.2015.10.032 +Rate comes from quantum calculation at CBS-QB3 level +J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 """, ) entry( - index = 1204, - label = "CH3CH2NH2_1 + CH3_r3 <=> CH2CH2NH2 + CH4", - degeneracy = 3, + index = 53, + label = "C3H8 + SH <=> CH3CHCH3 + H2S", + degeneracy = 2.0, kinetics = Arrhenius( - A = (6.00e+12, 'cm^3/(mol*s)'), - n = 0, - Ea = (12620, 'cal/mol'), + A = (3.16e+06, 'cm^3/(mol*s)'), + n = 1.79, + Ea = (34.6, 'kJ/mol'), T0 = (1, 'K'), - Tmin = (700, 'K'), + Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: Ethylamine""", + rank = 10, + shortDesc = u"""Glarborg CBS-QB3 calc""", longDesc = u""" -CBS-QB3 -doi: 10.1016/j.combustflame.2015.10.032 +Rate comes from quantum calculation at CBS-QB3 level +J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 """, ) entry( - index = 1205, - label = "CH3CH2NH2_2 + CH3_r3 <=> CH3CHNH2 + CH4", - degeneracy = 2, + index = 54, + label = "C4H10b + SH <=> CH3CHCH2CH3 + H2S", + degeneracy = 4.0, kinetics = Arrhenius( - A = (1.23e+13, 'cm^3/(mol*s)'), - n = 0, - Ea = (7911, 'cal/mol'), + A = (19400, 'cm^3/(mol*s)'), + n = 2.53, + Ea = (31.3, 'kJ/mol'), T0 = (1, 'K'), - Tmin = (700, 'K'), + Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: Ethylamine""", + rank = 10, + shortDesc = u"""Glarborg CBS-QB3 calc""", longDesc = u""" -CBS-QB3 -doi: 10.1016/j.combustflame.2015.10.032 +Rate comes from quantum calculation at CBS-QB3 level +J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 """, ) entry( - index = 1206, - label = "CH3CH2NH2_3 + CH3_r3 <=> CH3CH2NH + CH4", - degeneracy = 2, + index = 55, + label = "C2H4 + SH <=> CHCH2 + H2S", + degeneracy = 4.0, kinetics = Arrhenius( - A = (2.23e+12, 'cm^3/(mol*s)'), - n = 0, - Ea = (9441, 'cal/mol'), + A = (0.178, 'cm^3/(mol*s)'), + n = 3.31, + Ea = (81.3, 'kJ/mol'), T0 = (1, 'K'), - Tmin = (700, 'K'), + Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: Ethylamine""", + rank = 10, + shortDesc = u"""Glarborg CBS-QB3 calc""", longDesc = u""" -CBS-QB3 -doi: 10.1016/j.combustflame.2015.10.032 +Rate comes from quantum calculation at CBS-QB3 level +J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 """, ) entry( - index = 1207, - label = "CH3CH2NH2_1 + NH2 <=> CH2CH2NH2 + NH3", - degeneracy = 3, + index = 56, + label = "C3H6 + SH <=> CH2CHCH2 + H2S", + degeneracy = 3.0, kinetics = Arrhenius( - A = (9.21e+12, 'cm^3/(mol*s)'), - n = 0, - Ea = (9393, 'cal/mol'), + A = (1.2, 'cm^3/(mol*s)'), + n = 3.79, + Ea = (9.9, 'kJ/mol'), T0 = (1, 'K'), - Tmin = (700, 'K'), + Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: Ethylamine""", + rank = 10, + shortDesc = u"""Glarborg CBS-QB3 calc""", longDesc = u""" -CBS-QB3 -doi: 10.1016/j.combustflame.2015.10.032 +Rate comes from quantum calculation at CBS-QB3 level +J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 """, ) entry( - index = 1208, - label = "CH3CH2NH2_2 + NH2 <=> CH3CHNH2 + NH3", - degeneracy = 2, + index = 57, + label = "C4H8-4 + SH <=> CH2CHCHCH3 + H2S", + degeneracy = 2.0, kinetics = Arrhenius( - A = (8.01e+12, 'cm^3/(mol*s)'), - n = 0, - Ea = (4493, 'cal/mol'), + A = (13.2, 'cm^3/(mol*s)'), + n = 3.4, + Ea = (0.4, 'kJ/mol'), T0 = (1, 'K'), - Tmin = (700, 'K'), + Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: Ethylamine""", + rank = 10, + shortDesc = u"""Glarborg CBS-QB3 calc""", longDesc = u""" -CBS-QB3 -doi: 10.1016/j.combustflame.2015.10.032 +Rate comes from quantum calculation at CBS-QB3 level +J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 """, ) entry( - index = 1209, - label = "CH3CH2NH2_3 + NH2 <=> CH3CH2NH + NH3", - degeneracy = 2, + index = 58, + label = "C4H8-6 + SH <=> CH2CCH2CH3 + H2S", + degeneracy = 1.0, kinetics = Arrhenius( - A = (2.14e+12, 'cm^3/(mol*s)'), - n = 0, - Ea = (5927, 'cal/mol'), + A = (162, 'cm^3/(mol*s)'), + n = 3.32, + Ea = (36.5, 'kJ/mol'), T0 = (1, 'K'), - Tmin = (700, 'K'), + Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: Ethylamine""", + rank = 10, + shortDesc = u"""Glarborg CBS-QB3 calc""", longDesc = u""" -CBS-QB3 -doi: 10.1016/j.combustflame.2015.10.032 +Rate comes from quantum calculation at CBS-QB3 level +J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 """, ) entry( - index = 1210, - label = "CH3CH2NH2_1 + OH <=> CH2CH2NH2 + H2O", - degeneracy = 3, + index = 59, + label = "C3H4-1 + SH <=> CH2CCH + H2S", + degeneracy = 4.0, kinetics = Arrhenius( - A = (7.94e+02, 'cm^3/(mol*s)'), - n = 2.97, - Ea = (-1040, 'cal/mol'), + A = (151, 'cm^3/(mol*s)'), + n = 3.37, + Ea = (30.2, 'kJ/mol'), T0 = (1, 'K'), - Tmin = (700, 'K'), + Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, - shortDesc = u"""VTST CCSD(T)/6-311++g(2d,2p)""", + rank = 10, + shortDesc = u"""Glarborg CBS-QB3 calc""", longDesc = u""" -S. Li, E. Dames, D.F. Davidson, R.K. Hanson -"High-Temperature Measurements of the Reactions of OH with Ethylamine and Dimethylamine" -The Journal of Physical Chemistry A, 2014, 118, 70-77 -doi: 10.1021/jp411141w -(with geometries from http://dx.doi.org/10.1021/ct7002786 CCSD(T)/6-311++G(2d,2p) single-point calculations) +Rate comes from quantum calculation at CBS-QB3 level +J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 """, ) entry( - index = 1211, - label = "CH3CH2NH2_2 + OH <=> CH3CHNH2 + H2O", - degeneracy = 2, + index = 60, + label = "C4H6 + SH <=> CHCCHCH3 + H2S", + degeneracy = 2.0, kinetics = Arrhenius( - A = (3.28e+05, 'cm^3/(mol*s)'), - n = 2.24, - Ea = (-3040, 'cal/mol'), + A = (66.2, 'cm^3/(mol*s)'), + n = 3.32, + Ea = (8.01, 'kJ/mol'), T0 = (1, 'K'), - Tmin = (700, 'K'), + Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, - shortDesc = u"""VTST CCSD(T)/6-311++g(2d,2p)""", + rank = 10, + shortDesc = u"""Glarborg CBS-QB3 calc""", longDesc = u""" -S. Li, E. Dames, D.F. Davidson, R.K. Hanson -"High-Temperature Measurements of the Reactions of OH with Ethylamine and Dimethylamine" -The Journal of Physical Chemistry A, 2014, 118, 70-77 -doi: 10.1021/jp411141w -(with geometries from http://dx.doi.org/10.1021/ct7002786 CCSD(T)/6-311++G(2d,2p) single-point calculations) +Rate comes from quantum calculation at CBS-QB3 level +J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 """, ) entry( - index = 1212, - label = "CH3CH2NH2_3 + OH <=> CH3CH2NH + H2O", - degeneracy = 2, + index = 61, + label = "O_rad + HNCN <=> OH_p23 + NCN", + degeneracy = 1.0, kinetics = Arrhenius( - A = (1.12e+05, 'cm^3/(mol*s)'), - n = 2.36, - Ea = (-2860, 'cal/mol'), + A = (1.48e+22, 'cm^3/(mol*s)'), + n = -3.37, + Ea = (5429, 'cal/mol'), T0 = (1, 'K'), - Tmin = (700, 'K'), - Tmax = (2000, 'K'), + Tmin = (300, 'K'), + Tmax = (3000, 'K'), ), - rank = 3, - shortDesc = u"""VTST CCSD(T)/6-311++g(2d,2p)""", + rank = 4, + shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", longDesc = u""" -S. Li, E. Dames, D.F. Davidson, R.K. Hanson -"High-Temperature Measurements of the Reactions of OH with Ethylamine and Dimethylamine" -The Journal of Physical Chemistry A, 2014, 118, 70-77 -doi: 10.1021/jp411141w -(with geometries from http://dx.doi.org/10.1021/ct7002786 CCSD(T)/6-311++G(2d,2p) single-point calculations) +k8 in S. Xu, M.C. Lin, Proceedings of the Combustion Institute, 2009, 32, 99-106, doi: 10.1016/j.proci.2008.07.011 +Done at the CCSD(T)/6-311+G(3df,2p)//CCSD/6-311++G(d,p) level of theory +The paper reports on four pathways to get to the same products, but only one is considered hydrogen abstraction. """, ) entry( - index = 1213, - label = "N2H4 + H <=> N2H3 + H2", - degeneracy = 4, + index = 62, + label = "O2 + HNCN <=> HO2 + NCN", + degeneracy = 2.0, kinetics = Arrhenius( - A = (1.48e+08, 'cm^3/(mol*s)'), - n = 1.69, - Ea = (4000, 'cal/mol'), + A = (1.61e+08, 'cm^3/(mol*s)'), + n = 1.25, + Ea = (24443, 'cal/mol'), T0 = (1, 'K'), - Tmin = (700, 'K'), - Tmax = (2000, 'K'), + Tmin = (300, 'K'), + Tmax = (3000, 'K'), ), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: Ethylamine""", + rank = 4, + shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", longDesc = u""" -CBS-QB3 +k13 in S. Xu, M.C. Lin, Proceedings of the Combustion Institute, 2009, 32, 99-106, doi: 10.1016/j.proci.2008.07.011 +Done at the CCSD(T)/6-311+G(3df,2p)//CCSD/6-311++G(d,p) level of theory +The paper reports on two pathways to get to the same products, but only one is considered hydrogen abstraction. """, ) entry( - index = 1214, - label = "N2H4 + CH3_r3 <=> N2H3 + CH4", - degeneracy = 4, + index = 63, + label = "N + H2 <=> NH_p + H_p", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.6e+14, 'cm^3/(mol*s)'), n=0, Ea=(25138, 'cal/mol'), T0=(1, 'K')), + rank = 1, + shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", + longDesc = +u""" +D.F. Davidson, R.K. Hanson, Int. J. Chem. Kin., 1990, 22(8), 843-861, doi: 10.1002/kin.550220805 +""", +) + +entry( + index = 64, + label = "N2H4 + NO <=> N2H3 + HNO_p", + degeneracy = 4.0, kinetics = Arrhenius( - A = (1.77e+01, 'cm^3/(mol*s)'), - n = 3.60, - Ea = (3500, 'cal/mol'), + A = (64.4, 'cm^3/(mol*s)'), + n = 3.16, + Ea = (30488, 'cal/mol'), T0 = (1, 'K'), - Tmin = (700, 'K'), + Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: Ethylamine""", + rank = 4, + shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", longDesc = u""" -CBS-QB3 +P. Raghunath, Y.H. Lin, M.C. Lin, Computational and Theoretical Chemistry, 2014, 1046, 73-80, doi: 10.1016/j.comptc.2014.07.011 +calculations done at the CCSD(T)/CBS//CCSD level of theoty, +and the moment of inertia and harmonic vibrational frequencies were obtained by the CCSD/6-31G(d,p) level """, ) entry( - index = 1215, - label = "N2H4 + NH2 <=> N2H3 + NH3", - degeneracy = 4, + index = 65, + label = "HNCN + OH <=> H2O_p + NCN", + degeneracy = 1.0, kinetics = Arrhenius( - A = (2.59e+03, 'cm^3/(mol*s)'), - n = 2.83, - Ea = (700, 'cal/mol'), + A = (104000, 'cm^3/(mol*s)'), + n = 2.48, + Ea = (-1886, 'cal/mol'), T0 = (1, 'K'), - Tmin = (700, 'K'), - Tmax = (2000, 'K'), + Tmin = (300, 'K'), + Tmax = (3000, 'K'), ), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: Ethylamine""", + rank = 4, + shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", longDesc = u""" -CBS-QB3 +k7 in: S. Xu, M.C. Lin, J. Phys. Chem. A, 2007, 111, 6730-6740, doi: 10.1021/jp069038+ +Done at the CCSD(T)/6-311+G(3df,2p)//B3LYP/6-311+G(3df,2p) level of theory """, ) entry( - index = 1216, - label = "CH3CHNH_1 + H <=> CH2CHNH + H2", - degeneracy = 3, + index = 66, + label = "NH3_r + NO <=> NH2_p + HNO_p", + degeneracy = 3.0, kinetics = Arrhenius( - A = (3.98e+04, 'cm^3/(mol*s)'), - n = 2.76, - Ea = (4400, 'cal/mol'), + A = (1.04e+07, 'cm^3/(mol*s)'), + n = 1.73, + Ea = (56544, 'cal/mol'), T0 = (1, 'K'), - Tmin = (700, 'K'), - Tmax = (2000, 'K'), + Tmin = (300, 'K'), + Tmax = (5000, 'K'), ), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: Ethylamine""", + rank = 4, + shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", longDesc = u""" -CBS-QB3 +A.M. Mebel, E.W.G. Diau, M.C. Lin, K.Morokuma, J. Phys. Chem., 1996, 100, 7517-7525, doi: 10.1021/jp953644f +k1 on p. 7519 +calculations done at the UMP2/6-311G-(d,p)//UMP2/6-311G(d,p) level of theory """, ) entry( - index = 1217, - label = "CH3CHNH_2 + H <=> CH3CHN + H2", - degeneracy = 1, + index = 67, + label = "NH2 + H2 <=> NH3 + H_p", + degeneracy = 2.0, kinetics = Arrhenius( - A = (1.19e+07, 'cm^3/(mol*s)'), - n = 1.96, - Ea = (2400, 'cal/mol'), + A = (323000, 'cm^3/(mol*s)'), + n = 2.23, + Ea = (7168, 'cal/mol'), T0 = (1, 'K'), - Tmin = (700, 'K'), - Tmax = (2000, 'K'), + Tmin = (300, 'K'), + Tmax = (5000, 'K'), ), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: Ethylamine""", + rank = 4, + shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", longDesc = u""" -CBS-QB3 +A.M. Mebel, L.V. Moskaleva, M.C. Lin, J. Molec. Struc. (Theochem), 1999, 461-462, 223-238, doi: 10.1016/S0166-1280(98)00423-0 +k1_theo on p. 229 +calculations done at the G2M//B3LYP/6-311G(d,p) level of theory """, ) entry( - index = 1230, - label = "NH + CH4b <=> NH2b + CH3_p1", - degeneracy = 4, + index = 68, + label = "NH2 + CH4b <=> NH3 + CH3_p1", + degeneracy = 4.0, kinetics = Arrhenius( - A = (9e13, 'cm^3/(mol*s)', '*|/', 1.5), - n = 0, - Ea = (84, 'kJ/mol', '+|-', 5), + A = (13600, 'cm^3/(mol*s)'), + n = 2.87, + Ea = (10691, 'cal/mol'), T0 = (1, 'K'), - Tmin = (1150, 'K'), - Tmax = (1500, 'K'), + Tmin = (300, 'K'), + Tmax = (5000, 'K'), ), - rank = 1, - shortDesc = u"""Wagner""", - longDesc = + rank = 4, + shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", + longDesc = u""" -Experimental measurements - -Michael Rohrig and Heinz Georg Wagner -A kinetic study about the reactions of NH(X3\Sigma-) with hydrocarbons part 1: Saturated hydrocarbons and acetaldehyde -Berichte der Bunsengesellschaft fur physikalische Chemie Volume 98, Issue 6, pages 858-863, June 1994 -DOI: 10.1002/bbpc.19940980615 +A.M. Mebel, L.V. Moskaleva, M.C. Lin, J. Molec. Struc. (Theochem), 1999, 461-462, 223-238, doi: 10.1016/S0166-1280(98)00423-0 +k2 on p. 232 +calculations done at the G2M//B3LYP/6-311G(d,p) level of theory """, ) entry( - index = 1231, - label = "NH + C2H6 <=> NH2b + C2H5b", - degeneracy = 6, + index = 69, + label = "NH2 + H2O <=> NH3 + OH_p1", + degeneracy = 2.0, kinetics = Arrhenius( - A = (7e13, 'cm^3/(mol*s)', '*|/', 1.75), + A = (2.62e+13, 'cm^3/(mol*s)'), n = 0, - Ea = (70, 'kJ/mol', '+|-', 5), + Ea = (16846, 'cal/mol'), T0 = (1, 'K'), - Tmin = (1150, 'K'), - Tmax = (1500, 'K'), + Tmin = (300, 'K'), + Tmax = (5000, 'K'), ), - rank = 1, - shortDesc = u"""Wagner""", - longDesc = + rank = 4, + shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", + longDesc = u""" -Experimental measurements - -Michael Rohrig and Heinz Georg Wagner -A kinetic study about the reactions of NH(X3\Sigma-) with hydrocarbons part 1: Saturated hydrocarbons and acetaldehyde -Berichte der Bunsengesellschaft fur physikalische Chemie Volume 98, Issue 6, pages 858-863, June 1994 -DOI: 10.1002/bbpc.19940980615 +A.M. Mebel, L.V. Moskaleva, M.C. Lin, J. Molec. Struc. (Theochem), 1999, 461-462, 223-238, doi: 10.1016/S0166-1280(98)00423-0 +k4 on p. 233 +calculations done at the G2M//B3LYP/6-311G(d,p) level of theory +A lower and upper rate limits were given. Here an average rate was taken. +Fitted to a 2 parameter Arrhenius with a coefficient of determination of 0.9943 """, ) entry( - index = 1232, - label = "NH + HNCO <=> NH2b + NCO", - degeneracy = 1, + index = 70, + label = "H2S_r + H <=> SH_p1 + H2_p", + degeneracy = 2.0, kinetics = Arrhenius( - A = (6.26e12, 'cm^3/(mol*s)'), - n = 1.82, - Ea = (99.82, 'kJ/mol'), + A = (3.5e+07, 'cm^3/(mol*s)'), + n = 1.94, + Ea = (904, 'cal/mol'), T0 = (1, 'K'), - Tmin = (1000, 'K'), - Tmax = (3000, 'K'), + Tmin = (190, 'K'), + Tmax = (2237, 'K'), ), - rank = 3, - shortDesc = u"""Sun""", - longDesc = + rank = 1, + shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", + longDesc = u""" -calculated at UQCISD(T)/6-311G** level -Zhen-Feng Xu and Jia-Zhong Sun -Theoretical Study on the Reaction Path and Variational Rate Constant of the Reaction HNCO + NH => NCO + NH2 -J. Phys. Chem. A, 1998, 102 (7), pp 1194-1199 -DOI: 10.1021/jp972959n +J. Peng, X. Hu, P. Marshall, J. Phys. Chem. A, 1999, 103, 5307-5311, doi: 10.1021/jp984242l +Combined experimental (298-598 K) and computational calculation at the QCISD(T)/6-311+G(3df,2p) level +(also available from D. Woiki, P. Roth, Israel Journal of Chemistry, 1996, 36(3), 279-283, doi: 10.1002/ijch.199600039) """, ) entry( - index = 1011, - label = "CH4b + SH <=> CH3_p1 + H2S", - degeneracy = 4, + index = 71, + label = "H2S_r + S_rad <=> SH_p1 + SH", + degeneracy = 2.0, kinetics = Arrhenius( - A = (4.69e+02, 'cm^3/(mol*s)'), - n = 3.02, - Ea = (66.3, 'kJ/mol'), + A = (3.7e+06, 'cm^3/(mol*s)'), + n = 2.297, + Ea = (9010, 'cal/mol'), T0 = (1, 'K'), Tmin = (300, 'K'), - Tmax = (2000, 'K'), + Tmax = (3000, 'K'), ), - shortDesc = u"""Glarborg CBS-QB3 calc""", + rank = 4, + shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", longDesc = u""" -Rate comes from quantum calculation at CBS-QB3 level -J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 +C.R. Zhou, K. Sendt, B.S. Haynes, J. Phys. Chem. A, 2008, 112, 3239-3247, doi: 10.1021/jp710488d +calculations done at the MRCI/aug-cc-pV(Q+d)Z//MRCI/aug-cc-pVTZ level of theory """, ) entry( - index = 1012, - label = "C2H6 + SH <=> C2H5b + H2S", - degeneracy = 6, + index = 72, + label = "H2 + S_rad <=> SH + H_p", + degeneracy = 2.0, kinetics = Arrhenius( - A = (2.63e+02, 'cm^3/(mol*s)'), - n = 3.41, - Ea = (42.2, 'kJ/mol'), + A = (1.58e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (19700, 'cal/mol'), T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), + Tmin = (2740, 'K'), + Tmax = (3570, 'K'), ), - shortDesc = u"""Glarborg CBS-QB3 calc""", + rank = 1, + shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", longDesc = u""" -Rate comes from quantum calculation at CBS-QB3 level -J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 +Shock Tube +H. Shiina, M. Oya, K. Yamashita, A. Miyoshi, H. Matsui, J. Phys. Chem., 1996, 100(6), 2136-2140, doi: 10.1021/jp952472j """, ) entry( - index = 1013, - label = "C3H8b + SH <=> CH2CH2CH3 + H2S", - degeneracy = 6, + index = 73, + label = "CH4b + S_rad <=> SH + CH3_p1", + degeneracy = 4.0, kinetics = Arrhenius( - A = (5.12e+02, 'cm^3/(mol*s)'), - n = 3.39, - Ea = (43.2, 'kJ/mol'), + A = (2.04e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (19910, 'cal/mol'), T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), + Tmin = (830, 'K'), + Tmax = (2500, 'K'), ), - shortDesc = u"""Glarborg CBS-QB3 calc""", + rank = 1, + shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", longDesc = u""" -Rate comes from quantum calculation at CBS-QB3 level -J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 +K. Tsuchiya, K. Yamashita, A. Miyoshi, H. Matsui, J. Phys. Chem., 1996, 100(43), 17202-17206, doi: 10.1021/jp961252i +Shock Tube +T > 830 K """, ) entry( - index = 1014, - label = "C3H8 + SH <=> CH3CHCH3 + H2S", - degeneracy = 2, + index = 74, + label = "C2H6 + S_rad <=> SH + C2H5b", + degeneracy = 6.0, kinetics = Arrhenius( - A = (3.16e+06, 'cm^3/(mol*s)'), - n = 1.79, - Ea = (34.6, 'kJ/mol'), + A = (1.23e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (14750, 'cal/mol'), T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), + Tmin = (830, 'K'), + Tmax = (2500, 'K'), ), - shortDesc = u"""Glarborg CBS-QB3 calc""", + rank = 1, + shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", longDesc = u""" -Rate comes from quantum calculation at CBS-QB3 level -J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 +K. Tsuchiya, K. Yamashita, A. Miyoshi, H. Matsui, J. Phys. Chem., 1996, 100(43), 17202-17206, doi: 10.1021/jp961252i +Shock Tube +T > 830 K """, ) entry( - index = 1015, - label = "C4H10b + SH <=> CH3CHCH2CH3 + H2S", - degeneracy = 4, + index = 75, + label = "S_rad + HSS_r12 <=> SH_p1 + S2_p1", + degeneracy = 1.0, kinetics = Arrhenius( - A = (1.94e+04, 'cm^3/(mol*s)'), - n = 2.53, - Ea = (31.3, 'kJ/mol'), + A = (4.17e+06, 'cm^3/(mol*s)'), + n = 2.2, + Ea = (-600, 'cal/mol'), T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), + Tmin = (873, 'K'), + Tmax = (1423, 'K'), ), - shortDesc = u"""Glarborg CBS-QB3 calc""", + rank = 5, + shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", longDesc = u""" -Rate comes from quantum calculation at CBS-QB3 level -J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 +K. Sendt, M. Jazbec, B.S. Haynes, Proceedings of the Combustion Institute, 2002, 29, 2439-2446, doi: 10.1016/S1540-7489(02)80297-8 +TST """, ) entry( - index = 1016, - label = "C2H4 + SH <=> CHCH2 + H2S", - degeneracy = 4, + index = 76, + label = "HSS_r12 + HSS_r3 <=> HSSH_p23 + S2_p1", + degeneracy = 2.0, kinetics = Arrhenius( - A = (1.78e-01, 'cm^3/(mol*s)'), - n = 3.31, - Ea = (81.3, 'kJ/mol'), + A = (9.56, 'cm^3/(mol*s)'), + n = 3.37, + Ea = (-1672, 'cal/mol'), T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), + Tmin = (873, 'K'), + Tmax = (1423, 'K'), ), - shortDesc = u"""Glarborg CBS-QB3 calc""", + rank = 5, + shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", longDesc = u""" -Rate comes from quantum calculation at CBS-QB3 level -J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 +K. Sendt, M. Jazbec, B.S. Haynes, Proceedings of the Combustion Institute, 2002, 29, 2439-2446, doi: 10.1016/S1540-7489(02)80297-8 +TST """, ) entry( - index = 1017, - label = "C3H6 + SH <=> CH2CHCH2 + H2S", - degeneracy = 3, + index = 77, + label = "HSSH_r12 + H <=> HSS_p1 + H2_p", + degeneracy = 2.0, kinetics = Arrhenius( - A = (1.20e+00, 'cm^3/(mol*s)'), - n = 3.79, - Ea = (9.9, 'kJ/mol'), + A = (9.56, 'cm^3/(mol*s)'), + n = 3.37, + Ea = (-1672, 'cal/mol'), T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), + Tmin = (873, 'K'), + Tmax = (1423, 'K'), ), - shortDesc = u"""Glarborg CBS-QB3 calc""", + rank = 5, + shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", longDesc = u""" -Rate comes from quantum calculation at CBS-QB3 level -J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 +K. Sendt, M. Jazbec, B.S. Haynes, Proceedings of the Combustion Institute, 2002, 29, 2439-2446, doi: 10.1016/S1540-7489(02)80297-8 +TST """, ) entry( - index = 1018, - label = "C4H8-4 + SH <=> CH2CHCHCH3 + H2S", - degeneracy = 2, + index = 78, + label = "HSSH_r12 + SH <=> H2S + HSS_p1", + degeneracy = 2.0, kinetics = Arrhenius( - A = (1.32e+01, 'cm^3/(mol*s)'), - n = 3.40, - Ea = (0.4, 'kJ/mol'), + A = (6400, 'cm^3/(mol*s)'), + n = 2.98, + Ea = (-1480, 'cal/mol'), T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), + Tmin = (873, 'K'), + Tmax = (1423, 'K'), ), - shortDesc = u"""Glarborg CBS-QB3 calc""", + rank = 5, + shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", longDesc = u""" -Rate comes from quantum calculation at CBS-QB3 level -J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 +K. Sendt, M. Jazbec, B.S. Haynes, Proceedings of the Combustion Institute, 2002, 29, 2439-2446, doi: 10.1016/S1540-7489(02)80297-8 +TST """, ) entry( - index = 1019, - label = "C4H8-6 + SH <=> CH2CCH2CH3 + H2S", - degeneracy = 1, + index = 79, + label = "HSSH_r12 + S_rad <=> HSS_p1 + SH", + degeneracy = 2.0, kinetics = Arrhenius( - A = (1.62e+02, 'cm^3/(mol*s)'), - n = 3.32, - Ea = (36.5, 'kJ/mol'), + A = (6400, 'cm^3/(mol*s)'), + n = 2.98, + Ea = (-1480, 'cal/mol'), T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), + Tmin = (873, 'K'), + Tmax = (1423, 'K'), ), - shortDesc = u"""Glarborg CBS-QB3 calc""", + rank = 5, + shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", longDesc = u""" -Rate comes from quantum calculation at CBS-QB3 level -J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 +K. Sendt, M. Jazbec, B.S. Haynes, Proceedings of the Combustion Institute, 2002, 29, 2439-2446, doi: 10.1016/S1540-7489(02)80297-8 +TST """, ) entry( - index = 1020, - label = "C3H4-1 + SH <=> CH2CCH + H2S", - degeneracy = 4, + index = 80, + label = "HONO_r + H <=> H2_p + NO2_p", + degeneracy = 1.0, kinetics = Arrhenius( - A = (1.51e+02, 'cm^3/(mol*s)'), - n = 3.37, - Ea = (30.2, 'kJ/mol'), + A = (2.01e+08, 'cm^3/(mol*s)'), + n = 1.55, + Ea = (6614, 'cal/mol'), T0 = (1, 'K'), Tmin = (300, 'K'), - Tmax = (2000, 'K'), + Tmax = (3500, 'K'), ), - shortDesc = u"""Glarborg CBS-QB3 calc""", + rank = 4, + shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", longDesc = u""" -Rate comes from quantum calculation at CBS-QB3 level -J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 +C.C. Hsu, M.C. Lin, A.M. Mebel, C.F. Melius, J. Phys. Chem. A, 1997, 101(1), 60-66, doi: 10.1021/jp962286t +G2 and BAC-MP4 """, ) entry( - index = 1022, - label = "C4H6 + SH <=> CHCCHCH3 + H2S", - degeneracy = 2, + index = 81, + label = "HNO_r + H <=> NO_p + H2_p", + degeneracy = 1.0, kinetics = Arrhenius( - A = (6.62e+01, 'cm^3/(mol*s)'), - n = 3.32, - Ea = (8.01, 'kJ/mol'), + A = (4.46e+11, 'cm^3/(mol*s)'), + n = 0.72, + Ea = (655, 'cal/mol'), T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), ), - shortDesc = u"""Glarborg CBS-QB3 calc""", - longDesc = -u""" -Rate comes from quantum calculation at CBS-QB3 level -J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 -""", -) - -entry( - index = 1023, - label = "O_rad + HNCN <=> OH_p23 + NCN", - degeneracy = 1, - kinetics = Arrhenius(A=(1.48e+22, 'cm^3/(mol*s)'), n=-3.37, Ea=(5429, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (3000, 'K')), - rank = 2, + rank = 4, shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", longDesc = u""" -k8 in S. Xu, M.C. Lin, Proceedings of the Combustion Institute, 2009, 32, 99-106, doi: 10.1016/j.proci.2008.07.011 -Done at the CCSD(T)/6-311+G(3df,2p)//CCSD/6-311++G(d,p) level of theory -The paper reports on four pathways to get to the same products, but only one is considered hydrogen abstraction. +M.R. Soto, M. Page, J. Chem. Phys., 1992, 97, 7287, doi: 10.1063/1.463501 +calculations done at the CASSCF//(CASSCF and CISD) levels of theory """, ) entry( - index = 1024, - label = "O2 + HNCN <=> HO2 + NCN", - degeneracy = 2, - kinetics = Arrhenius(A=(1.61e+08, 'cm^3/(mol*s)'), n=1.25, Ea=(24443, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (3000, 'K')), - rank = 2, + index = 82, + label = "HNO3_r + H <=> H2_p + NO3_p", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.56e+08, 'cm^3/(mol*s)'), + n = 1.53, + Ea = (16400, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (3000, 'K'), + ), + rank = 4, shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", longDesc = u""" -k13 in S. Xu, M.C. Lin, Proceedings of the Combustion Institute, 2009, 32, 99-106, doi: 10.1016/j.proci.2008.07.011 -Done at the CCSD(T)/6-311+G(3df,2p)//CCSD/6-311++G(d,p) level of theory -The paper reports on two pathways to get to the same products, but only one is considered hydrogen abstraction. +J.W. Boughton, S. Kristyan, M.C. Lin, Chemical Physics, 1997, 214(2-3), 219-227, doi: 10.1016/S0301-0104(96)00313-8 +CTST """, ) entry( - index = 1025, - label = "N + H2 <=> NH_p + H_p", - degeneracy = 2, - kinetics = Arrhenius(A=(1.60e+14, 'cm^3/(mol*s)'), n=0, Ea=(25138, 'cal/mol'), T0=(1, 'K')), - rank = 1, + index = 83, + label = "HCO_r3 + HNO_r <=> CH2O_p + NO_p", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.583, 'cm^3/(mol*s)'), + n = 3.84, + Ea = (115, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (3000, 'K'), + ), + rank = 4, shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", longDesc = u""" -D.F. Davidson, R.K. Hanson, Int. J. Chem. Kin., 1990, 22(8), 843-861, doi: 10.1002/kin.550220805 +Z.F. Xu, M.C. Lin, Int. J. Chem. Kin., 2004, 36(4), 205-215, doi: 10.1002/kin.10178 +calculations done at the G2M//BH&HLYP/6-311G(d, p) level of theory """, ) entry( - index = 1026, - label = "N2H4 + NO <=> N2H3 + HNO_p", - degeneracy = 4, - kinetics = Arrhenius(A=(6.44e+01, 'cm^3/(mol*s)'), n=3.16, Ea=(30488, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')), - rank = 2, + index = 84, + label = "CH2O + NO2 <=> CHO_p1 + HONO_p", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (1.42e-07, 'cm^3/(mol*s)'), + n = 5.64, + Ea = (9221, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + rank = 4, shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", longDesc = u""" -P. Raghunath, Y.H. Lin, M.C. Lin, Computational and Theoretical Chemistry, 2014, 1046, 73-80, doi: 10.1016/j.comptc.2014.07.011 -calculations done at the CCSD(T)/CBS//CCSD level of theoty, -and the moment of inertia and harmonic vibrational frequencies were obtained by the CCSD/6-31G(d,p) level +Z.F. Xu, M.C. Lin, Int. J. Chem. Kin., 2003, 35(5), 184-190, doi: 10.1002/kin.10115 +calculations done at the G2M//B3LYP/6-311+G(d,p) and G2M//MPW1PW91/6-311+G(3df,2p) levels of theory +* There are two other pathways for the formation of these products, this is the fastest one. k_tot was also given in the paper. """, ) entry( - index = 1027, - label = "HNCN + OH <=> H2O_p + NCN", - degeneracy = 1, - kinetics = Arrhenius(A=(1.04e+05, 'cm^3/(mol*s)'), n=2.48, Ea=(-1886, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (3000, 'K')), - rank = 2, + index = 85, + label = "HNO3_r + OH <=> H2O_p + NO3_p", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.73, 'cm^3/(mol*s)'), + n = 3.5, + Ea = (-1667, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (750, 'K'), + Tmax = (1500, 'K'), + ), + rank = 4, shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", longDesc = u""" -k7 in: S. Xu, M.C. Lin, J. Phys. Chem. A, 2007, 111, 6730-6740, doi: 10.1021/jp069038+ -Done at the CCSD(T)/6-311+G(3df,2p)//B3LYP/6-311+G(3df,2p) level of theory +W.S. Xia, M.C. Lin, J. Chem. Phys., 2001, 114, 4522-4532, doi: 10.1063/1.1337061 +calculations done at the B3LYP/6-311G(d,p)//B3LYP/6-311G(d,p) level of theory """, ) entry( - index = 1030, - label = "NH3_r + NO <=> NH2_p + HNO_p", - degeneracy = 3, - kinetics = Arrhenius(A=(1.04e+07, 'cm^3/(mol*s)'), n=1.73, Ea=(56544, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (5000, 'K')), - rank = 2, + index = 86, + label = "HCN_r + O_rad <=> CN_p + OH_p23", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2e+08, 'cm^3/(mol*s)'), + n = 1.47, + Ea = (7550, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2500, 'K'), + ), + rank = 1, shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", longDesc = u""" -A.M. Mebel, E.W.G. Diau, M.C. Lin, K.Morokuma, J. Phys. Chem., 1996, 100, 7517-7525, doi: 10.1021/jp953644f -k1 on p. 7519 -calculations done at the UMP2/6-311G-(d,p)//UMP2/6-311G(d,p) level of theory +W. Tsang, J.T. Herron, Journal of Physical and Chemical Reference Data, 1991, 20, 609, doi: 10.1063/1.555890 +Review and reccomendation, based on 5 different experimental studies """, ) entry( - index = 1031, - label = "NH2 + H2 <=> NH3 + H_p", - degeneracy = 2, - kinetics = Arrhenius(A=(3.23e+05, 'cm^3/(mol*s)'), n=2.23, Ea=(7168, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (5000, 'K')), - rank = 2, + index = 87, + label = "HCN_r + H <=> CN_p + H2_p", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.8e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (24600, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2500, 'K'), + ), + rank = 1, shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", longDesc = u""" -A.M. Mebel, L.V. Moskaleva, M.C. Lin, J. Molec. Struc. (Theochem), 1999, 461-462, 223-238, doi: 10.1016/S0166-1280(98)00423-0 -k1_theo on p. 229 -calculations done at the G2M//B3LYP/6-311G(d,p) level of theory +W. Tsang, J.T. Herron, Journal of Physical and Chemical Reference Data, 1991, 20, 609, doi: 10.1063/1.555890 +Review and reccomendation, based on experimental studies """, ) entry( - index = 1032, - label = "NH2 + CH4b <=> NH3 + CH3_p1", - degeneracy = 4, - kinetics = Arrhenius(A=(1.36e+04, 'cm^3/(mol*s)'), n=2.87, Ea=(10691, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (5000, 'K')), - rank = 2, + index = 88, + label = "HCN_r + OH <=> CN_p + H2O_p", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.8e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (24600, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (298, 'K'), + Tmax = (2840, 'K'), + ), + rank = 1, shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", longDesc = u""" -A.M. Mebel, L.V. Moskaleva, M.C. Lin, J. Molec. Struc. (Theochem), 1999, 461-462, 223-238, doi: 10.1016/S0166-1280(98)00423-0 -k2 on p. 232 -calculations done at the G2M//B3LYP/6-311G(d,p) level of theory +W. Tsang, J.T. Herron, Journal of Physical and Chemical Reference Data, 1991, 20, 609, doi: 10.1063/1.555890 +Review and reccomendation, based on experimental studies """, ) entry( - index = 1033, - label = "NH2 + H2O <=> NH3 + OH_p1", - degeneracy = 2, - kinetics = Arrhenius(A=(2.62e+13, 'cm^3/(mol*s)'), n=0, Ea=(16846, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (5000, 'K')), - rank = 2, - shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", + index = 89, + label = "CH3SH_r1 + H <=> CH3S_p + H2_p", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.39e+08, 'cm^3/(mol*s)'), + n = 1.729, + Ea = (986, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (250, 'K'), + Tmax = (3000, 'K'), + ), + rank = 4, + shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", longDesc = u""" -A.M. Mebel, L.V. Moskaleva, M.C. Lin, J. Molec. Struc. (Theochem), 1999, 461-462, 223-238, doi: 10.1016/S0166-1280(98)00423-0 -k4 on p. 233 -calculations done at the G2M//B3LYP/6-311G(d,p) level of theory -A lower and upper rate limits were given. Here an average rate was taken. -Fitted to a 2 parameter Arrhenius with a coefficient of determination of 0.9943 +WK.E. Kerr, I.M. Alecu, K.M. Thompson, Y. Gao, P. Marshall, J. Phys. CHem. A, 2015, 119, 7352-7360, doi: 10.1021/jp512966a +Table 5, R1 +calculations done at the QCISD/6-311G(d,p) level """, ) entry( - index = 1036, - label = "H2S_r + H <=> SH_p1 + H2_p", - degeneracy = 2, - kinetics = Arrhenius(A=(3.5e+07, 'cm^3/(mol*s)'), n=1.94, Ea=(904, 'cal/mol'), T0=(1, 'K'), Tmin = (190, 'K'), Tmax = (2237, 'K')), - rank = 1, + index = 90, + label = "CH3SH_r2 + H <=> CH2SH_p + H2_p", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (4160, 'cm^3/(mol*s)'), + n = 2.925, + Ea = (4747, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (250, 'K'), + Tmax = (3000, 'K'), + ), + rank = 4, shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", longDesc = u""" -J. Peng, X. Hu, P. Marshall, J. Phys. Chem. A, 1999, 103, 5307-5311, doi: 10.1021/jp984242l -Combined experimental (298-598 K) and computational calculation at the QCISD(T)/6-311+G(3df,2p) level -(also available from D. Woiki, P. Roth, Israel Journal of Chemistry, 1996, 36(3), 279-283, doi: 10.1002/ijch.199600039) +WK.E. Kerr, I.M. Alecu, K.M. Thompson, Y. Gao, P. Marshall, J. Phys. CHem. A, 2015, 119, 7352-7360, doi: 10.1021/jp512966a +Table 5, R2 +calculations done at the QCISD/6-311G(d,p) level """, ) entry( - index = 1037, - label = "H2S_r + S_rad <=> SH_p1 + SH", - degeneracy = 2, - kinetics = Arrhenius(A=(3.7e+06, 'cm^3/(mol*s)'), n=2.297, Ea=(9010, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (3000, 'K')), - rank = 2, - shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", + index = 91, + label = "NH2 + C2H6 <=> NH3 + C2H5b", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (3.46e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (13800, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3""", longDesc = u""" -C.R. Zhou, K. Sendt, B.S. Haynes, J. Phys. Chem. A, 2008, 112, 3239-3247, doi: 10.1021/jp710488d -calculations done at the MRCI/aug-cc-pV(Q+d)Z//MRCI/aug-cc-pVTZ level of theory +(R2) in: +K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, +doi: 10.1021/acs.jpca.6b12890 """, ) entry( - index = 1038, - label = "H2 + S_rad <=> SH + H_p", - degeneracy = 2, - kinetics = Arrhenius(A=(1.58e+14, 'cm^3/(mol*s)'), n=0, Ea=(19700, 'cal/mol'), T0=(1, 'K'), Tmin = (2740, 'K'), Tmax = (3570, 'K')), - rank = 1, - shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", - longDesc = -u""" -Shock Tube -H. Shiina, M. Oya, K. Yamashita, A. Miyoshi, H. Matsui, J. Phys. Chem., 1996, 100(6), 2136-2140, doi: 10.1021/jp952472j + index = 92, + label = "NH2 + C3H8b <=> NH3 + CH2CH2CH3", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (1.37e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (10000, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3""", + longDesc = +u""" +(R3a) in: +K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, +doi: 10.1021/acs.jpca.6b12890 """, ) entry( - index = 1039, - label = "CH4b + S_rad <=> SH + CH3_p1", - degeneracy = 4, - kinetics = Arrhenius(A=(2.04e+14, 'cm^3/(mol*s)'), n=0, Ea=(19910, 'cal/mol'), T0=(1, 'K'), Tmin = (830, 'K'), Tmax = (2500, 'K')), - rank = 1, - shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", + index = 93, + label = "NH2 + C3H8 <=> NH3 + CH3CHCH3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.48e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (8533, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3""", longDesc = u""" -K. Tsuchiya, K. Yamashita, A. Miyoshi, H. Matsui, J. Phys. Chem., 1996, 100(43), 17202-17206, doi: 10.1021/jp961252i -Shock Tube -T > 830 K +(R3b) in: +K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, +doi: 10.1021/acs.jpca.6b12890 """, ) entry( - index = 1040, - label = "C2H6 + S_rad <=> SH + C2H5b", - degeneracy = 6, - kinetics = Arrhenius(A=(1.23e+14, 'cm^3/(mol*s)'), n=0, Ea=(14750, 'cal/mol'), T0=(1, 'K'), Tmin = (830, 'K'), Tmax = (2500, 'K')), - rank = 1, - shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", + index = 94, + label = "NH2 + C4H10 <=> NH3 + pC4H9", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (2.11e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (9870, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3""", longDesc = u""" -K. Tsuchiya, K. Yamashita, A. Miyoshi, H. Matsui, J. Phys. Chem., 1996, 100(43), 17202-17206, doi: 10.1021/jp961252i -Shock Tube -T > 830 K +(R4a) in: +K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, +doi: 10.1021/acs.jpca.6b12890 """, ) entry( - index = 1042, - label = "S_rad + HSS_r12 <=> SH_p1 + S2_p1", - degeneracy = 1, - kinetics = Arrhenius(A=(4.17e+06, 'cm^3/(mol*s)'), n=2.200, Ea=(-600, 'cal/mol'), T0=(1, 'K'), Tmin = (873, 'K'), Tmax = (1423, 'K')), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", + index = 95, + label = "NH2 + C4H10b <=> NH3 + CH3CHCH2CH3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (1.72e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (7770, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3""", longDesc = u""" -K. Sendt, M. Jazbec, B.S. Haynes, Proceedings of the Combustion Institute, 2002, 29, 2439-2446, doi: 10.1016/S1540-7489(02)80297-8 -TST +(R4b) in: +K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, +doi: 10.1021/acs.jpca.6b12890 """, ) entry( - index = 1043, - label = "HSS_r12 + HSS_r3 <=> HSSH_p23 + S2_p1", - degeneracy = 2, - kinetics = Arrhenius(A=(9.56e+00, 'cm^3/(mol*s)'), n=3.370, Ea=(-1672, 'cal/mol'), T0=(1, 'K'), Tmin = (873, 'K'), Tmax = (1423, 'K')), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", + index = 96, + label = "NH2 + iC4H10 <=> NH3 + ipC4H9", + degeneracy = 9.0, + kinetics = Arrhenius( + A = (1.84e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (10100, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3""", longDesc = u""" -K. Sendt, M. Jazbec, B.S. Haynes, Proceedings of the Combustion Institute, 2002, 29, 2439-2446, doi: 10.1016/S1540-7489(02)80297-8 -TST +(R5a) in: +K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, +doi: 10.1021/acs.jpca.6b12890 """, ) entry( - index = 1044, - label = "HSSH_r12 + H <=> HSS_p1 + H2_p", - degeneracy = 2, - kinetics = Arrhenius(A=(9.56e+00, 'cm^3/(mol*s)'), n=3.370, Ea=(-1672, 'cal/mol'), T0=(1, 'K'), Tmin = (873, 'K'), Tmax = (1423, 'K')), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", + index = 97, + label = "NH2 + iC4H10b <=> NH3 + tC4H9", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.35e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (6450, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3""", longDesc = u""" -K. Sendt, M. Jazbec, B.S. Haynes, Proceedings of the Combustion Institute, 2002, 29, 2439-2446, doi: 10.1016/S1540-7489(02)80297-8 -TST +(R5b) in: +K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, +doi: 10.1021/acs.jpca.6b12890 """, ) entry( - index = 1045, - label = "HSSH_r12 + SH <=> H2S + HSS_p1", - degeneracy = 2, - kinetics = Arrhenius(A=(6.40e+03, 'cm^3/(mol*s)'), n=2.980, Ea=(-1480, 'cal/mol'), T0=(1, 'K'), Tmin = (873, 'K'), Tmax = (1423, 'K')), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", + index = 98, + label = "NH2 + C5H12 <=> NH3 + tC5H11", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.76e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (6450, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3""", longDesc = u""" -K. Sendt, M. Jazbec, B.S. Haynes, Proceedings of the Combustion Institute, 2002, 29, 2439-2446, doi: 10.1016/S1540-7489(02)80297-8 -TST +(R6) in: +K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, +doi: 10.1021/acs.jpca.6b12890 """, ) entry( - index = 1046, - label = "HSSH_r12 + S_rad <=> HSS_p1 + SH", - degeneracy = 2, - kinetics = Arrhenius(A=(6.40e+03, 'cm^3/(mol*s)'), n=2.980, Ea=(-1480, 'cal/mol'), T0=(1, 'K'), Tmin = (873, 'K'), Tmax = (1423, 'K')), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", + index = 99, + label = "NH2 + C3H6-3 <=> NH3 + vC3H5", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.42e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (11900, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3""", longDesc = u""" -K. Sendt, M. Jazbec, B.S. Haynes, Proceedings of the Combustion Institute, 2002, 29, 2439-2446, doi: 10.1016/S1540-7489(02)80297-8 -TST +(R7a) in: +K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, +doi: 10.1021/acs.jpca.6b12890 """, ) entry( - index = 1047, - label = "HONO_r + H <=> H2_p + NO2_p", - degeneracy = 1, - kinetics = Arrhenius(A=(2.01e+08, 'cm^3/(mol*s)'), n=1.55, Ea=(6614, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (3500, 'K')), - rank = 2, - shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", + index = 100, + label = "NH2 + C3H6 <=> NH3 + CH2CHCH2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (1.5e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (6670, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3""", longDesc = u""" -C.C. Hsu, M.C. Lin, A.M. Mebel, C.F. Melius, J. Phys. Chem. A, 1997, 101(1), 60-66, doi: 10.1021/jp962286t -G2 and BAC-MP4 +(R7b) in: +K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, +doi: 10.1021/acs.jpca.6b12890 """, ) entry( - index = 1048, - label = "HNO_r + H <=> NO_p + H2_p", - degeneracy = 1, - kinetics = Arrhenius(A=(4.46e+11, 'cm^3/(mol*s)'), n=0.720, Ea=(655, 'cal/mol'), T0=(1, 'K'), Tmin = (200, 'K'), Tmax = (3000, 'K')), - rank = 2, - shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", + index = 101, + label = "NH2 + C4H8-7 <=> NH3 + pC4H7", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (4.33e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (8700, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3""", longDesc = u""" -M.R. Soto, M. Page, J. Chem. Phys., 1992, 97, 7287, doi: 10.1063/1.463501 -calculations done at the CASSCF//(CASSCF and CISD) levels of theory +(R8) in: +K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, +doi: 10.1021/acs.jpca.6b12890 """, ) entry( - index = 1049, - label = "HNO3_r + H <=> H2_p + NO3_p", - degeneracy = 1, - kinetics = Arrhenius(A=(5.56e+08, 'cm^3/(mol*s)'), n=1.53, Ea=(16400, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (3000, 'K')), - rank = 2, - shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", + index = 102, + label = "NH2 + C4H8-2 <=> NH3 + aC4H7", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (1.37e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (8010, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3""", longDesc = u""" -J.W. Boughton, S. Kristyan, M.C. Lin, Chemical Physics, 1997, 214(2-3), 219-227, doi: 10.1016/S0301-0104(96)00313-8 -CTST +(R9) in: +K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, +doi: 10.1021/acs.jpca.6b12890 """, ) entry( - index = 1050, - label = "HCO_r3 + HNO_r <=> CH2O_p + NO_p", - degeneracy = 1, - kinetics = Arrhenius(A=(5.83e-01, 'cm^3/(mol*s)'), n=3.84, Ea=(115, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (3000, 'K')), - rank = 2, - shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", + index = 103, + label = "NH2 + C5H10-1 <=> NH3 + C5H9-1", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (6.14e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (5810, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3""", longDesc = u""" -Z.F. Xu, M.C. Lin, Int. J. Chem. Kin., 2004, 36(4), 205-215, doi: 10.1002/kin.10178 -calculations done at the G2M//BH&HLYP/6-311G(d, p) level of theory +(R10) in: +K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, +doi: 10.1021/acs.jpca.6b12890 """, ) entry( - index = 1051, - label = "CH2O + NO2 <=> CHO_p1 + HONO_p", - degeneracy = 4, - kinetics = Arrhenius(A=(1.42e-7, 'cm^3/(mol*s)'), n=5.64, Ea=(9221, 'cal/mol'), T0=(1, 'K'), Tmin = (200, 'K'), Tmax = (3000, 'K')), - rank = 2, - shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", + index = 104, + label = "NH2 + C5H10-2 <=> NH3 + C5H9-2", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (1.54e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (9570, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3""", longDesc = u""" -Z.F. Xu, M.C. Lin, Int. J. Chem. Kin., 2003, 35(5), 184-190, doi: 10.1002/kin.10115 -calculations done at the G2M//B3LYP/6-311+G(d,p) and G2M//MPW1PW91/6-311+G(3df,2p) levels of theory -* There are two other pathways for the formation of these products, this is the fastest one. k_tot was also given in the paper. +(R11a) in: +K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, +doi: 10.1021/acs.jpca.6b12890 """, ) entry( - index = 1052, - label = "HNO3_r + OH <=> H2O_p + NO3_p", - degeneracy = 1, - kinetics = Arrhenius(A=(8.73e+00, 'cm^3/(mol*s)'), n=3.50, Ea=(-1667, 'cal/mol'), T0=(1, 'K'), Tmin = (750, 'K'), Tmax = (1500, 'K')), - rank = 2, - shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", + index = 105, + label = "NH2 + C5H10-3 <=> NH3 + C5H9-3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.87e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (5400, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3""", longDesc = u""" -W.S. Xia, M.C. Lin, J. Chem. Phys., 2001, 114, 4522-4532, doi: 10.1063/1.1337061 -calculations done at the B3LYP/6-311G(d,p)//B3LYP/6-311G(d,p) level of theory +(R11b) in: +K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, +doi: 10.1021/acs.jpca.6b12890 """, ) entry( - index = 1053, - label = "HCN_r + O_rad <=> CN_p + OH_p23", - degeneracy = 1, - kinetics = Arrhenius(A=(2.0e+08, 'cm^3/(mol*s)'), n=1.47, Ea=(7550, 'cal/mol'), T0=(1, 'K'), Tmin = (500, 'K'), Tmax = (2500, 'K')), - rank = 1, - shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", + index = 106, + label = "NH2 + C5H10-4 <=> NH3 + C5H9-4", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (1.13e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (7720, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3""", longDesc = u""" -W. Tsang, J.T. Herron, Journal of Physical and Chemical Reference Data, 1991, 20, 609, doi: 10.1063/1.555890 -Review and reccomendation, based on 5 different experimental studies +(R13) in: +K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, +doi: 10.1021/acs.jpca.6b12890 """, ) entry( - index = 1054, - label = "HCN_r + H <=> CN_p + H2_p", - degeneracy = 1, - kinetics = Arrhenius(A=(3.8e+14, 'cm^3/(mol*s)'), n=0, Ea=(24600, 'cal/mol'), T0=(1, 'K'), Tmin = (500, 'K'), Tmax = (2500, 'K')), - rank = 1, - shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", + index = 107, + label = "NH2 + C2H4 <=> NH3 + CHCH2", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (1.56e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (13410, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3""", longDesc = u""" -W. Tsang, J.T. Herron, Journal of Physical and Chemical Reference Data, 1991, 20, 609, doi: 10.1063/1.555890 -Review and reccomendation, based on experimental studies +(R12) in: +K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, +doi: 10.1021/acs.jpca.6b12890 """, ) entry( - index = 1055, - label = "HCN_r + OH <=> CN_p + H2O_p", - degeneracy = 1, - kinetics = Arrhenius(A=(3.8e+14, 'cm^3/(mol*s)'), n=0, Ea=(24600, 'cal/mol'), T0=(1, 'K'), Tmin = (298, 'K'), Tmax = (2840, 'K')), - rank = 1, - shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", + index = 108, + label = "NH2 + C4H6 <=> NH3 + CHCCHCH3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.62e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (5975, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3""", longDesc = u""" -W. Tsang, J.T. Herron, Journal of Physical and Chemical Reference Data, 1991, 20, 609, doi: 10.1063/1.555890 -Review and reccomendation, based on experimental studies +(R14) in: +K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, +doi: 10.1021/acs.jpca.6b12890 """, ) entry( - index = 1056, - label = "CH3SH_r1 + H <=> CH3S_p + H2_p", - degeneracy = 1, - kinetics = Arrhenius(A=(1.39e+08, 'cm^3/(mol*s)'), n=1.729, Ea=(986, 'cal/mol'), T0=(1, 'K'), Tmin = (250, 'K'), Tmax = (3000, 'K')), - rank = 2, - shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", + index = 109, + label = "NH2 + C4H6-2 <=> NH3 + C4H5-2", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (9.94e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (8510, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3""", longDesc = u""" -WK.E. Kerr, I.M. Alecu, K.M. Thompson, Y. Gao, P. Marshall, J. Phys. CHem. A, 2015, 119, 7352-7360, doi: 10.1021/jp512966a -Table 5, R1 -calculations done at the QCISD/6-311G(d,p) level +(R15) in: +K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, +doi: 10.1021/acs.jpca.6b12890 """, ) entry( - index = 1057, - label = "CH3SH_r2 + H <=> CH2SH_p + H2_p", - degeneracy = 3, - kinetics = Arrhenius(A=(4.16e+03, 'cm^3/(mol*s)'), n=2.925, Ea=(4747, 'cal/mol'), T0=(1, 'K'), Tmin = (250, 'K'), Tmax = (3000, 'K')), - rank = 2, - shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", + index = 110, + label = "NH2 + C5H8 <=> NH3 + C5H7", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.67e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (3270, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""CBS-QB3""", longDesc = u""" -WK.E. Kerr, I.M. Alecu, K.M. Thompson, Y. Gao, P. Marshall, J. Phys. CHem. A, 2015, 119, 7352-7360, doi: 10.1021/jp512966a -Table 5, R2 -calculations done at the QCISD/6-311G(d,p) level +(R16) in: +K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, +doi: 10.1021/acs.jpca.6b12890 """, ) entry( - index = 1058, - label = "NH2 + C2H6 <=> NH3 + C2H5b", - degeneracy = 6, - kinetics = Arrhenius(A=(3.46e+13, 'cm^3/(mol*s)'), n=0, Ea=(13800, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')), - rank = 3, - shortDesc = u"""CBS-QB3""", - longDesc = + index = 111, + label = "CH3CH2NH2_1 + H <=> CH2CH2NH2 + H2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (1.6e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (8174, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (700, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: Ethylamine""", + longDesc = u""" -(R2) in: -K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, -doi: 10.1021/acs.jpca.6b12890 +CBS-QB3 +doi: 10.1016/j.combustflame.2015.10.032 """, ) entry( - index = 1059, - label = "NH2 + C3H8b <=> NH3 + CH2CH2CH3", - degeneracy = 6, - kinetics = Arrhenius(A=(1.37e+13, 'cm^3/(mol*s)'), n=0, Ea=(10000, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')), - rank = 3, - shortDesc = u"""CBS-QB3""", - longDesc = + index = 112, + label = "CH3CH2NH2_2 + H <=> CH3CHNH2 + H2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.16e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (3585, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (700, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: Ethylamine""", + longDesc = u""" -(R3a) in: -K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, -doi: 10.1021/acs.jpca.6b12890 +CBS-QB3 +doi: 10.1016/j.combustflame.2015.10.032 """, ) entry( - index = 1060, - label = "NH2 + C3H8 <=> NH3 + CH3CHCH3", - degeneracy = 2, - kinetics = Arrhenius(A=(1.48e+13, 'cm^3/(mol*s)'), n=0, Ea=(8533, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')), - rank = 3, - shortDesc = u"""CBS-QB3""", - longDesc = + index = 113, + label = "CH3CH2NH2_3 + H <=> CH3CH2NH + H2", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (5.47e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (6907, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (700, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: Ethylamine""", + longDesc = u""" -(R3b) in: -K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, -doi: 10.1021/acs.jpca.6b12890 +CBS-QB3 +doi: 10.1016/j.combustflame.2015.10.032 """, ) entry( - index = 1061, - label = "NH2 + C4H10 <=> NH3 + pC4H9", - degeneracy = 6, - kinetics = Arrhenius(A=(2.11e+13, 'cm^3/(mol*s)'), n=0, Ea=(9870, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')), - rank = 3, - shortDesc = u"""CBS-QB3""", - longDesc = + index = 114, + label = "CH3CH2NH2_1 + CH3_r3 <=> CH2CH2NH2 + CH4", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (6e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (12620, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (700, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: Ethylamine""", + longDesc = u""" -(R4a) in: -K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, -doi: 10.1021/acs.jpca.6b12890 +CBS-QB3 +doi: 10.1016/j.combustflame.2015.10.032 """, ) entry( - index = 1062, - label = "NH2 + C4H10b <=> NH3 + CH3CHCH2CH3", - degeneracy = 4, - kinetics = Arrhenius(A=(1.72e+13, 'cm^3/(mol*s)'), n=0, Ea=(7770, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')), - rank = 3, - shortDesc = u"""CBS-QB3""", - longDesc = + index = 115, + label = "CH3CH2NH2_2 + CH3_r3 <=> CH3CHNH2 + CH4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.23e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (7911, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (700, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: Ethylamine""", + longDesc = u""" -(R4b) in: -K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, -doi: 10.1021/acs.jpca.6b12890 +CBS-QB3 +doi: 10.1016/j.combustflame.2015.10.032 """, ) entry( - index = 1063, - label = "NH2 + iC4H10 <=> NH3 + ipC4H9", - degeneracy = 9, - kinetics = Arrhenius(A=(1.84e+13, 'cm^3/(mol*s)'), n=0, Ea=(10100, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')), - rank = 3, - shortDesc = u"""CBS-QB3""", - longDesc = + index = 116, + label = "CH3CH2NH2_3 + CH3_r3 <=> CH3CH2NH + CH4", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.23e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (9441, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (700, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: Ethylamine""", + longDesc = u""" -(R5a) in: -K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, -doi: 10.1021/acs.jpca.6b12890 +CBS-QB3 +doi: 10.1016/j.combustflame.2015.10.032 """, ) entry( - index = 1064, - label = "NH2 + iC4H10b <=> NH3 + tC4H9", - degeneracy = 1, - kinetics = Arrhenius(A=(1.35e+13, 'cm^3/(mol*s)'), n=0, Ea=(6450, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')), - rank = 3, - shortDesc = u"""CBS-QB3""", - longDesc = + index = 117, + label = "CH3CH2NH2_1 + NH2 <=> CH2CH2NH2 + NH3", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (9.21e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (9393, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (700, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: Ethylamine""", + longDesc = u""" -(R5b) in: -K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, -doi: 10.1021/acs.jpca.6b12890 +CBS-QB3 +doi: 10.1016/j.combustflame.2015.10.032 """, ) entry( - index = 1065, - label = "NH2 + C5H12 <=> NH3 + tC5H11", - degeneracy = 1, - kinetics = Arrhenius(A=(2.76e+12, 'cm^3/(mol*s)'), n=0, Ea=(6450, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')), - rank = 3, - shortDesc = u"""CBS-QB3""", - longDesc = + index = 118, + label = "CH3CH2NH2_2 + NH2 <=> CH3CHNH2 + NH3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (8.01e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (4493, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (700, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: Ethylamine""", + longDesc = +u""" +CBS-QB3 +doi: 10.1016/j.combustflame.2015.10.032 +""", +) + +entry( + index = 119, + label = "CH3CH2NH2_3 + NH2 <=> CH3CH2NH + NH3", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.14e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (5927, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (700, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: Ethylamine""", + longDesc = u""" -(R6) in: -K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, -doi: 10.1021/acs.jpca.6b12890 +CBS-QB3 +doi: 10.1016/j.combustflame.2015.10.032 """, ) entry( - index = 1066, - label = "NH2 + C3H6-3 <=> NH3 + vC3H5", - degeneracy = 2, - kinetics = Arrhenius(A=(1.42e+13, 'cm^3/(mol*s)'), n=0, Ea=(11900, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')), - rank = 3, - shortDesc = u"""CBS-QB3""", - longDesc = + index = 120, + label = "CH3CH2NH2_1 + OH <=> CH2CH2NH2 + H2O", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (794, 'cm^3/(mol*s)'), + n = 2.97, + Ea = (-1040, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (700, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""VTST CCSD(T)/6-311++g(2d,2p)""", + longDesc = u""" -(R7a) in: -K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, -doi: 10.1021/acs.jpca.6b12890 +S. Li, E. Dames, D.F. Davidson, R.K. Hanson +"High-Temperature Measurements of the Reactions of OH with Ethylamine and Dimethylamine" +The Journal of Physical Chemistry A, 2014, 118, 70-77 +doi: 10.1021/jp411141w +(with geometries from http://dx.doi.org/10.1021/ct7002786 CCSD(T)/6-311++G(2d,2p) single-point calculations) """, ) entry( - index = 1067, - label = "NH2 + C3H6 <=> NH3 + CH2CHCH2", - degeneracy = 3, - kinetics = Arrhenius(A=(1.50e+13, 'cm^3/(mol*s)'), n=0, Ea=(6670, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')), - rank = 3, - shortDesc = u"""CBS-QB3""", - longDesc = + index = 121, + label = "CH3CH2NH2_2 + OH <=> CH3CHNH2 + H2O", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (328000, 'cm^3/(mol*s)'), + n = 2.24, + Ea = (-3040, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (700, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""VTST CCSD(T)/6-311++g(2d,2p)""", + longDesc = u""" -(R7b) in: -K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, -doi: 10.1021/acs.jpca.6b12890 +S. Li, E. Dames, D.F. Davidson, R.K. Hanson +"High-Temperature Measurements of the Reactions of OH with Ethylamine and Dimethylamine" +The Journal of Physical Chemistry A, 2014, 118, 70-77 +doi: 10.1021/jp411141w +(with geometries from http://dx.doi.org/10.1021/ct7002786 CCSD(T)/6-311++G(2d,2p) single-point calculations) """, ) entry( - index = 1068, - label = "NH2 + C4H8-7 <=> NH3 + pC4H7", - degeneracy = 3, - kinetics = Arrhenius(A=(4.33e+13, 'cm^3/(mol*s)'), n=0, Ea=(8700, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')), - rank = 3, - shortDesc = u"""CBS-QB3""", - longDesc = + index = 122, + label = "CH3CH2NH2_3 + OH <=> CH3CH2NH + H2O", + degeneracy = 2.0, + kinetics = Arrhenius( + A = (112000, 'cm^3/(mol*s)'), + n = 2.36, + Ea = (-2860, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (700, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""VTST CCSD(T)/6-311++g(2d,2p)""", + longDesc = u""" -(R8) in: -K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, -doi: 10.1021/acs.jpca.6b12890 +S. Li, E. Dames, D.F. Davidson, R.K. Hanson +"High-Temperature Measurements of the Reactions of OH with Ethylamine and Dimethylamine" +The Journal of Physical Chemistry A, 2014, 118, 70-77 +doi: 10.1021/jp411141w +(with geometries from http://dx.doi.org/10.1021/ct7002786 CCSD(T)/6-311++G(2d,2p) single-point calculations) """, ) entry( - index = 1069, - label = "NH2 + C4H8-2 <=> NH3 + aC4H7", - degeneracy = 6, - kinetics = Arrhenius(A=(1.37e+13, 'cm^3/(mol*s)'), n=0, Ea=(8010, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')), - rank = 3, - shortDesc = u"""CBS-QB3""", - longDesc = + index = 123, + label = "N2H4 + H <=> N2H3 + H2", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (1.48e+08, 'cm^3/(mol*s)'), + n = 1.69, + Ea = (4000, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (700, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: Ethylamine""", + longDesc = u""" -(R9) in: -K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, -doi: 10.1021/acs.jpca.6b12890 +CBS-QB3 """, ) entry( - index = 1070, - label = "NH2 + C5H10-1 <=> NH3 + C5H9-1", - degeneracy = 2, - kinetics = Arrhenius(A=(6.14e+12, 'cm^3/(mol*s)'), n=0, Ea=(5810, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')), - rank = 3, - shortDesc = u"""CBS-QB3""", - longDesc = + index = 124, + label = "N2H4 + CH3_r3 <=> N2H3 + CH4", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (17.7, 'cm^3/(mol*s)'), + n = 3.6, + Ea = (3500, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (700, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: Ethylamine""", + longDesc = u""" -(R10) in: -K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, -doi: 10.1021/acs.jpca.6b12890 +CBS-QB3 """, ) entry( - index = 1071, - label = "NH2 + C5H10-2 <=> NH3 + C5H9-2", - degeneracy = 6, - kinetics = Arrhenius(A=(1.54e+13, 'cm^3/(mol*s)'), n=0, Ea=(9570, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')), - rank = 3, - shortDesc = u"""CBS-QB3""", - longDesc = + index = 125, + label = "N2H4 + NH2 <=> N2H3 + NH3", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (2590, 'cm^3/(mol*s)'), + n = 2.83, + Ea = (700, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (700, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: Ethylamine""", + longDesc = u""" -(R11a) in: -K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, -doi: 10.1021/acs.jpca.6b12890 +CBS-QB3 """, ) entry( - index = 1072, - label = "NH2 + C5H10-3 <=> NH3 + C5H9-3", - degeneracy = 1, - kinetics = Arrhenius(A=(4.87e+12, 'cm^3/(mol*s)'), n=0, Ea=(5400, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')), - rank = 3, - shortDesc = u"""CBS-QB3""", - longDesc = + index = 126, + label = "CH3CHNH_1 + H <=> CH2CHNH + H2", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (39800, 'cm^3/(mol*s)'), + n = 2.76, + Ea = (4400, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (700, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: Ethylamine""", + longDesc = u""" -(R11b) in: -K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, -doi: 10.1021/acs.jpca.6b12890 +CBS-QB3 """, ) entry( - index = 1073, - label = "NH2 + C5H10-4 <=> NH3 + C5H9-4", - degeneracy = 6, - kinetics = Arrhenius(A=(1.13e+13, 'cm^3/(mol*s)'), n=0, Ea=(7720, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')), - rank = 3, - shortDesc = u"""CBS-QB3""", - longDesc = + index = 127, + label = "CH3CHNH_2 + H <=> CH3CHN + H2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.19e+07, 'cm^3/(mol*s)'), + n = 1.96, + Ea = (2400, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (700, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: Ethylamine""", + longDesc = u""" -(R13) in: -K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, -doi: 10.1021/acs.jpca.6b12890 +CBS-QB3 """, ) entry( - index = 1074, - label = "NH2 + C2H4 <=> NH3 + CHCH2", - degeneracy = 4, - kinetics = Arrhenius(A=(1.56e+13, 'cm^3/(mol*s)'), n=0, Ea=(13410, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')), - rank = 3, - shortDesc = u"""CBS-QB3""", - longDesc = + index = 128, + label = "NH + CH4b <=> NH2b + CH3_p1", + degeneracy = 4.0, + kinetics = Arrhenius( + A = (9e+13, 'cm^3/(mol*s)', '*|/', 1.5), + n = 0, + Ea = (84, 'kJ/mol', '+|-', 5), + T0 = (1, 'K'), + Tmin = (1150, 'K'), + Tmax = (1500, 'K'), + ), + rank = 1, + shortDesc = u"""Wagner""", + longDesc = u""" -(R12) in: -K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, -doi: 10.1021/acs.jpca.6b12890 -""", -) +Experimental measurements -entry( - index = 1075, - label = "NH2 + C4H6 <=> NH3 + CHCCHCH3", - degeneracy = 2, - kinetics = Arrhenius(A=(1.62e+13, 'cm^3/(mol*s)'), n=0, Ea=(5975, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')), - rank = 3, - shortDesc = u"""CBS-QB3""", - longDesc = -u""" -(R14) in: -K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, -doi: 10.1021/acs.jpca.6b12890 +Michael Rohrig and Heinz Georg Wagner +A kinetic study about the reactions of NH(X3\Sigma-) with hydrocarbons part 1: Saturated hydrocarbons and acetaldehyde +Berichte der Bunsengesellschaft fur physikalische Chemie Volume 98, Issue 6, pages 858-863, June 1994 +DOI: 10.1002/bbpc.19940980615 """, ) entry( - index = 1076, - label = "NH2 + C4H6-2 <=> NH3 + C4H5-2", - degeneracy = 6, - kinetics = Arrhenius(A=(9.94e+13, 'cm^3/(mol*s)'), n=0, Ea=(8510, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')), - rank = 3, - shortDesc = u"""CBS-QB3""", - longDesc = + index = 129, + label = "NH + C2H6 <=> NH2b + C2H5b", + degeneracy = 6.0, + kinetics = Arrhenius( + A = (7e+13, 'cm^3/(mol*s)', '*|/', 1.75), + n = 0, + Ea = (70, 'kJ/mol', '+|-', 5), + T0 = (1, 'K'), + Tmin = (1150, 'K'), + Tmax = (1500, 'K'), + ), + rank = 1, + shortDesc = u"""Wagner""", + longDesc = u""" -(R15) in: -K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, -doi: 10.1021/acs.jpca.6b12890 +Experimental measurements + +Michael Rohrig and Heinz Georg Wagner +A kinetic study about the reactions of NH(X3\Sigma-) with hydrocarbons part 1: Saturated hydrocarbons and acetaldehyde +Berichte der Bunsengesellschaft fur physikalische Chemie Volume 98, Issue 6, pages 858-863, June 1994 +DOI: 10.1002/bbpc.19940980615 """, ) entry( - index = 1077, - label = "NH2 + C5H8 <=> NH3 + C5H7", - degeneracy = 1, - kinetics = Arrhenius(A=(2.67e+14, 'cm^3/(mol*s)'), n=0, Ea=(3270, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K')), - rank = 3, - shortDesc = u"""CBS-QB3""", - longDesc = + index = 130, + label = "NH + HNCO <=> NH2b + NCO", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (6.26e+12, 'cm^3/(mol*s)'), + n = 1.82, + Ea = (99.82, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (1000, 'K'), + Tmax = (3000, 'K'), + ), + rank = 5, + shortDesc = u"""Sun""", + longDesc = u""" -(R16) in: -K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, -doi: 10.1021/acs.jpca.6b12890 +calculated at UQCISD(T)/6-311G** level +Zhen-Feng Xu and Jia-Zhong Sun +Theoretical Study on the Reaction Path and Variational Rate Constant of the Reaction HNCO + NH => NCO + NH2 +J. Phys. Chem. A, 1998, 102 (7), pp 1194-1199 +DOI: 10.1021/jp972959n """, ) - entry( - index = 1233, + index = 131, label = "Cl + CH4b <=> HCl + CH3_p23", - degeneracy = 4, + degeneracy = 4.0, kinetics = Arrhenius( A = (1.36534e-19, 'cm^3/(molecule*s)'), n = 2.6, @@ -2922,9 +3276,9 @@ ) entry( - index = 1234, + index = 132, label = "Cl + C2H6 <=> HCl + C2H5", - degeneracy = 6, + degeneracy = 6.0, kinetics = Arrhenius( A = (7.23e-13, 'cm^3/(molecule*s)'), n = 0.7, @@ -2942,9 +3296,9 @@ ) entry( - index = 1235, + index = 133, label = "Cl + C3H8b <=> HCl + C3H7-2", - degeneracy = 6, + degeneracy = 6.0, kinetics = Arrhenius( A = (8.26e-11, 'cm^3/(molecule*s)'), n = 0, @@ -2961,9 +3315,9 @@ ) entry( - index = 1236, + index = 134, label = "Cl + C3H8 <=> HCl + C3H7", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius( A = (6.02e-11, 'cm^3/(molecule*s)'), n = 0, @@ -2980,9 +3334,9 @@ ) entry( - index = 1237, + index = 135, label = "Cl + C4H10 <=> HCl + C4H9", - degeneracy = 6, + degeneracy = 6.0, kinetics = Arrhenius( A = (9.02e-11, 'cm^3/(molecule*s)'), n = 0, @@ -2999,9 +3353,9 @@ ) entry( - index = 1238, + index = 136, label = "Cl + C4H10b <=> HCl + C4H9-2", - degeneracy = 4, + degeneracy = 4.0, kinetics = Arrhenius( A = (1.21e-10, 'cm^3/(molecule*s)'), n = 0, @@ -3018,9 +3372,9 @@ ) entry( - index = 1239, + index = 137, label = "Cl + CH2O <=> HCl + HCO_r3", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius( A = (8.1e-11, 'cm^3/(molecule*s)'), n = 0, @@ -3037,9 +3391,9 @@ ) entry( - index = 1240, + index = 138, label = "Cl + C2H4O <=> HCl + C2H3O", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(8e-11, 'cm^3/(molecule*s)'), n=0, Ea=(0, 'J/mol'), T0=(1, 'K')), rank = 1, shortDesc = u"""Cl + CH3CHO <=> HCl + CH3CO""", @@ -3051,9 +3405,9 @@ ) entry( - index = 1241, + index = 139, label = "Cl + C3H6O-3 <=> HCl + C3H5O-3", - degeneracy = 6, + degeneracy = 6.0, kinetics = Arrhenius( A = (1.5e-11, 'cm^3/(molecule*s)'), n = 0, @@ -3070,9 +3424,9 @@ ) entry( - index = 1242, + index = 140, label = "Cl + CH4O <=> HCl + CH3O", - degeneracy = 3, + degeneracy = 3.0, kinetics = Arrhenius( A = (7.1e-11, 'cm^3/(molecule*s)'), n = 0, @@ -3089,16 +3443,16 @@ ) entry( - index = 1243, + index = 141, label = "Cl + CH4O-2 <=> HCl + CH3O-2", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius( A = (9.65431e-19, 'cm^3/(molecule*s)'), n = 2.5, Ea = (30470, 'J/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Cl + CH3OH <=> HCl + CH3O""", longDesc = u""" @@ -3109,9 +3463,9 @@ ) entry( - index = 1244, + index = 142, label = "Cl + C2H6O <=> HCl + C2H5O", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius( A = (1.44e-10, 'cm^3/(molecule*s)'), n = -0.089, @@ -3129,9 +3483,9 @@ ) entry( - index = 1245, + index = 143, label = "Cl + C2H6O-2 <=> HCl + C2H5O-2", - degeneracy = 3, + degeneracy = 3.0, kinetics = Arrhenius( A = (1.13e-13, 'cm^3/(molecule*s)'), n = 0.7494, @@ -3149,16 +3503,16 @@ ) entry( - index = 1246, + index = 144, label = "Cl + H2O <=> HCl + OH", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius( A = (2.79e-11, 'cm^3/(molecule*s)'), n = 0, Ea = (72086.5, 'J/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Cl + H2O <=> HCl + OH""", longDesc = u""" @@ -3169,9 +3523,9 @@ ) entry( - index = 1247, + index = 145, label = "Cl + H2O2 <=> HCl + HO2_r3", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius( A = (1.1e-11, 'cm^3/(molecule*s)'), n = 0, @@ -3189,9 +3543,9 @@ ) entry( - index = 1248, + index = 146, label = "Cl + H2 <=> HCl + H", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius( A = (4.59e-16, 'cm^3/(molecule*s)'), n = 1.588, @@ -3209,9 +3563,9 @@ ) entry( - index = 1249, + index = 147, label = "Cl + C5H10O2 <=> HCl + C5H9O2", - degeneracy = 3, + degeneracy = 3.0, kinetics = Arrhenius( A = (1.24e-11, 'cm^3/(molecule*s)'), n = 0, @@ -3229,9 +3583,9 @@ ) entry( - index = 1250, + index = 148, label = "Cl + C5H10O2-2 <=> HCl + C5H9O2-2", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius( A = (3.32e-10, 'cm^3/(molecule*s)'), n = 0, @@ -3249,16 +3603,16 @@ ) entry( - index = 1251, + index = 149, label = "Cl + C5H10O2-3 <=> HCl + C5H9O2-3", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius( A = (1.05e-11, 'cm^3/(molecule*s)'), n = 0, Ea = (1249.67, 'J/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Cl + C4H9OCHO <=> HCl + C4H8OCHO-3""", longDesc = u""" @@ -3269,9 +3623,9 @@ ) entry( - index = 1252, + index = 150, label = "Cl + C5H12-2 <=> HCl + C5H11", - degeneracy = 12, + degeneracy = 12.0, kinetics = Arrhenius( A = (2.79e-10, 'cm^3/(molecule*s)'), n = 0, @@ -3289,9 +3643,9 @@ ) entry( - index = 1253, + index = 151, label = "Cl + C3H4-1 <=> HCl + C3H3", - degeneracy = 4, + degeneracy = 4.0, kinetics = Arrhenius( A = (1.40759e-16, 'cm^3/(molecule*s)'), n = 2, @@ -3309,9 +3663,9 @@ ) entry( - index = 1254, + index = 152, label = "Cl + C5H10 <=> HCl + C5H9", - degeneracy = 10, + degeneracy = 10.0, kinetics = Arrhenius( A = (4.87e-10, 'cm^3/(molecule*s)'), n = 0, @@ -3329,9 +3683,9 @@ ) entry( - index = 1255, + index = 153, label = "Cl + C4H8-8 <=> HCl + C4H7-6", - degeneracy = 8, + degeneracy = 8.0, kinetics = Arrhenius( A = (4.25e-10, 'cm^3/(molecule*s)'), n = 0, @@ -3349,16 +3703,16 @@ ) entry( - index = 1256, + index = 154, label = "Cl + C4H8O2 <=> HCl + C4H7O2", - degeneracy = 8, + degeneracy = 8.0, kinetics = Arrhenius( A = (2.27e-10, 'cm^3/(molecule*s)'), n = 0, Ea = (300.152, 'J/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Cl + Dioxane14 <=> HCl + Dioxanyl14""", longDesc = u""" @@ -3369,9 +3723,9 @@ ) entry( - index = 1257, + index = 155, label = "Cl + C6H12O2 <=> HCl + C6H11O2", - degeneracy = 3, + degeneracy = 3.0, kinetics = Arrhenius( A = (1.32e-11, 'cm^3/(molecule*s)'), n = 0, @@ -3389,9 +3743,9 @@ ) entry( - index = 1258, + index = 156, label = "Cl + C6H12O2-2 <=> HCl + C6H11O2-2", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius( A = (3.32e-11, 'cm^3/(molecule*s)'), n = 0, @@ -3409,9 +3763,9 @@ ) entry( - index = 1259, + index = 157, label = "Cl + C6H12O2-3 <=> HCl + C6H11O2-3", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius( A = (2.62e-11, 'cm^3/(molecule*s)'), n = 0, @@ -3429,9 +3783,9 @@ ) entry( - index = 1260, + index = 158, label = "Cl + C6H12O2-4 <=> HCl + C6H11O2-4", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius( A = (1.66e-12, 'cm^3/(molecule*s)'), n = 0, @@ -3449,9 +3803,9 @@ ) entry( - index = 1261, + index = 159, label = "Cl + C2H6O-3 <=> HCl + C2H5O-3", - degeneracy = 6, + degeneracy = 6.0, kinetics = Arrhenius(A=(1.76e-10, 'cm^3/(molecule*s)'), n=0, Ea=(0, 'J/mol'), T0=(1, 'K')), rank = 1, shortDesc = u"""Cl + CH3OCH3 <=> HCl + CH3OCH2""", @@ -3464,9 +3818,9 @@ ) entry( - index = 1262, + index = 160, label = "Cl + C3H6 <=> HCl + C3H5", - degeneracy = 3, + degeneracy = 3.0, kinetics = Arrhenius( A = (4.9e-11, 'cm^3/(molecule*s)'), n = 0, @@ -3484,9 +3838,9 @@ ) entry( - index = 1263, + index = 161, label = "Cl + C6H12 <=> HCl + C6H11", - degeneracy = 12, + degeneracy = 12.0, kinetics = Arrhenius(A=(2.41e-10, 'cm^3/(molecule*s)'), n=0, Ea=(0, 'J/mol'), T0=(1, 'K')), rank = 1, shortDesc = u"""Cl + cC6H12 <=> HCl + cC6H11""", @@ -3499,16 +3853,16 @@ ) entry( - index = 1264, + index = 162, label = "Cl + C7H8 <=> HCl + C7H7", - degeneracy = 3, + degeneracy = 3.0, kinetics = Arrhenius( A = (1.59e-12, 'cm^3/(molecule*s)'), n = 1.073, Ea = (6406.3, 'J/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Cl + C6H5CH3 <=> HCl + C6H5CH2""", longDesc = u""" @@ -3519,16 +3873,16 @@ ) entry( - index = 1265, + index = 163, label = "Cl + C7H8-2 <=> HCl + C7H7-2", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius( A = (6.88e-45, 'cm^3/(molecule*s)'), n = 10.876, Ea = (-22746.7, 'J/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Cl + C6H5CH3 <=> HCl + o-C6H4CH3""", longDesc = u""" @@ -3539,16 +3893,16 @@ ) entry( - index = 1266, + index = 164, label = "Cl + C7H8-3 <=> HCl + C7H7-3", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius( A = (4.98e-43, 'cm^3/(molecule*s)'), n = 10.407, Ea = (-20733.8, 'J/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Cl + C6H5CH3 <=> HCl + m-C6H4CH3""", longDesc = u""" @@ -3559,16 +3913,16 @@ ) entry( - index = 1267, + index = 165, label = "Cl + C7H8-4 <=> HCl + C7H7-4", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius( A = (1.75e-27, 'cm^3/(molecule*s)'), n = 5.626, Ea = (-1163.19, 'J/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Cl + C6H5CH3 <=> HCl + p-C6H4CH3""", longDesc = u""" @@ -3579,9 +3933,9 @@ ) entry( - index = 1268, + index = 166, label = "Cl + iC4H10 <=> HCl + C4H9-3", - degeneracy = 9, + degeneracy = 9.0, kinetics = Arrhenius( A = (1.94e-10, 'cm^3/(molecule*s)'), n = 0, @@ -3599,9 +3953,9 @@ ) entry( - index = 1269, + index = 167, label = "Cl + iC4H10b <=> HCl + C4H9-4", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius( A = (2.82e-11, 'cm^3/(molecule*s)'), n = 0, @@ -3619,9 +3973,9 @@ ) entry( - index = 1270, + index = 168, label = "Cl + C3H6-4 <=> HCl + C3H5-3", - degeneracy = 6, + degeneracy = 6.0, kinetics = Arrhenius( A = (8.97e-11, 'cm^3/(molecule*s)'), n = 0, @@ -3639,9 +3993,9 @@ ) entry( - index = 1271, + index = 169, label = "Cl + C3H4 <=> HCl + C3H3-2", - degeneracy = 3, + degeneracy = 3.0, kinetics = Arrhenius( A = (1.41e-17, 'cm^3/(molecule*s)'), n = 2, @@ -3659,9 +4013,9 @@ ) entry( - index = 1272, + index = 170, label = "Cl + C2H4 <=> HCl + C2H3", - degeneracy = 4, + degeneracy = 4.0, kinetics = Arrhenius( A = (6.19e-11, 'cm^3/(molecule*s)'), n = 0, @@ -3679,9 +4033,9 @@ ) entry( - index = 1273, + index = 171, label = "Cl + C6H6 <=> HCl + C6H5", - degeneracy = 6, + degeneracy = 6.0, kinetics = Arrhenius( A = (6.1e-11, 'cm^3/(molecule*s)'), n = 0, @@ -3699,16 +4053,16 @@ ) entry( - index = 1274, + index = 172, label = "Cl + C8H10 <=> HCl + C8H9", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius( A = (1.06e-12, 'cm^3/(molecule*s)'), n = 1.073, Ea = (6406.3, 'J/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Cl + C6H5CH2CH3 <=> HCl + C6H5CHCH3""", longDesc = u""" @@ -3720,16 +4074,16 @@ ) entry( - index = 1275, + index = 173, label = "Cl + C9H12 <=> HCl + C9H11", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius( A = (5.3e-13, 'cm^3/(molecule*s)'), n = 1.073, Ea = (6406.3, 'J/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Cl + C6H5CH(CH3)CH3 <=> HCl + C6H5C(CH3)CH3""", longDesc = u""" @@ -3741,7 +4095,7 @@ ) entry( - index=1276, + index = 174, label = "C3H6-3 + C6H5 <=> C6H6 + C3H5-4", degeneracy = 1.0, kinetics = Arrhenius( @@ -3750,16 +4104,16 @@ Ea = (4.745, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", - longDesc = + longDesc = u""" Taken from entry: C6H5 + C3H6 <=> C6H6 + CH3CHCH """, ) entry( - index = 1277, + index = 175, label = "C3H6-2 + C6H5 <=> C6H6 + C3H5-2", degeneracy = 1.0, kinetics = Arrhenius( @@ -3768,16 +4122,16 @@ Ea = (3.361, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", - longDesc = + longDesc = u""" Taken from entry: C6H5 + C3H6 <=> C6H6 + CH3CCH2 """, ) entry( - index = 1278, + index = 176, label = "C3H6 + C6H5 <=> C6H6 + C3H5", degeneracy = 1.0, kinetics = Arrhenius( @@ -3786,16 +4140,16 @@ Ea = (1.735, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", - longDesc = + longDesc = u""" Taken from entry: C6H5 + C3H6 <=> C6H6 + CH2CHCH2 """, ) entry( - index = 1279, + index = 177, label = "C4H6-3 + C2H3 <=> C2H4 + C4H5", degeneracy = 1.0, kinetics = Arrhenius( @@ -3804,7 +4158,7 @@ Ea = (6.579, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: 2015_Buras_C2H3_C4H6_highP""", longDesc = u""" @@ -3813,7 +4167,7 @@ ) entry( - index = 1280, + index = 178, label = "C4H6-4 + C2H3 <=> C2H4 + C4H5-3", degeneracy = 1.0, kinetics = Arrhenius( @@ -3822,7 +4176,7 @@ Ea = (4.902, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: 2015_Buras_C2H3_C4H6_highP""", longDesc = u""" @@ -3831,11 +4185,11 @@ ) entry( - index = 1281, + index = 179, label = "C4H6-4 + C6H5 <=> C6H6 + C4H5-3", degeneracy = 1.0, kinetics = Arrhenius(A=(8710, 'cm^3/(mol*s)'), n=3.12, Ea=(8.1, 'kJ/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2005_Ismail_C6H5_C4H6_highP""", longDesc = u""" @@ -3844,11 +4198,11 @@ ) entry( - index = 1282, + index = 180, label = "C4H6-3 + C6H5 <=> C6H6 + C4H5", degeneracy = 1.0, kinetics = Arrhenius(A=(31600, 'cm^3/(mol*s)'), n=3.11, Ea=(16.7, 'kJ/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2005_Ismail_C6H5_C4H6_highP""", longDesc = u""" @@ -3857,7 +4211,7 @@ ) entry( - index = 1283, + index = 181, label = "C6H6 + CH3_p23 <=> CH4b + C6H5", degeneracy = 1.0, kinetics = Arrhenius( @@ -3866,7 +4220,7 @@ Ea = (15.308, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: kislovB""", longDesc = u""" @@ -3875,7 +4229,7 @@ ) entry( - index = 1284, + index = 182, label = "C7H8 + H <=> H2 + C7H7", degeneracy = 3.0, kinetics = Arrhenius( @@ -3884,17 +4238,16 @@ Ea = (3145.75, 'cal/mol'), T0 = (1, 'K'), ), - rank = 2, reference = Article( - authors = ['Li, S.-H.', 'Guo, J.-J.', 'Li, R.', 'Wang, F.', 'Li, X.-Y.'], - title = u'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = 'The Journal of Physical Chemistry A', - volume = '120 (20)', - pages = '3424-3432', - year = '2016', - ), - referenceType = 'theory', - shortDesc = u"""""", + authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], + title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = "'The Journal of Physical Chemistry A'", + volume = "'120 (20)'", + pages = """'3424-3432'""", + year = "'2016'", + ), + referenceType = "theory", + rank = 4, longDesc = u""" G4//B3LYP/6-31G(2df,p) @@ -3902,7 +4255,7 @@ ) entry( - index = 1285, + index = 183, label = "C7H8-2 + H <=> H2 + C7H7-2", degeneracy = 2.0, kinetics = Arrhenius( @@ -3911,17 +4264,16 @@ Ea = (8837.35, 'cal/mol'), T0 = (1, 'K'), ), - rank = 2, reference = Article( - authors = ['Li, S.-H.', 'Guo, J.-J.', 'Li, R.', 'Wang, F.', 'Li, X.-Y.'], - title = u'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = 'The Journal of Physical Chemistry A', - volume = '120 (20)', - pages = '3424-3432', - year = '2016', - ), - referenceType = 'theory', - shortDesc = u"""""", + authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], + title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = "'The Journal of Physical Chemistry A'", + volume = "'120 (20)'", + pages = """'3424-3432'""", + year = "'2016'", + ), + referenceType = "theory", + rank = 4, longDesc = u""" G4//B3LYP/6-31G(2df,p) @@ -3929,7 +4281,7 @@ ) entry( - index = 1286, + index = 184, label = "C9H8 + H <=> H2 + C9H7", degeneracy = 1.0, kinetics = Arrhenius( @@ -3938,7 +4290,7 @@ Ea = (15.418, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: kislovB""", longDesc = u""" @@ -3947,7 +4299,7 @@ ) entry( - index = 1287, + index = 185, label = "C9H8-2 + H <=> H2 + C9H7-2", degeneracy = 1.0, kinetics = Arrhenius( @@ -3956,7 +4308,7 @@ Ea = (16.619, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: kislovB""", longDesc = u""" @@ -3965,270 +4317,278 @@ ) entry( - index = 1500, + index = 186, label = "CH4b + H <=> CH3_p1 + H2_p", - degeneracy = 4, + degeneracy = 4.0, kinetics = Arrhenius(A=(4100, 'cm^3/(mol*s)'), n=3.156, Ea=(8755, 'cal/mol'), T0=(1, 'K')), - rank=1, + rank = 1, shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1002/kin.1064""", ) entry( - index = 1501, + index = 187, label = "CH4b + O_rad <=> CH3_p1 + OH_p23", - degeneracy = 4, + degeneracy = 4.0, kinetics = Arrhenius(A=(440000, 'cm^3/(mol*s)'), n=2.5, Ea=(6577, 'cal/mol'), T0=(1, 'K')), - rank=1, + rank = 1, shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", ) entry( - index = 1502, + index = 188, label = "CH4b + OH <=> CH3_p1 + H2O_p", - degeneracy = 4, + degeneracy = 4.0, kinetics = Arrhenius(A=(1e+06, 'cm^3/(mol*s)'), n=2.182, Ea=(2506, 'cal/mol'), T0=(1, 'K')), - rank=1, + rank = 1, shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1021/jp040679j""", ) entry( - index = 1503, + index = 189, label = "CH4b + HO2_r3 <=> CH3_p1 + H2O2_p13", - degeneracy = 4, + degeneracy = 4.0, kinetics = Arrhenius(A=(47000, 'cm^3/(mol*s)'), n=2.5, Ea=(21000, 'cal/mol'), T0=(1, 'K')), - rank=1, + rank = 1, shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", ) entry( - index = 1504, + index = 190, label = "CH4b + O2 <=> CH3_p1 + HO2", - degeneracy = 8, - kinetics = Arrhenius(A=(203000, 'cm^3/(mol*s)'), n=2.745, Ea=(51714, 'cal/mol'), T0=(1, 'K')), - rank=1, + degeneracy = 8.0, + kinetics = Arrhenius( + A = (203000, 'cm^3/(mol*s)'), + n = 2.745, + Ea = (51714, 'cal/mol'), + T0 = (1, 'K'), + ), + rank = 1, shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1039/B702267K""", ) entry( - index = 1505, + index = 191, label = "CH4O + H <=> CH2OH_p + H2_p", - degeneracy = 3, + degeneracy = 3.0, kinetics = Arrhenius(A=(66000, 'cm^3/(mol*s)'), n=2.728, Ea=(4449, 'cal/mol'), T0=(1, 'K')), - rank=2, + rank = 4, shortDesc = u"""Taken from Klippenstein_Glarborg2016, QCISD(T)/CBS//QCISD(T)/cc-pVTZ, original source: doi 10.1088/0004-637X/737/1/15""", ) entry( - index = 1506, + index = 192, label = "CH4O-2 + H <=> CH3O_p + H2_p", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.658, Ea=(9221, 'cal/mol'), T0=(1, 'K')), - rank=1, + rank = 1, shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", ) entry( - index = 1507, + index = 193, label = "CH4O + O_rad <=> CH2OH_p + OH_p23", - degeneracy = 3, + degeneracy = 3.0, kinetics = Arrhenius(A=(2.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(5305, 'cal/mol'), T0=(1, 'K')), - rank=1, + rank = 1, shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", ) entry( - index = 1508, + index = 194, label = "CH4O-2 + O_rad <=> CH3O_p + OH_p23", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(3.7e+12, 'cm^3/(mol*s)'), n=0, Ea=(5305, 'cal/mol'), T0=(1, 'K')), - rank=1, + rank = 1, shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", ) entry( - index = 1509, + index = 195, label = "CH4O + OH <=> CH2OH_p + H2O_p", - degeneracy = 3, + degeneracy = 3.0, kinetics = Arrhenius( A = (1.5e+08, 'cm^3/(mol*s)'), n = 1.4434, Ea = (113, 'cal/mol'), T0 = (1, 'K'), ), - rank=1, + rank = 1, shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", ) entry( - index = 1510, + index = 196, label = "CH4O-2 + OH <=> CH3O_p + H2O_p", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius( A = (2.7e+07, 'cm^3/(mol*s)'), n = 1.4434, Ea = (113, 'cal/mol'), T0 = (1, 'K'), ), - rank=1, + rank = 1, shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", ) entry( - index = 1511, + index = 197, label = "CH4O + HO2_r3 <=> CH2OH_p + H2O2_p13", - degeneracy = 3, + degeneracy = 3.0, kinetics = Arrhenius( A = (0.00035, 'cm^3/(mol*s)'), n = 4.85, Ea = (10346, 'cal/mol'), - T0 = (1, 'K'), Tmin = (100, 'K'), Tmax = (3000, 'K'), + T0 = (1, 'K'), + Tmin = (100, 'K'), + Tmax = (3000, 'K'), ), - rank=2, + rank = 4, shortDesc = u"""Taken from Klippenstein_Glarborg2016, MS-CVT/MT, original source: doi 10.1021/jp209029p""", ) entry( - index = 1512, + index = 198, label = "CH4O-2 + HO2_r3 <=> CH3O_p + H2O2_p13", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius( A = (0.0015, 'cm^3/(mol*s)'), n = 4.61, Ea = (15828, 'cal/mol'), T0 = (1, 'K'), ), - rank=2, + rank = 4, shortDesc = u"""Taken from Klippenstein_Glarborg2016, MS-CVT/MT, original source: doi 10.1021/jp209029p""", ) entry( - index = 1513, + index = 199, label = "CH4O + O2 <=> CH2OH_p + HO2", - degeneracy = 6, + degeneracy = 6.0, kinetics = Arrhenius( A = (360000, 'cm^3/(mol*s)'), n = 2.27, Ea = (42760, 'cal/mol'), T0 = (1, 'K'), ), - rank=2, + rank = 4, shortDesc = u"""Taken from Klippenstein_Glarborg2016, CCSD(T)/CBS//CASPT2/cc-pvtz, original source: doi 10.1016/j.proci.2010.05.066""", ) entry( - index = 1514, + index = 200, label = "CH3O-2 + HO2_r12 <=> CH3OH_p + O2", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(1.4e+11, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), - rank=3, + rank = 5, shortDesc = u"""Taken from Klippenstein_Glarborg2016, Multichannel RRKM, original source: doi 10.1021/jp112081r""", ) entry( - index = 1515, + index = 201, label = "CH4O + CH3_r3 <=> CH2OH_p + CH4", - degeneracy = 3, + degeneracy = 3.0, kinetics = Arrhenius( A = (2.19e-07, 'cm^3/(mol*s)'), n = 5.58, Ea = (3896.3, 'cal/mol'), T0 = (1, 'K'), ), - rank=3, + rank = 5, shortDesc = u"""Taken from Klippenstein_Glarborg2016, MP2//B3LYP/6-311++G(3df,3pd), original source: doi 10.1016/j.comptc.2015.10.009""", ) entry( - index = 1516, + index = 202, label = "CH3OOH_rC + H <=> CH2OOH_p + H2_p", - degeneracy = 3, + degeneracy = 3.0, kinetics = Arrhenius(A=(5.4e+10, 'cm^3/(mol*s)'), n=0, Ea=(1860, 'cal/mol'), T0=(1, 'K')), - rank=1, + rank = 1, shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1002/kin.550090209""", ) entry( - index = 1517, + index = 203, label = "CH4O2 + H <=> CH3OO_p + H2_p", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(5.4e+10, 'cm^3/(mol*s)'), n=0, Ea=(1860, 'cal/mol'), T0=(1, 'K')), - rank=1, + rank = 1, shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1002/kin.550090209""", ) entry( - index = 1518, + index = 204, label = "CH3OOH_rC + O_rad <=> CH2OOH_p + OH_p23", - degeneracy = 3, + degeneracy = 3.0, kinetics = Arrhenius(A=(1.6e+13, 'cm^3/(mol*s)'), n=0, Ea=(4750, 'cal/mol'), T0=(1, 'K')), - rank=1, + rank = 1, shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", ) entry( - index = 1519, + index = 205, label = "CH4O2 + O_rad <=> CH3OO_p + OH_p23", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(8.7e+12, 'cm^3/(mol*s)'), n=0, Ea=(4750, 'cal/mol'), T0=(1, 'K')), - rank=1, + rank = 1, shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", ) entry( - index = 1520, + index = 206, label = "CH4O2 + OH <=> CH3OO_p + H2O_p", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(1.1e+12, 'cm^3/(mol*s)'), n=0, Ea=(-437, 'cal/mol'), T0=(1, 'K')), - rank=1, + rank = 1, shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", ) entry( - index = 1521, + index = 207, label = "CH3OOH_rC + OH <=> CH2OOH_p + H2O_p", - degeneracy = 3, + degeneracy = 3.0, kinetics = Arrhenius(A=(7.2e+11, 'cm^3/(mol*s)'), n=0, Ea=(-258, 'cal/mol'), T0=(1, 'K')), - rank=1, + rank = 1, shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", ) entry( - index = 1522, + index = 208, label = "CH4O2 + HO2_r3 <=> CH3OO_p + H2O2_p13", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), - rank=1, + rank = 1, shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1002/kin.20352""", ) entry( - index = 1523, + index = 209, label = "CH3O2 + CH4b <=> CH3OOH_p + CH3_p1", - degeneracy = 4, + degeneracy = 4.0, kinetics = Arrhenius( A = (0.00445, 'cm^3/(mol*s)'), n = 4.691, Ea = (19868, 'cal/mol'), T0 = (1, 'K'), - Tmin=(400,'K'), - Tmax=(2000,'K'), + Tmin = (400, 'K'), + Tmax = (2000, 'K'), ), - rank=1, + rank = 1, shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1016/j.combustflame.2016.07.016""", ) entry( - index = 1524, + index = 210, label = "C2H6 + H <=> C2H5b + H2_p", - degeneracy = 6, + degeneracy = 6.0, kinetics = Arrhenius( A = (1.15e+08, 'cm^3/(mol*s)'), n = 1.9, Ea = (7530, 'cal/mol'), - T0 = (1, 'K')), - rank=3, + T0 = (1, 'K'), + ), + rank = 5, shortDesc = u"""Training reaction from kinetics library: GRI-Mech3.0""", - longDesc = + longDesc = u""" The respective reaction in the more recent Klippenstein_Glarborg2016 library is in a duplicate form and cannot be added as training unless refitting the data @@ -4237,333 +4597,340 @@ DUPLICATE C2H6+H=C2H5+H2 3.26E+14 0 13666.81 DUPLICATE -! R. Sivaramakrishnan, et al., Int. J. Chem. Kinet. 44 (2012) 194–205. +! R. Sivaramakrishnan, et al., Int. J. Chem. Kinet. 44 (2012) 194205. """, ) entry( - index = 1525, + index = 211, label = "C2H6 + O_rad <=> C2H5b + OH_p23", - degeneracy = 6, + degeneracy = 6.0, kinetics = Arrhenius(A=(180000, 'cm^3/(mol*s)'), n=2.8, Ea=(5800, 'cal/mol'), T0=(1, 'K')), - rank=1, + rank = 1, shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", ) entry( - index = 1526, + index = 212, label = "C2H6 + OH <=> C2H5b + H2O_p", - degeneracy = 6, + degeneracy = 6.0, kinetics = Arrhenius( A = (1.61e+06, 'cm^3/(mol*s)'), n = 2.224, Ea = (740.73, 'cal/mol'), T0 = (1, 'K'), ), - rank=1, + rank = 1, shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1021/jp040186e""", ) entry( - index = 1527, + index = 213, label = "C2H6 + HO2_r3 <=> C2H5b + H2O2_p13", - degeneracy = 6, + degeneracy = 6.0, kinetics = Arrhenius(A=(26, 'cm^3/(mol*s)'), n=3.37, Ea=(15900, 'cal/mol'), T0=(1, 'K')), - rank=3, + rank = 5, shortDesc = u"""Taken from Klippenstein_Glarborg2016, CBS-QB3, original source: doi 10.1016/j.proci.2004.08.076""", ) entry( - index = 1528, + index = 214, label = "C2H6 + O2 <=> C2H5b + HO2", - degeneracy = 12, + degeneracy = 12.0, kinetics = Arrhenius( A = (2.92e+07, 'cm^3/(mol*s)'), n = 1.9, Ea = (49548, 'cal/mol'), T0 = (1, 'K'), ), - rank=3, + rank = 5, shortDesc = u"""Taken from Klippenstein_Glarborg2016, CBS-Q, original source: doi 10.1021/jp304906u""", ) entry( - index = 1529, + index = 215, label = "C2H6 + CH3_r3 <=> C2H5b + CH4", - degeneracy = 6, - kinetics = Arrhenius(A=(35, 'cm^3/(mol*s)'), n=3.44, Ea=(10384, 'cal/mol'), T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(2000, 'K')), - rank=1, + degeneracy = 6.0, + kinetics = Arrhenius( + A = (35, 'cm^3/(mol*s)'), + n = 3.44, + Ea = (10384, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (2000, 'K'), + ), + rank = 1, shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1021/jp4073153""", ) entry( - index = 1530, + index = 216, label = "CH3O2 + C2H6 <=> CH3OOH_p + C2H5b", - degeneracy = 6, + degeneracy = 6.0, kinetics = Arrhenius(A=(19, 'cm^3/(mol*s)'), n=3.64, Ea=(17100, 'cal/mol'), T0=(1, 'K')), - rank=3, + rank = 5, shortDesc = u"""Taken from Klippenstein_Glarborg2016, CBS-QB3, original source: doi 10.1021/jp0451142""", ) entry( - index = 1531, + index = 217, label = "C2H4 + H <=> C2H3_p + H2_p", - degeneracy = 4, + degeneracy = 4.0, kinetics = Arrhenius(A=(240, 'cm^3/(mol*s)'), n=3.62, Ea=(11266, 'cal/mol'), T0=(1, 'K')), - rank=1, + rank = 1, shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", ) entry( - index = 1532, + index = 218, label = "C2H4 + OH <=> C2H3_p + H2O_p", - degeneracy = 4, + degeneracy = 4.0, kinetics = Arrhenius(A=(0.13, 'cm^3/(mol*s)'), n=4.2, Ea=(-860, 'cal/mol'), T0=(1, 'K')), - rank=3, + rank = 5, shortDesc = u"""Taken from Klippenstein_Glarborg2016""", ) entry( - index = 1533, + index = 219, label = "C2H4 + O2 <=> C2H3_p + HO2", - degeneracy = 8, + degeneracy = 8.0, kinetics = Arrhenius(A=(7.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(60010, 'cal/mol'), T0=(1, 'K')), - rank=2, + rank = 4, shortDesc = u"""Taken from Klippenstein_Glarborg2016, RQCISD(T)//QCISD, original source: doi 10.1021/jp0566820""", ) entry( - index = 1534, + index = 220, label = "C2H6O + H <=> CH3CHOH_p + H2_p", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius(A=(8800, 'cm^3/(mol*s)'), n=2.68, Ea=(2913, 'cal/mol'), T0=(1, 'K')), - rank=1, + rank = 1, shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1021/jp104759d""", ) entry( - index = 1535, + index = 221, label = "C2H6O-2 + H <=> CH2CH2OH_p + H2_p", - degeneracy = 3, + degeneracy = 3.0, kinetics = Arrhenius(A=(5300, 'cm^3/(mol*s)'), n=2.81, Ea=(7491, 'cal/mol'), T0=(1, 'K')), - rank=1, + rank = 1, shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1021/jp104759d""", ) entry( - index = 1536, + index = 222, label = "CH3CH2OH_rO + H <=> CH3CH2O_p + H2_p", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(950, 'cm^3/(mol*s)'), n=3.14, Ea=(8696, 'cal/mol'), T0=(1, 'K')), - rank=1, + rank = 1, shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1021/jp104759d""", ) entry( - index = 1537, + index = 223, label = "C2H6O-2 + O_rad <=> CH2CH2OH_p + OH_p23", - degeneracy = 3, + degeneracy = 3.0, kinetics = Arrhenius(A=(970, 'cm^3/(mol*s)'), n=3.23, Ea=(4660, 'cal/mol'), T0=(1, 'K')), - rank=2, + rank = 4, shortDesc = u"""Taken from Klippenstein_Glarborg2016, CCSD(T)/6-311+G(3df,2p)//B3LYP/6-311+G(3df), original source: doi 10.1021/jp068977z""", ) entry( - index = 1538, + index = 224, label = "C2H6O + O_rad <=> CH3CHOH_p + OH_p23", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius(A=(150000, 'cm^3/(mol*s)'), n=2.47, Ea=(876, 'cal/mol'), T0=(1, 'K')), - rank=2, + rank = 4, shortDesc = u"""Taken from Klippenstein_Glarborg2016, CCSD(T)/6-311+G(3df,2p)//B3LYP/6-311+G(3df), original source: doi 10.1021/jp068977z""", ) entry( - index = 1539, + index = 225, label = "CH3CH2OH_rO + O_rad <=> CH3CH2O_p + OH_p23", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(0.0015, 'cm^3/(mol*s)'), n=4.7, Ea=(1730, 'cal/mol'), T0=(1, 'K')), - rank=2, + rank = 4, shortDesc = u"""Taken from Klippenstein_Glarborg2016, CCSD(T)/6-311+G(3df,2p)//B3LYP/6-311+G(3df), original source: doi 10.1021/jp068977z""", ) entry( - index = 1540, + index = 226, label = "C2H6O + OH <=> CH3CHOH_p + H2O_p", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius(A=(450, 'cm^3/(mol*s)'), n=3.11, Ea=(-2666, 'cal/mol'), T0=(1, 'K')), - rank=3, + rank = 5, shortDesc = u"""Taken from Klippenstein_Glarborg2016, MP-VTST, original source: doi 10.1039/C2FD20012K""", ) entry( - index = 1541, + index = 227, label = "C2H6O-2 + OH <=> CH2CH2OH_p + H2O_p", - degeneracy = 3, + degeneracy = 3.0, kinetics = Arrhenius(A=(9400, 'cm^3/(mol*s)'), n=2.67, Ea=(-1004, 'cal/mol'), T0=(1, 'K')), - rank=3, + rank = 5, shortDesc = u"""Taken from Klippenstein_Glarborg2016, MP-VTST, original source: doi 10.1039/C2FD20012K""", ) entry( - index = 1542, + index = 228, label = "C2H6O + HO2_r3 <=> CH3CHOH_p + H2O2_p13", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius(A=(8200, 'cm^3/(mol*s)'), n=2.55, Ea=(10750, 'cal/mol'), T0=(1, 'K')), - rank=3, + rank = 5, shortDesc = u"""Taken from Klippenstein_Glarborg2016, RRKM, original source: doi 10.1002/(SICI)1097-4601(1999)31:3<183::AID-KIN3>3.0.CO;2-X""", ) entry( - index = 1543, + index = 229, label = "C2H6O-2 + HO2_r3 <=> CH2CH2OH_p + H2O2_p13", - degeneracy = 3, + degeneracy = 3.0, kinetics = Arrhenius(A=(12000, 'cm^3/(mol*s)'), n=2.55, Ea=(15750, 'cal/mol'), T0=(1, 'K')), - rank=3, + rank = 5, shortDesc = u"""Taken from Klippenstein_Glarborg2016, RRKM, original source: doi 10.1002/(SICI)1097-4601(1999)31:3<183::AID-KIN3>3.0.CO;2-X""", ) entry( - index = 1544, + index = 230, label = "CH3CH2OH_rO + HO2_r3 <=> CH3CH2O_p + H2O2_p13", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(2.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(24000, 'cal/mol'), T0=(1, 'K')), - rank=3, + rank = 5, shortDesc = u"""Taken from Klippenstein_Glarborg2016, RRKM, original source: doi 10.1002/(SICI)1097-4601(1999)31:3<183::AID-KIN3>3.0.CO;2-X""", ) entry( - index = 1545, + index = 231, label = "C2H6O + CH3_r3 <=> CH3CHOH_p + CH4", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius(A=(20, 'cm^3/(mol*s)'), n=3.37, Ea=(7630, 'cal/mol'), T0=(1, 'K')), - rank=3, + rank = 5, shortDesc = u"""Taken from Klippenstein_Glarborg2016""", ) entry( - index = 1546, + index = 232, label = "C2H6O-2 + CH3_r3 <=> CH2CH2OH_p + CH4", - degeneracy = 3, + degeneracy = 3.0, kinetics = Arrhenius(A=(2, 'cm^3/(mol*s)'), n=3.57, Ea=(7717, 'cal/mol'), T0=(1, 'K')), - rank=3, + rank = 5, shortDesc = u"""Taken from Klippenstein_Glarborg2016""", ) entry( - index = 1547, + index = 233, label = "CH3CH2OH_rO + CH3_r3 <=> CH3CH2O_p + CH4", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(330, 'cm^3/(mol*s)'), n=3.3, Ea=(12283, 'cal/mol'), T0=(1, 'K')), - rank=3, + rank = 5, shortDesc = u"""Taken from Klippenstein_Glarborg2016""", ) entry( - index = 1548, + index = 234, label = "C2H4O + H <=> CH3CO_p + H2_p", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(130000, 'cm^3/(mol*s)'), n=2.58, Ea=(1219, 'cal/mol'), T0=(1, 'K')), - rank=3, + rank = 5, shortDesc = u"""Taken from Klippenstein_Glarborg2016, RRKM, original source: doi 10.1002/kin.20844""", ) entry( - index = 1549, + index = 235, label = "CH3CHO_r1 + H <=> CH2CHO_p + H2_p", - degeneracy = 3, + degeneracy = 3.0, kinetics = Arrhenius(A=(2700, 'cm^3/(mol*s)'), n=3.1, Ea=(5203, 'cal/mol'), T0=(1, 'K')), - rank=3, + rank = 5, shortDesc = u"""Taken from Klippenstein_Glarborg2016, RRKM, original source: doi 10.1002/kin.20844""", ) entry( - index = 1550, + index = 236, label = "C2H4O + O_rad <=> CH3CO_p + OH_p23", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(5.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(1808, 'cal/mol'), T0=(1, 'K')), - rank=1, + rank = 1, shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", ) entry( - index = 1551, + index = 237, label = "C2H4O + OH <=> CH3CO_p + H2O_p", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(2.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(-709, 'cal/mol'), T0=(1, 'K')), - rank=1, + rank = 1, shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1016/j.proci.2014.06.112""", ) entry( - index = 1552, + index = 238, label = "CH3CHO_r1 + OH <=> CH2CHO_p + H2O_p", - degeneracy = 3, + degeneracy = 3.0, kinetics = Arrhenius(A=(8.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(5313, 'cal/mol'), T0=(1, 'K')), - rank=1, + rank = 1, shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1016/j.proci.2014.06.112""", ) entry( - index = 1553, + index = 239, label = "C2H4O + HO2_r3 <=> CH3CO_p + H2O2_p13", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(1.7e+13, 'cm^3/(mol*s)'), n=0, Ea=(16293, 'cal/mol'), T0=(1, 'K')), - rank=3, + rank = 5, shortDesc = u"""Taken from Klippenstein_Glarborg2016, DFT, original source: doi 10.1002/jcc.21756""", ) entry( - index = 1554, + index = 240, label = "CH3CHO_r1 + HO2_r3 <=> CH2CHO_p + H2O2_p13", - degeneracy = 3, + degeneracy = 3.0, kinetics = Arrhenius(A=(1.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(23248, 'cal/mol'), T0=(1, 'K')), - rank=3, + rank = 5, shortDesc = u"""Taken from Klippenstein_Glarborg2016, DFT, original source: doi 10.1002/jcc.21756""", ) entry( - index = 1555, + index = 241, label = "C2H4O + O2 <=> CH3CO_p + HO2", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius(A=(120000, 'cm^3/(mol*s)'), n=2.5, Ea=(37554, 'cal/mol'), T0=(1, 'K')), - rank=1, + rank = 1, shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", ) entry( - index = 1556, + index = 242, label = "C2H4O + CH3_r3 <=> CH3CO_p + CH4", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius( A = (3.5e-08, 'cm^3/(mol*s)'), n = 6.21, Ea = (1629, 'cal/mol'), T0 = (1, 'K'), ), - rank=1, + rank = 1, shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", ) entry( - index = 1557, + index = 243, label = "CH3CH2OO_r3 + HO2_r12 <=> CH3CH2OOH_p + O2", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(4.5e+11, 'cm^3/(mol*s)'), n=0, Ea=(-1391, 'cal/mol'), T0=(1, 'K')), - rank=3, + rank = 5, shortDesc = u"""Taken from Klippenstein_Glarborg2016""", ) entry( - index = 1558, + index = 244, label = "CH3C(O)OO_r3 + HO2_r12 <=> CH3C(O)OOH_p + O2", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(1.2e+11, 'cm^3/(mol*s)'), n=0, Ea=(-1950, 'cal/mol'), T0=(1, 'K')), - rank=1, + rank = 1, shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", ) entry( - index = 1559, + index = 245, label = "C3H3-2 + H2 <=> C3H4 + H", degeneracy = 2.0, kinetics = Arrhenius( @@ -4572,26 +4939,24 @@ Ea = (15.039, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 2, reference = Article( - authors = ['Narendrapurapu, B. S.', 'Simmonett, A. C.', 'Schaefer, H. F.', 'Miller, J. A.', 'Klippenstein, S. J.'], - title = u'Combustion Chemistry: Important Features of the C3H5 Potential Energy Surface, Including Allyl Radical, Propargyl + H2, Allene + H, and Eight Transition States', - journal = 'The Journal of Physical Chemistry A', - volume = '115 (49)', - pages = '14209-14214', - year = '2011', - ), - referenceType = 'theory', - shortDesc = u"""""", + authors = ["'Narendrapurapu, B. S.'", "'Simmonett, A. C.'", "'Schaefer, H. F.'", "'Miller, J. A.'", "'Klippenstein, S. J.'"], + title = 'Combustion Chemistry: Important Features of the C3H5 Potential Energy Surface, Including Allyl Radical, Propargyl + H2, Allene + H, and Eight Transition States', + journal = "'The Journal of Physical Chemistry A'", + volume = "'115 (49)'", + pages = """'14209-14214'""", + year = "'2011'", + ), + referenceType = "theory", + rank = 4, longDesc = u""" -Accurate geometries are obtained using coupled cluster theory with single, double, and perturbative triple excitations [CCSD(T)] combined with Dunning’s correlation consistent quadruple-ζ basis set cc pVQZ. The energies for these stationary points are then refined by a systematic series of computations, within the focal point scheme, using the cc-pVXZ (X = D, T, Q, 5, 6) basis sets and correlation treatments as extensive as coupled cluster with full single, double, and triple excitation and perturbative quadruple excitations [CCSDT(Q)]. TST rates calculated in CanTherm +Accurate geometries are obtained using coupled cluster theory with single, double, and perturbative triple excitations [CCSD(T)] combined with Dunnings correlation consistent quadruple- basis set cc pVQZ. The energies for these stationary points are then refined by a systematic series of computations, within the focal point scheme, using the cc-pVXZ (X = D, T, Q, 5, 6) basis sets and correlation treatments as extensive as coupled cluster with full single, double, and triple excitation and perturbative quadruple excitations [CCSDT(Q)]. TST rates calculated in CanTherm """, ) - entry( - index = 1560, + index = 246, label = "C3H3 + H2 <=> C3H4-1 + H", degeneracy = 2.0, kinetics = Arrhenius( @@ -4600,25 +4965,24 @@ Ea = (16.255, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 2, reference = Article( - authors = ['Narendrapurapu, B. S.', 'Simmonett, A. C.', 'Schaefer, H. F.', 'Miller, J. A.', 'Klippenstein, S. J.'], - title = u'Combustion Chemistry: Important Features of the C3H5 Potential Energy Surface, Including Allyl Radical, Propargyl + H2, Allene + H, and Eight Transition States', - journal = 'The Journal of Physical Chemistry A', - volume = '115 (49)', - pages = '14209-14214', - year = '2011', - ), - referenceType = 'theory', - shortDesc = u"""""", + authors = ["'Narendrapurapu, B. S.'", "'Simmonett, A. C.'", "'Schaefer, H. F.'", "'Miller, J. A.'", "'Klippenstein, S. J.'"], + title = 'Combustion Chemistry: Important Features of the C3H5 Potential Energy Surface, Including Allyl Radical, Propargyl + H2, Allene + H, and Eight Transition States', + journal = "'The Journal of Physical Chemistry A'", + volume = "'115 (49)'", + pages = """'14209-14214'""", + year = "'2011'", + ), + referenceType = "theory", + rank = 4, longDesc = u""" -Accurate geometries are obtained using coupled cluster theory with single, double, and perturbative triple excitations [CCSD(T)] combined with Dunning’s correlation consistent quadruple-ζ basis set cc pVQZ. The energies for these stationary points are then refined by a systematic series of computations, within the focal point scheme, using the cc-pVXZ (X = D, T, Q, 5, 6) basis sets and correlation treatments as extensive as coupled cluster with full single, double, and triple excitation and perturbative quadruple excitations [CCSDT(Q)]. TST rates calculated in CanTherm +Accurate geometries are obtained using coupled cluster theory with single, double, and perturbative triple excitations [CCSD(T)] combined with Dunnings correlation consistent quadruple- basis set cc pVQZ. The energies for these stationary points are then refined by a systematic series of computations, within the focal point scheme, using the cc-pVXZ (X = D, T, Q, 5, 6) basis sets and correlation treatments as extensive as coupled cluster with full single, double, and triple excitation and perturbative quadruple excitations [CCSDT(Q)]. TST rates calculated in CanTherm """, ) entry( - index = 1561, + index = 247, label = "C3H4 + H <=> H2 + C3H3-2", degeneracy = 3.0, kinetics = Arrhenius( @@ -4627,25 +4991,24 @@ Ea = (3.214, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 2, reference = Article( - authors = ['Narendrapurapu, B. S.', 'Simmonett, A. C.', 'Schaefer, H. F.', 'Miller, J. A.', 'Klippenstein, S. J.'], - title = u'Combustion Chemistry: Important Features of the C3H5 Potential Energy Surface, Including Allyl Radical, Propargyl + H2, Allene + H, and Eight Transition States', - journal = 'The Journal of Physical Chemistry A', - volume = '115 (49)', - pages = '14209-14214', - year = '2011', - ), - referenceType = 'theory', - shortDesc = u"""""", + authors = ["'Narendrapurapu, B. S.'", "'Simmonett, A. C.'", "'Schaefer, H. F.'", "'Miller, J. A.'", "'Klippenstein, S. J.'"], + title = 'Combustion Chemistry: Important Features of the C3H5 Potential Energy Surface, Including Allyl Radical, Propargyl + H2, Allene + H, and Eight Transition States', + journal = "'The Journal of Physical Chemistry A'", + volume = "'115 (49)'", + pages = """'14209-14214'""", + year = "'2011'", + ), + referenceType = "theory", + rank = 4, longDesc = u""" -Accurate geometries are obtained using coupled cluster theory with single, double, and perturbative triple excitations [CCSD(T)] combined with Dunning’s correlation consistent quadruple-ζ basis set cc pVQZ. The energies for these stationary points are then refined by a systematic series of computations, within the focal point scheme, using the cc-pVXZ (X = D, T, Q, 5, 6) basis sets and correlation treatments as extensive as coupled cluster with full single, double, and triple excitation and perturbative quadruple excitations [CCSDT(Q)]. TST rates calculated in CanTherm +Accurate geometries are obtained using coupled cluster theory with single, double, and perturbative triple excitations [CCSD(T)] combined with Dunnings correlation consistent quadruple- basis set cc pVQZ. The energies for these stationary points are then refined by a systematic series of computations, within the focal point scheme, using the cc-pVXZ (X = D, T, Q, 5, 6) basis sets and correlation treatments as extensive as coupled cluster with full single, double, and triple excitation and perturbative quadruple excitations [CCSDT(Q)]. TST rates calculated in CanTherm """, ) entry( - index = 1562, + index = 248, label = "C3H4-1 + H <=> H2 + C3H3", degeneracy = 4.0, kinetics = Arrhenius( @@ -4654,30 +5017,28 @@ Ea = (3.502, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 2, reference = Article( - authors = ['Narendrapurapu, B. S.', 'Simmonett, A. C.', 'Schaefer, H. F.', 'Miller, J. A.', 'Klippenstein, S. J.'], - title = u'Combustion Chemistry: Important Features of the C3H5 Potential Energy Surface, Including Allyl Radical, Propargyl + H2, Allene + H, and Eight Transition States', - journal = 'The Journal of Physical Chemistry A', - volume = '115 (49)', - pages = '14209-14214', - year = '2011', - ), - referenceType = 'theory', - shortDesc = u"""""", + authors = ["'Narendrapurapu, B. S.'", "'Simmonett, A. C.'", "'Schaefer, H. F.'", "'Miller, J. A.'", "'Klippenstein, S. J.'"], + title = 'Combustion Chemistry: Important Features of the C3H5 Potential Energy Surface, Including Allyl Radical, Propargyl + H2, Allene + H, and Eight Transition States', + journal = "'The Journal of Physical Chemistry A'", + volume = "'115 (49)'", + pages = """'14209-14214'""", + year = "'2011'", + ), + referenceType = "theory", + rank = 4, longDesc = u""" -Accurate geometries are obtained using coupled cluster theory with single, double, and perturbative triple excitations [CCSD(T)] combined with Dunning’s correlation consistent quadruple-ζ basis set cc pVQZ. The energies for these stationary points are then refined by a systematic series of computations, within the focal point scheme, using the cc-pVXZ (X = D, T, Q, 5, 6) basis sets and correlation treatments as extensive as coupled cluster with full single, double, and triple excitation and perturbative quadruple excitations [CCSDT(Q)]. TST rates calculated in CanTherm +Accurate geometries are obtained using coupled cluster theory with single, double, and perturbative triple excitations [CCSD(T)] combined with Dunnings correlation consistent quadruple- basis set cc pVQZ. The energies for these stationary points are then refined by a systematic series of computations, within the focal point scheme, using the cc-pVXZ (X = D, T, Q, 5, 6) basis sets and correlation treatments as extensive as coupled cluster with full single, double, and triple excitation and perturbative quadruple excitations [CCSDT(Q)]. TST rates calculated in CanTherm """, ) entry( - index = 1563, + index = 249, label = "C4H4 + CH3_p23 <=> CH4b + C4H3", degeneracy = 1.0, kinetics = Arrhenius(A=(9.24, 'cm^3/(mol*s)'), n=3.335, Ea=(7.75, 'kcal/mol'), T0=(1, 'K')), - rank = 3, - shortDesc = u"""""", + rank = 5, longDesc = u""" TST calculation based on the CBS-QB3 level of theory with 1D hinder rotoer consideration @@ -4686,7 +5047,7 @@ ) entry( - index = 1564, + index = 250, label = "C4H4 + H <=> H2 + C4H3", degeneracy = 1.0, kinetics = Arrhenius( @@ -4695,8 +5056,7 @@ Ea = (7.181, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, - shortDesc = u"""""", + rank = 5, longDesc = u""" TST calculation based on the CBS-QB3 level of theory with 1D hinder rotoer consideration @@ -4705,7 +5065,7 @@ ) entry( - index = 1565, + index = 251, label = "C4H6-5 + CH3_p23 <=> CH4b + C4H5-4", degeneracy = 2.0, kinetics = Arrhenius( @@ -4714,8 +5074,7 @@ Ea = (6.61, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, - shortDesc = u"""""", + rank = 5, longDesc = u""" TST calculation based on the CBS-QB3 level of theory with 1D hinder rotoer consideration @@ -4724,7 +5083,7 @@ ) entry( - index = 1566, + index = 252, label = "C4H6-5 + H <=> H2 + C4H5-4", degeneracy = 2.0, kinetics = Arrhenius( @@ -4733,8 +5092,7 @@ Ea = (5.318, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, - shortDesc = u"""""", + rank = 5, longDesc = u""" TST calculation based on the CBS-QB3 level of theory with 1D hinder rotoer consideration @@ -4743,7 +5101,7 @@ ) entry( - index = 1567, + index = 253, label = "C4H6 + CH3_p23 <=> CH4b + C4H5-5", degeneracy = 2.0, kinetics = Arrhenius( @@ -4752,8 +5110,7 @@ Ea = (5.529, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, - shortDesc = u"""""", + rank = 5, longDesc = u""" TST calculation based on the CBS-QB3 level of theory with 1D hinder rotoer consideration @@ -4762,7 +5119,7 @@ ) entry( - index = 1568, + index = 254, label = "C4H6 + H <=> H2 + C4H5-5", degeneracy = 2.0, kinetics = Arrhenius( @@ -4771,8 +5128,7 @@ Ea = (4.069, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, - shortDesc = u"""""", + rank = 5, longDesc = u""" TST calculation based on the CBS-QB3 level of theory with 1D hinder rotoer consideration @@ -4781,7 +5137,7 @@ ) entry( - index = 1569, + index = 255, label = "C3H4 + OH <=> H2O + C3H3-2", degeneracy = 3.0, kinetics = Arrhenius( @@ -4790,17 +5146,16 @@ Ea = (0.153, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 2, reference = Article( - authors = ['Zador, J.', 'Miller, J. A.'], - title = u'Adventures on the C3H5O potential energy surface: OH + propyne, OH + allene and related reactions', - journal = 'Proceedings of the Combustion Institute', - volume = '35 (1)', - pages = '181-188', - year = '2015', - ), - referenceType = 'theory', - shortDesc = u"""""", + authors = ["'Zador, J.'", "'Miller, J. A.'"], + title = 'Adventures on the C3H5O potential energy surface: OH + propyne, OH + allene and related reactions', + journal = "'Proceedings of the Combustion Institute'", + volume = "'35 (1)'", + pages = """'181-188'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 4, longDesc = u""" UCCSD(T)-F12b/cc-pVQZ-F12//M06-2X/6-311++G(d,p) @@ -4808,7 +5163,7 @@ ) entry( - index = 1570, + index = 256, label = "C3H4-1 + OH <=> H2O + C3H3", degeneracy = 4.0, kinetics = Arrhenius( @@ -4817,17 +5172,16 @@ Ea = (0.933, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 2, reference = Article( - authors = ['Zador, J.', 'Miller, J. A.'], - title = u'Adventures on the C3H5O potential energy surface: OH + propyne, OH + allene and related reactions', - journal = 'Proceedings of the Combustion Institute', - volume = '35 (1)', - pages = '181-188', - year = '2015', - ), - referenceType = 'theory', - shortDesc = u"""""", + authors = ["'Zador, J.'", "'Miller, J. A.'"], + title = 'Adventures on the C3H5O potential energy surface: OH + propyne, OH + allene and related reactions', + journal = "'Proceedings of the Combustion Institute'", + volume = "'35 (1)'", + pages = """'181-188'""", + year = "'2015'", + ), + referenceType = "theory", + rank = 4, longDesc = u""" UCCSD(T)-F12b/cc-pVQZ-F12//M06-2X/6-311++G(d,p) @@ -4835,7 +5189,7 @@ ) entry( - index = 1571, + index = 257, label = "C7H8 + OH <=> H2O + C7H7", degeneracy = 3.0, kinetics = Arrhenius( @@ -4844,17 +5198,16 @@ Ea = (-572.972, 'cal/mol'), T0 = (1, 'K'), ), - rank = 2, reference = Article( - authors = ['Li, S.-H.', 'Guo, J.-J.', 'Li, R.', 'Wang, F.', 'Li, X.-Y.'], - title = u'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = 'The Journal of Physical Chemistry A', - volume = '120 (20)', - pages = '3424-3432', - year = '2016', - ), - referenceType = 'theory', - shortDesc = u"""""", + authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], + title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = "'The Journal of Physical Chemistry A'", + volume = "'120 (20)'", + pages = """'3424-3432'""", + year = "'2016'", + ), + referenceType = "theory", + rank = 4, longDesc = u""" G4//B3LYP/6-31G(2df,p) @@ -4862,7 +5215,7 @@ ) entry( - index = 1572, + index = 258, label = "C7H8-2 + OH <=> H2O + C7H7-2", degeneracy = 2.0, kinetics = Arrhenius( @@ -4871,17 +5224,16 @@ Ea = (1245.72, 'cal/mol'), T0 = (1, 'K'), ), - rank = 2, reference = Article( - authors = ['Li, S.-H.', 'Guo, J.-J.', 'Li, R.', 'Wang, F.', 'Li, X.-Y.'], - title = u'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = 'The Journal of Physical Chemistry A', - volume = '120 (20)', - pages = '3424-3432', - year = '2016', - ), - referenceType = 'theory', - shortDesc = u"""""", + authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], + title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = "'The Journal of Physical Chemistry A'", + volume = "'120 (20)'", + pages = """'3424-3432'""", + year = "'2016'", + ), + referenceType = "theory", + rank = 4, longDesc = u""" G4//B3LYP/6-31G(2df,p) @@ -4889,7 +5241,7 @@ ) entry( - index = 1573, + index = 259, label = "C7H8-3 + OH <=> H2O + C7H7-3", degeneracy = 2.0, kinetics = Arrhenius( @@ -4898,17 +5250,16 @@ Ea = (1507.71, 'cal/mol'), T0 = (1, 'K'), ), - rank = 2, reference = Article( - authors = ['Li, S.-H.', 'Guo, J.-J.', 'Li, R.', 'Wang, F.', 'Li, X.-Y.'], - title = u'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = 'The Journal of Physical Chemistry A', - volume = '120 (20)', - pages = '3424-3432', - year = '2016', - ), - referenceType = 'theory', - shortDesc = u"""""", + authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], + title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = "'The Journal of Physical Chemistry A'", + volume = "'120 (20)'", + pages = """'3424-3432'""", + year = "'2016'", + ), + referenceType = "theory", + rank = 4, longDesc = u""" G4//B3LYP/6-31G(2df,p) @@ -4916,7 +5267,7 @@ ) entry( - index = 1574, + index = 260, label = "C7H8-4 + OH <=> H2O + C7H7-4", degeneracy = 1.0, kinetics = Arrhenius( @@ -4925,26 +5276,24 @@ Ea = (1688.65, 'cal/mol'), T0 = (1, 'K'), ), - rank = 2, reference = Article( - authors = ['Li, S.-H.', 'Guo, J.-J.', 'Li, R.', 'Wang, F.', 'Li, X.-Y.'], - title = u'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = 'The Journal of Physical Chemistry A', - volume = '120 (20)', - pages = '3424-3432', - year = '2016', - ), - referenceType = 'theory', - shortDesc = u"""""", + authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], + title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = "'The Journal of Physical Chemistry A'", + volume = "'120 (20)'", + pages = """'3424-3432'""", + year = "'2016'", + ), + referenceType = "theory", + rank = 4, longDesc = u""" G4//B3LYP/6-31G(2df,p) """, ) - entry( - index = 1575, + index = 261, label = "C7H8-3 + H <=> H2 + C7H7-3", degeneracy = 2.0, kinetics = Arrhenius( @@ -4953,17 +5302,16 @@ Ea = (9052.88, 'cal/mol'), T0 = (1, 'K'), ), - rank = 2, reference = Article( - authors = ['Li, S.-H.', 'Guo, J.-J.', 'Li, R.', 'Wang, F.', 'Li, X.-Y.'], - title = u'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = 'The Journal of Physical Chemistry A', - volume = '120 (20)', - pages = '3424-3432', - year = '2016', - ), - referenceType = 'theory', - shortDesc = u"""""", + authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], + title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = "'The Journal of Physical Chemistry A'", + volume = "'120 (20)'", + pages = """'3424-3432'""", + year = "'2016'", + ), + referenceType = "theory", + rank = 4, longDesc = u""" G4//B3LYP/6-31G(2df,p) @@ -4971,7 +5319,7 @@ ) entry( - index = 1576, + index = 262, label = "C7H8-4 + H <=> H2 + C7H7-4", degeneracy = 1.0, kinetics = Arrhenius( @@ -4980,17 +5328,16 @@ Ea = (9440.52, 'cal/mol'), T0 = (1, 'K'), ), - rank = 2, reference = Article( - authors = ['Li, S.-H.', 'Guo, J.-J.', 'Li, R.', 'Wang, F.', 'Li, X.-Y.'], - title = u'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = 'The Journal of Physical Chemistry A', - volume = '120 (20)', - pages = '3424-3432', - year = '2016', - ), - referenceType = 'theory', - shortDesc = u"""""", + authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], + title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = "'The Journal of Physical Chemistry A'", + volume = "'120 (20)'", + pages = """'3424-3432'""", + year = "'2016'", + ), + referenceType = "theory", + rank = 4, longDesc = u""" G4//B3LYP/6-31G(2df,p) @@ -4998,7 +5345,7 @@ ) entry( - index = 1577, + index = 263, label = "C7H8 + O_rad <=> HO + C7H7", degeneracy = 3.0, kinetics = Arrhenius( @@ -5007,17 +5354,16 @@ Ea = (11250.7, 'cal/mol'), T0 = (1, 'K'), ), - rank = 2, reference = Article( - authors = ['Li, S.-H.', 'Guo, J.-J.', 'Li, R.', 'Wang, F.', 'Li, X.-Y.'], - title = u'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = 'The Journal of Physical Chemistry A', - volume = '120 (20)', - pages = '3424-3432', - year = '2016', - ), - referenceType = 'theory', - shortDesc = u"""""", + authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], + title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = "'The Journal of Physical Chemistry A'", + volume = "'120 (20)'", + pages = """'3424-3432'""", + year = "'2016'", + ), + referenceType = "theory", + rank = 4, longDesc = u""" G4//B3LYP/6-31G(2df,p) @@ -5025,7 +5371,7 @@ ) entry( - index = 1578, + index = 264, label = "C7H8-2 + O_rad <=> HO + C7H7-2", degeneracy = 2.0, kinetics = Arrhenius( @@ -5034,17 +5380,16 @@ Ea = (21743.3, 'cal/mol'), T0 = (1, 'K'), ), - rank = 2, reference = Article( - authors = ['Li, S.-H.', 'Guo, J.-J.', 'Li, R.', 'Wang, F.', 'Li, X.-Y.'], - title = u'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = 'The Journal of Physical Chemistry A', - volume = '120 (20)', - pages = '3424-3432', - year = '2016', - ), - referenceType = 'theory', - shortDesc = u"""""", + authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], + title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = "'The Journal of Physical Chemistry A'", + volume = "'120 (20)'", + pages = """'3424-3432'""", + year = "'2016'", + ), + referenceType = "theory", + rank = 4, longDesc = u""" G4//B3LYP/6-31G(2df,p) @@ -5052,7 +5397,7 @@ ) entry( - index = 1579, + index = 265, label = "C7H8-3 + O_rad <=> HO + C7H7-3", degeneracy = 2.0, kinetics = Arrhenius( @@ -5061,17 +5406,16 @@ Ea = (22208.2, 'cal/mol'), T0 = (1, 'K'), ), - rank = 2, reference = Article( - authors = ['Li, S.-H.', 'Guo, J.-J.', 'Li, R.', 'Wang, F.', 'Li, X.-Y.'], - title = u'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = 'The Journal of Physical Chemistry A', - volume = '120 (20)', - pages = '3424-3432', - year = '2016', - ), - referenceType = 'theory', - shortDesc = u"""""", + authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], + title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = "'The Journal of Physical Chemistry A'", + volume = "'120 (20)'", + pages = """'3424-3432'""", + year = "'2016'", + ), + referenceType = "theory", + rank = 4, longDesc = u""" G4//B3LYP/6-31G(2df,p) @@ -5079,7 +5423,7 @@ ) entry( - index = 1580, + index = 266, label = "C7H8-4 + O_rad <=> HO + C7H7-4", degeneracy = 1.0, kinetics = Arrhenius( @@ -5088,17 +5432,16 @@ Ea = (22697.5, 'cal/mol'), T0 = (1, 'K'), ), - rank = 2, reference = Article( - authors = ['Li, S.-H.', 'Guo, J.-J.', 'Li, R.', 'Wang, F.', 'Li, X.-Y.'], - title = u'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = 'The Journal of Physical Chemistry A', - volume = '120 (20)', - pages = '3424-3432', - year = '2016', - ), - referenceType = 'theory', - shortDesc = u"""""", + authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], + title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = "'The Journal of Physical Chemistry A'", + volume = "'120 (20)'", + pages = """'3424-3432'""", + year = "'2016'", + ), + referenceType = "theory", + rank = 4, longDesc = u""" G4//B3LYP/6-31G(2df,p) @@ -5106,7 +5449,7 @@ ) entry( - index = 1581, + index = 267, label = "C7H8 + CH3_p23 <=> CH4b + C7H7", degeneracy = 3.0, kinetics = Arrhenius( @@ -5115,17 +5458,16 @@ Ea = (4392.37, 'cal/mol'), T0 = (1, 'K'), ), - rank = 2, reference = Article( - authors = ['Li, S.-H.', 'Guo, J.-J.', 'Li, R.', 'Wang, F.', 'Li, X.-Y.'], - title = u'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = 'The Journal of Physical Chemistry A', - volume = '120 (20)', - pages = '3424-3432', - year = '2016', - ), - referenceType = 'theory', - shortDesc = u"""""", + authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], + title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = "'The Journal of Physical Chemistry A'", + volume = "'120 (20)'", + pages = """'3424-3432'""", + year = "'2016'", + ), + referenceType = "theory", + rank = 4, longDesc = u""" G4//B3LYP/6-31G(2df,p) @@ -5133,7 +5475,7 @@ ) entry( - index = 1582, + index = 268, label = "C7H8-2 + CH3_p23 <=> CH4b + C7H7-2", degeneracy = 2.0, kinetics = Arrhenius( @@ -5142,17 +5484,16 @@ Ea = (14155.6, 'cal/mol'), T0 = (1, 'K'), ), - rank = 2, reference = Article( - authors = ['Li, S.-H.', 'Guo, J.-J.', 'Li, R.', 'Wang, F.', 'Li, X.-Y.'], - title = u'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = 'The Journal of Physical Chemistry A', - volume = '120 (20)', - pages = '3424-3432', - year = '2016', - ), - referenceType = 'theory', - shortDesc = u"""""", + authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], + title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = "'The Journal of Physical Chemistry A'", + volume = "'120 (20)'", + pages = """'3424-3432'""", + year = "'2016'", + ), + referenceType = "theory", + rank = 4, longDesc = u""" G4//B3LYP/6-31G(2df,p) @@ -5160,7 +5501,7 @@ ) entry( - index = 1583, + index = 269, label = "C7H8-3 + CH3_p23 <=> CH4b + C7H7-3", degeneracy = 2.0, kinetics = Arrhenius( @@ -5169,17 +5510,16 @@ Ea = (14389, 'cal/mol'), T0 = (1, 'K'), ), - rank = 2, reference = Article( - authors = ['Li, S.-H.', 'Guo, J.-J.', 'Li, R.', 'Wang, F.', 'Li, X.-Y.'], - title = u'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = 'The Journal of Physical Chemistry A', - volume = '120 (20)', - pages = '3424-3432', - year = '2016', - ), - referenceType = 'theory', - shortDesc = u"""""", + authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], + title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = "'The Journal of Physical Chemistry A'", + volume = "'120 (20)'", + pages = """'3424-3432'""", + year = "'2016'", + ), + referenceType = "theory", + rank = 4, longDesc = u""" G4//B3LYP/6-31G(2df,p) @@ -5187,7 +5527,7 @@ ) entry( - index = 1584, + index = 270, label = "C7H8-4 + CH3_p23 <=> CH4b + C7H7-4", degeneracy = 1.0, kinetics = Arrhenius( @@ -5196,17 +5536,16 @@ Ea = (14672.5, 'cal/mol'), T0 = (1, 'K'), ), - rank = 2, reference = Article( - authors = ['Li, S.-H.', 'Guo, J.-J.', 'Li, R.', 'Wang, F.', 'Li, X.-Y.'], - title = u'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = 'The Journal of Physical Chemistry A', - volume = '120 (20)', - pages = '3424-3432', - year = '2016', - ), - referenceType = 'theory', - shortDesc = u"""""", + authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], + title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = "'The Journal of Physical Chemistry A'", + volume = "'120 (20)'", + pages = """'3424-3432'""", + year = "'2016'", + ), + referenceType = "theory", + rank = 4, longDesc = u""" G4//B3LYP/6-31G(2df,p) @@ -5214,7 +5553,7 @@ ) entry( - index = 1585, + index = 271, label = "C7H8 + HO2_r3 <=> H2O2 + C7H7", degeneracy = 3.0, kinetics = Arrhenius( @@ -5223,17 +5562,16 @@ Ea = (7395.74, 'cal/mol'), T0 = (1, 'K'), ), - rank = 2, reference = Article( - authors = ['Li, S.-H.', 'Guo, J.-J.', 'Li, R.', 'Wang, F.', 'Li, X.-Y.'], - title = u'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = 'The Journal of Physical Chemistry A', - volume = '120 (20)', - pages = '3424-3432', - year = '2016', - ), - referenceType = 'theory', - shortDesc = u"""""", + authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], + title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = "'The Journal of Physical Chemistry A'", + volume = "'120 (20)'", + pages = """'3424-3432'""", + year = "'2016'", + ), + referenceType = "theory", + rank = 4, longDesc = u""" G4//B3LYP/6-31G(2df,p) @@ -5241,7 +5579,7 @@ ) entry( - index = 1586, + index = 272, label = "C7H8-2 + HO2_r3 <=> H2O2 + C7H7-2", degeneracy = 2.0, kinetics = Arrhenius( @@ -5250,17 +5588,16 @@ Ea = (14233.3, 'cal/mol'), T0 = (1, 'K'), ), - rank = 2, reference = Article( - authors = ['Li, S.-H.', 'Guo, J.-J.', 'Li, R.', 'Wang, F.', 'Li, X.-Y.'], - title = u'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = 'The Journal of Physical Chemistry A', - volume = '120 (20)', - pages = '3424-3432', - year = '2016', - ), - referenceType = 'theory', - shortDesc = u"""""", + authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], + title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = "'The Journal of Physical Chemistry A'", + volume = "'120 (20)'", + pages = """'3424-3432'""", + year = "'2016'", + ), + referenceType = "theory", + rank = 4, longDesc = u""" G4//B3LYP/6-31G(2df,p) @@ -5268,7 +5605,7 @@ ) entry( - index = 1587, + index = 273, label = "C7H8-3 + HO2_r3 <=> H2O2 + C7H7-3", degeneracy = 2.0, kinetics = Arrhenius( @@ -5277,17 +5614,16 @@ Ea = (14542.4, 'cal/mol'), T0 = (1, 'K'), ), - rank = 2, reference = Article( - authors = ['Li, S.-H.', 'Guo, J.-J.', 'Li, R.', 'Wang, F.', 'Li, X.-Y.'], - title = u'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = 'The Journal of Physical Chemistry A', - volume = '120 (20)', - pages = '3424-3432', - year = '2016', - ), - referenceType = 'theory', - shortDesc = u"""""", + authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], + title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = "'The Journal of Physical Chemistry A'", + volume = "'120 (20)'", + pages = """'3424-3432'""", + year = "'2016'", + ), + referenceType = "theory", + rank = 4, longDesc = u""" G4//B3LYP/6-31G(2df,p) @@ -5295,7 +5631,7 @@ ) entry( - index = 1588, + index = 274, label = "C7H8-4 + HO2_r3 <=> H2O2 + C7H7-4", degeneracy = 1.0, kinetics = Arrhenius( @@ -5304,17 +5640,16 @@ Ea = (14723.9, 'cal/mol'), T0 = (1, 'K'), ), - rank = 2, reference = Article( - authors = ['Li, S.-H.', 'Guo, J.-J.', 'Li, R.', 'Wang, F.', 'Li, X.-Y.'], - title = u'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = 'The Journal of Physical Chemistry A', - volume = '120 (20)', - pages = '3424-3432', - year = '2016', - ), - referenceType = 'theory', - shortDesc = u"""""", + authors = ["'Li, S.-H.'", "'Guo, J.-J.'", "'Li, R.'", "'Wang, F.'", "'Li, X.-Y.'"], + title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = "'The Journal of Physical Chemistry A'", + volume = "'120 (20)'", + pages = """'3424-3432'""", + year = "'2016'", + ), + referenceType = "theory", + rank = 4, longDesc = u""" G4//B3LYP/6-31G(2df,p) @@ -5322,7 +5657,7 @@ ) entry( - index = 1589, + index = 275, label = "C6H6 + H <=> H2 + C6H5", degeneracy = 6.0, kinetics = Arrhenius( @@ -5331,17 +5666,16 @@ Ea = (14.839, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, reference = Article( - authors = ['Semenikhin, A. S.', 'Savchenkova, A. S.', 'Chechet, I. V.', 'Matveev, S. G.', 'Liu, Z.', 'Frenklach, M.', 'Mebel, A. M.'], - title = u'Rate constants for H abstraction from benzo(a)pyrene and chrysene: a theoretical study', - journal = 'Physical Chemistry Chemical Physics', - volume = '19 (37)', - pages = '25401-25413', - year = '2017', - ), - referenceType = 'theory', - shortDesc = u"""""", + authors = ["'Semenikhin, A. S.'", "'Savchenkova, A. S.'", "'Chechet, I. V.'", "'Matveev, S. G.'", "'Liu, Z.'", "'Frenklach, M.'", "'Mebel, A. M.'"], + title = 'Rate constants for H abstraction from benzo(a)pyrene and chrysene: a theoretical study', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (37)'", + pages = """'25401-25413'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 5, longDesc = u""" G3(MP2,CC)//B3LYP @@ -5349,7 +5683,7 @@ ) entry( - index = 1590, + index = 276, label = "C12H8 + H <=> H2 + C12H7", degeneracy = 2.0, kinetics = Arrhenius( @@ -5358,17 +5692,16 @@ Ea = (16.236, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 4, reference = Article( - authors = ['Violi, A.', 'Truong, T. N.', 'Sarofim, A. F.'], - title = u'Kinetics of Hydrogen Abstraction Reactions from Polycyclic Aromatic Hydrocarbons by H Atoms', - journal = 'The Journal of Physical Chemistry A', - volume = '108 (22)', - pages = '4846-4852', - year = '2004', + authors = ["'Violi, A.'", "'Truong, T. N.'", "'Sarofim, A. F.'"], + title = 'Kinetics of Hydrogen Abstraction Reactions from Polycyclic Aromatic Hydrocarbons by H Atoms', + journal = "'The Journal of Physical Chemistry A'", + volume = "'108 (22)'", + pages = """'4846-4852'""", + year = "'2004'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 9, longDesc = u""" B3LYP structural and vibrational information with BH&HLYP corrected barrier @@ -5376,7 +5709,7 @@ ) entry( - index = 1591, + index = 277, label = "C6H6 + OH <=> H2O + C6H5", degeneracy = 6.0, kinetics = Arrhenius( @@ -5385,17 +5718,16 @@ Ea = (0.7333, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 1, reference = Article( - authors = ['Seta, T.', 'Nakajima, M.', 'Miyoshi, A.'], - title = u'High-Temperature Reactions of OH Radicals with Benzene and Toluene', - journal = 'The Journal of Physical Chemistry A', - volume = '110 (15)', - pages = '5081-5090', - year = '2006', - ), - referenceType = 'theory', - shortDesc = u"""""", + authors = ["'Seta, T.'", "'Nakajima, M.'", "'Miyoshi, A.'"], + title = 'High-Temperature Reactions of OH Radicals with Benzene and Toluene', + journal = "'The Journal of Physical Chemistry A'", + volume = "'110 (15)'", + pages = """'5081-5090'""", + year = "'2006'", + ), + referenceType = "theory", + rank = 1, longDesc = u""" CBS-QB3 + Exp. @@ -5403,7 +5735,7 @@ ) entry( - index = 1592, + index = 278, label = "C6H6 + CH3_p23 <=> CH4b + C6H5", degeneracy = 6.0, kinetics = Arrhenius( @@ -5412,17 +5744,16 @@ Ea = (13.332, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, reference = Article( - authors = ['Mai, T. V. T.', 'Ratkiewicz, A.', 'Duong, M. v.', 'Huynh, L. K.'], - title = u'Direct ab initio study of the C6H6+CH3/C2H5=C6H5+CH4/C2H6 reactions', - journal = 'Chemical Physics Letters', - volume = '646', - pages = '102-109', - year = '2016', - ), - referenceType = 'theory', - shortDesc = u"""""", + authors = ["'Mai, T. V. T.'", "'Ratkiewicz, A.'", "'Duong, M. v.'", "'Huynh, L. K.'"], + title = 'Direct ab initio study of the C6H6+CH3/C2H5=C6H5+CH4/C2H6 reactions', + journal = "'Chemical Physics Letters'", + volume = "'646'", + pages = """'102-109'""", + year = "'2016'", + ), + referenceType = "theory", + rank = 5, longDesc = u""" CCSD(T)/CBS//BH&HLYP/cc-pVDZ, and canonical variational transition state theory (CVT) with corrections for small curvaturetunneling (SCT) and hindered internal rotation (HIR) @@ -5430,7 +5761,7 @@ ) entry( - index = 1593, + index = 279, label = "C6H6 + C2H5 <=> C2H6 + C6H5", degeneracy = 6.0, kinetics = Arrhenius( @@ -5439,17 +5770,16 @@ Ea = (18.66, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, reference = Article( - authors = ['Mai, T. V. T.', 'Ratkiewicz, A.', 'Duong, M. v.', 'Huynh, L. K.'], - title = u'Direct ab initio study of the C6H6+CH3/C2H5=C6H5+CH4/C2H6 reactions', - journal = 'Chemical Physics Letters', - volume = '646', - pages = '102-109', - year = '2016', - ), - referenceType = 'theory', - shortDesc = u"""""", + authors = ["'Mai, T. V. T.'", "'Ratkiewicz, A.'", "'Duong, M. v.'", "'Huynh, L. K.'"], + title = 'Direct ab initio study of the C6H6+CH3/C2H5=C6H5+CH4/C2H6 reactions', + journal = "'Chemical Physics Letters'", + volume = "'646'", + pages = """'102-109'""", + year = "'2016'", + ), + referenceType = "theory", + rank = 5, longDesc = u""" CCSD(T)/CBS//BH&HLYP/cc-pVDZ, and canonical variational transition state theory (CVT) with corrections for small curvaturetunneling (SCT) and hindered internal rotation (HIR) @@ -5457,7 +5787,7 @@ ) entry( - index = 1594, + index = 280, label = "C10H8 + H <=> H2 + C10H7", degeneracy = 4.0, kinetics = Arrhenius( @@ -5466,17 +5796,16 @@ Ea = (14.973, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, reference = Article( - authors = ['Semenikhin, A. S.', 'Savchenkova, A. S.', 'Chechet, I. V.', 'Matveev, S. G.', 'Liu, Z.', 'Frenklach, M.', 'Mebel, A. M.'], - title = u'Rate constants for H abstraction from benzo(a)pyrene and chrysene: a theoretical study', - journal = 'Physical Chemistry Chemical Physics', - volume = '19 (37)', - pages = '25401-25413', - year = '2017', - ), - referenceType = 'theory', - shortDesc = u"""""", + authors = ["'Semenikhin, A. S.'", "'Savchenkova, A. S.'", "'Chechet, I. V.'", "'Matveev, S. G.'", "'Liu, Z.'", "'Frenklach, M.'", "'Mebel, A. M.'"], + title = 'Rate constants for H abstraction from benzo(a)pyrene and chrysene: a theoretical study', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (37)'", + pages = """'25401-25413'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 5, longDesc = u""" G3(MP2,CC)//B3LYP @@ -5484,7 +5813,7 @@ ) entry( - index = 1595, + index = 281, label = "C10H8-2 + H <=> H2 + C10H7-2", degeneracy = 4.0, kinetics = Arrhenius( @@ -5493,17 +5822,16 @@ Ea = (14.98, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, reference = Article( - authors = ['Semenikhin, A. S.', 'Savchenkova, A. S.', 'Chechet, I. V.', 'Matveev, S. G.', 'Liu, Z.', 'Frenklach, M.', 'Mebel, A. M.'], - title = u'Rate constants for H abstraction from benzo(a)pyrene and chrysene: a theoretical study', - journal = 'Physical Chemistry Chemical Physics', - volume = '19 (37)', - pages = '25401-25413', - year = '2017', - ), - referenceType = 'theory', - shortDesc = u"""""", + authors = ["'Semenikhin, A. S.'", "'Savchenkova, A. S.'", "'Chechet, I. V.'", "'Matveev, S. G.'", "'Liu, Z.'", "'Frenklach, M.'", "'Mebel, A. M.'"], + title = 'Rate constants for H abstraction from benzo(a)pyrene and chrysene: a theoretical study', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (37)'", + pages = """'25401-25413'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 5, longDesc = u""" G3(MP2,CC)//B3LYP @@ -5511,7 +5839,7 @@ ) entry( - index = 1596, + index = 282, label = "C6H5 + H2 <=> C6H6 + H", degeneracy = 2.0, kinetics = Arrhenius( @@ -5520,17 +5848,16 @@ Ea = (4.559, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, reference = Article( - authors = ['Semenikhin, A. S.', 'Savchenkova, A. S.', 'Chechet, I. V.', 'Matveev, S. G.', 'Liu, Z.', 'Frenklach, M.', 'Mebel, A. M.'], - title = u'Rate constants for H abstraction from benzo(a)pyrene and chrysene: a theoretical study', - journal = 'Physical Chemistry Chemical Physics', - volume = '19 (37)', - pages = '25401-25413', - year = '2017', - ), - referenceType = 'theory', - shortDesc = u"""""", + authors = ["'Semenikhin, A. S.'", "'Savchenkova, A. S.'", "'Chechet, I. V.'", "'Matveev, S. G.'", "'Liu, Z.'", "'Frenklach, M.'", "'Mebel, A. M.'"], + title = 'Rate constants for H abstraction from benzo(a)pyrene and chrysene: a theoretical study', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (37)'", + pages = """'25401-25413'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 5, longDesc = u""" G3(MP2,CC)//B3LYP @@ -5538,7 +5865,7 @@ ) entry( - index = 1597, + index = 283, label = "C10H7 + H2 <=> C10H8 + H", degeneracy = 2.0, kinetics = Arrhenius( @@ -5547,17 +5874,16 @@ Ea = (4.107, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, reference = Article( - authors = ['Semenikhin, A. S.', 'Savchenkova, A. S.', 'Chechet, I. V.', 'Matveev, S. G.', 'Liu, Z.', 'Frenklach, M.', 'Mebel, A. M.'], - title = u'Rate constants for H abstraction from benzo(a)pyrene and chrysene: a theoretical study', - journal = 'Physical Chemistry Chemical Physics', - volume = '19 (37)', - pages = '25401-25413', - year = '2017', - ), - referenceType = 'theory', - shortDesc = u"""""", + authors = ["'Semenikhin, A. S.'", "'Savchenkova, A. S.'", "'Chechet, I. V.'", "'Matveev, S. G.'", "'Liu, Z.'", "'Frenklach, M.'", "'Mebel, A. M.'"], + title = 'Rate constants for H abstraction from benzo(a)pyrene and chrysene: a theoretical study', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (37)'", + pages = """'25401-25413'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 5, longDesc = u""" G3(MP2,CC)//B3LYP @@ -5565,7 +5891,7 @@ ) entry( - index = 1598, + index = 284, label = "C10H7-2 + H2 <=> C10H8-2 + H", degeneracy = 2.0, kinetics = Arrhenius( @@ -5574,17 +5900,16 @@ Ea = (4.446, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, reference = Article( - authors = ['Semenikhin, A. S.', 'Savchenkova, A. S.', 'Chechet, I. V.', 'Matveev, S. G.', 'Liu, Z.', 'Frenklach, M.', 'Mebel, A. M.'], - title = u'Rate constants for H abstraction from benzo(a)pyrene and chrysene: a theoretical study', - journal = 'Physical Chemistry Chemical Physics', - volume = '19 (37)', - pages = '25401-25413', - year = '2017', - ), - referenceType = 'theory', - shortDesc = u"""""", + authors = ["'Semenikhin, A. S.'", "'Savchenkova, A. S.'", "'Chechet, I. V.'", "'Matveev, S. G.'", "'Liu, Z.'", "'Frenklach, M.'", "'Mebel, A. M.'"], + title = 'Rate constants for H abstraction from benzo(a)pyrene and chrysene: a theoretical study', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (37)'", + pages = """'25401-25413'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 5, longDesc = u""" G3(MP2,CC)//B3LYP From f3e1161c221e4ee33008d5575f7cd3a535905a85 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Thu, 14 Jun 2018 15:02:35 -0400 Subject: [PATCH 143/203] rank update HO2_Elimination_from_PeroxyRadical --- .../groups.py | 97 ++++++++++--------- .../rules.py | 64 ++++++------ .../training/reactions.py | 17 ++-- 3 files changed, 90 insertions(+), 88 deletions(-) diff --git a/input/kinetics/families/HO2_Elimination_from_PeroxyRadical/groups.py b/input/kinetics/families/HO2_Elimination_from_PeroxyRadical/groups.py index 7340b5dce5..b9babb3358 100644 --- a/input/kinetics/families/HO2_Elimination_from_PeroxyRadical/groups.py +++ b/input/kinetics/families/HO2_Elimination_from_PeroxyRadical/groups.py @@ -13,6 +13,7 @@ reverse = "HO2_concerted_addition" +reversible = True recipe(actions=[ ['BREAK_BOND', '*1', 1, '*5'], ['BREAK_BOND', '*2', 1, '*3'], @@ -23,7 +24,7 @@ ]) entry( - index = 1, + index = 0, label = "R2OO", group = """ @@ -37,7 +38,7 @@ ) entry( - index = 2, + index = 1, label = "R2OO_0H", group = """ @@ -51,7 +52,7 @@ ) entry( - index = 3, + index = 2, label = "R2OO_0H_2H", group = """ @@ -67,7 +68,7 @@ ) entry( - index = 4, + index = 3, label = "R2OO_O", group = """ @@ -81,7 +82,7 @@ ) entry( - index = 5, + index = 4, label = "R2OO_O_HNd", group = """ @@ -97,7 +98,7 @@ ) entry( - index = 6, + index = 5, label = "R2OO_2H", group = """ @@ -113,7 +114,7 @@ ) entry( - index = 7, + index = 6, label = "R2OO_2H_2H", group = """ @@ -131,7 +132,7 @@ ) entry( - index = 4, + index = 7, label = "R2OO_2H_HNd", group = """ @@ -149,7 +150,7 @@ ) entry( - index = 5, + index = 8, label = "R2OO_2H_HDe", group = """ @@ -167,7 +168,7 @@ ) entry( - index = 10, + index = 9, label = "R2OO_2H_HCd", group = """ @@ -186,7 +187,7 @@ ) entry( - index = 11, + index = 10, label = "R2OO_2H_NdNd", group = """ @@ -204,7 +205,7 @@ ) entry( - index = 8, + index = 11, label = "R2OO_2H_NdDe", group = """ @@ -222,7 +223,7 @@ ) entry( - index = 9, + index = 12, label = "R2OO_2H_DeDe", group = """ @@ -240,7 +241,7 @@ ) entry( - index = 10, + index = 13, label = "R2OO_HNd", group = """ @@ -256,7 +257,7 @@ ) entry( - index = 11, + index = 14, label = "R2OO_HNd_2H", group = """ @@ -274,7 +275,7 @@ ) entry( - index = 12, + index = 15, label = "R2OO_HNd_HNd", group = """ @@ -292,7 +293,7 @@ ) entry( - index = 13, + index = 16, label = "R2OO_HNd_HDe", group = """ @@ -310,7 +311,7 @@ ) entry( - index = 14, + index = 17, label = "R2OO_HNd_NdNd", group = """ @@ -328,7 +329,7 @@ ) entry( - index = 15, + index = 18, label = "R2OO_HNd_NdDe", group = """ @@ -346,7 +347,7 @@ ) entry( - index = 16, + index = 19, label = "R2OO_HNd_DeDe", group = """ @@ -364,7 +365,7 @@ ) entry( - index = 17, + index = 20, label = "R2OO_HDe", group = """ @@ -380,7 +381,7 @@ ) entry( - index = 18, + index = 21, label = "R2OO_HDe_2H", group = """ @@ -398,7 +399,7 @@ ) entry( - index = 19, + index = 22, label = "R2OO_HDe_HNd", group = """ @@ -416,7 +417,7 @@ ) entry( - index = 20, + index = 23, label = "R2OO_HDe_HDe", group = """ @@ -434,7 +435,7 @@ ) entry( - index = 21, + index = 24, label = "R2OO_HDe_NdNd", group = """ @@ -452,7 +453,7 @@ ) entry( - index = 22, + index = 25, label = "R2OO_HDe_NdDe", group = """ @@ -470,7 +471,7 @@ ) entry( - index = 23, + index = 26, label = "R2OO_HDe_DeDe", group = """ @@ -488,7 +489,7 @@ ) entry( - index = 24, + index = 27, label = "R2OO_NdNd", group = """ @@ -504,7 +505,7 @@ ) entry( - index = 25, + index = 28, label = "R2OO_NdNd_2H", group = """ @@ -522,7 +523,7 @@ ) entry( - index = 26, + index = 29, label = "R2OO_NdNd_HNd", group = """ @@ -540,7 +541,7 @@ ) entry( - index = 27, + index = 30, label = "R2OO_NdNd_HDe", group = """ @@ -558,7 +559,7 @@ ) entry( - index = 28, + index = 31, label = "R2OO_NdNd_NdNd", group = """ @@ -576,7 +577,7 @@ ) entry( - index = 29, + index = 32, label = "R2OO_NdNd_NdDe", group = """ @@ -594,7 +595,7 @@ ) entry( - index = 30, + index = 33, label = "R2OO_NdNd_DeDe", group = """ @@ -612,7 +613,7 @@ ) entry( - index = 31, + index = 34, label = "R2OO_NdDe", group = """ @@ -628,7 +629,7 @@ ) entry( - index = 32, + index = 35, label = "R2OO_NdDe_2H", group = """ @@ -646,7 +647,7 @@ ) entry( - index = 33, + index = 36, label = "R2OO_NdDe_HNd", group = """ @@ -664,7 +665,7 @@ ) entry( - index = 34, + index = 37, label = "R2OO_NdDe_HDe", group = """ @@ -682,7 +683,7 @@ ) entry( - index = 35, + index = 38, label = "R2OO_NdDe_NdNd", group = """ @@ -700,7 +701,7 @@ ) entry( - index = 36, + index = 39, label = "R2OO_NdDe_NdDe", group = """ @@ -718,7 +719,7 @@ ) entry( - index = 37, + index = 40, label = "R2OO_NdDe_DeDe", group = """ @@ -736,7 +737,7 @@ ) entry( - index = 38, + index = 41, label = "R2OO_DeDe", group = """ @@ -752,7 +753,7 @@ ) entry( - index = 39, + index = 42, label = "R2OO_DeDe_2H", group = """ @@ -770,7 +771,7 @@ ) entry( - index = 40, + index = 43, label = "R2OO_DeDe_HNd", group = """ @@ -788,7 +789,7 @@ ) entry( - index = 41, + index = 44, label = "R2OO_DeDe_HDe", group = """ @@ -806,7 +807,7 @@ ) entry( - index = 42, + index = 45, label = "R2OO_DeDe_NdNd", group = """ @@ -824,7 +825,7 @@ ) entry( - index = 43, + index = 46, label = "R2OO_DeDe_NdDe", group = """ @@ -842,7 +843,7 @@ ) entry( - index = 44, + index = 47, label = "R2OO_DeDe_DeDe", group = """ diff --git a/input/kinetics/families/HO2_Elimination_from_PeroxyRadical/rules.py b/input/kinetics/families/HO2_Elimination_from_PeroxyRadical/rules.py index 76da04f2d8..a6641afad7 100644 --- a/input/kinetics/families/HO2_Elimination_from_PeroxyRadical/rules.py +++ b/input/kinetics/families/HO2_Elimination_from_PeroxyRadical/rules.py @@ -35,7 +35,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level.""", ) @@ -50,7 +50,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level.""", ) @@ -65,7 +65,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level.""", ) @@ -80,7 +80,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level.""", ) @@ -95,7 +95,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level.""", ) @@ -110,7 +110,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level.""", ) @@ -125,7 +125,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level.""", ) @@ -140,7 +140,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level.""", ) @@ -155,7 +155,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy's CBS-QB3 calculations. Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d') level.""", ) @@ -170,7 +170,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations with 1d h.r. corrections.""", longDesc = u""" @@ -205,7 +205,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Same as node 845 (MRH assumption)""", longDesc = u""" @@ -230,7 +230,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""MRH CBS-QB3 calculations with 1d h.r. corrections.""", longDesc = u""" @@ -281,7 +281,7 @@ Tmin = (200, 'K'), Tmax = (600, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Hermans et al. 2005 (doi:10.1021/jp044080v) G2M calculations""", longDesc = u""" @@ -303,7 +303,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""pp, CBS-QB3 calculations, with hindered rotor treatment.""", ) @@ -318,7 +318,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""pp, CBS-QB3 calculations, with hindered rotor treatment.""", ) @@ -333,7 +333,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""sp, CBS-QB3 calculations, with hindered rotor treatment.""", ) @@ -348,7 +348,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""sp, CBS-QB3 calculations, with hindered rotor treatment.""", ) @@ -363,7 +363,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""ps, CBS-QB3 calculations, with hindered rotor treatment.""", ) @@ -378,7 +378,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""ps, CBS-QB3 calculations, with hindered rotor treatment.""", ) @@ -393,7 +393,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""tp, CBS-QB3 calculations, with hindered rotor treatment.""", ) @@ -408,7 +408,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""tp, CBS-QB3 calculations, with hindered rotor treatment.""", ) @@ -423,7 +423,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""pt, CBS-QB3 calculations, with hindered rotor treatment.""", ) @@ -438,7 +438,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""pt, CBS-QB3 calculations, with hindered rotor treatment.""", ) @@ -453,7 +453,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""ss ,Multiplied 1.5 to trans rate coefficient , CBS-QB3 calculations, with hindered rotor treatment.""", ) @@ -468,7 +468,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""ss ,Multiplied 1.5 to trans rate coefficient , CBS-QB3 calculations, with hindered rotor treatment.""", ) @@ -483,7 +483,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""st, CBS-QB3 calculations, with hindered rotor treatment.""", ) @@ -498,7 +498,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""st, CBS-QB3 calculations, with hindered rotor treatment.""", ) @@ -513,7 +513,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""ts, CBS-QB3 calculations, with hindered rotor treatment.""", ) @@ -528,7 +528,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""ts, CBS-QB3 calculations, with hindered rotor treatment.""", ) @@ -543,7 +543,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""tt, CBS-QB3 calculations, with hindered rotor treatment.""", ) @@ -558,7 +558,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""tt, CBS-QB3 calculations, with hindered rotor treatment.""", ) @@ -573,7 +573,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""BMK/cbsb7, HO""", ) diff --git a/input/kinetics/families/HO2_Elimination_from_PeroxyRadical/training/reactions.py b/input/kinetics/families/HO2_Elimination_from_PeroxyRadical/training/reactions.py index 7448bfe50f..3a91c6b67c 100644 --- a/input/kinetics/families/HO2_Elimination_from_PeroxyRadical/training/reactions.py +++ b/input/kinetics/families/HO2_Elimination_from_PeroxyRadical/training/reactions.py @@ -8,9 +8,9 @@ group additivity values in this file. """ entry( - index = 1, + index = 0, label = "C2H3O3 <=> C2H2O + HO2", - degeneracy = 3, + degeneracy = 3.0, kinetics = Arrhenius( A = (2.6e+09, 's^-1', '*|/', 2.51189), n = 1.2, @@ -18,14 +18,15 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["J. W. Allen", "C. F. Goldsmith", "W. H. Green"], - title = u'Automatic Estimation of Pressure-Dependent Rate Coefficients', - journal = "Phys. Chem. Chem. Phys.", - volume = "14", - pages = """1131-1155""", - year = "2012", + authors = ["'J. W. Allen'", "'C. F. Goldsmith'", "'W. H. Green'"], + title = 'Automatic Estimation of Pressure-Dependent Rate Coefficients', + journal = "'Phys. Chem. Chem. Phys.'", + volume = "'14'", + pages = """'1131-1155'""", + year = "'2012'", ), referenceType = "theory", + rank = 10, shortDesc = u"""CFG VTST calculations at RQCISD(T)/CBS//B3LYP/6-311++G(d,p) level""", longDesc = u""" From 98b35d065b39fdbfb0e5d2773dc2fa25d18900a0 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Thu, 14 Jun 2018 15:03:00 -0400 Subject: [PATCH 144/203] rank update Intra_2+2_cycloaddition_Cd --- .../Intra_2+2_cycloaddition_Cd/groups.py | 194 +++++++++--------- .../Intra_2+2_cycloaddition_Cd/rules.py | 2 +- .../training/reactions.py | 15 +- 3 files changed, 108 insertions(+), 103 deletions(-) diff --git a/input/kinetics/families/Intra_2+2_cycloaddition_Cd/groups.py b/input/kinetics/families/Intra_2+2_cycloaddition_Cd/groups.py index 7635746ace..c506c8a464 100644 --- a/input/kinetics/families/Intra_2+2_cycloaddition_Cd/groups.py +++ b/input/kinetics/families/Intra_2+2_cycloaddition_Cd/groups.py @@ -11,6 +11,7 @@ reverse = "Four_Ring_Open" +reversible = True recipe(actions=[ ['CHANGE_BOND', '*1', -1, '*2'], ['CHANGE_BOND', '*3', -1, '*4'], @@ -21,24 +22,34 @@ boundaryAtoms = ["*1", "*3"] entry( - index = 1, + index = 0, label = "1,3-butadiene_backbone", - group = + group = """ -1 *1 C u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} -3 *4 Cd u0 {2,S} {4,D} -4 *3 C u0 {3,D} +1 *1 C u0 {2,D} +2 *2 Cd u0 {1,D} {3,S} +3 *4 Cd u0 {2,S} {4,D} +4 *3 C u0 {3,D} """, kinetics = None, ) entry( - index = 2, + index = 1, label = "C=C_1", - group= + group = +""" +1 *1 C u0 +""", + kinetics = None, +) + +entry( + index = 2, + label = "C=C_2", + group = """ -1 *1 C u0 +1 *3 C u0 """, kinetics = None, ) @@ -46,11 +57,11 @@ entry( index = 3, label = "CdH2_1", - group = + group = """ -1 *1 Cd u0 {2,S} {3,S} -2 H u0 {1,S} -3 H u0 {1,S} +1 *1 Cd u0 {2,S} {3,S} +2 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) @@ -58,11 +69,11 @@ entry( index = 4, label = "CdH(C)_1", - group = + group = """ -1 *1 Cd u0 {2,S} {3,S} -2 H u0 {1,S} -3 C u0 {1,S} +1 *1 Cd u0 {2,S} {3,S} +2 H u0 {1,S} +3 C u0 {1,S} """, kinetics = None, ) @@ -70,11 +81,11 @@ entry( index = 5, label = "Cd(C)C_1", - group = + group = """ -1 *1 Cd u0 {2,S} {3,S} -2 C u0 {1,S} -3 C u0 {1,S} +1 *1 Cd u0 {2,S} {3,S} +2 C u0 {1,S} +3 C u0 {1,S} """, kinetics = None, ) @@ -82,44 +93,34 @@ entry( index = 6, label = "CddC_1", - group = + group = """ -1 *1 Cdd u0 {2,D} -2 C u0 {1,D} +1 *1 Cdd u0 {2,D} +2 C u0 {1,D} """, kinetics = None, ) entry( index = 7, - label = "C=C_2", - group= -""" -1 *3 C u0 -""", - kinetics = None, -) - -entry( - index = 8, label = "CdH2_2", - group = + group = """ -1 *3 Cd u0 {2,S} {3,S} -2 H u0 {1,S} -3 H u0 {1,S} +1 *3 Cd u0 {2,S} {3,S} +2 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 9, + index = 8, label = "CdH(C)_2", - group = + group = """ -1 *3 Cd u0 {2,S} {3,S} -2 H u0 {1,S} -3 C u0 {1,S} +1 *3 Cd u0 {2,S} {3,S} +2 H u0 {1,S} +3 C u0 {1,S} """, kinetics = None, ) @@ -127,11 +128,11 @@ entry( index = 9, label = "Cd(C)C_2", - group = + group = """ -1 *3 Cd u0 {2,S} {3,S} -2 C u0 {1,S} -3 C u0 {1,S} +1 *3 Cd u0 {2,S} {3,S} +2 C u0 {1,S} +3 C u0 {1,S} """, kinetics = None, ) @@ -139,10 +140,10 @@ entry( index = 10, label = "CddC_2", - group = + group = """ -1 *3 Cdd u0 {2,D} -2 C u0 {1,D} +1 *3 Cdd u0 {2,D} +2 C u0 {1,D} """, kinetics = None, ) @@ -165,16 +166,16 @@ forbidden( label = "resonant_radical_1", - group = + group = """ -1 *1 C u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} {5,S} -3 *4 Cd u0 {2,S} {4,D} -4 *3 C u0 {3,D} -5 R!H u1 {2,S} +1 *1 C u0 {2,D} +2 *2 Cd u0 {1,D} {3,S} {5,S} +3 *4 Cd u0 {2,S} {4,D} +4 *3 C u0 {3,D} +5 R!H u1 {2,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" Forbid this family from reacting a resonant radical, to prevent redundancy with Intra_R_Add_Endo or Exocyclic """, @@ -182,16 +183,16 @@ forbidden( label = "resonant_radical_2", - group = + group = """ -1 *1 C u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} -3 *4 Cd u0 {2,S} {4,D} {5,S} -4 *3 C u0 {3,D} -5 R!H u1 {3,S} +1 *1 C u0 {2,D} +2 *2 Cd u0 {1,D} {3,S} +3 *4 Cd u0 {2,S} {4,D} {5,S} +4 *3 C u0 {3,D} +5 R!H u1 {3,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" Forbid this family from reacting a resonant radical, to prevent redundancy with Intra_R_Add_Endo or Exocyclic """, @@ -199,18 +200,18 @@ forbidden( label = "resonant_radical_3", - group = + group = """ -1 *1 C u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} {5,S} -3 *4 Cd u0 {2,S} {4,D} -4 *3 C u0 {3,D} -5 R!H ux {2,S} {6,D} -6 R!H ux {5,D} {7,S} -7 R!H u1 {6,S} +1 *1 C u0 {2,D} +2 *2 Cd u0 {1,D} {3,S} {5,S} +3 *4 Cd u0 {2,S} {4,D} +4 *3 C u0 {3,D} +5 R!H ux {2,S} {6,D} +6 R!H ux {5,D} {7,S} +7 R!H u1 {6,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" Forbid this family from reacting a resonant radical, to prevent redundancy with Intra_R_Add_Endo or Exocyclic """, @@ -218,18 +219,18 @@ forbidden( label = "resonant_radical_4", - group = + group = """ -1 *1 C u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} -3 *4 Cd u0 {2,S} {4,D} {5,S} -4 *3 C u0 {3,D} -5 R!H ux {3,S} {6,D} -6 R!H ux {5,D} {7,S} -7 R!H u1 {6,S} +1 *1 C u0 {2,D} +2 *2 Cd u0 {1,D} {3,S} +3 *4 Cd u0 {2,S} {4,D} {5,S} +4 *3 C u0 {3,D} +5 R!H ux {3,S} {6,D} +6 R!H ux {5,D} {7,S} +7 R!H u1 {6,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" Forbid this family from reacting a resonant radical, to prevent redundancy with Intra_R_Add_Endo or Exocyclic """, @@ -237,16 +238,16 @@ forbidden( label = "resonant_radical_5", - group = + group = """ -1 *1 C u0 {2,D} {5,[S,D]} -2 *2 Cd u0 {1,D} {3,S} -3 *4 Cd u0 {2,S} {4,D} -4 *3 C u0 {3,D} -5 R!H u1 {1,[S,D]} +1 *1 C u0 {2,D} {5,[S,D]} +2 *2 Cd u0 {1,D} {3,S} +3 *4 Cd u0 {2,S} {4,D} +4 *3 C u0 {3,D} +5 R!H u1 {1,[S,D]} """, shortDesc = u"""""", - longDesc = + longDesc = u""" Forbid this family from reacting a resonant radical, to prevent redundancy with Intra_R_Add_Endo or Exocyclic """, @@ -254,17 +255,18 @@ forbidden( label = "resonant_radical_6", - group = + group = """ -1 *1 C u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} -3 *4 Cd u0 {2,S} {4,D} -4 *3 C u0 {3,D} {5,[S,D]} -5 R!H u1 {4,[S,D]} +1 *1 C u0 {2,D} +2 *2 Cd u0 {1,D} {3,S} +3 *4 Cd u0 {2,S} {4,D} +4 *3 C u0 {3,D} {5,[S,D]} +5 R!H u1 {4,[S,D]} """, shortDesc = u"""""", - longDesc = + longDesc = u""" Forbid this family from reacting a resonant radical, to prevent redundancy with Intra_R_Add_Endo or Exocyclic """, ) + diff --git a/input/kinetics/families/Intra_2+2_cycloaddition_Cd/rules.py b/input/kinetics/families/Intra_2+2_cycloaddition_Cd/rules.py index 8e5e632fbe..c6f4fa5d13 100644 --- a/input/kinetics/families/Intra_2+2_cycloaddition_Cd/rules.py +++ b/input/kinetics/families/Intra_2+2_cycloaddition_Cd/rules.py @@ -5,4 +5,4 @@ shortDesc = u"2+2 cycloaddition between alkene subunits on a 1,3-butadiene backbone to form cyclobutene" longDesc = u""" -""" \ No newline at end of file +""" diff --git a/input/kinetics/families/Intra_2+2_cycloaddition_Cd/training/reactions.py b/input/kinetics/families/Intra_2+2_cycloaddition_Cd/training/reactions.py index 0891e88a81..0b209fa5b8 100644 --- a/input/kinetics/families/Intra_2+2_cycloaddition_Cd/training/reactions.py +++ b/input/kinetics/families/Intra_2+2_cycloaddition_Cd/training/reactions.py @@ -7,14 +7,17 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ - - entry( - index = 1, + index = 0, label = "C6H6 <=> C6H6-2", - degeneracy = 1, - kinetics = Arrhenius(A=(4.99998e+11, 's^-1'), n=0.0559095, Ea=(122.413, 'kJ/mol'), T0=(1, 'K')), - rank = 3, + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.99998e+11, 's^-1'), + n = 0.0559095, + Ea = (122.413, 'kJ/mol'), + T0 = (1, 'K'), + ), + rank = 5, shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""", longDesc = u""" From 48f86428022d7aeaa8df3a5143912f42302865ce Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Thu, 14 Jun 2018 15:03:29 -0400 Subject: [PATCH 145/203] rank update Intra_5_membered_conjugated_C=C_C=C_addition --- .../groups.py | 160 ++++++------------ .../rules.py | 5 +- .../training/reactions.py | 16 +- 3 files changed, 66 insertions(+), 115 deletions(-) diff --git a/input/kinetics/families/Intra_5_membered_conjugated_C=C_C=C_addition/groups.py b/input/kinetics/families/Intra_5_membered_conjugated_C=C_C=C_addition/groups.py index 0e35fa95a7..6d6c9e3ebf 100644 --- a/input/kinetics/families/Intra_5_membered_conjugated_C=C_C=C_addition/groups.py +++ b/input/kinetics/families/Intra_5_membered_conjugated_C=C_C=C_addition/groups.py @@ -2,8 +2,7 @@ # encoding: utf-8 name = "Intra_5_membered_conjugated_C=C_C=C_addition/groups" -shortDesc = u"Concerted intramolecular addition of two alkene groups in a 5-membered conjugated backbone (C=C=C-C=C) to" \ - u"form a 5-membered conjugated cyclic singlet carbene" +shortDesc = u"Concerted intramolecular addition of two alkene groups in a 5-membered conjugated backbone (C=C=C-C=C) toform a 5-membered conjugated cyclic singlet carbene" longDesc = u""" From 2003 Miller and Klippenstein Propargyl recombination PES: @@ -15,6 +14,7 @@ reverse = "5_membered_cyclic_conjugated_singlet_carbene_scission" +reversible = True recipe(actions=[ ['CHANGE_BOND', '*1', -1, '*5'], ['CHANGE_BOND', '*2', -1, '*3'], @@ -22,187 +22,136 @@ ['CHANGE_BOND', '*3', 1, '*4'], ['CHANGE_BOND', '*4', -1, '*5'], ['GAIN_PAIR', '*5', '1'], - ]) boundaryAtoms = ["*1", "*2"] entry( - index = 1, + index = 0, label = "C=C=C-C=C", - group= + group = """ -1 *4 Cd u0 {2,S} {4,D} -2 *3 Cd u0 {1,S} {5,D} -3 *1 C u0 {4,D} -4 *5 Cdd u0 {1,D} {3,D} -5 *2 C u0 {2,D} +1 *4 Cd u0 {2,S} {4,D} +2 *3 Cd u0 {1,S} {5,D} +3 *1 C u0 {4,D} +4 *5 Cdd u0 {1,D} {3,D} +5 *2 C u0 {2,D} """, kinetics = None, ) entry( - index = 2, + index = 1, label = "C=C=C_End", - group = + group = """ -1 *1 C u0 +1 *1 C u0 """, kinetics = None, - shortDesc = "", - longDesc = -u""" +) +entry( + index = 2, + label = "C-C=C_End", + group = +""" +1 *2 C u0 """, + kinetics = None, ) entry( index = 3, label = "C=C=CdH2", - group = + group = """ -1 *1 Cd u0 {2,S} {3,S} -2 H u0 {1,S} -3 H u0 {1,S} +1 *1 Cd u0 {2,S} {3,S} +2 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, - shortDesc = "", - longDesc = -u""" - -""", ) entry( index = 4, label = "C=C=CdHC", - group = + group = """ -1 *1 Cd u0 {2,S} {3,S} -2 H u0 {1,S} -3 C u0 {1,S} +1 *1 Cd u0 {2,S} {3,S} +2 H u0 {1,S} +3 C u0 {1,S} """, kinetics = None, - shortDesc = "", - longDesc = -u""" - -""", ) entry( index = 5, label = "C=C=Cd(C)C", - group = + group = """ -1 *1 Cd u0 {2,S} {3,S} -2 C u0 {1,S} -3 C u0 {1,S} +1 *1 Cd u0 {2,S} {3,S} +2 C u0 {1,S} +3 C u0 {1,S} """, kinetics = None, - shortDesc = "", - longDesc = -u""" - -""", ) entry( index = 6, label = "C=C=CddC", - group = + group = """ -1 *1 Cdd u0 {2,D} -2 C u0 {1,D} +1 *1 Cdd u0 {2,D} +2 C u0 {1,D} """, kinetics = None, - shortDesc = "", - longDesc = -u""" - -""", ) entry( index = 7, - label = "C-C=C_End", - group = -""" -1 *2 C u0 -""", - kinetics = None, - shortDesc = "", - longDesc = -u""" - -""", -) - -entry( - index = 8, label = "C-C=CdH2", - group = + group = """ -1 *2 Cd u0 {2,S} {3,S} -2 H u0 {1,S} -3 H u0 {1,S} +1 *2 Cd u0 {2,S} {3,S} +2 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, - shortDesc = "", - longDesc = -u""" - -""", ) entry( - index = 9, + index = 8, label = "C-C=CdHC", - group = + group = """ -1 *2 Cd u0 {2,S} {3,S} -2 H u0 {1,S} -3 C u0 {1,S} +1 *2 Cd u0 {2,S} {3,S} +2 H u0 {1,S} +3 C u0 {1,S} """, kinetics = None, - shortDesc = "", - longDesc = -u""" - -""", ) entry( - index = 10, + index = 9, label = "C-C=Cd(C)C", - group = + group = """ -1 *2 Cd u0 {2,S} {3,S} -2 C u0 {1,S} -3 C u0 {1,S} +1 *2 Cd u0 {2,S} {3,S} +2 C u0 {1,S} +3 C u0 {1,S} """, kinetics = None, - shortDesc = "", - longDesc = -u""" - -""", ) entry( - index = 11, + index = 10, label = "C-C=CddC", - group = + group = """ -1 *2 Cdd u0 {2,D} -2 C u0 {1,D} +1 *2 Cdd u0 {2,D} +2 C u0 {1,D} """, kinetics = None, - shortDesc = "", - longDesc = -u""" - -""", ) tree( @@ -219,4 +168,5 @@ L2: C-C=Cd(C)C L2: C-C=CddC """ -) \ No newline at end of file +) + diff --git a/input/kinetics/families/Intra_5_membered_conjugated_C=C_C=C_addition/rules.py b/input/kinetics/families/Intra_5_membered_conjugated_C=C_C=C_addition/rules.py index c207cc6ea5..da83752e75 100644 --- a/input/kinetics/families/Intra_5_membered_conjugated_C=C_C=C_addition/rules.py +++ b/input/kinetics/families/Intra_5_membered_conjugated_C=C_C=C_addition/rules.py @@ -2,11 +2,10 @@ # encoding: utf-8 name = "Intra_5_membered_conjugated_C=C_C=C_addition/rules" -shortDesc = u"Concerted intramolecular addition of two alkene groups in a 5-membered conjugated backbone (C=C=C-C=C) to" \ - u"form a 5-membered conjugated cyclic singlet carbene" +shortDesc = u"Concerted intramolecular addition of two alkene groups in a 5-membered conjugated backbone (C=C=C-C=C) toform a 5-membered conjugated cyclic singlet carbene" longDesc = u""" From 2003 Miller and Klippenstein Propargyl recombination PES: Miller, J. A.; Klippenstein, S. J., The Recombination of Propargyl Radicals and Other Reactions on a C6H6 Potential. J. Phys. Chem. A 2003, 107, 7783-7799. -""" \ No newline at end of file +""" diff --git a/input/kinetics/families/Intra_5_membered_conjugated_C=C_C=C_addition/training/reactions.py b/input/kinetics/families/Intra_5_membered_conjugated_C=C_C=C_addition/training/reactions.py index 04c8a2047e..456d4d45cf 100644 --- a/input/kinetics/families/Intra_5_membered_conjugated_C=C_C=C_addition/training/reactions.py +++ b/input/kinetics/families/Intra_5_membered_conjugated_C=C_C=C_addition/training/reactions.py @@ -7,15 +7,17 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ - - - entry( - index = 1, + index = 0, label = "C6H6 <=> C6H6-2", - degeneracy = 1, - kinetics = Arrhenius(A=(1.16177e+12, 's^-1'), n=-0.0456701, Ea=(160.977, 'kJ/mol'), T0=(1, 'K')), - rank = 3, + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.16177e+12, 's^-1'), + n = -0.0456701, + Ea = (160.977, 'kJ/mol'), + T0 = (1, 'K'), + ), + rank = 5, shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""", longDesc = u""" From 0e6531c1edde77b58c3b9c0a6540cb17e7ebedee Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Thu, 14 Jun 2018 15:03:49 -0400 Subject: [PATCH 146/203] rank update Intra_Diels_alder_monocyclic --- .../Intra_Diels_alder_monocyclic/groups.py | 213 +++++++++--------- .../Intra_Diels_alder_monocyclic/rules.py | 4 +- .../training/reactions.py | 21 +- 3 files changed, 120 insertions(+), 118 deletions(-) diff --git a/input/kinetics/families/Intra_Diels_alder_monocyclic/groups.py b/input/kinetics/families/Intra_Diels_alder_monocyclic/groups.py index f7d5ae4f70..6979e92f3d 100644 --- a/input/kinetics/families/Intra_Diels_alder_monocyclic/groups.py +++ b/input/kinetics/families/Intra_Diels_alder_monocyclic/groups.py @@ -2,8 +2,7 @@ # encoding: utf-8 name = "Intra_Diels_alder_monocyclic/groups" -shortDesc = u"Intramolecular ring-closure by concerted addition of two alkene end groups in a 6-membered conjugated " \ - u"backbone (C=C-C=C-C=C) to an unsaturated cyclohexane product" +shortDesc = u"Intramolecular ring-closure by concerted addition of two alkene end groups in a 6-membered conjugated backbone (C=C-C=C-C=C) to an unsaturated cyclohexane product" longDesc = u""" """ @@ -12,6 +11,7 @@ reverse = "Intra_Retro_Diels_alder_monocyclic" +reversible = True recipe(actions=[ ['CHANGE_BOND', '*1', -1, '*2'], ['CHANGE_BOND', '*3', -1, '*4'], @@ -24,50 +24,50 @@ boundaryAtoms = ["*1", "*6"] entry( - index = 1, + index = 0, label = "1_3_5_unsaturated_hexane", - group="OR{linear_1_3_5_hexatriene, fulvene, linear_1_3_hexadien_5_yne}", + group = "OR{linear_1_3_5_hexatriene, fulvene, linear_1_3_hexadien_5_yne}", kinetics = None, ) entry( - index = 3, + index = 1, label = "linear_1_3_5_hexatriene", - group = + group = """ -1 *3 Cd u0 {2,S} {3,D} {10,S} -2 *2 Cd u0 {1,S} {4,D} {9,S} -3 *4 Cd u0 {1,D} {5,S} {11,S} -4 *1 C u0 {2,D} -5 *5 Cd u0 {3,S} {6,D} {12,S} -6 *6 C u0 {5,D} -9 R u0 {2,S} -10 R u0 {1,S} -11 R u0 {3,S} -12 R u0 {5,S} +1 *3 Cd u0 {2,S} {3,D} {8,S} +2 *2 Cd u0 {1,S} {4,D} {7,S} +3 *4 Cd u0 {1,D} {5,S} {9,S} +4 *1 C u0 {2,D} +5 *5 Cd u0 {3,S} {6,D} {10,S} +6 *6 C u0 {5,D} +7 R u0 {2,S} +8 R u0 {1,S} +9 R u0 {3,S} +10 R u0 {5,S} """, kinetics = None, ) entry( - index = 4, + index = 2, label = "fulvene", - group = + group = """ -1 *3 Cd u0 {2,S} {3,D} -2 *2 Cd u0 {1,S} {4,D} {6,S} -3 *4 Cd u0 {1,D} {5,S} -4 *1 C u0 {2,D} -5 *5 Cd u0 {3,S} {6,D} -6 *6 Cd u0 {5,D} {2,S} +1 *3 Cd u0 {2,S} {3,D} +2 *2 Cd u0 {1,S} {4,D} {6,S} +3 *4 Cd u0 {1,D} {5,S} +4 *1 C u0 {2,D} +5 *5 Cd u0 {3,S} {6,D} +6 *6 Cd u0 {2,S} {5,D} """, kinetics = None, ) entry( - index = 6, + index = 3, label = "linear_1_3_hexadien_5_yne", - group = + group = """ 1 *3 Cd u0 {2,S} {3,D} {8,S} 2 *2 Cd u0 {1,S} {4,D} {7,S} @@ -75,12 +75,12 @@ 4 *1 Cd u0 {2,D} {11,S} {12,S} 5 *5 Ct u0 {3,S} {6,T} 6 *6 Ct u0 p0 {5,T} {10,S} -7 R u0 {2,S} -8 R u0 {1,S} -9 R u0 {3,S} -10 R u0 {6,S} -11 R u0 {4,S} -12 R u0 {4,S} +7 R u0 {2,S} +8 R u0 {1,S} +9 R u0 {3,S} +10 R u0 {6,S} +11 R u0 {4,S} +12 R u0 {4,S} """, kinetics = None, ) @@ -95,61 +95,61 @@ ) forbidden( - label = "styrene_like_molecule_direction_1", - group = + label = "delocalized_radical_chain_1", + group = """ -1 *1 C u0 {2,[D,T]} -2 *2 C u0 {1,[D,T]} {3,S} -3 *3 C u0 {2,S} {4,[D,T]} {8,[S,D,T,B]} -4 *4 C u0 {3,[D,T]} {5,S} -5 *5 C u0 {4,S} {6,[D,T]} -6 *6 C u0 {5,[D,T]} {7,[S,D,T,B]} -7 C u0 {6,[S,D,T,B]} {8,[S,D,T,B]} -8 C u0 {3,[S,D,T,B]} {7,[S,D,T,B]} +1 *3 Cd u0 {2,S} {3,D} +2 *2 Cd u0 {1,S} {4,D} +3 *4 Cd u0 {1,D} {5,S} +4 *1 C u0 {2,D} {7,S} +5 *5 Cd u0 {3,S} {6,D} +6 *6 C u0 {5,D} +7 R!H u1 {4,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" -Forbid a molecule from undergoing this reaction if 4 of the necessary carbon atoms are on a ring, -and the other two are on a side chain (like styrene). Atom labels written starting from chaing end. +Prevent this family from reacting resonantly stabilized radicals, to prevent redundancy with Intra_R_Add_Endo +and Exocyclic """, ) forbidden( - label = "styrene_like_molecule_direction_2", - group = + label = "delocalized_radical_chain_2", + group = """ -1 *6 C u0 {2,[D,T]} -2 *5 C u0 {1,[D,T]} {3,S} -3 *4 C u0 {2,S} {4,[D,T]} {8,[S,D,T,B]} -4 *3 C u0 {3,[D,T]} {5,S} -5 *2 C u0 {4,S} {6,[D,T]} -6 *1 C u0 {5,[D,T]} {7,[S,D,T,B]} -7 C u0 {6,[S,D,T,B]} {8,[S,D,T,B]} -8 C u0 {3,[S,D,T,B]} {7,[S,D,T,B]} +1 *3 Cd u0 {2,S} {3,D} +2 *2 Cd u0 {1,S} {4,D} +3 *4 Cd u0 {1,D} {5,S} +4 *1 C u0 {2,D} +5 *5 Cd u0 {3,S} {6,D} +6 *6 C u0 {5,D} {7,S} +7 R!H u1 {6,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" -Forbid a molecule from undergoing this reaction if 4 of the necessary carbon atoms are on a ring, -and the other two are on a side chain (like styrene). Atom labels written starting from ring end. +Prevent this family from reacting resonantly stabilized radicals, to prevent redundancy with Intra_R_Add_Endo +and Exocyclic """, ) forbidden( - label = "delocalized_radical_chain_1", - group = + label = "delocalized_radical_chain_3", + group = """ -1 *3 Cd u0 {2,S} {3,D} -2 *2 Cd u0 {1,S} {4,D} -3 *4 Cd u0 {1,D} {5,S} -4 *1 C u0 {2,D} {7,S} -5 *5 Cd u0 {3,S} {6,D} -6 *6 C u0 {5,D} -7 R!H u1 {4,S} +1 *3 Cd u0 {2,S} {3,D} +2 *2 Cd u0 {1,S} {4,D} +3 *4 Cd u0 {1,D} {5,S} +4 *1 C u0 {2,D} {7,S} +5 *5 Cd u0 {3,S} {6,D} +6 *6 C u0 {5,D} +7 R!H u0 {4,S} {8,D} +8 R!H u0 {7,D} {9,S} +9 R!H u1 {8,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" Prevent this family from reacting resonantly stabilized radicals, to prevent redundancy with Intra_R_Add_Endo and Exocyclic @@ -157,19 +157,21 @@ ) forbidden( - label = "delocalized_radical_chain_2", - group = + label = "delocalized_radical_chain_4", + group = """ -1 *3 Cd u0 {2,S} {3,D} -2 *2 Cd u0 {1,S} {4,D} -3 *4 Cd u0 {1,D} {5,S} -4 *1 C u0 {2,D} -5 *5 Cd u0 {3,S} {6,D} -6 *6 C u0 {5,D} {7,S} -7 R!H u1 {6,S} +1 *3 Cd u0 {2,S} {3,D} +2 *2 Cd u0 {1,S} {4,D} +3 *4 Cd u0 {1,D} {5,S} +4 *1 C u0 {2,D} +5 *5 Cd u0 {3,S} {6,D} +6 *6 C u0 {5,D} {7,S} +7 R!H u0 {6,S} {8,D} +8 R!H u0 {7,D} {9,S} +9 R!H u1 {8,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" Prevent this family from reacting resonantly stabilized radicals, to prevent redundancy with Intra_R_Add_Endo and Exocyclic @@ -177,45 +179,44 @@ ) forbidden( - label = "delocalized_radical_chain_3", - group = + label = "styrene_like_molecule_direction_1", + group = """ -1 *3 Cd u0 {2,S} {3,D} -2 *2 Cd u0 {1,S} {4,D} -3 *4 Cd u0 {1,D} {5,S} -4 *1 C u0 {2,D} {7,S} -5 *5 Cd u0 {3,S} {6,D} -6 *6 C u0 {5,D} -7 R!H u0 {4,S} {8,D} -8 R!H u0 {9,S} {7,D} -9 R!H u1 {8,S} +1 *1 C u0 {2,[D,T]} +2 *2 C u0 {1,[D,T]} {3,S} +3 *3 C u0 {2,S} {4,[D,T]} {8,[S,D,T,B]} +4 *4 C u0 {3,[D,T]} {5,S} +5 *5 C u0 {4,S} {6,[D,T]} +6 *6 C u0 {5,[D,T]} {7,[S,D,T,B]} +7 C u0 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 C u0 {3,[S,D,T,B]} {7,[S,D,T,B]} """, shortDesc = u"""""", - longDesc = + longDesc = u""" -Prevent this family from reacting resonantly stabilized radicals, to prevent redundancy with Intra_R_Add_Endo -and Exocyclic +Forbid a molecule from undergoing this reaction if 4 of the necessary carbon atoms are on a ring, +and the other two are on a side chain (like styrene). Atom labels written starting from chaing end. """, ) forbidden( - label = "delocalized_radical_chain_4", - group = + label = "styrene_like_molecule_direction_2", + group = """ -1 *3 Cd u0 {2,S} {3,D} -2 *2 Cd u0 {1,S} {4,D} -3 *4 Cd u0 {1,D} {5,S} -4 *1 C u0 {2,D} -5 *5 Cd u0 {3,S} {6,D} -6 *6 C u0 {5,D} {7,S} -7 R!H u0 {6,S} {8,D} -8 R!H u0 {9,S} {7,D} -9 R!H u1 {8,S} +1 *6 C u0 {2,[D,T]} +2 *5 C u0 {1,[D,T]} {3,S} +3 *4 C u0 {2,S} {4,[D,T]} {8,[S,D,T,B]} +4 *3 C u0 {3,[D,T]} {5,S} +5 *2 C u0 {4,S} {6,[D,T]} +6 *1 C u0 {5,[D,T]} {7,[S,D,T,B]} +7 C u0 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 C u0 {3,[S,D,T,B]} {7,[S,D,T,B]} """, shortDesc = u"""""", - longDesc = + longDesc = u""" -Prevent this family from reacting resonantly stabilized radicals, to prevent redundancy with Intra_R_Add_Endo -and Exocyclic +Forbid a molecule from undergoing this reaction if 4 of the necessary carbon atoms are on a ring, +and the other two are on a side chain (like styrene). Atom labels written starting from ring end. """, ) + diff --git a/input/kinetics/families/Intra_Diels_alder_monocyclic/rules.py b/input/kinetics/families/Intra_Diels_alder_monocyclic/rules.py index 63c446dd7e..b47f5a11a0 100644 --- a/input/kinetics/families/Intra_Diels_alder_monocyclic/rules.py +++ b/input/kinetics/families/Intra_Diels_alder_monocyclic/rules.py @@ -2,9 +2,7 @@ # encoding: utf-8 name = "Intra_Diels_alder_monocyclic/rules" -shortDesc = u"Intramolecular ring-closure by concerted addition of two alkene end groups in a 6-membered conjugated " \ - u"backbone (C=C-C=C-C=C) to an unsaturated cyclohexane product" +shortDesc = u"Intramolecular ring-closure by concerted addition of two alkene end groups in a 6-membered conjugated backbone (C=C-C=C-C=C) to an unsaturated cyclohexane product" longDesc = u""" """ - diff --git a/input/kinetics/families/Intra_Diels_alder_monocyclic/training/reactions.py b/input/kinetics/families/Intra_Diels_alder_monocyclic/training/reactions.py index 5247a57236..50c7b40f59 100644 --- a/input/kinetics/families/Intra_Diels_alder_monocyclic/training/reactions.py +++ b/input/kinetics/families/Intra_Diels_alder_monocyclic/training/reactions.py @@ -7,14 +7,17 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ - - entry( - index = 1, + index = 0, label = "C6H6 <=> C6H6-2", - degeneracy = 1, - kinetics = Arrhenius(A=(3.18043e+12, 's^-1'), n=-0.303917, Ea=(156.176, 'kJ/mol'), T0=(1, 'K')), - rank = 3, + degeneracy = 1.0, + kinetics = Arrhenius( + A = (3.18043e+12, 's^-1'), + n = -0.303917, + Ea = (156.176, 'kJ/mol'), + T0 = (1, 'K'), + ), + rank = 5, shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""", longDesc = u""" @@ -23,11 +26,11 @@ ) entry( - index = 2, + index = 1, label = "C6H6-3 <=> C6H6-4", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(1.012e+13, 's^-1'), n=0.1, Ea=(41.203, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""", longDesc = u""" From ad5d735ec33cb5995019ab80e0c9a95338166adc Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Thu, 14 Jun 2018 15:04:11 -0400 Subject: [PATCH 147/203] rank update Intra_Disproportionation --- .../Intra_Disproportionation/groups.py | 84 ++++++++++--------- .../Intra_Disproportionation/rules.py | 61 ++++++++------ .../training/dictionary.txt | 44 +++++----- .../training/reactions.py | 10 +-- 4 files changed, 105 insertions(+), 94 deletions(-) diff --git a/input/kinetics/families/Intra_Disproportionation/groups.py b/input/kinetics/families/Intra_Disproportionation/groups.py index 25924bbce7..ef96c7407c 100644 --- a/input/kinetics/families/Intra_Disproportionation/groups.py +++ b/input/kinetics/families/Intra_Disproportionation/groups.py @@ -11,6 +11,7 @@ reverse = "BiradFromMultipleBond" +reversible = True recipe(actions=[ ['FORM_BOND', '*1', 1, '*4'], ['BREAK_BOND', '*2', 1, '*4'], @@ -22,25 +23,25 @@ boundaryAtoms = ["*1", "*3"] entry( - index = 1, + index = 0, label = "Rn", group = "OR{R2radExo, R3, R4, R5, R6, R7}", kinetics = None, ) entry( - index = 2, + index = 1, label = "Y_rad", group = """ 1 *1 R!H u1 """, kinetics = None, - shortDesc = "The abstracting radical", + shortDesc = u"""The abstracting radical""", ) entry( - index = 3, + index = 2, label = "XH_Rrad", group = """ @@ -49,7 +50,20 @@ 3 *4 H u0 {2,S} """, kinetics = None, - shortDesc = "The site with a free hydrogen on an atom adjacent to a radical" + shortDesc = u"""The site with a free hydrogen on an atom adjacent to a radical""", +) + +entry( + index = 3, + label = "R2radExo", + group = +""" +1 *1 R!H u1 {2,[S,D,B]} +2 *2 R!H u0 {1,[S,D,B]} {3,S} {4,S} +3 *3 R!H u1 {2,S} +4 *4 H u0 {2,S} +""", + kinetics = None, ) entry( @@ -57,7 +71,8 @@ label = "R3", group = "OR{R3radExo}", kinetics = None, - longDesc = """ + longDesc = +u""" Aaron Vandeputte notes: It is assumed that the other radical site (#3) is not a member of the TS ring; we may eventually want to consider the possibility for the radical site being in the TS ring, which in certain cases, may give rise to multiple transition states for the same reaction; @@ -65,11 +80,11 @@ UPDATE: 2,5-pentdiyl radical to 1-pentene can only occur when radical site is included in ring, so maybe this is more important than I thought UPDATE2: I will consider possibility of Endo case, except for R3radEndo in which case the 2 rads are adjacent to each other, but I will assume the rate rules are the same as for the probably more typical exo case (2nd radical site not a part of ring) - """, +""", ) entry( - index = 6, + index = 5, label = "R3radExo", group = """ @@ -83,14 +98,14 @@ ) entry( - index = 7, + index = 6, label = "R4", group = "OR{R4radEndo, R4radExo}", kinetics = None, ) entry( - index = 8, + index = 7, label = "R4radEndo", group = """ @@ -104,7 +119,7 @@ ) entry( - index = 9, + index = 8, label = "R4radExo", group = """ @@ -119,14 +134,14 @@ ) entry( - index = 10, + index = 9, label = "R5", group = "OR{R5radEndo, R5radExo}", kinetics = None, ) entry( - index = 11, + index = 10, label = "R5radEndo", group = """ @@ -141,7 +156,7 @@ ) entry( - index = 12, + index = 11, label = "R5radExo", group = """ @@ -157,14 +172,14 @@ ) entry( - index = 13, + index = 12, label = "R6", group = "OR{R6radEndo, R6radExo}", kinetics = None, ) entry( - index = 14, + index = 13, label = "R6radEndo", group = """ @@ -180,7 +195,7 @@ ) entry( - index = 15, + index = 14, label = "R6radExo", group = """ @@ -197,14 +212,14 @@ ) entry( - index = 16, + index = 15, label = "R7", group = "OR{R7radEndo, R7radExo}", kinetics = None, ) entry( - index = 17, + index = 16, label = "R7radEndo", group = """ @@ -221,7 +236,7 @@ ) entry( - index = 18, + index = 17, label = "R7radExo", group = """ @@ -239,18 +254,18 @@ ) entry( - index = 19, + index = 18, label = "Y_rad_NDe", group = """ -1 *1 R!H u1 {2,S} +1 *1 R!H u1 {2,S} 2 [Cs,O2s,S2s] u0 {1,S} """, kinetics = None, ) entry( - index = 20, + index = 19, label = "Y_rad_De", group = """ @@ -261,20 +276,20 @@ ) entry( - index = 21, + index = 20, label = "XH_Rrad_NDe", group = """ -1 *3 R!H u1 {2,S} {4,S} -2 *2 R!H u0 {1,S} {3,S} -3 *4 H u0 {2,S} +1 *3 R!H u1 {2,S} {4,S} +2 *2 R!H u0 {1,S} {3,S} +3 *4 H u0 {2,S} 4 [Cs,O2s,S2s] u0 {1,S} """, kinetics = None, ) entry( - index = 22, + index = 21, label = "XH_Rrad_De", group = """ @@ -286,19 +301,6 @@ kinetics = None, ) -entry( - index = 24, - label = "R2radExo", - group = -""" -1 *1 R!H u1 {2,[S,D,B]} -2 *2 R!H u0 {1,[S,D,B]} {3,S} {4,S} -3 *3 R!H u1 {2,S} -4 *4 H u0 {2,S} -""", - kinetics = None, -) - tree( """ L1: Rn diff --git a/input/kinetics/families/Intra_Disproportionation/rules.py b/input/kinetics/families/Intra_Disproportionation/rules.py index cc9f389c47..7a35d3e898 100644 --- a/input/kinetics/families/Intra_Disproportionation/rules.py +++ b/input/kinetics/families/Intra_Disproportionation/rules.py @@ -17,7 +17,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Herbinet et al.(2006) reference Ea and Warth et al.(1998) prefactor with deltan_int=-1, increase barrier and decreased A""", ) @@ -32,7 +32,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Herbinet et al.(2006) reference Ea and Warth et al.(1998) prefactor with deltan_int=-1""", ) @@ -47,7 +47,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Herbinet et al.(2006) reference Ea and Warth et al.(1998) prefactor with deltan_int=-1""", ) @@ -62,7 +62,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Herbinet et al.(2006) reference Ea and Warth et al.(1998) prefactor with deltan_int=-1""", ) @@ -77,7 +77,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Herbinet et al.(2006) reference Ea and Warth et al.(1998) prefactor with deltan_int=-1""", ) @@ -92,9 +92,10 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""A.G. Vandeputte estimate""", - longDesc = """ + longDesc = +u""" Estimates for intra disproportionation involving resonance stabilized rads, I just added some DGAV*s for H abstractions Y_rad_De increases barrier with 12.5 kcal/mol, no effect on A XH_Rrad_De decreases barrier with 6.25 kcal/mol, decreases A by factor 3 @@ -113,9 +114,10 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""A.G. Vandeputte estimate""", - longDesc = """ + longDesc = +u""" Estimates for intra disproportionation involving resonance stabilized rads, I just added some DGAV*s for H abstractions Y_rad_De increases barrier with 12.5 kcal/mol, no effect on A XH_Rrad_De decreases barrier with 6.25 kcal/mol, decreases A by factor 3 @@ -134,9 +136,10 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""A.G. Vandeputte estimate""", - longDesc = """ + longDesc = +u""" Estimates for intra disproportionation involving resonance stabilized rads, I just added some DGAV*s for H abstractions Y_rad_De increases barrier with 12.5 kcal/mol, no effect on A XH_Rrad_De decreases barrier with 6.25 kcal/mol, decreases A by factor 3 @@ -155,9 +158,10 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""A.G. Vandeputte estimate""", - longDesc = """ + longDesc = +u""" Estimates for intra disproportionation involving resonance stabilized rads, I just added some DGAV*s for H abstractions Y_rad_De increases barrier with 12.5 kcal/mol, no effect on A XH_Rrad_De decreases barrier with 6.25 kcal/mol, decreases A by factor 3 @@ -176,9 +180,10 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""A.G. Vandeputte estimate""", - longDesc = """ + longDesc = +u""" Estimates for intra disproportionation involving resonance stabilized rads, I just added some DGAV*s for H abstractions Y_rad_De increases barrier with 12.5 kcal/mol, no effect on A XH_Rrad_De decreases barrier with 6.25 kcal/mol, decreases A by factor 3 @@ -197,9 +202,10 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""A.G. Vandeputte estimate""", - longDesc = """ + longDesc = +u""" Estimates for intra disproportionation involving resonance stabilized rads, I just added some DGAV*s for H abstractions Y_rad_De increases barrier with 12.5 kcal/mol, no effect on A XH_Rrad_De decreases barrier with 6.25 kcal/mol, decreases A by factor 3 @@ -218,9 +224,10 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""A.G. Vandeputte estimate""", - longDesc = """ + longDesc = +u""" Estimates for intra disproportionation involving resonance stabilized rads, I just added some DGAV*s for H abstractions Y_rad_De increases barrier with 12.5 kcal/mol, no effect on A XH_Rrad_De decreases barrier with 6.25 kcal/mol, decreases A by factor 3 @@ -239,9 +246,10 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""A.G. Vandeputte estimate""", - longDesc = """ + longDesc = +u""" Estimates for intra disproportionation involving resonance stabilized rads, I just added some DGAV*s for H abstractions Y_rad_De increases barrier with 12.5 kcal/mol, no effect on A XH_Rrad_De decreases barrier with 6.25 kcal/mol, decreases A by factor 3 @@ -260,9 +268,10 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""A.G. Vandeputte estimate""", - longDesc = """ + longDesc = +u""" Estimates for intra disproportionation involving resonance stabilized rads, I just added some DGAV*s for H abstractions Y_rad_De increases barrier with 12.5 kcal/mol, no effect on A XH_Rrad_De decreases barrier with 6.25 kcal/mol, decreases A by factor 3 @@ -281,12 +290,14 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""A.G. Vandeputte estimate""", - longDesc = """ + longDesc = +u""" Estimates for intra disproportionation involving resonance stabilized rads, I just added some DGAV*s for H abstractions Y_rad_De increases barrier with 12.5 kcal/mol, no effect on A XH_Rrad_De decreases barrier with 6.25 kcal/mol, decreases A by factor 3 Resonanance corrections, 1 kcal/mol for C <-> Cd, 2 kcal/mol for Cd <-> Cd """, ) + diff --git a/input/kinetics/families/Intra_Disproportionation/training/dictionary.txt b/input/kinetics/families/Intra_Disproportionation/training/dictionary.txt index 621c1411ab..c1f737f498 100644 --- a/input/kinetics/families/Intra_Disproportionation/training/dictionary.txt +++ b/input/kinetics/families/Intra_Disproportionation/training/dictionary.txt @@ -1,3 +1,25 @@ +C10H10-4 +1 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {11,S} {14,S} +3 *3 C u0 p0 c0 {1,S} {5,D} {6,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {10,D} +5 *2 C u0 p0 c0 {3,D} {4,S} {7,S} +6 C u0 p0 c0 {3,S} {9,D} {16,S} +7 C u0 p0 c0 {5,S} {8,D} {15,S} +8 C u0 p0 c0 {7,D} {9,S} {18,S} +9 C u0 p0 c0 {6,D} {8,S} {17,S} +10 C u0 p0 c0 {4,D} {19,S} {20,S} +11 *4 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {10,S} + C10H10 multiplicity 3 1 *2 C u0 p0 c0 {3,S} {5,S} {6,S} {11,S} @@ -66,25 +88,3 @@ multiplicity 3 19 H u0 p0 c0 {10,S} 20 H u0 p0 c0 {10,S} -C10H10-4 -1 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} -2 *1 C u0 p0 c0 {1,S} {4,S} {11,S} {14,S} -3 *3 C u0 p0 c0 {1,S} {5,D} {6,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {10,D} -5 *2 C u0 p0 c0 {3,D} {4,S} {7,S} -6 C u0 p0 c0 {3,S} {9,D} {16,S} -7 C u0 p0 c0 {5,S} {8,D} {15,S} -8 C u0 p0 c0 {7,D} {9,S} {18,S} -9 C u0 p0 c0 {6,D} {8,S} {17,S} -10 C u0 p0 c0 {4,D} {19,S} {20,S} -11 *4 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {10,S} -20 H u0 p0 c0 {10,S} - diff --git a/input/kinetics/families/Intra_Disproportionation/training/reactions.py b/input/kinetics/families/Intra_Disproportionation/training/reactions.py index 879c1e461c..cb9d1feecd 100644 --- a/input/kinetics/families/Intra_Disproportionation/training/reactions.py +++ b/input/kinetics/families/Intra_Disproportionation/training/reactions.py @@ -7,14 +7,12 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ - - entry( - index = 1, + index = 0, label = "C10H10 <=> C10H10-2", degeneracy = 1.0, kinetics = Arrhenius(A=(1.949e+11, 's^-1'), n=0.486, Ea=(5.464, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2012_Matsugi_C3H3_C7H7_highP""", longDesc = u""" @@ -23,11 +21,11 @@ ) entry( - index = 2, + index = 1, label = "C10H10-3 <=> C10H10-4", degeneracy = 1.0, kinetics = Arrhenius(A=(7.437e+08, 's^-1'), n=1.045, Ea=(15.153, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2012_Matsugi_C3H3_C7H7_highP""", longDesc = u""" From fe65f3875a5344242ec76dbe12ed6cb30d77b7c6 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Thu, 14 Jun 2018 15:04:32 -0400 Subject: [PATCH 148/203] rank update Intra_ene_reaction --- .../families/Intra_ene_reaction/groups.py | 526 +++++------ .../families/Intra_ene_reaction/rules.py | 7 +- .../training/dictionary.txt | 822 +++++++++--------- .../Intra_ene_reaction/training/reactions.py | 198 ++--- 4 files changed, 752 insertions(+), 801 deletions(-) diff --git a/input/kinetics/families/Intra_ene_reaction/groups.py b/input/kinetics/families/Intra_ene_reaction/groups.py index 8572b95f36..199e64b28f 100644 --- a/input/kinetics/families/Intra_ene_reaction/groups.py +++ b/input/kinetics/families/Intra_ene_reaction/groups.py @@ -9,6 +9,7 @@ template(reactants=["1_3_unsaturated_pentane_backbone"], products=["1_3_unsaturated_pentane_backbone"], ownReverse=True) +reversible = True recipe(actions=[ ['BREAK_BOND', '*1', 1, '*6'], ['FORM_BOND', '*2', 1, '*6'], @@ -21,354 +22,309 @@ boundaryAtoms = ["*1", "*2"] entry( - index = 1, + index = 0, label = "1_3_unsaturated_pentane_backbone", - group= - """ - 1 *1 C u0 {5,[S,D]} {6,S} - 2 *2 C u0 {3,[D,T]} - 3 *3 C u0 {2,[D,T]} {4,[S,D]} - 4 *4 C u0 {3,[S,D]} {5,[D,T]} - 5 *5 C u0 {1,[S,D]} {4,[D,T]} - 6 *6 H u0 {1,S} - """, + group = +""" +1 *1 C u0 {5,[S,D]} {6,S} +2 *2 C u0 {3,[D,T]} +3 *3 C u0 {2,[D,T]} {4,[S,D]} +4 *4 C u0 {3,[S,D]} {5,[D,T]} +5 *5 C u0 {1,[S,D]} {4,[D,T]} +6 *6 H u0 {1,S} +""", kinetics = None, ) entry( - index = 2, + index = 1, label = "CH_end", - group = + group = """ 1 *1 C u0 {2,S} 2 *6 H u0 {1,S} """, kinetics = None, - shortDesc = "", - longDesc = -u""" - -""", ) entry( - index = 3, + index = 2, label = "unsaturated_end", - group = + group = """ 1 *2 C u0 """, kinetics = None, - shortDesc = "", - longDesc = -u""" - -""", ) entry( - index = 4, + index = 3, label = "cyclopentadiene", - group = + group = """ -1 *1 C u0 {2,S} {5,S} {6,S} -2 *2 C u0 {1,S} {3,D} +1 *1 C u0 {2,S} {5,S} {6,S} +2 *2 C u0 {1,S} {3,D} 3 *3 Cd u0 {2,D} {4,S} 4 *4 Cd u0 {3,S} {5,D} 5 *5 Cd u0 {1,S} {4,D} -6 *6 H u0 {1,S} +6 *6 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 4, + label = "indene", + group = +""" +1 *1 C u0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u0 {1,S} {3,D} +3 *3 Cd u0 {2,D} {4,S} +4 *4 Cd u0 {3,S} {5,D} +5 *5 Cd u0 {1,S} {4,D} {10,S} +6 *6 H u0 {1,S} +7 Cd u0 {1,S} {8,D} +8 Cd u0 {7,D} {9,S} +9 Cd u0 {8,S} {10,D} +10 Cd u0 {5,S} {9,D} """, kinetics = None, ) entry( index = 5, - label = "1_3_4_pentatriene", - group = -""" -1 *1 C u0 {5,D} {6,S} -2 *2 C u0 {3,D} -3 *3 Cd u0 {2,D} {4,S} {7,S} -4 *4 Cd u0 {3,S} {5,D} {8,S} -5 *5 Cdd u0 {1,D} {4,D} -6 *6 H u0 {1,S} -7 R u0 {3,S} -8 R u0 {4,S} + label = "cyclopentadiene_cyc6", + group = +""" +1 *1 C u0 {2,S} {5,S} {6,S} +2 *2 C u0 {1,S} {3,D} +3 *3 Cd u0 {2,D} {4,S} {7,S} +4 *4 Cd u0 {3,S} {5,D} {10,S} +5 *5 Cd u0 {1,S} {4,D} +6 *6 H u0 {1,S} +7 Cd u0 {3,S} {8,D} +8 Cd u0 {7,D} {9,S} +9 Cd u0 {8,S} {10,D} +10 Cd u0 {4,S} {9,D} """, kinetics = None, ) entry( index = 6, - label = "1_3_pentadiene", - group = + label = "1_3_4_pentatriene", + group = """ -1 *1 C u0 {5,S} {6,S} -2 *2 C u0 {3,D} -3 *3 Cd u0 {2,D} {4,S} {7,S} -4 *4 Cd u0 {3,S} {5,D} {8,S} -5 *5 Cd u0 {1,S} {4,D} {9,S} -6 *6 H u0 {1,S} -7 R u0 {3,S} -8 R u0 {4,S} -9 R u0 {5,S} +1 *1 C u0 {5,D} {6,S} +2 *2 C u0 {3,D} +3 *3 Cd u0 {2,D} {4,S} {7,S} +4 *4 Cd u0 {3,S} {5,D} {8,S} +5 *5 Cdd u0 {1,D} {4,D} +6 *6 H u0 {1,S} +7 R u0 {3,S} +8 R u0 {4,S} """, kinetics = None, ) entry( index = 7, - label = "1_pentyn_3_ene", - group = + label = "1_3_pentadiene", + group = """ -1 *1 C u0 {5,S} {6,S} -2 *2 C u0 {3,T} -3 *3 Ct u0 {2,T} {4,S} +1 *1 C u0 {5,S} {6,S} +2 *2 C u0 {3,D} +3 *3 Cd u0 {2,D} {4,S} {7,S} 4 *4 Cd u0 {3,S} {5,D} {8,S} 5 *5 Cd u0 {1,S} {4,D} {9,S} -6 *6 H u0 {1,S} -8 R u0 {4,S} -9 R u0 {5,S} +6 *6 H u0 {1,S} +7 R u0 {3,S} +8 R u0 {4,S} +9 R u0 {5,S} """, kinetics = None, ) entry( index = 8, - label = "CdH2_1", - group = + label = "1_pentyn_3_ene", + group = """ -1 *1 Cd u0 {2,S} {3,S} -2 *6 H u0 {1,S} -3 H u0 {1,S} +1 *1 C u0 {5,S} {6,S} +2 *2 C u0 {3,T} +3 *3 Ct u0 {2,T} {4,S} +4 *4 Cd u0 {3,S} {5,D} {7,S} +5 *5 Cd u0 {1,S} {4,D} {8,S} +6 *6 H u0 {1,S} +7 R u0 {4,S} +8 R u0 {5,S} """, kinetics = None, - shortDesc = "", - longDesc = -u""" - -""", ) entry( index = 9, - label = "CdHC_1", - group = + label = "CdH2_1", + group = """ 1 *1 Cd u0 {2,S} {3,S} -2 *6 H u0 {1,S} -3 C u0 {1,S} +2 *6 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, - shortDesc = "", - longDesc = -u""" - -""", ) entry( index = 10, - label = "CH3_1", - group = + label = "CdHC_1", + group = """ -1 *1 Cs u0 {2,S} {3,S} {4,S} -2 *6 H u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +1 *1 Cd u0 {2,S} {3,S} +2 *6 H u0 {1,S} +3 C u0 {1,S} """, kinetics = None, - shortDesc = "", - longDesc = -u""" - -""", ) entry( index = 11, - label = "CH2(C)_1", - group = + label = "CH3_1", + group = """ 1 *1 Cs u0 {2,S} {3,S} {4,S} -2 *6 H u0 {1,S} -3 H u0 {1,S} -4 C u0 {1,S} +2 *6 H u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, - shortDesc = "", - longDesc = -u""" - -""", ) entry( index = 12, - label = "CH(C)C_1", - group = + label = "CH2(C)_1", + group = """ 1 *1 Cs u0 {2,S} {3,S} {4,S} -2 *6 H u0 {1,S} -3 C u0 {1,S} -4 C u0 {1,S} +2 *6 H u0 {1,S} +3 H u0 {1,S} +4 C u0 {1,S} """, kinetics = None, - shortDesc = "", - longDesc = -u""" - -""", ) entry( index = 13, - label = "CH=C_1", - group = + label = "CH(C)C_1", + group = """ -1 *1 Cd u0 {2,S} {3,D} -2 *6 H u0 {1,S} -3 C u0 {1,D} +1 *1 Cs u0 {2,S} {3,S} {4,S} +2 *6 H u0 {1,S} +3 C u0 {1,S} +4 C u0 {1,S} """, kinetics = None, - shortDesc = "", - longDesc = -u""" - -""", ) entry( index = 14, - label = "CdH2_2", - group = + label = "CH(CJ)_1", + group = """ -1 *2 Cd u0 {2,S} {3,S} -2 H u0 {1,S} -3 H u0 {1,S} +1 *1 Cs u0 {2,S} {3,S} +2 *6 H u0 {1,S} +3 C u1 {1,S} """, kinetics = None, ) entry( index = 15, - label = "CdHC_2", - group = + label = "CH=C_1", + group = """ -1 *2 Cd u0 {2,S} {3,S} -2 H u0 {1,S} -3 C u0 {1,S} +1 *1 Cd u0 {2,S} {3,D} +2 *6 H u0 {1,S} +3 C u0 {1,D} """, kinetics = None, ) entry( index = 16, - label = "Cd(C)C_2", - group = + label = "CdH2_2", + group = """ -1 *2 Cd u0 {2,S} {3,S} -2 C u0 {1,S} -3 C u0 {1,S} +1 *2 Cd u0 {2,S} {3,S} +2 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( index = 17, - label = "CddC_2", - group = + label = "CdHC_2", + group = """ -1 *2 Cdd u0 {2,D} -2 C u0 {1,D} +1 *2 Cd u0 {2,S} {3,S} +2 H u0 {1,S} +3 C u0 {1,S} """, kinetics = None, ) entry( index = 18, - label = "CtH_2", - group = + label = "Cd(C)C_2", + group = """ -1 *2 Ct u0 {2,S} -2 H u0 {1,S} +1 *2 Cd u0 {2,S} {3,S} +2 C u0 {1,S} +3 C u0 {1,S} """, kinetics = None, ) entry( index = 19, - label = "CtC_2", - group = + label = "CdCJ_2", + group = """ -1 *2 Ct u0 {2,S} -2 C u0 {1,S} +1 *2 Cd u0 {2,S} +2 C u1 {1,S} """, kinetics = None, ) entry( index = 20, - label = "CdCJ_2", - group = + label = "CddC_2", + group = """ -1 *2 Cd u0 {2,S} -2 C u1 {1,S} +1 *2 Cdd u0 {2,D} +2 C u0 {1,D} """, kinetics = None, ) entry( index = 21, - label = "CH(CJ)_1", - group = + label = "CtH_2", + group = """ -1 *1 Cs u0 {2,S} {3,S} -2 *6 H u0 {1,S} -3 C u1 {1,S} +1 *2 Ct u0 {2,S} +2 H u0 {1,S} """, kinetics = None, - shortDesc = "", - longDesc = -u""" - -""", ) entry( index = 22, - label = "indene", - group = -""" -1 *1 C u0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u0 {1,S} {3,D} -3 *3 Cd u0 {2,D} {4,S} -4 *4 Cd u0 {3,S} {5,D} -5 *5 Cd u0 {1,S} {4,D} {10,S} -6 *6 H u0 {1,S} -7 Cd u0 {1,S} {8,D} -8 Cd u0 {7,D} {9,S} -9 Cd u0 {8,S} {10,D} -10 Cd u0 {9,D} {5,S} -""", - kinetics = None, -) - -entry( - index = 23, - label = "cyclopentadiene_cyc6", - group = + label = "CtC_2", + group = """ -1 *1 C u0 {2,S} {5,S} {6,S} -2 *2 C u0 {1,S} {3,D} -3 *3 Cd u0 {2,D} {4,S} {7,S} -4 *4 Cd u0 {3,S} {5,D} {10,S} -5 *5 Cd u0 {1,S} {4,D} -6 *6 H u0 {1,S} -7 Cd u0 {3,S} {8,D} -8 Cd u0 {7,D} {9,S} -9 Cd u0 {8,S} {10,D} -10 Cd u0 {9,D} {4,S} +1 *2 Ct u0 {2,S} +2 C u0 {1,S} """, kinetics = None, ) @@ -402,57 +358,59 @@ ) forbidden( - label = "fulvene_H_shift_ring_edge_to_tail", - group = -""" -1 *2 C u0 {2,D} -2 *3 C u0 {1,D} {3,S} {4,S} -3 C ux {2,S} {5,S} -4 *4 C u0 {2,S} {6,D} -5 *1 C u0 {3,S} {6,S} {7,S} -6 *5 C u0 {4,D} {5,S} -7 *6 H u0 {5,S} + label = "H_shift_to_double_resonant_radical_CPD", + group = +""" +1 *1 C u0 {2,S} {5,[S,D]} {6,S} +2 *2 C u0 {1,S} {3,[D,T]} +3 *3 C u0 {2,[D,T]} {4,[S,D]} +4 *4 C u0 {3,[S,D]} {5,[D,T]} +5 *5 C u0 {1,[S,D]} {4,[D,T]} {7,S} +6 *6 H u0 {1,S} +7 R!H u1 {5,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" -Prevents an H on the far edge of a fulvene-like ring molecule from shifting to the tail +Forbid an H from shifting to a doubly resonant radical site on a CPD ring, +in order to avoid redundancy with Intra_H_migration family, the radical atom can be anything element """, ) forbidden( - label = "fulvene_H_shift_tail_to_ring_edge", - group = -""" -1 *1 C u0 {2,S} {7,S} -2 *5 C u0 {1,S} {3,S} {4,D} -3 C ux {2,S} {5,S} -4 *4 C u0 {2,D} {6,S} -5 *2 C u0 {3,S} {6,D} -6 *3 C u0 {4,S} {5,D} -7 *6 H u0 {1,S} + label = "H_shift_to_double_resonant_radical_linear", + group = +""" +1 *1 C u0 {5,[S,D]} {6,S} +2 *2 C u0 {3,[D,T]} +3 *3 C u0 {2,[D,T]} {4,[S,D]} +4 *4 C u0 {3,[S,D]} {5,[D,T]} +5 *5 C u0 {1,[S,D]} {4,[D,T]} {7,S} +6 *6 H u0 {1,S} +7 R!H u1 {5,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" -Prevents an H on the tail of a fulvene-like molecule from shifting to the far edge of the ring +Forbid an H from shifting to a doubly resonant radical site on a linear 1,3-unsaturated hexane chain, +in order to avoid redundancy with Intra_H_migration family, the radical atom can be anything element """, ) forbidden( label = "H_shift_to_single_resonant_radical_CPD", - group = -""" -1 *1 C u0 {5,[S,D]} {6,S} {2,S} -2 *2 C u0 {3,[D,T]} {1,S} -3 *3 C u0 {2,[D,T]} {4,[S,D]} {7,S} -4 *4 C u0 {3,[S,D]} {5,[D,T]} -5 *5 C u0 {1,[S,D]} {4,[D,T]} -6 *6 H u0 {1,S} + group = +""" +1 *1 C u0 {2,S} {5,[S,D]} {6,S} +2 *2 C u0 {1,S} {3,[D,T]} +3 *3 C u0 {2,[D,T]} {4,[S,D]} {7,S} +4 *4 C u0 {3,[S,D]} {5,[D,T]} +5 *5 C u0 {1,[S,D]} {4,[D,T]} +6 *6 H u0 {1,S} 7 R!H u1 {3,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" Forbid an H from shifting to a resonant radical site on a CPD ring, in order to avoid redundancy with Intra_H_migration family, the radical atom can be anything element @@ -460,102 +418,100 @@ ) forbidden( - label = "H_shift_to_double_resonant_radical_CPD", - group = -""" -1 *1 C u0 {5,[S,D]} {6,S} {2,S} -2 *2 C u0 {3,[D,T]} {1,S} -3 *3 C u0 {2,[D,T]} {4,[S,D]} -4 *4 C u0 {3,[S,D]} {5,[D,T]} -5 *5 C u0 {1,[S,D]} {4,[D,T]} {7,S} -6 *6 H u0 {1,S} -7 R!H u1 {5,S} + label = "H_shift_to_single_resonant_radical_linear", + group = +""" +1 *1 C u0 {5,[S,D]} {6,S} +2 *2 C u0 {3,[D,T]} +3 *3 C u0 {2,[D,T]} {4,[S,D]} {7,S} +4 *4 C u0 {3,[S,D]} {5,[D,T]} +5 *5 C u0 {1,[S,D]} {4,[D,T]} +6 *6 H u0 {1,S} +7 R!H u1 {3,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" -Forbid an H from shifting to a doubly resonant radical site on a CPD ring, +Forbid an H from shifting to a resonant radical site on a linear 1,3-unsaturated hexane chain, in order to avoid redundancy with Intra_H_migration family, the radical atom can be anything element """, ) - forbidden( - label = "H_shift_to_single_resonant_radical_linear", - group = + label = "benzylic_to_para_shift", + group = """ -1 *1 C u0 {5,[S,D]} {6,S} -2 *2 C u0 {3,[D,T]} -3 *3 C u0 {2,[D,T]} {4,[S,D]} {7,S} -4 *4 C u0 {3,[S,D]} {5,[D,T]} -5 *5 C u0 {1,[S,D]} {4,[D,T]} -6 *6 H u0 {1,S} -7 R!H u1 {3,S} +1 *2 C u0 {2,D} +2 *3 C u0 {1,D} {3,S} {7,[S,D]} +3 *4 C u0 {2,S} {4,D} +4 *5 C u0 {3,D} {5,S} +5 *1 C u0 {4,S} {6,[S,D]} {8,S} +6 R!H ux {5,[S,D]} {7,[D,T]} +7 R!H ux {2,[S,D]} {6,[D,T]} +8 *6 H u0 {5,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" -Forbid an H from shifting to a resonant radical site on a linear 1,3-unsaturated hexane chain, -in order to avoid redundancy with Intra_H_migration family, the radical atom can be anything element +Prevents an H on the benzylic position of a tail from shifting to the para position of the benzene ring """, ) forbidden( - label = "H_shift_to_double_resonant_radical_linear", - group = + label = "fulvene_H_shift_ring_edge_to_tail", + group = """ -1 *1 C u0 {5,[S,D]} {6,S} -2 *2 C u0 {3,[D,T]} -3 *3 C u0 {2,[D,T]} {4,[S,D]} -4 *4 C u0 {3,[S,D]} {5,[D,T]} -5 *5 C u0 {1,[S,D]} {4,[D,T]} {7,S} -6 *6 H u0 {1,S} -7 R!H u1 {5,S} +1 *2 C u0 {2,D} +2 *3 C u0 {1,D} {3,S} {4,S} +3 C ux {2,S} {5,S} +4 *4 C u0 {2,S} {6,D} +5 *1 C u0 {3,S} {6,S} {7,S} +6 *5 C u0 {4,D} {5,S} +7 *6 H u0 {5,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" -Forbid an H from shifting to a doubly resonant radical site on a linear 1,3-unsaturated hexane chain, -in order to avoid redundancy with Intra_H_migration family, the radical atom can be anything element +Prevents an H on the far edge of a fulvene-like ring molecule from shifting to the tail """, ) forbidden( - label = "para_to_benzylic_shift", - group = + label = "fulvene_H_shift_tail_to_ring_edge", + group = """ -1 *1 C u0 {2,S} {8,S} -2 *5 C u0 {1,S} {3,D} {7,[S,D]} -3 *4 C u0 {2,D} {4,S} -4 *3 C u0 {3,S} {5,D} -5 *2 C u0 {4,D} {6,[S,D]} -6 R!H ux {5,[S,D]} {7,[D,T]} -7 R!H ux {2,[S,D]} {6,[D,T]} -8 *6 H u0 {1,S} +1 *1 C u0 {2,S} {7,S} +2 *5 C u0 {1,S} {3,S} {4,D} +3 C ux {2,S} {5,S} +4 *4 C u0 {2,D} {6,S} +5 *2 C u0 {3,S} {6,D} +6 *3 C u0 {4,S} {5,D} +7 *6 H u0 {1,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" -Prevents an H on para position of a benzene ring from shifting to the benzylic position of a tail +Prevents an H on the tail of a fulvene-like molecule from shifting to the far edge of the ring """, ) forbidden( - label = "benzylic_to_para_shift", - group = + label = "para_to_benzylic_shift", + group = """ -1 *2 C u0 {2,D} -2 *3 C u0 {1,D} {3,S} {7,[S,D]} -3 *4 C u0 {2,S} {4,D} -4 *5 C u0 {3,D} {5,S} -5 *1 C u0 {4,S} {6,[S,D]} {8,S} -6 R!H ux {5,[S,D]} {7,[D,T]} -7 R!H ux {2,[S,D]} {6,[D,T]} -8 *6 H u0 {5,S} +1 *1 C u0 {2,S} {8,S} +2 *5 C u0 {1,S} {3,D} {7,[S,D]} +3 *4 C u0 {2,D} {4,S} +4 *3 C u0 {3,S} {5,D} +5 *2 C u0 {4,D} {6,[S,D]} +6 R!H ux {5,[S,D]} {7,[D,T]} +7 R!H ux {2,[S,D]} {6,[D,T]} +8 *6 H u0 {1,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" -Prevents an H on the benzylic position of a tail from shifting to the para position of the benzene ring +Prevents an H on para position of a benzene ring from shifting to the benzylic position of a tail """, ) + diff --git a/input/kinetics/families/Intra_ene_reaction/rules.py b/input/kinetics/families/Intra_ene_reaction/rules.py index d123848b4f..94ba6dd35e 100644 --- a/input/kinetics/families/Intra_ene_reaction/rules.py +++ b/input/kinetics/families/Intra_ene_reaction/rules.py @@ -17,8 +17,11 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""AG Vandeputte, CBS-QB3""", - longDesc = """Rate taken from H shift in ethyleneCPD""", + longDesc = +u""" +Rate taken from H shift in ethyleneCPD +""", ) diff --git a/input/kinetics/families/Intra_ene_reaction/training/dictionary.txt b/input/kinetics/families/Intra_ene_reaction/training/dictionary.txt index 6d214fa05c..7e6a4822ac 100644 --- a/input/kinetics/families/Intra_ene_reaction/training/dictionary.txt +++ b/input/kinetics/families/Intra_ene_reaction/training/dictionary.txt @@ -1,54 +1,41 @@ -C9H8-2 -1 *2 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -2 *1 C u0 p0 c0 {1,S} {3,D} {5,S} -3 *5 C u0 p0 c0 {2,D} {6,S} {7,S} -4 *3 C u0 p0 c0 {1,S} {6,D} {12,S} -5 C u0 p0 c0 {2,S} {8,D} {13,S} -6 *4 C u0 p0 c0 {3,S} {4,D} {14,S} -7 C u0 p0 c0 {3,S} {9,D} {15,S} -8 C u0 p0 c0 {5,D} {9,S} {17,S} +C10H9-8 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {4,D} {6,S} +3 *2 C u0 p0 c0 {1,S} {5,D} {10,S} +4 *4 C u0 p0 c0 {2,D} {5,S} {7,S} +5 *3 C u0 p0 c0 {3,D} {4,S} {13,S} +6 C u0 p0 c0 {2,S} {8,D} {14,S} +7 C u0 p0 c0 {4,S} {9,D} {17,S} +8 C u0 p0 c0 {6,D} {9,S} {15,S} 9 C u0 p0 c0 {7,D} {8,S} {16,S} -10 *6 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {4,S} +10 C u1 p0 c0 {3,S} {18,S} {19,S} +11 *6 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} 16 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} -C7H9 +C7H7-6 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} -2 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} -3 *2 C u0 p0 c0 {1,S} {5,D} {11,S} -4 *5 C u0 p0 c0 {1,S} {6,D} {12,S} -5 *3 C u0 p0 c0 {3,D} {6,S} {13,S} -6 *4 C u0 p0 c0 {4,D} {5,S} {14,S} -7 C u1 p0 c0 {2,S} {15,S} {16,S} -8 *6 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} - -C6H6 -1 *4 C u0 p0 c0 {2,S} {5,D} {7,S} -2 *3 C u0 p0 c0 {1,S} {6,D} {8,S} -3 *1 C u0 p0 c0 {5,D} {9,S} {10,S} -4 C u0 p0 c0 {6,D} {11,S} {12,S} -5 *5 C u0 p0 c0 {1,D} {3,D} -6 *2 C u0 p0 c0 {2,D} {4,D} -7 H u0 p0 c0 {1,S} +1 *2 C u0 p0 c0 {2,D} {3,D} +2 *3 C u0 p0 c0 {1,D} {4,S} {8,S} +3 C u0 p0 c0 {1,D} {5,S} {9,S} +4 *4 C u0 p0 c0 {2,S} {6,D} {10,S} +5 C u1 p0 c0 {3,S} {7,S} {11,S} +6 *5 C u0 p0 c0 {4,D} {7,S} {12,S} +7 *1 C u0 p0 c0 {5,S} {6,S} {13,S} {14,S} 8 H u0 p0 c0 {2,S} -9 *6 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 *6 H u0 p0 c0 {7,S} C6H6-4 1 *5 C u0 p0 c0 {2,S} {5,D} {7,S} @@ -64,62 +51,24 @@ C6H6-4 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} -C7H9-4 -multiplicity 2 -1 C u0 p0 c0 {3,S} {7,S} {9,S} {10,S} -2 *2 C u0 p0 c0 {4,S} {5,S} {8,S} {11,S} -3 *5 C u0 p0 c0 {1,S} {4,D} {6,S} -4 *1 C u0 p0 c0 {2,S} {3,D} {12,S} -5 *3 C u0 p0 c0 {2,S} {6,D} {13,S} -6 *4 C u0 p0 c0 {3,S} {5,D} {14,S} -7 C u1 p0 c0 {1,S} {15,S} {16,S} -8 *6 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} - -C7H9-2 -multiplicity 2 -1 *2 C u0 p0 c0 {3,S} {4,S} {8,S} {11,S} -2 C u0 p0 c0 {3,S} {7,S} {9,S} {10,S} -3 *1 C u0 p0 c0 {1,S} {2,S} {5,D} -4 *3 C u0 p0 c0 {1,S} {6,D} {12,S} -5 *5 C u0 p0 c0 {3,D} {6,S} {13,S} -6 *4 C u0 p0 c0 {4,D} {5,S} {14,S} -7 C u1 p0 c0 {2,S} {15,S} {16,S} -8 *6 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} - -C7H9-3 -multiplicity 2 -1 *1 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} -2 C u0 p0 c0 {3,S} {7,S} {10,S} {11,S} -3 *5 C u0 p0 c0 {1,S} {2,S} {5,D} -4 *2 C u0 p0 c0 {1,S} {6,D} {12,S} -5 *4 C u0 p0 c0 {3,D} {6,S} {13,S} -6 *3 C u0 p0 c0 {4,D} {5,S} {14,S} -7 C u1 p0 c0 {2,S} {15,S} {16,S} -8 *6 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} +C9H8 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 *5 C u0 p0 c0 {1,S} {5,D} {6,S} +3 *2 C u0 p0 c0 {1,S} {7,D} {11,S} +4 C u0 p0 c0 {1,S} {8,D} {12,S} +5 *4 C u0 p0 c0 {2,D} {7,S} {13,S} +6 C u0 p0 c0 {2,S} {9,D} {15,S} +7 *3 C u0 p0 c0 {3,D} {5,S} {14,S} +8 C u0 p0 c0 {4,D} {9,S} {17,S} +9 C u0 p0 c0 {6,D} {8,S} {16,S} +10 *6 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {8,S} C6H6-2 1 *3 C u0 p0 c0 {2,S} {3,D} {7,S} @@ -149,73 +98,6 @@ C6H6-3 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {6,S} -C9H8 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} -2 *5 C u0 p0 c0 {1,S} {5,D} {6,S} -3 *2 C u0 p0 c0 {1,S} {7,D} {11,S} -4 C u0 p0 c0 {1,S} {8,D} {12,S} -5 *4 C u0 p0 c0 {2,D} {7,S} {13,S} -6 C u0 p0 c0 {2,S} {9,D} {15,S} -7 *3 C u0 p0 c0 {3,D} {5,S} {14,S} -8 C u0 p0 c0 {4,D} {9,S} {17,S} -9 C u0 p0 c0 {6,D} {8,S} {16,S} -10 *6 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {8,S} - -C6H8 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} -2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} -3 *5 C u0 p0 c0 {1,S} {5,D} {11,S} -4 *2 C u0 p0 c0 {1,S} {6,D} {12,S} -5 *4 C u0 p0 c0 {3,D} {6,S} {13,S} -6 *3 C u0 p0 c0 {4,D} {5,S} {14,S} -7 *6 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} - -C6H8-2 -1 *1 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} -2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -3 *2 C u0 p0 c0 {1,S} {2,S} {5,D} -4 *5 C u0 p0 c0 {1,S} {6,D} {12,S} -5 *3 C u0 p0 c0 {3,D} {6,S} {13,S} -6 *4 C u0 p0 c0 {4,D} {5,S} {14,S} -7 *6 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} - -C6H8-3 -1 *1 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} -2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -3 *5 C u0 p0 c0 {1,S} {2,S} {5,D} -4 *2 C u0 p0 c0 {1,S} {6,D} {12,S} -5 *4 C u0 p0 c0 {3,D} {6,S} {13,S} -6 *3 C u0 p0 c0 {4,D} {5,S} {14,S} -7 *6 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} - C6H8-4 1 *1 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} 2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} @@ -232,37 +114,22 @@ C6H8-4 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} -C6H7 +C7H7-3 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 *5 C u0 p0 c0 {1,S} {4,D} {8,S} -3 *2 C u0 p0 c0 {1,S} {5,D} {9,S} -4 *4 C u0 p0 c0 {2,D} {5,S} {10,S} -5 *3 C u0 p0 c0 {3,D} {4,S} {11,S} -6 C u1 p0 c0 {1,S} {12,S} {13,S} -7 *6 H u0 p0 c0 {1,S} +1 C u1 p0 c0 {2,D} {7,S} +2 C u0 p0 c0 {1,D} {8,S} {9,S} +3 *4 C u0 p0 c0 {4,S} {5,D} {10,S} +4 *3 C u0 p0 c0 {3,S} {6,D} {11,S} +5 *5 C u0 p0 c0 {3,D} {7,S} {12,S} +6 *2 C u0 p0 c0 {4,D} {7,S} {13,S} +7 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {14,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} - -C6H7-2 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {4,D} {6,S} -3 *5 C u0 p0 c0 {1,S} {5,D} {9,S} -4 *3 C u0 p0 c0 {2,D} {5,S} {10,S} -5 *4 C u0 p0 c0 {3,D} {4,S} {11,S} -6 C u1 p0 c0 {2,S} {12,S} {13,S} -7 *6 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {6,S} +14 *6 H u0 p0 c0 {7,S} C10H9 multiplicity 2 @@ -286,94 +153,192 @@ multiplicity 2 18 H u0 p0 c0 {9,S} 19 H u0 p0 c0 {10,S} -C10H9-2 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {5,D} -3 C u0 p0 c0 {2,S} {6,D} {7,S} -4 *5 C u0 p0 c0 {1,S} {8,D} {13,S} -5 *3 C u0 p0 c0 {2,D} {8,S} {14,S} -6 C u0 p0 c0 {3,D} {9,S} {15,S} -7 C u1 p0 c0 {3,S} {10,S} {16,S} -8 *4 C u0 p0 c0 {4,D} {5,S} {17,S} -9 C u0 p0 c0 {6,S} {10,D} {18,S} -10 C u0 p0 c0 {7,S} {9,D} {19,S} -11 *6 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} +C6H8-3 +1 *1 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *5 C u0 p0 c0 {1,S} {2,S} {5,D} +4 *2 C u0 p0 c0 {1,S} {6,D} {12,S} +5 *4 C u0 p0 c0 {3,D} {6,S} {13,S} +6 *3 C u0 p0 c0 {4,D} {5,S} {14,S} +7 *6 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + +C9H8-2 +1 *2 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {5,S} +3 *5 C u0 p0 c0 {2,D} {6,S} {7,S} +4 *3 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {2,S} {8,D} {13,S} +6 *4 C u0 p0 c0 {3,S} {4,D} {14,S} +7 C u0 p0 c0 {3,S} {9,D} {15,S} +8 C u0 p0 c0 {5,D} {9,S} {17,S} +9 C u0 p0 c0 {7,D} {8,S} {16,S} +10 *6 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {9,S} 17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {10,S} -C10H9-3 +C6H7-2 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -2 *5 C u0 p0 c0 {1,S} {3,S} {5,D} -3 C u0 p0 c0 {2,S} {6,D} {7,S} -4 *2 C u0 p0 c0 {1,S} {8,D} {13,S} -5 *4 C u0 p0 c0 {2,D} {8,S} {14,S} -6 C u0 p0 c0 {3,D} {9,S} {15,S} -7 C u1 p0 c0 {3,S} {10,S} {16,S} -8 *3 C u0 p0 c0 {4,D} {5,S} {17,S} -9 C u0 p0 c0 {6,S} {10,D} {18,S} -10 C u0 p0 c0 {7,S} {9,D} {19,S} -11 *6 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 *5 C u0 p0 c0 {1,S} {5,D} {9,S} +4 *3 C u0 p0 c0 {2,D} {5,S} {10,S} +5 *4 C u0 p0 c0 {3,D} {4,S} {11,S} +6 C u1 p0 c0 {2,S} {12,S} {13,S} +7 *6 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} + +C7H9-4 +multiplicity 2 +1 C u0 p0 c0 {3,S} {7,S} {9,S} {10,S} +2 *2 C u0 p0 c0 {4,S} {5,S} {8,S} {11,S} +3 *5 C u0 p0 c0 {1,S} {4,D} {6,S} +4 *1 C u0 p0 c0 {2,S} {3,D} {12,S} +5 *3 C u0 p0 c0 {2,S} {6,D} {13,S} +6 *4 C u0 p0 c0 {3,S} {5,D} {14,S} +7 C u1 p0 c0 {1,S} {15,S} {16,S} +8 *6 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {10,S} -C10H9-4 +C10H9-6 multiplicity 2 -1 *1 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} -2 *3 C u0 p0 c0 {3,S} {4,D} {6,S} -3 C u0 p0 c0 {2,S} {7,D} {8,S} -4 *2 C u0 p0 c0 {1,S} {2,D} {13,S} -5 *5 C u0 p0 c0 {1,S} {6,D} {14,S} -6 *4 C u0 p0 c0 {2,S} {5,D} {15,S} -7 C u0 p0 c0 {3,D} {9,S} {16,S} -8 C u1 p0 c0 {3,S} {10,S} {17,S} -9 C u0 p0 c0 {7,S} {10,D} {18,S} -10 C u0 p0 c0 {8,S} {9,D} {19,S} +1 *1 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {10,S} +3 *3 C u0 p0 c0 {2,D} {4,S} {6,S} +4 *4 C u0 p0 c0 {3,S} {5,D} {7,S} +5 *5 C u0 p0 c0 {1,S} {4,D} {13,S} +6 C u0 p0 c0 {3,S} {8,D} {14,S} +7 C u0 p0 c0 {4,S} {9,D} {16,S} +8 C u0 p0 c0 {6,D} {9,S} {17,S} +9 C u0 p0 c0 {7,D} {8,S} {15,S} +10 C u1 p0 c0 {2,S} {18,S} {19,S} 11 *6 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {9,S} 16 H u0 p0 c0 {7,S} 17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} 19 H u0 p0 c0 {10,S} -C10H11 +C7H9-2 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} -2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} -3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} -4 C u1 p0 c0 {1,S} {8,S} {15,S} -5 *5 C u0 p0 c0 {2,S} {9,D} {16,S} -6 *2 C u0 p0 c0 {2,S} {10,D} {17,S} -7 C u0 p0 c0 {3,S} {8,D} {18,S} -8 C u0 p0 c0 {4,S} {7,D} {19,S} -9 *4 C u0 p0 c0 {5,D} {10,S} {20,S} -10 *3 C u0 p0 c0 {6,D} {9,S} {21,S} +1 *2 C u0 p0 c0 {3,S} {4,S} {8,S} {11,S} +2 C u0 p0 c0 {3,S} {7,S} {9,S} {10,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {5,D} +4 *3 C u0 p0 c0 {1,S} {6,D} {12,S} +5 *5 C u0 p0 c0 {3,D} {6,S} {13,S} +6 *4 C u0 p0 c0 {4,D} {5,S} {14,S} +7 C u1 p0 c0 {2,S} {15,S} {16,S} +8 *6 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {1,S} -12 *6 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C7H9-3 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {7,S} {10,S} {11,S} +3 *5 C u0 p0 c0 {1,S} {2,S} {5,D} +4 *2 C u0 p0 c0 {1,S} {6,D} {12,S} +5 *4 C u0 p0 c0 {3,D} {6,S} {13,S} +6 *3 C u0 p0 c0 {4,D} {5,S} {14,S} +7 C u1 p0 c0 {2,S} {15,S} {16,S} +8 *6 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C7H7-4 +multiplicity 2 +1 C u1 p0 c0 {2,D} {6,S} +2 C u0 p0 c0 {1,D} {8,S} {9,S} +3 *4 C u0 p0 c0 {4,S} {5,D} {11,S} +4 *3 C u0 p0 c0 {3,S} {6,D} {10,S} +5 *5 C u0 p0 c0 {3,D} {7,S} {12,S} +6 *2 C u0 p0 c0 {1,S} {4,D} {7,S} +7 *1 C u0 p0 c0 {5,S} {6,S} {13,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 *6 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} + +C7H7-5 +multiplicity 2 +1 C u1 p0 c0 {2,S} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 *3 C u0 p0 c0 {2,D} {4,S} {10,S} +4 *4 C u0 p0 c0 {3,S} {5,D} {11,S} +5 *5 C u0 p0 c0 {4,D} {6,S} {12,S} +6 *1 C u0 p0 c0 {5,S} {7,D} {13,S} +7 C u0 p0 c0 {1,S} {6,D} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 *6 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} + +C10H11-3 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *5 C u0 p0 c0 {1,S} {5,D} {12,S} +3 *2 C u0 p0 c0 {1,S} {6,D} {13,S} +4 C u1 p0 c0 {1,S} {7,S} {14,S} +5 *4 C u0 p0 c0 {2,D} {6,S} {15,S} +6 *3 C u0 p0 c0 {3,D} {5,S} {16,S} +7 C u0 p0 c0 {4,S} {8,D} {17,S} +8 C u0 p0 c0 {7,D} {9,S} {18,S} +9 C u0 p0 c0 {8,S} {10,D} {19,S} +10 C u0 p0 c0 {9,D} {20,S} {21,S} +11 *6 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} 21 H u0 p0 c0 {10,S} C10H11-2 @@ -400,28 +365,28 @@ multiplicity 2 20 H u0 p0 c0 {9,S} 21 H u0 p0 c0 {10,S} -C10H11-3 +C10H11-5 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} -2 *5 C u0 p0 c0 {1,S} {5,D} {12,S} -3 *2 C u0 p0 c0 {1,S} {6,D} {13,S} -4 C u1 p0 c0 {1,S} {7,S} {14,S} -5 *4 C u0 p0 c0 {2,D} {6,S} {15,S} -6 *3 C u0 p0 c0 {3,D} {5,S} {16,S} -7 C u0 p0 c0 {4,S} {8,D} {17,S} -8 C u0 p0 c0 {7,D} {9,S} {18,S} -9 C u0 p0 c0 {8,S} {10,D} {19,S} -10 C u0 p0 c0 {9,D} {20,S} {21,S} -11 *6 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +3 *1 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} +4 *5 C u0 p0 c0 {1,S} {3,S} {8,D} +5 C u1 p0 c0 {1,S} {9,S} {16,S} +6 C u0 p0 c0 {2,S} {9,D} {17,S} +7 *2 C u0 p0 c0 {3,S} {10,D} {18,S} +8 *4 C u0 p0 c0 {4,D} {10,S} {19,S} +9 C u0 p0 c0 {5,S} {6,D} {20,S} +10 *3 C u0 p0 c0 {7,D} {8,S} {21,S} +11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {2,S} +14 *6 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} 21 H u0 p0 c0 {10,S} C10H11-4 @@ -448,29 +413,22 @@ multiplicity 2 20 H u0 p0 c0 {10,S} 21 H u0 p0 c0 {10,S} -C10H11-5 +C7H7-2 multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} -2 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} -3 *1 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} -4 *5 C u0 p0 c0 {1,S} {3,S} {8,D} -5 C u1 p0 c0 {1,S} {9,S} {16,S} -6 C u0 p0 c0 {2,S} {9,D} {17,S} -7 *2 C u0 p0 c0 {3,S} {10,D} {18,S} -8 *4 C u0 p0 c0 {4,D} {10,S} {19,S} -9 C u0 p0 c0 {5,S} {6,D} {20,S} -10 *3 C u0 p0 c0 {7,D} {8,S} {21,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 *6 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} +1 C u1 p0 c0 {2,D} {8,S} +2 C u0 p0 c0 {1,D} {6,S} {9,S} +3 *4 C u0 p0 c0 {4,S} {5,D} {11,S} +4 *3 C u0 p0 c0 {3,S} {6,D} {10,S} +5 *5 C u0 p0 c0 {3,D} {7,S} {12,S} +6 *2 C u0 p0 c0 {2,S} {4,D} {7,S} +7 *1 C u0 p0 c0 {5,S} {6,S} {13,S} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 *6 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} C10H11-6 multiplicity 2 @@ -518,26 +476,26 @@ multiplicity 2 18 H u0 p0 c0 {10,S} 19 H u0 p0 c0 {10,S} -C10H9-6 +C10H9-4 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} -2 *2 C u0 p0 c0 {1,S} {3,D} {10,S} -3 *3 C u0 p0 c0 {2,D} {4,S} {6,S} -4 *4 C u0 p0 c0 {3,S} {5,D} {7,S} -5 *5 C u0 p0 c0 {1,S} {4,D} {13,S} -6 C u0 p0 c0 {3,S} {8,D} {14,S} -7 C u0 p0 c0 {4,S} {9,D} {16,S} -8 C u0 p0 c0 {6,D} {9,S} {17,S} -9 C u0 p0 c0 {7,D} {8,S} {15,S} -10 C u1 p0 c0 {2,S} {18,S} {19,S} +1 *1 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +2 *3 C u0 p0 c0 {3,S} {4,D} {6,S} +3 C u0 p0 c0 {2,S} {7,D} {8,S} +4 *2 C u0 p0 c0 {1,S} {2,D} {13,S} +5 *5 C u0 p0 c0 {1,S} {6,D} {14,S} +6 *4 C u0 p0 c0 {2,S} {5,D} {15,S} +7 C u0 p0 c0 {3,D} {9,S} {16,S} +8 C u1 p0 c0 {3,S} {10,S} {17,S} +9 C u0 p0 c0 {7,S} {10,D} {18,S} +10 C u0 p0 c0 {8,S} {9,D} {19,S} 11 *6 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {7,S} 17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {9,S} 19 H u0 p0 c0 {10,S} C10H9-7 @@ -562,27 +520,45 @@ multiplicity 2 18 H u0 p0 c0 {10,S} 19 H u0 p0 c0 {10,S} -C10H9-8 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} -2 *5 C u0 p0 c0 {1,S} {4,D} {6,S} -3 *2 C u0 p0 c0 {1,S} {5,D} {10,S} -4 *4 C u0 p0 c0 {2,D} {5,S} {7,S} -5 *3 C u0 p0 c0 {3,D} {4,S} {13,S} -6 C u0 p0 c0 {2,S} {8,D} {14,S} -7 C u0 p0 c0 {4,S} {9,D} {17,S} -8 C u0 p0 c0 {6,D} {9,S} {15,S} -9 C u0 p0 c0 {7,D} {8,S} {16,S} -10 C u1 p0 c0 {3,S} {18,S} {19,S} -11 *6 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} +C6H8 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 *5 C u0 p0 c0 {1,S} {5,D} {11,S} +4 *2 C u0 p0 c0 {1,S} {6,D} {12,S} +5 *4 C u0 p0 c0 {3,D} {6,S} {13,S} +6 *3 C u0 p0 c0 {4,D} {5,S} {14,S} +7 *6 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {10,S} -19 H u0 p0 c0 {10,S} + +C10H11 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 C u1 p0 c0 {1,S} {8,S} {15,S} +5 *5 C u0 p0 c0 {2,S} {9,D} {16,S} +6 *2 C u0 p0 c0 {2,S} {10,D} {17,S} +7 C u0 p0 c0 {3,S} {8,D} {18,S} +8 C u0 p0 c0 {4,S} {7,D} {19,S} +9 *4 C u0 p0 c0 {5,D} {10,S} {20,S} +10 *3 C u0 p0 c0 {6,D} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 *6 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} C7H7 multiplicity 2 @@ -601,88 +577,112 @@ multiplicity 2 13 H u0 p0 c0 {6,S} 14 *6 H u0 p0 c0 {7,S} -C7H7-2 +C10H9-3 multiplicity 2 -1 C u1 p0 c0 {2,D} {8,S} -2 C u0 p0 c0 {1,D} {6,S} {9,S} -3 *4 C u0 p0 c0 {4,S} {5,D} {11,S} -4 *3 C u0 p0 c0 {3,S} {6,D} {10,S} -5 *5 C u0 p0 c0 {3,D} {7,S} {12,S} -6 *2 C u0 p0 c0 {2,S} {4,D} {7,S} -7 *1 C u0 p0 c0 {5,S} {6,S} {13,S} {14,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} -13 *6 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} +1 *1 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {3,S} {5,D} +3 C u0 p0 c0 {2,S} {6,D} {7,S} +4 *2 C u0 p0 c0 {1,S} {8,D} {13,S} +5 *4 C u0 p0 c0 {2,D} {8,S} {14,S} +6 C u0 p0 c0 {3,D} {9,S} {15,S} +7 C u1 p0 c0 {3,S} {10,S} {16,S} +8 *3 C u0 p0 c0 {4,D} {5,S} {17,S} +9 C u0 p0 c0 {6,S} {10,D} {18,S} +10 C u0 p0 c0 {7,S} {9,D} {19,S} +11 *6 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} -C7H7-3 +C10H9-2 multiplicity 2 -1 C u1 p0 c0 {2,D} {7,S} -2 C u0 p0 c0 {1,D} {8,S} {9,S} -3 *4 C u0 p0 c0 {4,S} {5,D} {10,S} -4 *3 C u0 p0 c0 {3,S} {6,D} {11,S} -5 *5 C u0 p0 c0 {3,D} {7,S} {12,S} -6 *2 C u0 p0 c0 {4,D} {7,S} {13,S} -7 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {14,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 *6 H u0 p0 c0 {7,S} +1 *1 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {5,D} +3 C u0 p0 c0 {2,S} {6,D} {7,S} +4 *5 C u0 p0 c0 {1,S} {8,D} {13,S} +5 *3 C u0 p0 c0 {2,D} {8,S} {14,S} +6 C u0 p0 c0 {3,D} {9,S} {15,S} +7 C u1 p0 c0 {3,S} {10,S} {16,S} +8 *4 C u0 p0 c0 {4,D} {5,S} {17,S} +9 C u0 p0 c0 {6,S} {10,D} {18,S} +10 C u0 p0 c0 {7,S} {9,D} {19,S} +11 *6 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} -C7H7-4 -multiplicity 2 -1 C u1 p0 c0 {2,D} {6,S} -2 C u0 p0 c0 {1,D} {8,S} {9,S} -3 *4 C u0 p0 c0 {4,S} {5,D} {11,S} -4 *3 C u0 p0 c0 {3,S} {6,D} {10,S} -5 *5 C u0 p0 c0 {3,D} {7,S} {12,S} -6 *2 C u0 p0 c0 {1,S} {4,D} {7,S} -7 *1 C u0 p0 c0 {5,S} {6,S} {13,S} {14,S} -8 H u0 p0 c0 {2,S} +C6H8-2 +1 *1 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {5,D} +4 *5 C u0 p0 c0 {1,S} {6,D} {12,S} +5 *3 C u0 p0 c0 {3,D} {6,S} {13,S} +6 *4 C u0 p0 c0 {4,D} {5,S} {14,S} +7 *6 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} -13 *6 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} -C7H7-5 +C7H9 multiplicity 2 -1 C u1 p0 c0 {2,S} {7,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} -3 *3 C u0 p0 c0 {2,D} {4,S} {10,S} -4 *4 C u0 p0 c0 {3,S} {5,D} {11,S} -5 *5 C u0 p0 c0 {4,D} {6,S} {12,S} -6 *1 C u0 p0 c0 {5,S} {7,D} {13,S} -7 C u0 p0 c0 {1,S} {6,D} {14,S} -8 H u0 p0 c0 {1,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} +3 *2 C u0 p0 c0 {1,S} {5,D} {11,S} +4 *5 C u0 p0 c0 {1,S} {6,D} {12,S} +5 *3 C u0 p0 c0 {3,D} {6,S} {13,S} +6 *4 C u0 p0 c0 {4,D} {5,S} {14,S} +7 C u1 p0 c0 {2,S} {15,S} {16,S} +8 *6 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 *6 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} -C7H7-6 +C6H7 multiplicity 2 -1 *2 C u0 p0 c0 {2,D} {3,D} -2 *3 C u0 p0 c0 {1,D} {4,S} {8,S} -3 C u0 p0 c0 {1,D} {5,S} {9,S} -4 *4 C u0 p0 c0 {2,S} {6,D} {10,S} -5 C u1 p0 c0 {3,S} {7,S} {11,S} -6 *5 C u0 p0 c0 {4,D} {7,S} {12,S} -7 *1 C u0 p0 c0 {5,S} {6,S} {13,S} {14,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *5 C u0 p0 c0 {1,S} {4,D} {8,S} +3 *2 C u0 p0 c0 {1,S} {5,D} {9,S} +4 *4 C u0 p0 c0 {2,D} {5,S} {10,S} +5 *3 C u0 p0 c0 {3,D} {4,S} {11,S} +6 C u1 p0 c0 {1,S} {12,S} {13,S} +7 *6 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {7,S} -14 *6 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {6,S} + +C6H6 +1 *4 C u0 p0 c0 {2,S} {5,D} {7,S} +2 *3 C u0 p0 c0 {1,S} {6,D} {8,S} +3 *1 C u0 p0 c0 {5,D} {9,S} {10,S} +4 C u0 p0 c0 {6,D} {11,S} {12,S} +5 *5 C u0 p0 c0 {1,D} {3,D} +6 *2 C u0 p0 c0 {2,D} {4,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 *6 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} diff --git a/input/kinetics/families/Intra_ene_reaction/training/reactions.py b/input/kinetics/families/Intra_ene_reaction/training/reactions.py index 6f947fe0bd..8e35aa32bc 100644 --- a/input/kinetics/families/Intra_ene_reaction/training/reactions.py +++ b/input/kinetics/families/Intra_ene_reaction/training/reactions.py @@ -7,14 +7,12 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ - - entry( - index = 1, + index = 0, label = "C7H9 <=> C7H9-2", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(4.39e+07, 's^-1'), n=1.58, Ea=(21.7, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -23,11 +21,11 @@ ) entry( - index = 2, + index = 1, label = "C7H9-3 <=> C7H9-4", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(5.06e+07, 's^-1'), n=1.74, Ea=(24.3, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -35,14 +33,12 @@ """, ) - - entry( - index = 3, + index = 2, label = "C9H8 <=> C9H8-2", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(5.2e+09, 's^-1'), n=0.96, Ea=(6.8, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C10H11""", longDesc = u""" @@ -50,14 +46,17 @@ """, ) - - entry( - index = 4, + index = 3, label = "C6H6 <=> C6H6-2", - degeneracy = 1, - kinetics = Arrhenius(A=(2.08398e+09, 's^-1'), n=0.809263, Ea=(163.807, 'kJ/mol'), T0=(1, 'K')), - rank = 3, + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.08398e+09, 's^-1'), + n = 0.809263, + Ea = (163.807, 'kJ/mol'), + T0 = (1, 'K'), + ), + rank = 5, shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""", longDesc = u""" @@ -65,14 +64,17 @@ """, ) - - entry( - index = 5, + index = 4, label = "C6H6-3 <=> C6H6-4", - degeneracy = 1, - kinetics = Arrhenius(A=(4.16475e+09, 's^-1'), n=0.737748, Ea=(218.723, 'kJ/mol'), T0=(1, 'K')), - rank = 3, + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.16475e+09, 's^-1'), + n = 0.737748, + Ea = (218.723, 'kJ/mol'), + T0 = (1, 'K'), + ), + rank = 5, shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P_reverse""", longDesc = u""" @@ -81,21 +83,20 @@ ) entry( - index = 6, + index = 5, label = "C6H8 <=> C6H8-2", degeneracy = 2.0, kinetics = Arrhenius(A=(3.201e+11, 's^-1'), n=0.6, Ea=(23.767, 'kcal/mol'), T0=(1, 'K')), - rank = 2, reference = Article( - authors = ['Krasnoukhov, V. S.', 'Porfiriev, D. P.', 'Zavershinskiy, I. P.', 'Azyazov, V. N.', 'Mebel, A. M.'], - title = u'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', - journal = 'The Journal of Physical Chemistry A', - volume = '121 (48)', - pages = '9191-9200', - year = '2017', + authors = ["'Krasnoukhov, V. S.'", "'Porfiriev, D. P.'", "'Zavershinskiy, I. P.'", "'Azyazov, V. N.'", "'Mebel, A. M.'"], + title = 'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', + journal = "'The Journal of Physical Chemistry A'", + volume = "'121 (48)'", + pages = """'9191-9200'""", + year = "'2017'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 4, longDesc = u""" CCSD(T)-F12/cc-pVTZ-f12//B2PLYPD3/aug-cc-pVDZ @@ -103,21 +104,20 @@ ) entry( - index = 7, + index = 6, label = "C6H8-3 <=> C6H8-4", degeneracy = 2.0, kinetics = Arrhenius(A=(4.432e+11, 's^-1'), n=0.625, Ea=(26.957, 'kcal/mol'), T0=(1, 'K')), - rank = 2, reference = Article( - authors = ['Krasnoukhov, V. S.', 'Porfiriev, D. P.', 'Zavershinskiy, I. P.', 'Azyazov, V. N.', 'Mebel, A. M.'], - title = u'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', - journal = 'The Journal of Physical Chemistry A', - volume = '121 (48)', - pages = '9191-9200', - year = '2017', + authors = ["'Krasnoukhov, V. S.'", "'Porfiriev, D. P.'", "'Zavershinskiy, I. P.'", "'Azyazov, V. N.'", "'Mebel, A. M.'"], + title = 'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', + journal = "'The Journal of Physical Chemistry A'", + volume = "'121 (48)'", + pages = """'9191-9200'""", + year = "'2017'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 4, longDesc = u""" CCSD(T)-F12/cc-pVTZ-f12//B2PLYPD3/aug-cc-pVDZ @@ -125,21 +125,20 @@ ) entry( - index = 8, + index = 7, label = "C6H7 <=> C6H7-2", degeneracy = 2.0, kinetics = Arrhenius(A=(2.27e+10, 's^-1'), n=0.581, Ea=(16.586, 'kcal/mol'), T0=(1, 'K')), - rank = 2, reference = Article( - authors = ['Krasnoukhov, V. S.', 'Porfiriev, D. P.', 'Zavershinskiy, I. P.', 'Azyazov, V. N.', 'Mebel, A. M.'], - title = u'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', - journal = 'The Journal of Physical Chemistry A', - volume = '121 (48)', - pages = u'9191-9200', - year = '2017', + authors = ["'Krasnoukhov, V. S.'", "'Porfiriev, D. P.'", "'Zavershinskiy, I. P.'", "'Azyazov, V. N.'", "'Mebel, A. M.'"], + title = 'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', + journal = "'The Journal of Physical Chemistry A'", + volume = "'121 (48)'", + pages = """'9191-9200'""", + year = "'2017'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 4, longDesc = u""" CCSD(T)-F12/cc-pVTZ-f12//B2PLYPD3/aug-cc-pVDZ @@ -147,11 +146,11 @@ ) entry( - index = 9, + index = 8, label = "C10H9 <=> C10H9-2", degeneracy = 1.0, kinetics = Arrhenius(A=(2.46e+08, 's^-1'), n=1.46, Ea=(16.7, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: naphthalene_H""", longDesc = u""" @@ -160,11 +159,11 @@ ) entry( - index = 10, + index = 9, label = "C10H9-3 <=> C10H9-4", degeneracy = 1.0, kinetics = Arrhenius(A=(5.46e+06, 's^-1'), n=2.01, Ea=(27.5, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: naphthalene_H""", longDesc = u""" @@ -172,14 +171,12 @@ """, ) - - entry( - index = 11, + index = 10, label = "C10H11 <=> C10H11-2", degeneracy = 1.0, kinetics = Arrhenius(A=(1.12e+08, 's^-1'), n=1.64, Ea=(22.7, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C10H11""", longDesc = u""" @@ -188,11 +185,11 @@ ) entry( - index = 12, + index = 11, label = "C10H11-3 <=> C10H11-4", degeneracy = 1.0, kinetics = Arrhenius(A=(1.28e+08, 's^-1'), n=1.55, Ea=(18.4, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C10H11""", longDesc = u""" @@ -201,11 +198,11 @@ ) entry( - index = 13, + index = 12, label = "C10H11-5 <=> C10H11-6", degeneracy = 1.0, kinetics = Arrhenius(A=(1.18e+08, 's^-1'), n=1.8, Ea=(21.8, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C10H11""", longDesc = u""" @@ -213,14 +210,12 @@ """, ) - - entry( - index = 14, + index = 13, label = "C10H9-5 <=> C10H9-6", degeneracy = 1.0, kinetics = Arrhenius(A=(2.429e+08, 's^-1'), n=1.267, Ea=(24.384, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", longDesc = u""" @@ -229,11 +224,11 @@ ) entry( - index = 15, + index = 14, label = "C10H9-7 <=> C10H9-8", degeneracy = 1.0, kinetics = Arrhenius(A=(1.548e+09, 's^-1'), n=0.934, Ea=(9.114, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", longDesc = u""" @@ -242,21 +237,20 @@ ) entry( - index = 16, + index = 15, label = "C7H7 <=> C7H7-2", degeneracy = 2.0, kinetics = Arrhenius(A=(1.01e+10, 's^-1'), n=0.97, Ea=(19.17, 'kcal/mol'), T0=(1, 'K')), - rank = 2, reference = Article( - authors = ['da Silva, G.', 'Cole, J. A.', 'Bozzelli, J. W.'], - title = u'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', - journal = 'The Journal of Physical Chemistry A', - volume = '114 (6)', - pages = '2275-2283', - year = '2010', + authors = ["'da Silva, G.'", "'Cole, J. A.'", "'Bozzelli, J. W.'"], + title = 'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', + journal = "'The Journal of Physical Chemistry A'", + volume = "'114 (6)'", + pages = """'2275-2283'""", + year = "'2010'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 4, longDesc = u""" G3SX//B3LYP/6-31G(2df,p) @@ -264,21 +258,20 @@ ) entry( - index = 17, + index = 16, label = "C7H7-3 <=> C7H7-4", degeneracy = 2.0, kinetics = Arrhenius(A=(6.21e+08, 's^-1'), n=1.38, Ea=(15.29, 'kcal/mol'), T0=(1, 'K')), - rank = 2, reference = Article( - authors = ['da Silva, G.', 'Cole, J. A.', 'Bozzelli, J. W.'], - title = u'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', - journal = 'The Journal of Physical Chemistry A', - volume = '114 (6)', - pages = '2275-2283', - year = '2010', + authors = ["'da Silva, G.'", "'Cole, J. A.'", "'Bozzelli, J. W.'"], + title = 'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', + journal = "'The Journal of Physical Chemistry A'", + volume = "'114 (6)'", + pages = """'2275-2283'""", + year = "'2010'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 4, longDesc = u""" G3SX//B3LYP/6-31G(2df,p) @@ -286,21 +279,20 @@ ) entry( - index = 18, + index = 17, label = "C7H7-5 <=> C7H7-6", degeneracy = 14.0, kinetics = Arrhenius(A=(5.5e+08, 's^-1'), n=1.56, Ea=(62.12, 'kcal/mol'), T0=(1, 'K')), - rank = 2, reference = Article( - authors = ['da Silva, G.', 'Cole, J. A.', 'Bozzelli, J. W.'], - title = u'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', - journal = 'The Journal of Physical Chemistry A', - volume = '114 (6)', - pages = '2275-2283', - year = '2010', + authors = ["'da Silva, G.'", "'Cole, J. A.'", "'Bozzelli, J. W.'"], + title = 'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', + journal = "'The Journal of Physical Chemistry A'", + volume = "'114 (6)'", + pages = """'2275-2283'""", + year = "'2010'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 4, longDesc = u""" G3SX//B3LYP/6-31G(2df,p) From a711fcf4c94f1aa922508fbcb1ebda62cee89747 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Thu, 14 Jun 2018 15:05:41 -0400 Subject: [PATCH 149/203] rank update intra_H_migration --- .../families/intra_H_migration/groups.py | 4114 +++++---- .../families/intra_H_migration/rules.py | 657 +- .../intra_H_migration/training/dictionary.txt | 7842 ++++++++--------- .../intra_H_migration/training/reactions.py | 1532 ++-- 4 files changed, 6972 insertions(+), 7173 deletions(-) diff --git a/input/kinetics/families/intra_H_migration/groups.py b/input/kinetics/families/intra_H_migration/groups.py index 33edb92d15..c084007fe4 100644 --- a/input/kinetics/families/intra_H_migration/groups.py +++ b/input/kinetics/families/intra_H_migration/groups.py @@ -9,6 +9,7 @@ template(reactants=["RnH"], products=["RnH"], ownReverse=True) +reversible = True recipe(actions=[ ['BREAK_BOND', '*2', 1, '*3'], ['FORM_BOND', '*1', 1, '*3'], @@ -19,14 +20,14 @@ boundaryAtoms = ["*1", "*2"] entry( - index = 1, + index = 0, label = "RnH", group = "OR{R2Hall, R3Hall, R4Hall, R5Hall, R6Hall, R7Hall, R8Hall}", kinetics = None, ) entry( - index = 2, + index = 1, label = "Y_rad_out", group = """ @@ -36,7 +37,7 @@ ) entry( - index = 3, + index = 2, label = "XH_out", group = """ @@ -47,14 +48,14 @@ ) entry( - index = 4, + index = 3, label = "R2Hall", group = "OR{R2H}", kinetics = None, ) entry( - index = 5, + index = 4, label = "R2H", group = """ @@ -66,7 +67,7 @@ ) entry( - index = 6, + index = 5, label = "R2H_S", group = """ @@ -78,7 +79,7 @@ ) entry( - index = 7, + index = 6, label = "R2H_S_cy3", group = """ @@ -91,7 +92,7 @@ ) entry( - index = 8, + index = 7, label = "R2H_S_cy4", group = """ @@ -105,7 +106,7 @@ ) entry( - index = 9, + index = 8, label = "R2H_S_cy5", group = """ @@ -119,6 +120,26 @@ kinetics = None, ) +entry( + index = 9, + label = "R2H_S_cys2_5_7", + group = +""" +1 *1 R!H u1 {2,S} {6,[S,D,B]} {7,[S,D,B]} +2 *2 R!H u0 {1,S} {3,S} {4,[S,D,B]} +3 *3 H u0 {2,S} +4 R!H u0 {2,[S,D,B]} {5,[S,D,B]} +5 R!H u0 {4,[S,D,B]} {6,[S,D,B]} +6 R!H u0 {1,[S,D,B]} {5,[S,D,B]} {11,[S,D,B]} +7 R!H u0 {1,[S,D,B]} {8,[S,D,B]} +8 R!H u0 {7,[S,D,B]} {9,[S,D,B]} +9 R!H u0 {8,[S,D,B]} {10,[S,D,B]} +10 R!H u0 {9,[S,D,B]} {11,[S,D,B]} +11 R!H u0 {6,[S,D,B]} {10,[S,D,B]} +""", + kinetics = None, +) + entry( index = 10, label = "R2H_D", @@ -126,7 +147,7 @@ """ 1 *1 R!H u1 {2,D} 2 *2 R!H u0 {1,D} {3,S} -3 *3 H u0 {2,S} +3 *3 H u0 {2,S} """, kinetics = None, ) @@ -138,7 +159,7 @@ """ 1 *1 R!H u1 {2,B} 2 *2 R!H u0 {1,B} {3,S} -3 *3 H u0 {2,S} +3 *3 H u0 {2,S} """, kinetics = None, ) @@ -210,216 +231,216 @@ entry( index = 17, - label = "R3H_SS_2Cd", + label = "R3H_SS_12cy3", group = """ -1 *1 R!H u1 {2,S} -2 *4 Cd u0 {1,S} {3,S} +1 *1 R!H u1 {2,S} {5,[S,D,B]} +2 *4 R!H u0 {1,S} {3,S} {5,[S,D,B]} 3 *2 R!H u0 {2,S} {4,S} 4 *3 H u0 {3,S} +5 R!H u0 {1,[S,D,B]} {2,[S,D,B]} """, kinetics = None, ) entry( index = 18, - label = "R3H_SS_O", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 O2s u0 {1,S} {3,S} -3 *2 R!H u0 {2,S} {4,S} -4 *3 H u0 {3,S} -""", - kinetics = None, -) - -entry( - index = 17, - label = "R3H_SS_Cs", + label = "R3H_SS_23cy3", group = """ 1 *1 R!H u1 {2,S} -2 *4 Cs u0 {1,S} {3,S} -3 *2 R!H u0 {2,S} {4,S} +2 *4 R!H u0 {1,S} {3,S} {5,[S,D,B]} +3 *2 R!H u0 {2,S} {4,S} {5,[S,D,B]} 4 *3 H u0 {3,S} +5 R!H u0 {2,[S,D,B]} {3,[S,D,B]} """, kinetics = None, ) entry( index = 19, - label = "R3H_SS_S", + label = "R3H_SS_13cy4", group = """ -1 *1 R!H u1 {2,S} -2 *4 S2s u0 {1,S} {3,S} -3 *2 R!H u0 {2,S} {4,S} +1 *1 R!H u1 {2,S} {5,[S,D,B]} +2 *4 R!H u0 {1,S} {3,S} +3 *2 R!H u0 {2,S} {4,S} {5,[S,D,B]} 4 *3 H u0 {3,S} +5 *5 R!H u0 {1,[S,D,B]} {3,[S,D,B]} """, kinetics = None, ) entry( index = 20, - label = "R3H_SS_12cy3", + label = "R3H_SS_12cy4", group = """ -1 *1 R!H u1 {2,S} {5,[S,D,B]} +1 *1 R!H u1 {2,S} {6,[S,D,B]} 2 *4 R!H u0 {1,S} {3,S} {5,[S,D,B]} 3 *2 R!H u0 {2,S} {4,S} 4 *3 H u0 {3,S} -5 R!H u0 {1,[S,D,B]} {2,[S,D,B]} +5 R!H u0 {2,[S,D,B]} {6,[S,D,B]} +6 R!H u0 {1,[S,D,B]} {5,[S,D,B]} """, kinetics = None, ) entry( index = 21, - label = "R3H_SS_23cy3", + label = "R3H_SS_23cy4", group = """ 1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} {5,[S,D,B]} +2 *4 R!H u0 {1,S} {3,S} {6,[S,D,B]} 3 *2 R!H u0 {2,S} {4,S} {5,[S,D,B]} 4 *3 H u0 {3,S} -5 R!H u0 {2,[S,D,B]} {3,[S,D,B]} +5 R!H u0 {3,[S,D,B]} {6,[S,D,B]} +6 R!H u0 {2,[S,D,B]} {5,[S,D,B]} """, kinetics = None, ) entry( index = 22, - label = "R3H_SS_13cy4", + label = "R3H_SS_13cy5", group = """ -1 *1 R!H u1 {2,S} {5,[S,D,B]} +1 *1 R!H u1 {2,S} {6,[S,D,B]} 2 *4 R!H u0 {1,S} {3,S} 3 *2 R!H u0 {2,S} {4,S} {5,[S,D,B]} 4 *3 H u0 {3,S} -5 *5 R!H u0 {1,[S,D,B]} {3,[S,D,B]} +5 R!H u0 {3,[S,D,B]} {6,[S,D,B]} +6 R!H u0 {1,[S,D,B]} {5,[S,D,B]} """, kinetics = None, ) entry( index = 23, - label = "R3H_SS_12cy4", + label = "R3H_SS_12cy5", group = """ -1 *1 R!H u1 {2,S} {6,[S,D,B]} +1 *1 R!H u1 {2,S} {7,[S,D,B]} 2 *4 R!H u0 {1,S} {3,S} {5,[S,D,B]} 3 *2 R!H u0 {2,S} {4,S} 4 *3 H u0 {3,S} 5 R!H u0 {2,[S,D,B]} {6,[S,D,B]} -6 R!H u0 {1,[S,D,B]} {5,[S,D,B]} +6 R!H u0 {5,[S,D,B]} {7,[S,D,B]} +7 R!H u0 {1,[S,D,B]} {6,[S,D,B]} """, kinetics = None, ) entry( index = 24, - label = "R3H_SS_23cy4", + label = "R3H_SS_23cy5", group = """ 1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} {6,[S,D,B]} +2 *4 R!H u0 {1,S} {3,S} {7,[S,D,B]} 3 *2 R!H u0 {2,S} {4,S} {5,[S,D,B]} 4 *3 H u0 {3,S} 5 R!H u0 {3,[S,D,B]} {6,[S,D,B]} -6 R!H u0 {2,[S,D,B]} {5,[S,D,B]} +6 R!H u0 {5,[S,D,B]} {7,[S,D,B]} +7 R!H u0 {2,[S,D,B]} {6,[S,D,B]} """, kinetics = None, ) entry( index = 25, - label = "R3H_SS_13cy5", + label = "R3H_SS_2Cd", group = """ -1 *1 R!H u1 {2,S} {6,[S,D,B]} -2 *4 R!H u0 {1,S} {3,S} -3 *2 R!H u0 {2,S} {4,S} {5,[S,D,B]} +1 *1 R!H u1 {2,S} +2 *4 Cd u0 {1,S} {3,S} +3 *2 R!H u0 {2,S} {4,S} 4 *3 H u0 {3,S} -5 R!H u0 {3,[S,D,B]} {6,[S,D,B]} -6 R!H u0 {1,[S,D,B]} {5,[S,D,B]} """, kinetics = None, ) entry( index = 26, - label = "R3H_SS_12cy5", + label = "R3H_SS_O", group = """ -1 *1 R!H u1 {2,S} {7,[S,D,B]} -2 *4 R!H u0 {1,S} {3,S} {5,[S,D,B]} +1 *1 R!H u1 {2,S} +2 *4 O2s u0 {1,S} {3,S} 3 *2 R!H u0 {2,S} {4,S} 4 *3 H u0 {3,S} -5 R!H u0 {2,[S,D,B]} {6,[S,D,B]} -6 R!H u0 {5,[S,D,B]} {7,[S,D,B]} -7 R!H u0 {1,[S,D,B]} {6,[S,D,B]} """, kinetics = None, ) entry( index = 27, - label = "R3H_SS_23cy5", + label = "R3H_SS_Cs", group = """ 1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} {7,[S,D,B]} -3 *2 R!H u0 {2,S} {4,S} {5,[S,D,B]} +2 *4 Cs u0 {1,S} {3,S} +3 *2 R!H u0 {2,S} {4,S} 4 *3 H u0 {3,S} -5 R!H u0 {3,[S,D,B]} {6,[S,D,B]} -6 R!H u0 {5,[S,D,B]} {7,[S,D,B]} -7 R!H u0 {2,[S,D,B]} {6,[S,D,B]} """, kinetics = None, ) entry( index = 28, + label = "R3H_SS_S", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 S2s u0 {1,S} {3,S} +3 *2 R!H u0 {2,S} {4,S} +4 *3 H u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 29, label = "R3H_SD", group = """ 1 *1 R!H u1 {2,S} 2 *4 Cd u0 {1,S} {3,D} -3 *2 R!H u0 {2,D} {4,S} +3 *2 R!H u0 {2,D} {4,S} 4 *3 H u0 {3,S} """, kinetics = None, ) entry( - index = 29, + index = 30, label = "R3H_ST", group = """ 1 *1 R!H u1 {2,S} 2 *4 Ct u0 {1,S} {3,T} -3 *2 R!H u0 {2,T} {4,S} +3 *2 R!H u0 {2,T} {4,S} 4 *3 H u0 {3,S} """, kinetics = None, ) entry( - index = 30, + index = 31, label = "R3H_SB", group = """ 1 *1 R!H u1 {2,S} 2 *4 Cb u0 {1,S} {3,B} -3 *2 R!H u0 {2,B} {4,S} +3 *2 R!H u0 {2,B} {4,S} 4 *3 H u0 {3,S} """, kinetics = None, ) entry( - index = 31, + index = 32, label = "R3H_MS", group = """ @@ -431,13 +452,12 @@ kinetics = None, ) - entry( - index = 32, + index = 33, label = "R3H_DS", group = """ -1 *1 R!H u1 {2,D} +1 *1 R!H u1 {2,D} 2 *4 Cd u0 {1,D} {3,S} 3 *2 R!H u0 {2,S} {4,S} 4 *3 H u0 {3,S} @@ -446,11 +466,31 @@ ) entry( - index = 33, + index = 34, + label = "R3H_DS_benzofulvenyl", + group = +""" +1 Cb u0 {2,B} {3,S} {4,B} +2 Cb u0 {1,B} {5,B} {6,S} +3 *4 Cd u0 {1,S} {7,S} {10,D} +4 Cb u0 {1,B} {8,B} +5 Cb u0 {2,B} {9,B} +6 Cd u0 {2,S} {7,D} +7 *2 R!H u0 {3,S} {6,D} {11,S} +8 Cb u0 {4,B} {9,B} +9 Cb u0 {5,B} {8,B} +10 *1 R!H u1 {3,D} +11 *3 H u0 {7,S} +""", + kinetics = None, +) + +entry( + index = 35, label = "R3H_TS", group = """ -1 *1 R!H u1 {2,T} +1 *1 R!H u1 {2,T} 2 *4 Ct u0 {1,T} {3,S} 3 *2 R!H u0 {2,S} {4,S} 4 *3 H u0 {3,S} @@ -459,11 +499,11 @@ ) entry( - index = 34, + index = 36, label = "R3H_BS", group = """ -1 *1 R!H u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cb u0 {1,B} {3,S} 3 *2 R!H u0 {2,S} {4,S} 4 *3 H u0 {3,S} @@ -472,20 +512,20 @@ ) entry( - index = 35, + index = 37, label = "R3H_BB", group = """ -1 *1 R!H u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cbf u0 {1,B} {3,B} -3 *2 R!H u0 {2,B} {4,S} +3 *2 R!H u0 {2,B} {4,S} 4 *3 H u0 {3,S} """, kinetics = None, ) entry( - index = 36, + index = 38, label = "R4Hall", group = """ @@ -499,7 +539,7 @@ ) entry( - index = 37, + index = 39, label = "R4HJ_1", group = """ @@ -513,7 +553,7 @@ ) entry( - index = 38, + index = 40, label = "R4HJ_2", group = """ @@ -527,7 +567,7 @@ ) entry( - index = 39, + index = 41, label = "R4H", group = """ @@ -541,7 +581,7 @@ ) entry( - index = 40, + index = 42, label = "R4H_RSR", group = """ @@ -555,7 +595,7 @@ ) entry( - index = 41, + index = 43, label = "R4H_RSS", group = """ @@ -569,7 +609,7 @@ ) entry( - index = 42, + index = 44, label = "R4H_SSS", group = """ @@ -583,84 +623,114 @@ ) entry( - index = 43, + index = 45, + label = "R4H_SS(Cd)S", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *5 R!H u0 {2,S} {4,S} {6,D} +4 *2 R!H u0 {3,S} {5,S} +5 *3 H u0 {4,S} +6 Cd u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 46, + label = "R4H_S(Cd)SS", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} {6,D} +3 *5 R!H u0 {2,S} {4,S} +4 *2 R!H u0 {3,S} {5,S} +5 *3 H u0 {4,S} +6 Cd u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 47, label = "R4H_SSS_SCs", group = """ 1 *1 R!H u1 {2,S} 2 *4 S2s u0 {1,S} {3,S} -3 *5 Cs u0 {2,S} {4,S} +3 *5 Cs u0 {2,S} {4,S} 4 *2 R!H u0 {3,S} {5,S} -5 *3 H u0 {4,S} +5 *3 H u0 {4,S} """, kinetics = None, ) entry( - index = 44, + index = 48, label = "R4H_SSS_CsS", group = """ 1 *1 R!H u1 {2,S} -2 *4 Cs u0 {1,S} {3,S} +2 *4 Cs u0 {1,S} {3,S} 3 *5 S2s u0 {2,S} {4,S} 4 *2 R!H u0 {3,S} {5,S} -5 *3 H u0 {4,S} +5 *3 H u0 {4,S} """, kinetics = None, ) entry( - index = 45, + index = 49, label = "R4H_SSS_OCs", group = """ 1 *1 R!H u1 {2,S} 2 *4 O2s u0 {1,S} {3,S} -3 *5 Cs u0 {2,S} {4,S} +3 *5 Cs u0 {2,S} {4,S} 4 *2 R!H u0 {3,S} {5,S} -5 *3 H u0 {4,S} +5 *3 H u0 {4,S} """, kinetics = None, ) entry( - index = 46, + index = 50, label = "R4H_SSS_O(Cs)Cs", group = """ 1 *1 R!H u1 {2,S} 2 *4 O2s u0 {1,S} {3,S} -3 *5 Cs u0 {2,S} {4,S} {6,S} +3 *5 Cs u0 {2,S} {4,S} {6,S} 4 *2 R!H u0 {3,S} {5,S} -5 *3 H u0 {4,S} -6 Cs u0 {3,S} +5 *3 H u0 {4,S} +6 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 47, + index = 51, label = "R4H_SSS_O(Cs)CsCs", group = """ 1 *1 R!H u1 {2,S} 2 *4 O2s u0 {1,S} {3,S} -3 *5 Cs u0 {2,S} {4,S} {6,S} {7,S} +3 *5 Cs u0 {2,S} {4,S} {6,S} {7,S} 4 *2 R!H u0 {3,S} {5,S} -5 *3 H u0 {4,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} +5 *3 H u0 {4,S} +6 Cs u0 {3,S} +7 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 49, + index = 52, label = "R4H_DSS", group = """ -1 *1 R!H u1 {2,D} +1 *1 R!H u1 {2,D} 2 *4 Cd u0 {1,D} {3,S} 3 *5 R!H u0 {2,S} {4,S} 4 *2 R!H u0 {3,S} {5,S} @@ -670,11 +740,11 @@ ) entry( - index = 50, + index = 53, label = "R4H_TSS", group = """ -1 *1 R!H u1 {2,T} +1 *1 R!H u1 {2,T} 2 *4 Ct u0 {1,T} {3,S} 3 *5 R!H u0 {2,S} {4,S} 4 *2 R!H u0 {3,S} {5,S} @@ -684,11 +754,11 @@ ) entry( - index = 51, + index = 54, label = "R4H_BSS", group = """ -1 *1 R!H u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cb u0 {1,B} {3,S} 3 *5 R!H u0 {2,S} {4,S} 4 *2 R!H u0 {3,S} {5,S} @@ -698,217 +768,252 @@ ) entry( - index = 52, + index = 55, label = "R4H_RSD", group = """ 1 *1 R!H u1 {2,[S,D,T,B]} 2 *4 R!H u0 {1,[S,D,T,B]} {3,S} 3 *5 Cd u0 {2,S} {4,D} -4 *2 R!H u0 {3,D} {5,S} +4 *2 R!H u0 {3,D} {5,S} 5 *3 H u0 {4,S} """, kinetics = None, ) entry( - index = 53, + index = 56, label = "R4H_SSD", group = """ 1 *1 R!H u1 {2,S} 2 *4 R!H u0 {1,S} {3,S} 3 *5 Cd u0 {2,S} {4,D} -4 *2 R!H u0 {3,D} {5,S} +4 *2 R!H u0 {3,D} {5,S} 5 *3 H u0 {4,S} """, kinetics = None, ) entry( - index = 54, + index = 57, label = "R4H_DSD", group = """ 1 *1 R!H u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *5 Cd u0 {2,S} {4,D} +2 *4 Cd u0 {1,D} {3,S} +3 *5 Cd u0 {2,S} {4,D} 4 *2 R!H u0 {3,D} {5,S} -5 *3 H u0 {4,S} +5 *3 H u0 {4,S} """, kinetics = None, ) entry( - index = 55, + index = 58, label = "R4H_TSD", group = """ 1 *1 R!H u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *5 Cd u0 {2,S} {4,D} +2 *4 Ct u0 {1,T} {3,S} +3 *5 Cd u0 {2,S} {4,D} 4 *2 R!H u0 {3,D} {5,S} -5 *3 H u0 {4,S} +5 *3 H u0 {4,S} """, kinetics = None, ) entry( - index = 56, + index = 59, label = "R4H_BSD", group = """ 1 *1 R!H u1 {2,B} -2 *4 Cb u0 {1,B} {3,S} -3 *5 Cd u0 {2,S} {4,D} +2 *4 Cb u0 {1,B} {3,S} +3 *5 Cd u0 {2,S} {4,D} 4 *2 R!H u0 {3,D} {5,S} -5 *3 H u0 {4,S} +5 *3 H u0 {4,S} """, kinetics = None, ) entry( - index = 57, + index = 60, label = "R4H_RST", group = """ 1 *1 R!H u1 {2,[S,D,T,B]} 2 *4 R!H u0 {1,[S,D,T,B]} {3,S} 3 *5 Ct u0 {2,S} {4,T} -4 *2 R!H u0 {3,T} {5,S} +4 *2 R!H u0 {3,T} {5,S} 5 *3 H u0 {4,S} """, kinetics = None, ) entry( - index = 58, + index = 61, label = "R4H_SST", group = """ 1 *1 R!H u1 {2,S} 2 *4 R!H u0 {1,S} {3,S} 3 *5 Ct u0 {2,S} {4,T} -4 *2 R!H u0 {3,T} {5,S} +4 *2 R!H u0 {3,T} {5,S} 5 *3 H u0 {4,S} """, kinetics = None, ) entry( - index = 59, + index = 62, label = "R4H_DST", group = """ 1 *1 R!H u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *5 Ct u0 {2,S} {4,T} +2 *4 Cd u0 {1,D} {3,S} +3 *5 Ct u0 {2,S} {4,T} 4 *2 R!H u0 {3,T} {5,S} -5 *3 H u0 {4,S} +5 *3 H u0 {4,S} """, kinetics = None, ) entry( - index = 60, + index = 63, label = "R4H_TST", group = """ 1 *1 R!H u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *5 Ct u0 {2,S} {4,T} +2 *4 Ct u0 {1,T} {3,S} +3 *5 Ct u0 {2,S} {4,T} 4 *2 R!H u0 {3,T} {5,S} -5 *3 H u0 {4,S} +5 *3 H u0 {4,S} """, kinetics = None, ) entry( - index = 61, + index = 64, label = "R4H_BST", group = """ 1 *1 R!H u1 {2,B} -2 *4 Cb u0 {1,B} {3,S} -3 *5 Ct u0 {2,S} {4,T} +2 *4 Cb u0 {1,B} {3,S} +3 *5 Ct u0 {2,S} {4,T} 4 *2 R!H u0 {3,T} {5,S} -5 *3 H u0 {4,S} +5 *3 H u0 {4,S} """, kinetics = None, ) entry( - index = 62, + index = 65, label = "R4H_RSB", group = """ 1 *1 R!H u1 {2,[S,D,T,B]} 2 *4 R!H u0 {1,[S,D,T,B]} {3,S} 3 *5 Cb u0 {2,S} {4,B} -4 *2 R!H u0 {3,B} {5,S} +4 *2 R!H u0 {3,B} {5,S} 5 *3 H u0 {4,S} """, kinetics = None, ) entry( - index = 63, + index = 66, label = "R4H_SSB", group = """ 1 *1 R!H u1 {2,S} 2 *4 R!H u0 {1,S} {3,S} 3 *5 Cb u0 {2,S} {4,B} -4 *2 R!H u0 {3,B} {5,S} +4 *2 R!H u0 {3,B} {5,S} 5 *3 H u0 {4,S} """, kinetics = None, ) entry( - index = 64, + index = 67, label = "R4H_DSB", group = """ 1 *1 R!H u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *5 Cb u0 {2,S} {4,B} +2 *4 Cd u0 {1,D} {3,S} +3 *5 Cb u0 {2,S} {4,B} 4 *2 R!H u0 {3,B} {5,S} -5 *3 H u0 {4,S} +5 *3 H u0 {4,S} """, kinetics = None, ) entry( - index = 65, + index = 68, + label = "R4H_D(S)SB", + group = +""" +1 *1 R!H u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} {6,[S,D,B]} +3 *5 Cb u0 {2,S} {4,B} +4 *2 R!H u0 {3,B} {5,S} +5 *3 H u0 {4,S} +6 C u0 {2,[S,D,B]} +""", + kinetics = None, +) + +entry( + index = 69, + label = "R4H_DSB_benzofulvenyl", + group = +""" +1 *5 Cb u0 {2,B} {3,S} {4,B} +2 Cb u0 {1,B} {5,B} {6,S} +3 *4 Cd u0 {1,S} {7,S} {10,D} +4 *2 R!H u0 {1,B} {8,B} {11,S} +5 Cb u0 {2,B} {9,B} +6 Cd u0 {2,S} {7,D} +7 Cd u0 {3,S} {6,D} +8 Cb u0 {4,B} {9,B} +9 Cb u0 {5,B} {8,B} +10 *1 R!H u1 {3,D} +11 *3 H u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 70, label = "R4H_TSB", group = """ 1 *1 R!H u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *5 Cb u0 {2,S} {4,B} +2 *4 Ct u0 {1,T} {3,S} +3 *5 Cb u0 {2,S} {4,B} 4 *2 R!H u0 {3,B} {5,S} -5 *3 H u0 {4,S} +5 *3 H u0 {4,S} """, kinetics = None, ) entry( - index = 66, + index = 71, label = "R4H_BSB", group = """ 1 *1 R!H u1 {2,B} -2 *4 Cb u0 {1,B} {3,S} -3 *5 Cb u0 {2,S} {4,B} +2 *4 Cb u0 {1,B} {3,S} +3 *5 Cb u0 {2,S} {4,B} 4 *2 R!H u0 {3,B} {5,S} -5 *3 H u0 {4,S} +5 *3 H u0 {4,S} """, kinetics = None, ) entry( - index = 67, + index = 72, label = "R4H_SMS", group = """ @@ -922,7 +1027,7 @@ ) entry( - index = 68, + index = 73, label = "R4H_SDS", group = """ @@ -936,7 +1041,7 @@ ) entry( - index = 69, + index = 74, label = "R4H_STS", group = """ @@ -950,7 +1055,7 @@ ) entry( - index = 70, + index = 75, label = "R4H_SBS", group = """ @@ -964,21 +1069,21 @@ ) entry( - index = 71, + index = 76, label = "R4H_SMM", group = """ 1 *1 R!H u1 {2,S} 2 *4 [Cb,Cd] u0 {1,S} {3,[D,B]} 3 *5 [Cbf,Cdd] u0 {2,[D,B]} {4,[D,B]} -4 *2 R!H u0 {3,[D,B]} {5,S} +4 *2 R!H u0 {3,[D,B]} {5,S} 5 *3 H u0 {4,S} """, kinetics = None, ) entry( - index = 71, + index = 77, label = "R4H_SBB", group = """ @@ -992,7 +1097,7 @@ ) entry( - index = 71, + index = 78, label = "R4H_MMS", group = """ @@ -1006,11 +1111,11 @@ ) entry( - index = 72, + index = 79, label = "R4H_BBS", group = """ -1 *1 R!H u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cbf u0 {1,B} {3,B} 3 *5 Cb u0 {2,B} {4,S} 4 *2 R!H u0 {3,S} {5,S} @@ -1020,14 +1125,14 @@ ) entry( - index = 73, + index = 80, label = "R4H_BBB", group = """ -1 *1 R!H u1 {2,B} {15,B} +1 *1 R!H u1 {2,B} {15,B} 2 *4 Cbf u0 {1,B} {3,B} {12,B} 3 *5 Cbf u0 {2,B} {4,B} {9,B} -4 *2 R!H u0 {3,B} {5,S} {6,B} +4 *2 R!H u0 {3,B} {5,S} {6,B} 5 *3 H u0 {4,S} 6 [Cb,Cbf] u0 {4,B} {7,B} 7 [Cb,Cbf] u0 {6,B} {8,B} @@ -1044,7 +1149,7 @@ ) entry( - index = 74, + index = 81, label = "R5Hall", group = """ @@ -1059,7 +1164,7 @@ ) entry( - index = 75, + index = 82, label = "R5HJ_1", group = """ @@ -1074,7 +1179,7 @@ ) entry( - index = 76, + index = 83, label = "R5HJ_2", group = """ @@ -1089,7 +1194,7 @@ ) entry( - index = 77, + index = 84, label = "R5HJ_3", group = """ @@ -1104,7 +1209,7 @@ ) entry( - index = 78, + index = 85, label = "R5H", group = """ @@ -1119,7 +1224,7 @@ ) entry( - index = 79, + index = 86, label = "R5H_RSSR", group = """ @@ -1134,7 +1239,7 @@ ) entry( - index = 80, + index = 87, label = "R5H_SSSR", group = """ @@ -1149,7 +1254,7 @@ ) entry( - index = 81, + index = 88, label = "R5H_SSSS", group = """ @@ -1164,182 +1269,214 @@ ) entry( - index = 82, + index = 89, label = "R5H_CCC", group = """ 1 *1 R!H u1 {2,S} -2 *4 C u0 {1,S} {3,S} -3 *6 C u0 {2,S} {4,S} -4 *5 C u0 {3,S} {5,S} +2 *4 C u0 {1,S} {3,S} +3 *6 C u0 {2,S} {4,S} +4 *5 C u0 {3,S} {5,S} 5 *2 R!H u0 {4,S} {6,S} -6 *3 H u0 {5,S} +6 *3 H u0 {5,S} """, kinetics = None, ) entry( - index = 266, + index = 90, + label = "R5H_CCC(Cd)", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 C u0 {1,S} {3,S} +3 *6 C u0 {2,S} {4,S} +4 *5 C u0 {3,S} {5,S} {7,D} +5 *2 R!H u0 {4,S} {6,S} +6 *3 H u0 {5,S} +7 Cd u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 91, + label = "R5H_C(Cd)CC", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 C u0 {1,S} {3,S} {7,D} +3 *6 C u0 {2,S} {4,S} +4 *5 C u0 {3,S} {5,S} +5 *2 R!H u0 {4,S} {6,S} +6 *3 H u0 {5,S} +7 Cd u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 92, label = "R5H_CCC_O", group = """ -1 *1 R!H u1 {2,S} -2 *4 C u0 {1,S} {3,S} -3 *6 C u0 {2,S} {4,S} -4 *5 C u0 {3,S} {5,S} +1 *1 R!H u1 {2,S} +2 *4 C u0 {1,S} {3,S} +3 *6 C u0 {2,S} {4,S} +4 *5 C u0 {3,S} {5,S} 5 *2 R!H u0 {4,S} {6,S} {7,D} -6 *3 H u0 {5,S} +6 *3 H u0 {5,S} 7 O2d u0 {5,D} """, kinetics = None, ) entry( - index = 267, + index = 93, label = "R5H_CC(O2d)CC", group = """ -1 *1 R!H u1 {2,S} -2 *4 C u0 {1,S} {3,S} -3 *6 C u0 {2,S} {4,S} -4 *5 CO u0 {3,S} {5,S} {7,D} -5 *2 R!H u0 {4,S} {6,S} -6 *3 H u0 {5,S} +1 *1 R!H u1 {2,S} +2 *4 C u0 {1,S} {3,S} +3 *6 C u0 {2,S} {4,S} +4 *5 CO u0 {3,S} {5,S} {7,D} +5 *2 R!H u0 {4,S} {6,S} +6 *3 H u0 {5,S} 7 O2d u0 {4,D} """, kinetics = None, ) entry( - index = 268, + index = 94, label = "R5H_CCC(O2d)C", group = """ -1 *1 R!H u1 {2,S} -2 *4 C u0 {1,S} {3,S} -3 *6 CO u0 {2,S} {4,S} {7,D} -4 *5 C u0 {3,S} {5,S} -5 *2 R!H u0 {4,S} {6,S} -6 *3 H u0 {5,S} +1 *1 R!H u1 {2,S} +2 *4 C u0 {1,S} {3,S} +3 *6 CO u0 {2,S} {4,S} {7,D} +4 *5 C u0 {3,S} {5,S} +5 *2 R!H u0 {4,S} {6,S} +6 *3 H u0 {5,S} 7 O2d u0 {3,D} """, kinetics = None, ) entry( - index = 269, + index = 95, label = "R5H_CCCC(O2d)", group = """ -1 *1 R!H u1 {2,S} -2 *4 CO u0 {1,S} {3,S} {7,D} -3 *6 C u0 {2,S} {4,S} -4 *5 C u0 {3,S} {5,S} -5 *2 R!H u0 {4,S} {6,S} -6 *3 H u0 {5,S} +1 *1 R!H u1 {2,S} +2 *4 CO u0 {1,S} {3,S} {7,D} +3 *6 C u0 {2,S} {4,S} +4 *5 C u0 {3,S} {5,S} +5 *2 R!H u0 {4,S} {6,S} +6 *3 H u0 {5,S} 7 O2d u0 {2,D} """, kinetics = None, ) entry( - index = 83, + index = 96, label = "R5H_SSSS_CsCsS", group = """ 1 *1 R!H u1 {2,S} -2 *4 Cs u0 {1,S} {3,S} -3 *6 Cs u0 {2,S} {4,S} +2 *4 Cs u0 {1,S} {3,S} +3 *6 Cs u0 {2,S} {4,S} 4 *5 S2s u0 {3,S} {5,S} 5 *2 R!H u0 {4,S} {6,S} -6 *3 H u0 {5,S} +6 *3 H u0 {5,S} """, kinetics = None, ) entry( - index = 84, + index = 97, label = "R5H_SSSS_OCC", group = """ 1 *1 R!H u1 {2,S} 2 *4 O2s u0 {1,S} {3,S} -3 *6 Cs u0 {2,S} {4,S} -4 *5 Cs u0 {3,S} {5,S} +3 *6 Cs u0 {2,S} {4,S} +4 *5 Cs u0 {3,S} {5,S} 5 *2 R!H u0 {4,S} {6,S} -6 *3 H u0 {5,S} +6 *3 H u0 {5,S} """, kinetics = None, ) entry( - index = 85, + index = 98, label = "R5H_SSSS_OCC_C", group = """ 1 *1 R!H u1 {2,S} 2 *4 O2s u0 {1,S} {3,S} -3 *6 Cs u0 {2,S} {4,S} {7,S} -4 *5 Cs u0 {3,S} {5,S} +3 *6 Cs u0 {2,S} {4,S} {7,S} +4 *5 Cs u0 {3,S} {5,S} 5 *2 R!H u0 {4,S} {6,S} -6 *3 H u0 {5,S} -7 Cs u0 {3,S} +6 *3 H u0 {5,S} +7 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 86, + index = 99, label = "R5H_SSSS_OCC_CC", group = """ 1 *1 R!H u1 {2,S} 2 *4 O2s u0 {1,S} {3,S} -3 *6 Cs u0 {2,S} {4,S} {7,S} {8,S} -4 *5 Cs u0 {3,S} {5,S} +3 *6 Cs u0 {2,S} {4,S} {7,S} {8,S} +4 *5 Cs u0 {3,S} {5,S} 5 *2 R!H u0 {4,S} {6,S} -6 *3 H u0 {5,S} -7 Cs u0 {3,S} -8 Cs u0 {3,S} +6 *3 H u0 {5,S} +7 Cs u0 {3,S} +8 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 87, + index = 100, label = "R5H_SSSS_OCs(Cs/Cs)", group = """ 1 *1 R!H u1 {2,S} 2 *4 O2s u0 {1,S} {3,S} -3 *6 Cs u0 {2,S} {4,S} -4 *5 Cs u0 {3,S} {5,S} {7,S} +3 *6 Cs u0 {2,S} {4,S} +4 *5 Cs u0 {3,S} {5,S} {7,S} 5 *2 R!H u0 {4,S} {6,S} -6 *3 H u0 {5,S} -7 Cs u0 {4,S} +6 *3 H u0 {5,S} +7 Cs u0 {4,S} """, kinetics = None, ) entry( - index = 88, + index = 101, label = "R5H_SSSS_OCs(Cs/Cs/Cs)", group = """ 1 *1 R!H u1 {2,S} 2 *4 O2s u0 {1,S} {3,S} -3 *6 Cs u0 {2,S} {4,S} -4 *5 Cs u0 {3,S} {5,S} {7,S} {8,S} +3 *6 Cs u0 {2,S} {4,S} +4 *5 Cs u0 {3,S} {5,S} {7,S} {8,S} 5 *2 R!H u0 {4,S} {6,S} -6 *3 H u0 {5,S} -7 Cs u0 {4,S} -8 Cs u0 {4,S} +6 *3 H u0 {5,S} +7 Cs u0 {4,S} +8 Cs u0 {4,S} """, kinetics = None, ) entry( - index = 89, + index = 102, label = "R5H_SSSD", group = """ @@ -1347,14 +1484,14 @@ 2 *4 R!H u0 {1,S} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *5 Cd u0 {3,S} {5,D} -5 *2 R!H u0 {4,D} {6,S} +5 *2 R!H u0 {4,D} {6,S} 6 *3 H u0 {5,S} """, kinetics = None, ) entry( - index = 90, + index = 103, label = "R5H_SSST", group = """ @@ -1362,14 +1499,14 @@ 2 *4 R!H u0 {1,S} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *5 Ct u0 {3,S} {5,T} -5 *2 R!H u0 {4,T} {6,S} +5 *2 R!H u0 {4,T} {6,S} 6 *3 H u0 {5,S} """, kinetics = None, ) entry( - index = 91, + index = 104, label = "R5H_SSSB", group = """ @@ -1377,18 +1514,18 @@ 2 *4 R!H u0 {1,S} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *5 Cb u0 {3,S} {5,B} -5 *2 R!H u0 {4,B} {6,S} +5 *2 R!H u0 {4,B} {6,S} 6 *3 H u0 {5,S} """, kinetics = None, ) entry( - index = 92, + index = 105, label = "R5H_DSSR", group = """ -1 *1 R!H u1 {2,D} +1 *1 R!H u1 {2,D} 2 *4 Cd u0 {1,D} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *5 R!H u0 {3,S} {5,[S,D,T,B]} @@ -1399,11 +1536,11 @@ ) entry( - index = 93, + index = 106, label = "R5H_DSSS", group = """ -1 *1 R!H u1 {2,D} +1 *1 R!H u1 {2,D} 2 *4 Cd u0 {1,D} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *5 R!H u0 {3,S} {5,S} @@ -1414,56 +1551,56 @@ ) entry( - index = 94, + index = 107, label = "R5H_DSSD", group = """ -1 *1 R!H u1 {2,D} +1 *1 R!H u1 {2,D} 2 *4 Cd u0 {1,D} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *5 Cd u0 {3,S} {5,D} -5 *2 R!H u0 {4,D} {6,S} +5 *2 R!H u0 {4,D} {6,S} 6 *3 H u0 {5,S} """, kinetics = None, ) entry( - index = 95, + index = 108, label = "R5H_DSST", group = """ -1 *1 R!H u1 {2,D} +1 *1 R!H u1 {2,D} 2 *4 Cd u0 {1,D} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *5 Ct u0 {3,S} {5,T} -5 *2 R!H u0 {4,T} {6,S} +5 *2 R!H u0 {4,T} {6,S} 6 *3 H u0 {5,S} """, kinetics = None, ) entry( - index = 96, + index = 109, label = "R5H_DSSB", group = """ -1 *1 R!H u1 {2,D} +1 *1 R!H u1 {2,D} 2 *4 Cd u0 {1,D} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *5 Cb u0 {3,S} {5,B} -5 *2 R!H u0 {4,B} {6,S} +5 *2 R!H u0 {4,B} {6,S} 6 *3 H u0 {5,S} """, kinetics = None, ) entry( - index = 97, + index = 110, label = "R5H_TSSR", group = """ -1 *1 R!H u1 {2,T} +1 *1 R!H u1 {2,T} 2 *4 Ct u0 {1,T} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *5 R!H u0 {3,S} {5,[S,D,T,B]} @@ -1474,11 +1611,11 @@ ) entry( - index = 98, + index = 111, label = "R5H_TSSS", group = """ -1 *1 R!H u1 {2,T} +1 *1 R!H u1 {2,T} 2 *4 Ct u0 {1,T} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *5 R!H u0 {3,S} {5,S} @@ -1489,56 +1626,56 @@ ) entry( - index = 99, + index = 112, label = "R5H_TSSD", group = """ -1 *1 R!H u1 {2,T} +1 *1 R!H u1 {2,T} 2 *4 Ct u0 {1,T} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *5 Cd u0 {3,S} {5,D} -5 *2 R!H u0 {4,D} {6,S} +5 *2 R!H u0 {4,D} {6,S} 6 *3 H u0 {5,S} """, kinetics = None, ) entry( - index = 100, + index = 113, label = "R5H_TSST", group = """ -1 *1 R!H u1 {2,T} +1 *1 R!H u1 {2,T} 2 *4 Ct u0 {1,T} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *5 Ct u0 {3,S} {5,T} -5 *2 R!H u0 {4,T} {6,S} +5 *2 R!H u0 {4,T} {6,S} 6 *3 H u0 {5,S} """, kinetics = None, ) entry( - index = 101, + index = 114, label = "R5H_TSSB", group = """ -1 *1 R!H u1 {2,T} +1 *1 R!H u1 {2,T} 2 *4 Ct u0 {1,T} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *5 Cb u0 {3,S} {5,B} -5 *2 R!H u0 {4,B} {6,S} +5 *2 R!H u0 {4,B} {6,S} 6 *3 H u0 {5,S} """, kinetics = None, ) entry( - index = 102, + index = 115, label = "R5H_BSSR", group = """ -1 *1 R!H u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cb u0 {1,B} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *5 R!H u0 {3,S} {5,[S,D,T,B]} @@ -1549,11 +1686,11 @@ ) entry( - index = 103, + index = 116, label = "R5H_BSSS", group = """ -1 *1 R!H u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cb u0 {1,B} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *5 R!H u0 {3,S} {5,S} @@ -1564,52 +1701,52 @@ ) entry( - index = 104, + index = 117, label = "R5H_BSSD", group = """ -1 *1 R!H u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cb u0 {1,B} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *5 Cd u0 {3,S} {5,D} -5 *2 R!H u0 {4,D} {6,S} +5 *2 R!H u0 {4,D} {6,S} 6 *3 H u0 {5,S} """, kinetics = None, ) entry( - index = 105, + index = 118, label = "R5H_BSST", group = """ -1 *1 R!H u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cb u0 {1,B} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *5 Ct u0 {3,S} {5,T} -5 *2 R!H u0 {4,T} {6,S} +5 *2 R!H u0 {4,T} {6,S} 6 *3 H u0 {5,S} """, kinetics = None, ) entry( - index = 106, + index = 119, label = "R5H_BSSB", group = """ -1 *1 R!H u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cb u0 {1,B} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *5 Cb u0 {3,S} {5,B} -5 *2 R!H u0 {4,B} {6,S} +5 *2 R!H u0 {4,B} {6,S} 6 *3 H u0 {5,S} """, kinetics = None, ) entry( - index = 107, + index = 120, label = "R5H_RSMS", group = """ @@ -1624,7 +1761,7 @@ ) entry( - index = 108, + index = 121, label = "R5H_SSMS", group = """ @@ -1639,11 +1776,27 @@ ) entry( - index = 109, + index = 122, + label = "R5H_SS(D)MS", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} {7,D} +3 *6 R!H u0 {2,S} {4,[D,T,B]} +4 *5 R!H u0 {3,[D,T,B]} {5,S} +5 *2 R!H u0 {4,S} {6,S} +6 *3 H u0 {5,S} +7 Cd u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 123, label = "R5H_DSMS", group = """ -1 *1 R!H u1 {2,D} +1 *1 R!H u1 {2,D} 2 *4 Cd u0 {1,D} {3,S} 3 *6 R!H u0 {2,S} {4,[D,T,B]} 4 *5 R!H u0 {3,[D,T,B]} {5,S} @@ -1654,11 +1807,11 @@ ) entry( - index = 110, + index = 124, label = "R5H_TSMS", group = """ -1 *1 R!H u1 {2,T} +1 *1 R!H u1 {2,T} 2 *4 Ct u0 {1,T} {3,S} 3 *6 R!H u0 {2,S} {4,[D,T,B]} 4 *5 R!H u0 {3,[D,T,B]} {5,S} @@ -1669,11 +1822,11 @@ ) entry( - index = 111, + index = 125, label = "R5H_BSMS", group = """ -1 *1 R!H u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cb u0 {1,B} {3,S} 3 *6 R!H u0 {2,S} {4,[D,T,B]} 4 *5 R!H u0 {3,[D,T,B]} {5,S} @@ -1684,7 +1837,7 @@ ) entry( - index = 112, + index = 126, label = "R5H_SMSR", group = """ @@ -1699,7 +1852,7 @@ ) entry( - index = 113, + index = 127, label = "R5H_SMSS", group = """ @@ -1714,7 +1867,7 @@ ) entry( - index = 114, + index = 128, label = "R5H_SMSD", group = """ @@ -1722,14 +1875,14 @@ 2 *4 R!H u0 {1,S} {3,[D,T,B]} 3 *6 R!H u0 {2,[D,T,B]} {4,S} 4 *5 Cd u0 {3,S} {5,D} -5 *2 R!H u0 {4,D} {6,S} +5 *2 R!H u0 {4,D} {6,S} 6 *3 H u0 {5,S} """, kinetics = None, ) entry( - index = 115, + index = 129, label = "R5H_SMST", group = """ @@ -1737,14 +1890,14 @@ 2 *4 R!H u0 {1,S} {3,[D,T,B]} 3 *6 R!H u0 {2,[D,T,B]} {4,S} 4 *5 Ct u0 {3,S} {5,T} -5 *2 R!H u0 {4,T} {6,S} +5 *2 R!H u0 {4,T} {6,S} 6 *3 H u0 {5,S} """, kinetics = None, ) entry( - index = 116, + index = 130, label = "R5H_SMSB", group = """ @@ -1752,18 +1905,18 @@ 2 *4 R!H u0 {1,S} {3,[D,T,B]} 3 *6 R!H u0 {2,[D,T,B]} {4,S} 4 *5 Cb u0 {3,S} {5,B} -5 *2 R!H u0 {4,B} {6,S} +5 *2 R!H u0 {4,B} {6,S} 6 *3 H u0 {5,S} """, kinetics = None, ) entry( - index = 117, + index = 131, label = "R5H_BBSR", group = """ -1 *1 R!H u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cbf u0 {1,B} {3,B} 3 *6 Cb u0 {2,B} {4,S} 4 *5 R!H u0 {3,S} {5,[S,D,T,B]} @@ -1774,11 +1927,11 @@ ) entry( - index = 118, + index = 132, label = "R5H_BBSS", group = """ -1 *1 R!H u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cbf u0 {1,B} {3,B} 3 *6 Cb u0 {2,B} {4,S} 4 *5 R!H u0 {3,S} {5,S} @@ -1789,52 +1942,52 @@ ) entry( - index = 119, + index = 133, label = "R5H_BBSD", group = """ -1 *1 R!H u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cbf u0 {1,B} {3,B} 3 *6 Cb u0 {2,B} {4,S} 4 *5 Cd u0 {3,S} {5,D} -5 *2 R!H u0 {4,D} {6,S} +5 *2 R!H u0 {4,D} {6,S} 6 *3 H u0 {5,S} """, kinetics = None, ) entry( - index = 120, + index = 134, label = "R5H_BBST", group = """ -1 *1 R!H u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cbf u0 {1,B} {3,B} 3 *6 Cb u0 {2,B} {4,S} 4 *5 Ct u0 {3,S} {5,T} -5 *2 R!H u0 {4,T} {6,S} +5 *2 R!H u0 {4,T} {6,S} 6 *3 H u0 {5,S} """, kinetics = None, ) entry( - index = 121, + index = 135, label = "R5H_BBSB", group = """ -1 *1 R!H u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cbf u0 {1,B} {3,B} 3 *6 Cb u0 {2,B} {4,S} 4 *5 Cb u0 {3,S} {5,B} -5 *2 R!H u0 {4,B} {6,S} +5 *2 R!H u0 {4,B} {6,S} 6 *3 H u0 {5,S} """, kinetics = None, ) entry( - index = 122, + index = 136, label = "R5H_RSBB", group = """ @@ -1842,14 +1995,14 @@ 2 *4 R!H u0 {1,[S,D,T,B]} {3,S} 3 *6 Cb u0 {2,S} {4,B} 4 *5 Cbf u0 {3,B} {5,B} -5 *2 R!H u0 {4,B} {6,S} +5 *2 R!H u0 {4,B} {6,S} 6 *3 H u0 {5,S} """, kinetics = None, ) entry( - index = 123, + index = 137, label = "R5H_SSBB", group = """ @@ -1857,59 +2010,59 @@ 2 *4 R!H u0 {1,S} {3,S} 3 *6 Cb u0 {2,S} {4,B} 4 *5 Cbf u0 {3,B} {5,B} -5 *2 R!H u0 {4,B} {6,S} +5 *2 R!H u0 {4,B} {6,S} 6 *3 H u0 {5,S} """, kinetics = None, ) entry( - index = 124, + index = 138, label = "R5H_DSBB", group = """ -1 *1 R!H u1 {2,D} +1 *1 R!H u1 {2,D} 2 *4 Cd u0 {1,D} {3,S} 3 *6 Cb u0 {2,S} {4,B} 4 *5 Cbf u0 {3,B} {5,B} -5 *2 R!H u0 {4,B} {6,S} +5 *2 R!H u0 {4,B} {6,S} 6 *3 H u0 {5,S} """, kinetics = None, ) entry( - index = 125, + index = 139, label = "R5H_TSBB", group = """ -1 *1 R!H u1 {2,T} +1 *1 R!H u1 {2,T} 2 *4 Ct u0 {1,T} {3,S} 3 *6 Cb u0 {2,S} {4,B} 4 *5 Cbf u0 {3,B} {5,B} -5 *2 R!H u0 {4,B} {6,S} +5 *2 R!H u0 {4,B} {6,S} 6 *3 H u0 {5,S} """, kinetics = None, ) entry( - index = 126, + index = 140, label = "R5H_BSBB", group = """ -1 *1 R!H u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cb u0 {1,B} {3,S} 3 *6 Cb u0 {2,S} {4,B} 4 *5 Cbf u0 {3,B} {5,B} -5 *2 R!H u0 {4,B} {6,S} +5 *2 R!H u0 {4,B} {6,S} 6 *3 H u0 {5,S} """, kinetics = None, ) entry( - index = 127, + index = 141, label = "R5H_SBBS", group = """ @@ -1924,7 +2077,7 @@ ) entry( - index = 128, + index = 142, label = "R5H_SBBB", group = """ @@ -1932,7 +2085,7 @@ 2 *4 Cb u0 {1,S} {3,B} {16,B} 3 *6 Cbf u0 {2,B} {4,B} {13,B} 4 *5 Cbf u0 {3,B} {5,B} {10,B} -5 *2 R!H u0 {4,B} {6,S} {7,B} +5 *2 R!H u0 {4,B} {6,S} {7,B} 6 *3 H u0 {5,S} 7 [Cb,Cbf] u0 {5,B} {8,B} 8 [Cb,Cbf] u0 {7,B} {9,B} @@ -1949,11 +2102,11 @@ ) entry( - index = 129, + index = 143, label = "R5H_BBBS", group = """ -1 *1 R!H u1 {2,B} {16,B} +1 *1 R!H u1 {2,B} {16,B} 2 *4 Cbf u0 {1,B} {3,B} {13,B} 3 *6 Cbf u0 {2,B} {4,B} {10,B} 4 *5 Cb u0 {3,B} {5,S} {7,B} @@ -1974,15 +2127,15 @@ ) entry( - index = 130, + index = 144, label = "R5H_BBBB", group = """ -1 *1 R!H u1 {2,B} {19,B} +1 *1 R!H u1 {2,B} {19,B} 2 *4 Cbf u0 {1,B} {3,B} {16,B} 3 *6 Cbf u0 {2,B} {4,B} {13,B} 4 *5 Cbf u0 {3,B} {5,B} {10,B} -5 *2 R!H u0 {4,B} {6,S} {7,B} +5 *2 R!H u0 {4,B} {6,S} {7,B} 6 *3 H u0 {5,S} 7 [Cb,Cbf] u0 {5,B} {8,B} 8 [Cb,Cbf] u0 {7,B} {9,B} @@ -2002,7 +2155,22 @@ ) entry( - index = 131, + index = 145, + label = "R5H_SMMS", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,[D,T,B]} +3 *6 R!H u0 {2,[D,T,B]} {4,[D,T,B]} +4 *5 R!H u0 {3,[D,T,B]} {5,S} +5 *2 R!H u0 {4,S} {6,S} +6 *3 H u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 146, label = "R6Hall", group = """ @@ -2018,7 +2186,7 @@ ) entry( - index = 132, + index = 147, label = "R6HJ_1", group = """ @@ -2034,7 +2202,7 @@ ) entry( - index = 133, + index = 148, label = "R6HJ_2", group = """ @@ -2050,7 +2218,7 @@ ) entry( - index = 134, + index = 149, label = "R6HJ_3", group = """ @@ -2066,7 +2234,7 @@ ) entry( - index = 135, + index = 150, label = "R6HJ_4", group = """ @@ -2082,7 +2250,7 @@ ) entry( - index = 136, + index = 151, label = "R6H", group = """ @@ -2098,7 +2266,7 @@ ) entry( - index = 137, + index = 152, label = "R6H_RSSSR", group = """ @@ -2114,7 +2282,7 @@ ) entry( - index = 138, + index = 153, label = "R6H_SSSSR", group = """ @@ -2130,7 +2298,7 @@ ) entry( - index = 139, + index = 154, label = "R6H_SSSSS", group = """ @@ -2146,75 +2314,109 @@ ) entry( - index = 140, + index = 155, + label = "R6H_SSSS(Cd)S", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,S} +5 *5 R!H u0 {4,S} {6,S} {8,D} +6 *2 R!H u0 {5,S} {7,S} +7 *3 H u0 {6,S} +8 Cd u0 {5,D} +""", + kinetics = None, +) + +entry( + index = 156, + label = "R6H_S(Cd)SSSS", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} {8,D} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 R!H u0 {5,S} {7,S} +7 *3 H u0 {6,S} +8 Cd u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 157, label = "R6H_SSSSS_OO", group = """ 1 *1 R!H u1 {2,S} 2 *4 O2s u0 {1,S} {3,S} -3 *6 Cs u0 {2,S} {4,S} -4 *7 Cs u0 {3,S} {5,S} -5 *5 Cs u0 {4,S} {6,S} +3 *6 Cs u0 {2,S} {4,S} +4 *7 Cs u0 {3,S} {5,S} +5 *5 Cs u0 {4,S} {6,S} 6 *2 R!H u0 {5,S} {7,S} -7 *3 H u0 {6,S} +7 *3 H u0 {6,S} """, kinetics = None, ) entry( - index = 141, + index = 158, label = "R6H_SSSSS_OO(Cs/Cs)Cs", group = """ 1 *1 R!H u1 {2,S} 2 *4 O2s u0 {1,S} {3,S} -3 *6 Cs u0 {2,S} {4,S} {8,S} -4 *7 Cs u0 {3,S} {5,S} -5 *5 Cs u0 {4,S} {6,S} +3 *6 Cs u0 {2,S} {4,S} {8,S} +4 *7 Cs u0 {3,S} {5,S} +5 *5 Cs u0 {4,S} {6,S} 6 *2 R!H u0 {5,S} {7,S} -7 *3 H u0 {6,S} -8 Cs u0 {3,S} +7 *3 H u0 {6,S} +8 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 144, + index = 159, label = "R6H_SSSSS_OO(Cs/Cs)C(Cs/Cs)", group = """ 1 *1 R!H u1 {2,S} 2 *4 O2s u0 {1,S} {3,S} -3 *6 Cs u0 {2,S} {4,S} {8,S} -4 *7 Cs u0 {3,S} {5,S} -5 *5 Cs u0 {4,S} {6,S} +3 *6 Cs u0 {2,S} {4,S} {8,S} +4 *7 Cs u0 {3,S} {5,S} +5 *5 Cs u0 {4,S} {6,S} 6 *2 R!H u0 {5,S} {7,S} {9,S} -7 *3 H u0 {6,S} -8 Cs u0 {3,S} -9 Cs u0 {6,S} +7 *3 H u0 {6,S} +8 Cs u0 {3,S} +9 Cs u0 {6,S} """, kinetics = None, ) entry( - index = 143, + index = 160, label = "R6H_SSSSS_OOCCC(Cs/Cs)", group = """ 1 *1 R!H u1 {2,S} 2 *4 O2s u0 {1,S} {3,S} -3 *6 Cs u0 {2,S} {4,S} -4 *7 Cs u0 {3,S} {5,S} -5 *5 Cs u0 {4,S} {6,S} +3 *6 Cs u0 {2,S} {4,S} +4 *7 Cs u0 {3,S} {5,S} +5 *5 Cs u0 {4,S} {6,S} 6 *2 R!H u0 {5,S} {7,S} {8,S} -7 *3 H u0 {6,S} -8 Cs u0 {6,S} +7 *3 H u0 {6,S} +8 Cs u0 {6,S} """, kinetics = None, ) entry( - index = 145, + index = 161, label = "R6H_SSSSS_bicyclopentane", group = """ @@ -2234,7 +2436,7 @@ ) entry( - index = 146, + index = 162, label = "R6H_SSSSD", group = """ @@ -2250,7 +2452,7 @@ ) entry( - index = 147, + index = 163, label = "R6H_SSSST", group = """ @@ -2266,7 +2468,7 @@ ) entry( - index = 148, + index = 164, label = "R6H_SSSSB", group = """ @@ -2282,7 +2484,7 @@ ) entry( - index = 149, + index = 165, label = "R6H_DSSSR", group = """ @@ -2298,7 +2500,7 @@ ) entry( - index = 150, + index = 166, label = "R6H_DSSSS", group = """ @@ -2314,7 +2516,7 @@ ) entry( - index = 151, + index = 167, label = "R6H_DSSSD", group = """ @@ -2330,7 +2532,7 @@ ) entry( - index = 152, + index = 168, label = "R6H_DSSST", group = """ @@ -2346,7 +2548,7 @@ ) entry( - index = 153, + index = 169, label = "R6H_DSSSB", group = """ @@ -2362,7 +2564,7 @@ ) entry( - index = 154, + index = 170, label = "R6H_TSSSR", group = """ @@ -2378,7 +2580,7 @@ ) entry( - index = 155, + index = 171, label = "R6H_TSSSS", group = """ @@ -2394,7 +2596,7 @@ ) entry( - index = 156, + index = 172, label = "R6H_TSSSD", group = """ @@ -2410,7 +2612,7 @@ ) entry( - index = 157, + index = 173, label = "R6H_TSSST", group = """ @@ -2426,7 +2628,7 @@ ) entry( - index = 158, + index = 174, label = "R6H_TSSSB", group = """ @@ -2442,7 +2644,7 @@ ) entry( - index = 159, + index = 175, label = "R6H_BSSSR", group = """ @@ -2458,7 +2660,7 @@ ) entry( - index = 160, + index = 176, label = "R6H_BSSSS", group = """ @@ -2474,7 +2676,7 @@ ) entry( - index = 161, + index = 177, label = "R6H_BSSSD", group = """ @@ -2490,7 +2692,7 @@ ) entry( - index = 162, + index = 178, label = "R6H_BSSST", group = """ @@ -2506,7 +2708,7 @@ ) entry( - index = 163, + index = 179, label = "R6H_BSSSB", group = """ @@ -2522,7 +2724,7 @@ ) entry( - index = 164, + index = 180, label = "R6H_RSSMS", group = """ @@ -2538,7 +2740,24 @@ ) entry( - index = 165, + index = 181, + label = "R6H_RS(Cd)SMS", + group = +""" +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H u0 {1,[S,D,T,B]} {3,S} {8,D} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,[D,T,B]} +5 *5 R!H u0 {4,[D,T,B]} {6,S} +6 *2 R!H u0 {5,S} {7,S} +7 *3 H u0 {6,S} +8 Cd u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 182, label = "R6H_RSMSR", group = """ @@ -2554,7 +2773,7 @@ ) entry( - index = 166, + index = 183, label = "R6H_SMSSR", group = """ @@ -2570,7 +2789,7 @@ ) entry( - index = 167, + index = 184, label = "R6H_SMSMS", group = """ @@ -2586,11 +2805,11 @@ ) entry( - index = 168, + index = 185, label = "R6H_BBSRS", group = """ -1 *1 R!H u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cbf u0 {1,B} {3,B} 3 *6 Cb u0 {2,B} {4,S} 4 *7 R!H u0 {3,S} {5,[S,D,T,B]} @@ -2602,11 +2821,11 @@ ) entry( - index = 169, + index = 186, label = "R6H_BBSSM", group = """ -1 *1 R!H u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cbf u0 {1,B} {3,B} 3 *6 Cb u0 {2,B} {4,S} 4 *7 R!H u0 {3,S} {5,S} @@ -2618,23 +2837,23 @@ ) entry( - index = 170, + index = 187, label = "R6H_BBSBB", group = """ -1 *1 R!H u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cbf u0 {1,B} {3,B} 3 *6 Cb u0 {2,B} {4,S} 4 *7 Cb u0 {3,S} {5,B} 5 *5 Cbf u0 {4,B} {6,B} -6 *2 R!H u0 {5,B} {7,S} +6 *2 R!H u0 {5,B} {7,S} 7 *3 H u0 {6,S} """, kinetics = None, ) entry( - index = 171, + index = 188, label = "R6H_SBBSR", group = """ @@ -2650,7 +2869,7 @@ ) entry( - index = 172, + index = 189, label = "R6H_RSBBS", group = """ @@ -2666,11 +2885,11 @@ ) entry( - index = 173, + index = 190, label = "R6H_BBBSR", group = """ -1 *1 R!H u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cbf u0 {1,B} {3,B} 3 *6 Cbf u0 {2,B} {4,B} 4 *7 Cb u0 {3,B} {5,S} @@ -2682,7 +2901,7 @@ ) entry( - index = 174, + index = 191, label = "R6H_SBBBS", group = """ @@ -2698,7 +2917,7 @@ ) entry( - index = 175, + index = 192, label = "R6H_RSBBB", group = """ @@ -2707,14 +2926,14 @@ 3 *6 Cb u0 {2,S} {4,B} 4 *7 Cbf u0 {3,B} {5,B} 5 *5 Cbf u0 {4,B} {6,B} -6 *2 R!H u0 {5,B} {7,S} +6 *2 R!H u0 {5,B} {7,S} 7 *3 H u0 {6,S} """, kinetics = None, ) entry( - index = 176, + index = 193, label = "R6H_SBBBB", group = """ @@ -2723,18 +2942,18 @@ 3 *6 Cbf u0 {2,B} {4,B} 4 *7 Cbf u0 {3,B} {5,B} 5 *5 Cbf u0 {4,B} {6,B} -6 *2 R!H u0 {5,B} {7,S} +6 *2 R!H u0 {5,B} {7,S} 7 *3 H u0 {6,S} """, kinetics = None, ) entry( - index = 177, + index = 194, label = "R6H_BBBBS", group = """ -1 *1 R!H u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cbf u0 {1,B} {3,B} 3 *6 Cbf u0 {2,B} {4,B} 4 *7 Cbf u0 {3,B} {5,B} @@ -2746,23 +2965,23 @@ ) entry( - index = 178, + index = 195, label = "R6H_BBBBB", group = """ -1 *1 R!H u1 {2,B} +1 *1 R!H u1 {2,B} 2 *4 Cbf u0 {1,B} {3,B} 3 *6 Cbf u0 {2,B} {4,B} 4 *7 Cbf u0 {3,B} {5,B} 5 *5 Cbf u0 {4,B} {6,B} -6 *2 R!H u0 {5,B} {7,S} +6 *2 R!H u0 {5,B} {7,S} 7 *3 H u0 {6,S} """, kinetics = None, ) entry( - index = 179, + index = 196, label = "R7Hall", group = """ @@ -2779,7 +2998,7 @@ ) entry( - index = 180, + index = 197, label = "R7HJ_1", group = """ @@ -2796,7 +3015,7 @@ ) entry( - index = 181, + index = 198, label = "R7HJ_2", group = """ @@ -2813,7 +3032,7 @@ ) entry( - index = 182, + index = 199, label = "R7HJ_3", group = """ @@ -2830,7 +3049,7 @@ ) entry( - index = 183, + index = 200, label = "R7HJ_4", group = """ @@ -2847,7 +3066,7 @@ ) entry( - index = 184, + index = 201, label = "R7HJ_5", group = """ @@ -2864,7 +3083,7 @@ ) entry( - index = 185, + index = 202, label = "R7H", group = """ @@ -2881,12 +3100,12 @@ ) entry( - index = 186, + index = 203, label = "R7H_OOCs4", group = """ -1 *1 R!H u1 {2,S} -2 *4 O2s u0 {1,S} {3,S} +1 *1 R!H u1 {2,S} +2 *4 O2s u0 {1,S} {3,S} 3 *6 R!H u0 {2,S} {4,[S,D,T,B]} 4 *7 R!H u0 {3,[S,D,T,B]} {5,[S,D,T,B]} 5 *8 R!H u0 {4,[S,D,T,B]} {6,[S,D,T,B]} @@ -2898,12 +3117,12 @@ ) entry( - index = 187, + index = 204, label = "R7H_OOCCCC(Cs/Cs)", group = """ -1 *1 R!H u1 {2,S} -2 *4 O2s u0 {1,S} {3,S} +1 *1 R!H u1 {2,S} +2 *4 O2s u0 {1,S} {3,S} 3 *6 R!H u0 {2,S} {4,[S,D,T,B]} 4 *7 R!H u0 {3,[S,D,T,B]} {5,[S,D,T,B]} 5 *8 R!H u0 {4,[S,D,T,B]} {6,[S,D,T,B]} @@ -2916,18 +3135,89 @@ ) entry( - index = 188, - label = "O_rad_out", + index = 205, + label = "R7H_SDSDSS", group = """ -1 *1 O u1 +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,D} +3 *6 R!H u0 {2,D} {4,S} +4 *7 R!H u0 {3,S} {5,D} +5 *8 R!H u0 {4,D} {6,S} +6 *5 R!H u0 {5,S} {7,S} +7 *2 R!H u0 {6,S} {8,S} +8 *3 H u0 {7,S} """, kinetics = None, ) entry( - index = 189, - label = "S_rad_out", + index = 206, + label = "R8Hall", + group = +""" +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *8 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *9 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *5 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *2 R!H u0 {7,[S,D,T,B]} {9,S} +9 *3 H u0 {8,S} +""", + kinetics = None, +) + +entry( + index = 207, + label = "R8H", + group = +""" +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H u0 {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *6 R!H u0 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H u0 {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *8 R!H u0 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 *9 R!H u0 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 *5 R!H u0 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 *2 R!H u0 {7,[S,D,T,B]} {9,S} +9 *3 H u0 {8,S} +""", + kinetics = None, +) + +entry( + index = 208, + label = "R8H_SDSDSD", + group = +""" +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,D} +3 *6 R!H u0 {2,D} {4,S} +4 *7 R!H u0 {3,S} {5,D} +5 *8 R!H u0 {4,D} {6,S} +6 *9 R!H u0 {5,S} {7,D} +7 *5 R!H u0 {6,D} {8,S} +8 *2 R!H u0 {7,S} {9,S} +9 *3 H u0 {8,S} +""", + kinetics = None, +) + +entry( + index = 209, + label = "O_rad_out", + group = +""" +1 *1 O u1 +""", + kinetics = None, +) + +entry( + index = 210, + label = "S_rad_out", group = """ 1 *1 S u1 @@ -2936,7 +3226,7 @@ ) entry( - index = 190, + index = 211, label = "Cd_rad_out", group = """ @@ -2946,7 +3236,7 @@ ) entry( - index = 190, + index = 212, label = "Cd_rad_out_double", group = """ @@ -2957,7 +3247,47 @@ ) entry( - index = 191, + index = 213, + label = "Cd_rad_out_Cd", + group = +""" +1 *1 Cd u1 {2,D} +2 Cd u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 214, + label = "Cd_rad_out_Cd_Cb", + group = +""" +1 *1 Cd u1 {2,D} +2 Cd u0 {1,D} {3,S} +3 Cb u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 215, + label = "Cd_rad_out_Cd_sec_ring", + group = +""" +1 *1 Cd u1 {2,D} +2 Cd u0 {1,D} {3,S} {7,S} +3 Cd u0 {2,S} {4,D} +4 Cd u0 {3,D} {5,S} +5 Cd u0 {4,S} {6,D} +6 Cd u0 {5,D} {7,S} +7 Cd u0 {2,S} {6,S} {8,D} +8 Cd u0 {7,D} +""", + kinetics = None, +) + +entry( + index = 216, label = "Cd_rad_out_single", group = """ @@ -2968,7 +3298,7 @@ ) entry( - index = 192, + index = 217, label = "Cd_rad_out_singleH", group = """ @@ -2979,7 +3309,7 @@ ) entry( - index = 193, + index = 218, label = "Cd_rad_out_singleNd", group = """ @@ -2990,7 +3320,18 @@ ) entry( - index = 194, + index = 219, + label = "Cd_rad_out_Cs", + group = +""" +1 *1 Cd u1 {2,S} +2 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 220, label = "Cd_rad_out_singleDe", group = """ @@ -3001,40 +3342,40 @@ ) entry( - index = 268, + index = 221, label = "Cd_rad_out_singleDe_Cb", group = """ -1 *1 Cd u1 {2,S} +1 *1 Cd u1 {2,S} 2 Cb u0 {1,S} """, kinetics = None, ) entry( - index = 292, + index = 222, label = "Cd_rad_out_singleDe_Ct", group = """ -1 *1 Cd u1 {2,S} +1 *1 Cd u1 {2,S} 2 Ct u0 {1,S} """, kinetics = None, ) entry( - index = 293, + index = 223, label = "Cd_rad_out_singleDe_Cd", group = """ -1 *1 Cd u1 {2,S} +1 *1 Cd u1 {2,S} 2 Cd u0 {1,S} """, kinetics = None, ) entry( - index = 195, + index = 224, label = "Ct_rad_out", group = """ @@ -3044,17 +3385,17 @@ ) entry( - index = 196, + index = 225, label = "Cb_rad_out", group = """ -1 *1 Cb u1 +1 *1 Cb u1 """, kinetics = None, ) entry( - index = 197, + index = 226, label = "CO_rad_out", group = """ @@ -3065,7 +3406,7 @@ ) entry( - index = 198, + index = 227, label = "CS_rad_out", group = """ @@ -3075,7 +3416,7 @@ ) entry( - index = 199, + index = 228, label = "C_rad_out_single", group = """ @@ -3087,7 +3428,7 @@ ) entry( - index = 200, + index = 229, label = "C_rad_out_2H", group = """ @@ -3099,7 +3440,7 @@ ) entry( - index = 201, + index = 230, label = "C_rad_out_1H", group = """ @@ -3111,7 +3452,7 @@ ) entry( - index = 202, + index = 231, label = "C_rad_out_H/NonDeC", group = """ @@ -3123,7 +3464,23 @@ ) entry( - index = 203, + index = 232, + label = "C_rad_out_H/Cyclopentadiene", + group = +""" +1 *1 C u1 {2,S} {3,S} +2 H u0 {1,S} +3 Cs u0 {1,S} {4,S} {7,S} +4 Cd u0 {3,S} {5,D} +5 Cd u0 {4,D} {6,S} +6 Cd u0 {5,S} {7,D} +7 Cd u0 {3,S} {6,D} +""", + kinetics = None, +) + +entry( + index = 233, label = "C_rad_out_H/NonDeO", group = """ @@ -3135,7 +3492,7 @@ ) entry( - index = 204, + index = 234, label = "C_rad_out_H/NonDeS", group = """ @@ -3147,7 +3504,7 @@ ) entry( - index = 205, + index = 235, label = "C_rad_out_H/OneDe", group = """ @@ -3159,7 +3516,73 @@ ) entry( - index = 206, + index = 236, + label = "C_rad_out_H/(Cd-Cd-Cd-Cd-Cd)", + group = +""" +1 *1 C u1 {2,S} {3,S} +2 H u0 {1,S} +3 Cd u0 {1,S} {4,D} +4 Cd u0 {3,D} {5,S} +5 Cd u0 {4,S} {6,D} +6 Cd u0 {5,D} {7,S} +7 Cd u0 {6,S} +""", + kinetics = None, +) + +entry( + index = 237, + label = "C_rad_out_H/(Cd-Cd-Cd)", + group = +""" +1 *1 C u1 {2,S} {3,S} +2 H u0 {1,S} +3 Cd u0 {1,S} {4,D} +4 Cd u0 {3,D} {5,S} +5 Cd u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 238, + label = "C_rad_out_H/Cd", + group = +""" +1 *1 C u1 {2,S} {3,S} +2 H u0 {1,S} +3 Cd u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 239, + label = "C_rad_out_H/Cb", + group = +""" +1 *1 C u1 {2,S} {3,S} +2 H u0 {1,S} +3 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 240, + label = "C_rad_out_H/Ct", + group = +""" +1 *1 C u1 {2,S} {3,S} +2 H u0 {1,S} +3 Ct u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 241, label = "C_rad_out_noH", group = """ @@ -3171,7 +3594,7 @@ ) entry( - index = 207, + index = 242, label = "C_rad_out_NonDe", group = """ @@ -3183,7 +3606,7 @@ ) entry( - index = 208, + index = 243, label = "C_rad_out_Cs2", group = """ @@ -3195,7 +3618,7 @@ ) entry( - index = 209, + index = 244, label = "C_rad_out_Cs2_cy3", group = """ @@ -3207,7 +3630,7 @@ ) entry( - index = 210, + index = 245, label = "C_rad_out_Cs2_cy4", group = """ @@ -3220,7 +3643,7 @@ ) entry( - index = 211, + index = 246, label = "C_rad_out_Cs2_cy5", group = """ @@ -3234,7 +3657,7 @@ ) entry( - index = 212, + index = 247, label = "C_rad_out_NDMustO", group = """ @@ -3246,7 +3669,7 @@ ) entry( - index = 213, + index = 248, label = "C_rad_out_OneDe", group = """ @@ -3258,7 +3681,7 @@ ) entry( - index = 214, + index = 249, label = "C_rad_out_OneDe/Cs", group = """ @@ -3270,7 +3693,7 @@ ) entry( - index = 215, + index = 250, label = "C_rad_out_OneDe/O", group = """ @@ -3282,7 +3705,7 @@ ) entry( - index = 216, + index = 251, label = "C_rad_out_OneDe/S", group = """ @@ -3294,7 +3717,7 @@ ) entry( - index = 217, + index = 252, label = "C_rad_out_TwoDe", group = """ @@ -3306,19 +3729,63 @@ ) entry( - index = 286, + index = 253, + label = "C_rad_out_Cd/Cd", + group = +""" +1 *1 C u1 {2,S} {3,S} +2 Cd u0 {1,S} +3 Cd u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 254, + label = "C_rad_out_Cd/Cd_cyc5", + group = +""" +1 *1 C u1 {2,S} {3,S} +2 Cd u0 {1,S} {4,D} +3 Cd u0 {1,S} {5,D} +4 Cd u0 {2,D} {5,S} +5 Cd u0 {3,D} {4,S} +""", + kinetics = None, +) + +entry( + index = 255, + label = "C_rad_out_Cd/Cd_cyc5_cyc6", + group = +""" +1 *1 C u1 {2,S} {3,S} +2 Cd u0 {1,S} {4,D} +3 Cd u0 {1,S} {5,D} +4 Cd u0 {2,D} {5,S} {9,S} +5 Cd u0 {3,D} {4,S} {6,S} +6 Cd u0 {5,S} {7,D} +7 Cd u0 {6,D} {8,S} +8 Cd u0 {7,S} {9,D} +9 Cd u0 {4,S} {8,D} +""", + kinetics = None, +) + +entry( + index = 256, label = "C_rad_out_Cd/Cb", group = """ -1 *1 C u1 {2,S} {3,S} -2 Cd u0 {1,S} -3 Cb u0 {1,S} +1 *1 C u1 {2,S} {3,S} +2 Cd u0 {1,S} +3 Cb u0 {1,S} """, kinetics = None, ) entry( - index = 218, + index = 257, label = "CO_H_out", group = """ @@ -3329,7 +3796,7 @@ ) entry( - index = 219, + index = 258, label = "O_H_out", group = """ @@ -3340,7 +3807,7 @@ ) entry( - index = 220, + index = 259, label = "Ct_H_out", group = """ @@ -3351,7 +3818,7 @@ ) entry( - index = 221, + index = 260, label = "Cb_H_out", group = """ @@ -3362,7 +3829,7 @@ ) entry( - index = 222, + index = 261, label = "S_H_out", group = """ @@ -3373,7 +3840,7 @@ ) entry( - index = 223, + index = 262, label = "Cd_H_out_double", group = """ @@ -3385,7 +3852,7 @@ ) entry( - index = 224, + index = 263, label = "Cd_H_out_doubleC", group = """ @@ -3397,7 +3864,22 @@ ) entry( - index = 226, + index = 264, + label = "Cd_H_out_double(Cd-Cd-Cd-Cd)", + group = +""" +1 *2 Cd u0 {2,S} {3,D} +2 *3 H u0 {1,S} +3 Cd u0 {1,D} {4,S} +4 Cd u0 {3,S} {5,D} +5 Cd u0 {4,D} {6,S} +6 Cd u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 265, label = "Cd_H_out_single", group = """ @@ -3409,7 +3891,7 @@ ) entry( - index = 227, + index = 266, label = "Cd_H_out_singleH", group = """ @@ -3421,7 +3903,7 @@ ) entry( - index = 228, + index = 267, label = "Cd_H_out_singleNd", group = """ @@ -3433,7 +3915,7 @@ ) entry( - index = 229, + index = 268, label = "Cd_H_out_singleDe", group = """ @@ -3445,433 +3927,288 @@ ) entry( - index = 268, - label = "Cd_H_out_CdCb", + index = 269, + label = "Cd_H_out_Cb", group = """ -1 *2 Cd u0 {2,S} {3,S} -2 *3 H u0 {1,S} -3 Cd u0 {1,S} {4,D} -4 Cd u0 {3,D} {5,S} -5 Cb u0 {4,S} +1 *2 Cd u0 {2,S} {3,S} +2 *3 H u0 {1,S} +3 Cb u0 {1,S} """, kinetics = None, ) - entry( - index = 230, - label = "Cs_H_out", + index = 270, + label = "Cd_H_out_CdCb", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} +1 *2 Cd u0 {2,S} {3,S} 2 *3 H u0 {1,S} -3 R u0 {1,S} -4 R u0 {1,S} +3 Cd u0 {1,S} {4,D} +4 Cd u0 {3,D} {5,S} +5 Cb u0 {4,S} """, kinetics = None, ) entry( - index = 231, - label = "Cs_H_out_2H", + index = 271, + label = "Cs_H_out", group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} 2 *3 H u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +3 R u0 {1,S} +4 R u0 {1,S} """, kinetics = None, ) entry( - index = 233, - label = "Cs_H_out_1H", + index = 272, + label = "Cs_H_out_OOH", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 R!H u0 {1,S} -4 H u0 {1,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 R u0 {1,S} +4 O u0 {1,S} {5,S} +5 O u0 {4,S} """, kinetics = None, ) entry( - index = 234, - label = "Cs_H_out_H/NonDeC", + index = 273, + label = "Cs_H_out_OOH/Cs", group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} 2 *3 H u0 {1,S} 3 Cs u0 {1,S} -4 H u0 {1,S} +4 O u0 {1,S} {5,S} +5 O u0 {4,S} """, kinetics = None, ) entry( - index = 235, - label = "Cs_H_out_H/(NonDeC/Cs)", + index = 274, + label = "Cs_H_out_OOH/H", group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} 2 *3 H u0 {1,S} -3 Cs u0 {1,S} {5,S} -4 H u0 {1,S} -5 Cs u0 {3,S} +3 H u0 {1,S} +4 O u0 {1,S} {5,S} +5 O u0 {4,S} """, kinetics = None, ) entry( - index = 237, - label = "Cs_H_out_H/(NonDeC/Cs/Cs)", + index = 275, + label = "Cs_H_out_2H", group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} 2 *3 H u0 {1,S} -3 Cs u0 {1,S} {5,S} {6,S} +3 H u0 {1,S} 4 H u0 {1,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 238, - label = "Cs_H_out_H/(NonDeC/Cs/Cs/Cs)", + index = 276, + label = "Cs_H_out_noH", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 H u0 {1,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 R!H u0 {1,S} +4 R!H u0 {1,S} """, kinetics = None, ) entry( - index = 239, - label = "Cs_H_out_H/(NonDeC/O)", + index = 277, + label = "Cs_H_out_NonDe", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 Cs u0 {1,S} {5,S} -4 H u0 {1,S} -5 O u0 {3,S} {6,S} -6 H u0 {5,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 [Cs,O] u0 {1,S} +4 [Cs,O] u0 {1,S} """, kinetics = None, ) entry( - index = 240, - label = "Cs_H_out_H/NonDeO", + index = 278, + label = "Cs_H_out_Cs2", group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} 2 *3 H u0 {1,S} -3 O u0 {1,S} -4 H u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 241, - label = "Cs_H_out_OOH/H", + index = 279, + label = "Cs_H_out_Cs2_cy3", group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} 2 *3 H u0 {1,S} -3 H u0 {1,S} -4 O u0 {1,S} {5,S} -5 O u0 {4,S} +3 Cs u0 {1,S} {4,S} +4 Cs u0 {1,S} {3,S} """, kinetics = None, ) entry( - index = 242, - label = "Cs_H_out_H/NonDeS", + index = 280, + label = "Cs_H_out_Cs2_cy4", group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} 2 *3 H u0 {1,S} -3 S u0 {1,S} -4 H u0 {1,S} +3 Cs u0 {1,S} {5,S} +4 Cs u0 {1,S} {5,S} +5 Cs u0 {3,S} {4,S} """, kinetics = None, ) entry( - index = 243, - label = "Cs_H_out_H/OneDe", + index = 281, + label = "Cs_H_out_Cs2_cy5", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 [Cd,Ct,CS,CO] u0 {1,S} -4 H u0 {1,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 Cs u0 {1,S} {5,S} +4 Cs u0 {1,S} {6,S} +5 Cs u0 {3,S} {6,S} +6 Cs u0 {4,S} {5,S} """, kinetics = None, ) entry( - index = 244, - label = "Cs_H_out_H/Ct", + index = 282, + label = "Cs_H_out_NDMustO", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 Ct u0 {1,S} {5,T} -4 H u0 {1,S} -5 C u0 {3,T} {6,S} -6 R u0 {5,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 O u0 {1,S} +4 [Cs,O] u0 {1,S} """, kinetics = None, ) entry( - index = 245, - label = "Cs_H_out_H/CO", - group = -""" -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 CO u0 {1,S} {5,D} {6,S} -4 H u0 {1,S} -5 O u0 {3,D} -6 R u0 {3,S} -""", + index = 283, + label = "Cs_H_out_OneDe", + group = "OR{Cs_H_out_Cd, Cs_H_out_Ct, Cs_H_out_CO, Cs_H_out_CS}", kinetics = None, ) entry( - index = 246, - label = "Cs_H_out_H/CS", + index = 284, + label = "Cs_H_out_Ct", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 CS u0 {1,S} {5,D} {6,S} -4 H u0 {1,S} -5 S u0 {3,D} -6 R u0 {3,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 C u0 {1,S} {5,T} +4 [Cs,O] u0 {1,S} +5 C u0 {3,T} {6,S} +6 R u0 {5,S} """, kinetics = None, ) entry( - index = 247, - label = "Cs_H_out_H/Cd", - group = -""" -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 Cd u0 {1,S} {5,D} -4 H u0 {1,S} -5 C u0 {3,D} -""", - kinetics = None, -) - -entry( - index = 290, - label = "Cs_H_out_H/Cd/C/Cb", - group = -""" -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 Cd u0 {1,S} {5,D} {6,S} -4 H u0 {1,S} -5 C u0 {3,D} {7,S} {8,S} -6 R u0 {3,S} -7 Cb u0 {5,S} -8 R u0 {5,S} -""", - kinetics = None, -) - -entry( - index = 248, - label = "Cs_H_out_noH", - group = -""" -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 R!H u0 {1,S} -4 R!H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 249, - label = "Cs_H_out_NonDe", - group = -""" -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 [Cs,O] u0 {1,S} -4 [Cs,O] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 250, - label = "Cs_H_out_Cs2", - group = -""" -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 251, - label = "Cs_H_out_Cs2_cy3", - group = -""" -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 Cs u0 {1,S} {4,S} -4 Cs u0 {1,S} {3,S} -""", - kinetics = None, -) - -entry( - index = 252, - label = "Cs_H_out_Cs2_cy4", - group = -""" -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 Cs u0 {1,S} {5,S} -4 Cs u0 {1,S} {5,S} -5 Cs u0 {3,S} {4,S} -""", - kinetics = None, -) - -entry( - index = 253, - label = "Cs_H_out_Cs2_cy5", - group = -""" -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 Cs u0 {1,S} {5,S} -4 Cs u0 {1,S} {6,S} -5 Cs u0 {3,S} {6,S} -6 Cs u0 {4,S} {5,S} -""", - kinetics = None, -) - -entry( - index = 254, - label = "Cs_H_out_NDMustO", - group = -""" -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 O u0 {1,S} -4 [Cs,O] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 255, - label = "Cs_H_out_OneDe", - group = "OR{Cs_H_out_Cd, Cs_H_out_Ct, Cs_H_out_CO, Cs_H_out_CS}", - kinetics = None, -) - -entry( - index = 256, - label = "Cs_H_out_Ct", + index = 285, + label = "Cs_H_out_CO", group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} 2 *3 H u0 {1,S} -3 C u0 {1,S} {5,T} +3 C u0 {1,S} {5,D} {6,S} 4 [Cs,O] u0 {1,S} -5 C u0 {3,T} {6,S} -6 R u0 {5,S} +5 O u0 {3,D} +6 R u0 {3,S} """, kinetics = None, ) entry( - index = 257, - label = "Cs_H_out_CO", + index = 286, + label = "Cs_H_out_CS", group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} 2 *3 H u0 {1,S} 3 C u0 {1,S} {5,D} {6,S} 4 [Cs,O] u0 {1,S} -5 O u0 {3,D} +5 S u0 {3,D} 6 R u0 {3,S} """, kinetics = None, ) entry( - index = 258, - label = "Cs_H_out_CS", + index = 287, + label = "Cs_H_out_Cd", group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} 2 *3 H u0 {1,S} 3 C u0 {1,S} {5,D} {6,S} 4 [Cs,O] u0 {1,S} -5 S u0 {3,D} +5 C u0 {3,D} {7,S} {8,S} 6 R u0 {3,S} +7 R u0 {5,S} +8 R u0 {5,S} """, kinetics = None, ) entry( - index = 259, - label = "Cs_H_out_Cd", + index = 288, + label = "Cs_H_out_(CdCdCd)", group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} 2 *3 H u0 {1,S} -3 C u0 {1,S} {5,D} {6,S} +3 Cd u0 {1,S} {5,D} {6,S} 4 [Cs,O] u0 {1,S} -5 C u0 {3,D} {7,S} {8,S} +5 Cd u0 {3,D} {7,S} {8,S} 6 R u0 {3,S} -7 R u0 {5,S} +7 Cd u0 {5,S} 8 R u0 {5,S} """, kinetics = None, ) entry( - index = 260, + index = 289, label = "Cs_H_out_TwoDe", group = "OR{Cs_H_out_CdCd, Cs_H_out_CdCt, Cs_H_out_CtCt, CPD}", kinetics = None, ) entry( - index = 261, + index = 290, label = "Cs_H_out_CtCt", group = """ @@ -3888,7 +4225,7 @@ ) entry( - index = 262, + index = 291, label = "Cs_H_out_CdCt", group = """ @@ -3907,7 +4244,7 @@ ) entry( - index = 263, + index = 292, label = "Cs_H_out_CdCd", group = """ @@ -3928,613 +4265,275 @@ ) entry( - index = 264, - label = "Cs_H_out_OOH", + index = 293, + label = "CPD", group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} 2 *3 H u0 {1,S} -3 R u0 {1,S} -4 O u0 {1,S} {5,S} -5 O u0 {4,S} +3 C u0 {1,S} {5,D} +4 C u0 {1,S} {6,D} +5 C u0 {3,D} {6,S} +6 C u0 {4,D} {5,S} """, kinetics = None, ) entry( - index = 265, - label = "Cs_H_out_OOH/Cs", + index = 294, + label = "Cs_H_out_AromDe", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 Cs u0 {1,S} -4 O u0 {1,S} {5,S} -5 O u0 {4,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 R!H u0 {1,S} +4 Cb u0 {1,S} """, kinetics = None, ) entry( - index = 266, - label = "Cs_H_out_AromDe", - group = + index = 295, + label = "Cs_H_out_1H", + group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} 2 *3 H u0 {1,S} 3 R!H u0 {1,S} -4 Cb u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 267, - label = "Cs_H_out_H/AromDe", - group = + index = 296, + label = "Cs_H_out_H/NonDeC", + group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 Cb u0 {1,S} -4 H u0 {1,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 Cs u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 268, - label = "Cs_H_out_(CdCdCd)", + index = 297, + label = "Cs_H_out_H/(NonDeC/Cs)", group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 Cd u0 {1,S} {5,D} {6,S} -4 [Cs,O] u0 {1,S} -5 Cd u0 {3,D} {7,S} {8,S} -6 R u0 {3,S} -7 Cd u0 {5,S} -8 R u0 {5,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 Cs u0 {1,S} {5,S} +4 H u0 {1,S} +5 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 269, - label = "C_rad_out_Cd/Cd", - group = + index = 298, + label = "Cs_H_out_H/(NonDeC/Cs/Cs)", + group = """ -1 *1 C u1 {2,S} {3,S} -2 Cd u0 {1,S} -3 Cd u0 {1,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 Cs u0 {1,S} {5,S} {6,S} +4 H u0 {1,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 270, - label = "CPD", - group = + index = 299, + label = "Cs_H_out_H/(NonDeC/Cs/Cs/Cs)", + group = """ -1 *2 Cs u0 {2,S} {3,S} {4,S} -2 *3 H u0 {1,S} -3 C u0 {1,S} {5,D} -4 C u0 {1,S} {7,D} -5 C u0 {3,D} {7,S} -7 C u0 {4,D} {5,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 Cs u0 {1,S} {5,S} {6,S} {7,S} +4 H u0 {1,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} +7 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 271, - label = "C_rad_out_H/(Cd-Cd-Cd-Cd-Cd)", - group = -""" -1 *1 C u1 {2,S} {3,S} -2 H u0 {1,S} -3 Cd u0 {1,S} {4,D} -4 Cd u0 {5,S} {3,D} -5 Cd u0 {4,S} {6,D} -6 Cd u0 {7,S} {5,D} -7 Cd u0 {6,S} -""", - kinetics = None, -) - -entry( - index = 272, - label = "R7H_SDSDSS", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,D} -3 *6 R!H u0 {2,D} {4,S} -4 *7 R!H u0 {3,S} {5,D} -5 *8 R!H u0 {4,D} {6,S} -6 *5 R!H u0 {5,S} {7,S} -7 *2 R!H u0 {6,S} {8,S} -8 *3 H u0 {7,S} -""", - kinetics = None, -) - -entry( - index = 273, - label = "R8Hall", - group = -""" -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} -5 *8 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} -6 *9 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} -7 *5 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]} -8 *2 R!H u0 {7,[S,D,T,B]} {9,S} -9 *3 H u0 {8,S} -""", - kinetics = None, -) - -entry( - index = 274, - label = "R8H", - group = -""" -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *6 R!H u0 {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *7 R!H u0 {3,[S,D,T,B]} {5,[S,D,T,B]} -5 *8 R!H u0 {4,[S,D,T,B]} {6,[S,D,T,B]} -6 *9 R!H u0 {5,[S,D,T,B]} {7,[S,D,T,B]} -7 *5 R!H u0 {6,[S,D,T,B]} {8,[S,D,T,B]} -8 *2 R!H u0 {7,[S,D,T,B]} {9,S} -9 *3 H u0 {8,S} -""", - kinetics = None, -) - -entry( - index = 275, - label = "R8H_SDSDSD", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,D} -3 *6 R!H u0 {2,D} {4,S} -4 *7 R!H u0 {3,S} {5,D} -5 *8 R!H u0 {4,D} {6,S} -6 *9 R!H u0 {5,S} {7,D} -7 *5 R!H u0 {6,D} {8,S} -8 *2 R!H u0 {7,S} {9,S} -9 *3 H u0 {8,S} -""", - kinetics = None, -) - -entry( - index = 276, - label = "Cs_H_out_H/(Cd-Cd-Cd)", - group = + index = 300, + label = "Cs_H_out_H/(NonDeC/O)", + group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} 2 *3 H u0 {1,S} -3 Cd u0 {1,S} {5,D} +3 Cs u0 {1,S} {5,S} 4 H u0 {1,S} -5 Cd u0 {3,D} {6,S} -6 Cd u0 {5,S} +5 O u0 {3,S} {6,S} +6 H u0 {5,S} """, kinetics = None, ) entry( - index = 277, - label = "Cs_H_out_H/(Cd-Cd-Cd-Cd-Cd)", - group = + index = 301, + label = "Cs_H_out_H/NonDeO", + group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} 2 *3 H u0 {1,S} -3 Cd u0 {1,S} {5,D} +3 O u0 {1,S} 4 H u0 {1,S} -5 Cd u0 {3,D} {6,S} -6 Cd u0 {5,S} {7,D} -7 Cd u0 {8,S} {6,D} -8 Cd u0 {7,S} -""", - kinetics = None, -) - -entry( - index = 277, - label = "C_rad_out_H/(Cd-Cd-Cd)", - group = -""" -1 *1 C u1 {2,S} {3,S} -2 H u0 {1,S} -3 Cd u0 {1,S} {4,D} -4 Cd u0 {5,S} {3,D} -5 Cd u0 {4,S} """, kinetics = None, ) entry( - index = 278, - label = "C_rad_out_Cd/Cd_cyc5", - group = -""" -1 *1 C u1 {2,S} {3,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} -4 Cd u0 {5,S} {2,D} -5 Cd u0 {4,S} {3,D} -""", - kinetics = None, -) - -entry( - index = 288, - label = "C_rad_out_Cd/Cd_cyc5_cyc6", - group = -""" -1 *1 C u1 {2,S} {3,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} -4 Cd u0 {5,S} {2,D} {9,S} -5 Cd u0 {4,S} {3,D} {6,S} -6 Cd u0 {5,S} {7,D} -7 Cd u0 {6,D} {8,S} -8 Cd u0 {7,S} {9,D} -9 Cd u0 {8,D} {4,S} -""", - kinetics = None, -) - -entry( - index = 279, - label = "Cd_H_out_double(Cd-Cd-Cd-Cd)", - group = -""" -1 *2 Cd u0 {2,S} {3,D} -2 *3 H u0 {1,S} -3 Cd u0 {1,D} {4,S} -4 Cd u0 {3,S} {5,D} -5 Cd u0 {6,S} {4,D} -6 Cd u0 {5,S} -""", - kinetics = None, -) - -entry( - index = 280, - label = "R5H_SMMS", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,[D,T,B]} -3 *6 R!H u0 {2,[D,T,B]} {4,[D,T,B]} -4 *5 R!H u0 {3,[D,T,B]} {5,S} -5 *2 R!H u0 {4,S} {6,S} -6 *3 H u0 {5,S} -""", - kinetics = None, -) - -entry( - index = 281, - label = "C_rad_out_H/Cb", - group = -""" -1 *1 C u1 {2,S} {3,S} -2 H u0 {1,S} -3 Cb u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 282, - label = "Cd_rad_out_Cs", - group = -""" -1 *1 Cd u1 {2,S} -2 Cs u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 283, - label = "Cd_H_out_Cb", - group = -""" -1 *2 Cd u0 {2,S} {3,S} -2 *3 H u0 {1,S} -3 Cb u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 284, - label = "C_rad_out_H/Cd", - group = -""" -1 *1 C u1 {2,S} {3,S} -2 H u0 {1,S} -3 Cd u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 285, - label = "Cd_rad_out_Cd", - group = -""" -1 *1 Cd u1 {2,D} -2 Cd u0 {1,D} -""", - kinetics = None, -) - -entry( - index = 287, - label = "Cd_rad_out_Cd_sec_ring", - group = -""" -1 *1 Cd u1 {2,D} -2 Cd u0 {1,D} {3,S} {7,S} -3 Cd u0 {2,S} {4,D} -4 Cd u0 {3,D} {5,S} -5 Cd u0 {4,S} {6,D} -6 Cd u0 {5,D} {7,S} -7 Cd u0 {6,S} {2,S} {8,D} -8 Cd u0 {7,D} -""", - kinetics = None, -) - -entry( - index = 289, - label = "Cd_rad_out_Cd_Cb", - group = -""" -1 *1 Cd u1 {2,D} -2 Cd u0 {1,D} {3,S} -3 Cb u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 290, - label = "R4H_DSB_benzofulvenyl", - group = -""" -1 *5 Cb u0 {2,B} {3,S} {4,B} -2 Cb u0 {1,B} {5,B} {6,S} -3 *4 Cd u0 {1,S} {7,S} {10,D} -4 *2 R!H u0 {1,B} {8,B} {11,S} -5 Cb u0 {2,B} {9,B} -6 Cd u0 {2,S} {7,D} -7 Cd u0 {3,S} {6,D} -8 Cb u0 {4,B} {9,B} -9 Cb u0 {5,B} {8,B} -10 *1 R!H u1 {3,D} -11 *3 H u0 {4,S} -""", - kinetics = None, -) - -entry( - index = 291, - label = "R3H_DS_benzofulvenyl", - group = -""" -1 Cb u0 {2,B} {3,S} {4,B} -2 Cb u0 {1,B} {5,B} {6,S} -3 *4 Cd u0 {1,S} {7,S} {10,D} -4 Cb u0 {1,B} {8,B} -5 Cb u0 {2,B} {9,B} -6 Cd u0 {2,S} {7,D} -7 *2 R!H u0 {3,S} {6,D} {11,S} -8 Cb u0 {4,B} {9,B} -9 Cb u0 {5,B} {8,B} -10 *1 R!H u1 {3,D} -11 *3 H u0 {7,S} -""", - kinetics = None, -) - -entry( - index = 292, - label = "C_rad_out_H/Ct", - group = -""" -1 *1 C u1 {2,S} {3,S} -2 H u0 {1,S} -3 Ct u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 293, - label = "R5H_CCC(Cd)", - group = -""" -1 *1 R!H u1 {2,S} -2 *4 C u0 {1,S} {3,S} -3 *6 C u0 {2,S} {4,S} -4 *5 C u0 {3,S} {5,S} {7,D} -5 *2 R!H u0 {4,S} {6,S} -6 *3 H u0 {5,S} -7 Cd u0 {4,D} -""", - kinetics = None, -) - -entry( - index = 294, - label = "R4H_SS(Cd)S", + index = 302, + label = "Cs_H_out_H/NonDeS", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *5 R!H u0 {2,S} {4,S} {6,D} -4 *2 R!H u0 {3,S} {5,S} -5 *3 H u0 {4,S} -6 Cd u0 {3,D} +1 *2 Cs u0 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 S u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) -entry( - index = 295, - label = "R2H_S_cys2_5_7", +entry( + index = 303, + label = "Cs_H_out_H/OneDe", group = """ -1 *1 R!H u1 {2,S} {6,[S,D,B]} {7,[S,D,B]} -2 *2 R!H u0 {1,S} {3,S} {4,[S,D,B]} -3 *3 H u0 {2,S} -4 R!H u0 {2,[S,D,B]} {5,[S,D,B]} -5 R!H u0 {4,[S,D,B]} {6,[S,D,B]} -6 R!H u0 {1,[S,D,B]} {5,[S,D,B]} {11,[S,D,B]} -7 R!H u0 {1,[S,D,B]} {8,[S,D,B]} -8 R!H u0 {7,[S,D,B]} {9,[S,D,B]} -9 R!H u0 {8,[S,D,B]} {10,[S,D,B]} -10 R!H u0 {9,[S,D,B]} {11,[S,D,B]} -11 R!H u0 {10,[S,D,B]} {6,[S,D,B]} +1 *2 Cs u0 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 [Cd,Ct,CS,CO] u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 296, - label = "R6H_SSSS(Cd)S", + index = 304, + label = "Cs_H_out_H/Ct", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,S} {8,D} -6 *2 R!H u0 {5,S} {7,S} -7 *3 H u0 {6,S} -8 Cd u0 {5,D} +1 *2 Cs u0 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 Ct u0 {1,S} {5,T} +4 H u0 {1,S} +5 C u0 {3,T} {6,S} +6 R u0 {5,S} """, kinetics = None, ) entry( - index = 297, - label = "R5H_C(Cd)CC", + index = 305, + label = "Cs_H_out_H/CO", group = """ -1 *1 R!H u1 {2,S} -2 *4 C u0 {1,S} {3,S} {7,D} -3 *6 C u0 {2,S} {4,S} -4 *5 C u0 {3,S} {5,S} -5 *2 R!H u0 {4,S} {6,S} -6 *3 H u0 {5,S} -7 Cd u0 {2,D} +1 *2 Cs u0 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 CO u0 {1,S} {5,D} {6,S} +4 H u0 {1,S} +5 O u0 {3,D} +6 R u0 {3,S} """, kinetics = None, ) entry( - index = 298, - label = "R4H_D(S)SB", + index = 306, + label = "Cs_H_out_H/CS", group = """ -1 *1 R!H u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} {6,[S,D,B]} -3 *5 Cb u0 {2,S} {4,B} -4 *2 R!H u0 {3,B} {5,S} -5 *3 H u0 {4,S} -6 C u0 {2,[S,D,B]} +1 *2 Cs u0 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 CS u0 {1,S} {5,D} {6,S} +4 H u0 {1,S} +5 S u0 {3,D} +6 R u0 {3,S} """, kinetics = None, ) entry( - index = 299, - label = "R5H_SS(D)MS", + index = 307, + label = "Cs_H_out_H/Cd", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} {7,D} -3 *6 R!H u0 {2,S} {4,[D,T,B]} -4 *5 R!H u0 {3,[D,T,B]} {5,S} -5 *2 R!H u0 {4,S} {6,S} -6 *3 H u0 {5,S} -7 Cd u0 {2,D} +1 *2 Cs u0 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 Cd u0 {1,S} {5,D} +4 H u0 {1,S} +5 C u0 {3,D} """, kinetics = None, ) entry( - index = 300, - label = "R4H_S(Cd)SS", + index = 308, + label = "Cs_H_out_H/(Cd-Cd-Cd)", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} {6,D} -3 *5 R!H u0 {2,S} {4,S} -4 *2 R!H u0 {3,S} {5,S} -5 *3 H u0 {4,S} -6 Cd u0 {2,D} +1 *2 Cs u0 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 Cd u0 {1,S} {5,D} +4 H u0 {1,S} +5 Cd u0 {3,D} {6,S} +6 Cd u0 {5,S} """, kinetics = None, ) entry( - index = 301, - label = "R6H_RS(Cd)SMS", + index = 309, + label = "Cs_H_out_H/(Cd-Cd-Cd-Cd-Cd)", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,S} {8,D} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,[D,T,B]} -5 *5 R!H u0 {4,[D,T,B]} {6,S} -6 *2 R!H u0 {5,S} {7,S} -7 *3 H u0 {6,S} -8 Cd u0 {2,D} +1 *2 Cs u0 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 Cd u0 {1,S} {5,D} +4 H u0 {1,S} +5 Cd u0 {3,D} {6,S} +6 Cd u0 {5,S} {7,D} +7 Cd u0 {6,D} {8,S} +8 Cd u0 {7,S} """, kinetics = None, ) entry( - index = 302, - label = "C_rad_out_H/Cyclopentadiene", + index = 310, + label = "Cs_H_out_H/Cd/C/Cb", group = """ -1 *1 C u1 {2,S} {3,S} -2 H u0 {1,S} -3 Cs u0 {1,S} {4,S} {7,S} -4 Cd u0 {3,S} {5,D} -5 Cd u0 {4,D} {6,S} -6 Cd u0 {5,S} {7,D} -7 Cd u0 {6,D} {3,S} +1 *2 Cs u0 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 Cd u0 {1,S} {5,D} {6,S} +4 H u0 {1,S} +5 C u0 {3,D} {7,S} {8,S} +6 R u0 {3,S} +7 Cb u0 {5,S} +8 R u0 {5,S} """, kinetics = None, ) entry( - index = 303, - label = "R6H_S(Cd)SSSS", + index = 311, + label = "Cs_H_out_H/AromDe", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} {8,D} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 R!H u0 {5,S} {7,S} -7 *3 H u0 {6,S} -8 Cd u0 {2,D} +1 *2 Cs u0 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 Cb u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) @@ -4796,7 +4795,7 @@ L5: C_rad_out_Cd/Cd L6: C_rad_out_Cd/Cd_cyc5 L7: C_rad_out_Cd/Cd_cyc5_cyc6 - L5: C_rad_out_Cd/Cb + L5: C_rad_out_Cd/Cb L1: XH_out L2: CO_H_out L2: O_H_out @@ -4811,9 +4810,9 @@ L3: Cd_H_out_singleNd L3: Cd_H_out_singleDe L4: Cd_H_out_Cb - L4: Cd_H_out_CdCb + L4: Cd_H_out_CdCb L2: Cs_H_out - L3: Cs_H_out_OOH + L3: Cs_H_out_OOH L4: Cs_H_out_OOH/Cs L4: Cs_H_out_OOH/H L3: Cs_H_out_2H @@ -4851,332 +4850,440 @@ L5: Cs_H_out_H/Cd L6: Cs_H_out_H/(Cd-Cd-Cd) L7: Cs_H_out_H/(Cd-Cd-Cd-Cd-Cd) - L6: Cs_H_out_H/Cd/C/Cb + L6: Cs_H_out_H/Cd/C/Cb L4: Cs_H_out_H/AromDe """ ) forbidden( - label = "[CH2]C1=CC(C)CC=C1_1", + label = "H_mig_from_m_position_of_phenyl_sidegroup_to_1_position_of_sidechain_res1", group = """ -1 *5 C u0 {2,S} {3,S} {8,S} -2 *2 C u0 {1,S} {9,S} -3 C u0 {1,S} {4,S} -4 C u0 {3,S} {5,D} -5 C u0 {4,D} {6,S} -6 *4 C u0 {5,S} {7,S} {8,D} -7 *1 C u1 {6,S} -8 *6 C u0 {1,S} {6,D} -9 *3 H u0 {2,S} +1 *1 R!H u1 {2,[S,D,T]} +2 Cb u0 {1,[S,D,T]} {3,B} {4,B} +3 Cb u0 {2,B} {6,B} +4 Cb u0 {2,B} {7,B} +5 Cb u0 {6,B} {7,B} +6 Cb u0 {3,B} {5,B} +7 *2 Cb u0 {4,B} {5,B} {8,S} +8 *3 H u0 {7,S} """, shortDesc = u"""""", longDesc = u""" +Forbid a radical 1 atoms away from a phenyl side group from abstracting an H from the meta-position +because the TS would be far too strained. Resonance form 1. +""", +) +forbidden( + label = "H_mig_from_m_position_of_phenyl_sidegroup_to_1_position_of_sidechain_res2", + group = +""" +1 *1 R!H u1 {2,[S,D,T]} +2 C u0 {1,[S,D,T]} {3,D} {4,S} +3 C u0 {2,D} {6,S} +4 C u0 {2,S} {7,D} +5 C u0 {6,D} {7,S} +6 C u0 {3,S} {5,D} +7 *2 C u0 {4,D} {5,S} {8,S} +8 *3 H u0 {7,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a radical 1 atoms away from a phenyl side group from abstracting an H from the meta-position +because the TS would be far too strained. Resonance form 2. """, ) forbidden( - label = "[CH2]C1=CC(C)CC=C1_2", + label = "H_mig_from_m_position_of_phenyl_sidegroup_to_1_position_of_sidechain_res3", group = """ -1 *5 C u0 {2,S} {3,S} {8,S} -2 C u0 {1,S} -3 *2 C u0 {1,S} {4,S} {9,S} -4 C u0 {3,S} {5,D} -5 C u0 {4,D} {6,S} -6 *4 C u0 {5,S} {7,S} {8,D} -7 *1 C u1 {6,S} -8 *6 C u0 {1,S} {6,D} -9 *3 H u0 {3,S} +1 *1 R!H u1 {2,[S,D,T]} +2 C u0 {1,[S,D,T]} {3,S} {4,D} +3 C u0 {2,S} {6,D} +4 C u0 {2,D} {7,S} +5 C u0 {6,S} {7,D} +6 C u0 {3,D} {5,S} +7 *2 C u0 {4,S} {5,D} {8,S} +8 *3 H u0 {7,S} """, shortDesc = u"""""", longDesc = u""" +Forbid a radical 1 atoms away from a phenyl side group from abstracting an H from the meta-position +because the TS would be far too strained. Resonance form 3. +""", +) +forbidden( + label = "H_mig_from_m_position_of_phenyl_sidegroup_to_2_position_of_sidechain_res1", + group = +""" +1 R!H u0 {2,[S,D,T]} {3,[S,D,T]} +2 Cb u0 {1,[S,D,T]} {4,B} {5,B} +3 *1 R!H u1 {1,[S,D,T]} +4 Cb u0 {2,B} {7,B} +5 Cb u0 {2,B} {8,B} +6 Cb u0 {7,B} {8,B} +7 *2 Cb u0 {4,B} {6,B} {9,S} +8 Cb u0 {5,B} {6,B} +9 *3 H u0 {7,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a radical 2 atoms away from a phenyl side group from abstracting an H from the meta-position +because the TS would be far too strained. Resonance form 1. """, ) forbidden( - label = "[CH2]C1=CC(C)CC=C1_3", + label = "H_mig_from_m_position_of_phenyl_sidegroup_to_2_position_of_sidechain_res2", group = """ -1 C u0 {2,S} {3,S} {8,S} -2 C u0 {1,S} -3 *2 C u0 {1,S} {4,S} {9,S} -4 *5 C u0 {3,S} {5,D} -5 *6 C u0 {4,D} {6,S} -6 *4 C u0 {5,S} {7,S} {8,D} -7 *1 C u1 {6,S} -8 C u0 {1,S} {6,D} -9 *3 H u0 {3,S} +1 R!H u0 {2,[S,D,T]} {3,[S,D,T]} +2 C u0 {1,[S,D,T]} {4,D} {5,S} +3 *1 R!H u1 {1,[S,D,T]} +4 C u0 {2,D} {7,S} +5 C u0 {2,S} {8,D} +6 C u0 {7,D} {8,S} +7 *2 C u0 {4,S} {6,D} {9,S} +8 C u0 {5,D} {6,S} +9 *3 H u0 {7,S} """, shortDesc = u"""""", longDesc = u""" +Forbid a radical 2 atoms away from a phenyl side group from abstracting an H from the meta-position +because the TS would be far too strained. Resonance form 2. +""", +) +forbidden( + label = "H_mig_from_m_position_of_phenyl_sidegroup_to_2_position_of_sidechain_res3", + group = +""" +1 R!H u0 {2,[S,D,T]} {3,[S,D,T]} +2 C u0 {1,[S,D,T]} {4,S} {5,D} +3 *1 R!H u1 {1,[S,D,T]} +4 C u0 {2,S} {7,D} +5 C u0 {2,D} {8,S} +6 C u0 {7,S} {8,D} +7 *2 C u0 {4,D} {6,S} {9,S} +8 C u0 {5,S} {6,D} +9 *3 H u0 {7,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a radical 2 atoms away from a phenyl side group from abstracting an H from the meta-position +because the TS would be far too strained. Resonance form 3. """, ) forbidden( - label = "bridged56_1243", + label = "H_mig_from_m_position_of_phenyl_sidegroup_to_3_position_of_sidechain_res1", group = """ -1 *1 C u1 {2,S} {6,S} -2 *4 C u0 {1,S} {3,S} {7,S} -3 *2 C u0 {2,S} {4,S} {8,S} -4 *5 C u0 {3,S} {5,S} -5 C u0 {4,S} {6,S} {7,S} -6 C u0 {1,S} {5,S} -7 C u0 {2,S} {5,S} -8 *3 H u0 {3,S} +1 R!H u0 {2,[S,D,T]} {3,[S,D,T]} +2 Cb u0 {1,[S,D,T]} {4,B} {5,B} +3 R!H u0 {1,[S,D,T]} {10,[S,D,T]} +4 Cb u0 {2,B} {7,B} +5 Cb u0 {2,B} {8,B} +6 Cb u0 {7,B} {8,B} +7 *2 Cb u0 {4,B} {6,B} {9,S} +8 Cb u0 {5,B} {6,B} +9 *3 H u0 {7,S} +10 *1 R!H u1 {3,[S,D,T]} """, shortDesc = u"""""", longDesc = u""" +Forbid a radical 2 atoms away from a phenyl side group from abstracting an H from the meta-position +because the TS would be far too strained. Resonance form 1. +""", +) +forbidden( + label = "H_mig_from_m_position_of_phenyl_sidegroup_to_3_position_of_sidechain_res2", + group = +""" +1 R!H u0 {2,[S,D,T]} {3,[S,D,T]} +2 C u0 {1,[S,D,T]} {4,S} {5,D} +3 R!H u0 {1,[S,D,T]} {10,[S,D,T]} +4 C u0 {2,S} {7,D} +5 C u0 {2,D} {8,S} +6 C u0 {7,S} {8,D} +7 *2 C u0 {4,D} {6,S} {9,S} +8 C u0 {5,S} {6,D} +9 *3 H u0 {7,S} +10 *1 R!H u1 {3,[S,D,T]} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid a radical 2 atoms away from a phenyl side group from abstracting an H from the meta-position +because the TS would be far too strained. Resonance form 2. """, ) forbidden( - label = "bridged56_1254", + label = "H_mig_from_m_position_of_phenyl_sidegroup_to_3_position_of_sidechain_res3", group = """ -1 *1 C u1 {2,S} {6,S} -2 *4 C u0 {1,S} {3,S} {7,S} -3 C u0 {2,S} {4,S} -4 *2 C u0 {3,S} {5,S} {8,S} -5 *5 C u0 {4,S} {6,S} {7,S} -6 C u0 {1,S} {5,S} -7 C u0 {2,S} {5,S} -8 *3 H u0 {4,S} +1 R!H u0 {2,[S,D,T]} {3,[S,D,T]} +2 C u0 {1,[S,D,T]} {4,D} {5,S} +3 R!H u0 {1,[S,D,T]} {10,[S,D,T]} +4 C u0 {2,D} {7,S} +5 C u0 {2,S} {8,D} +6 C u0 {7,D} {8,S} +7 *2 C u0 {4,S} {6,D} {9,S} +8 C u0 {5,D} {6,S} +9 *3 H u0 {7,S} +10 *1 R!H u1 {3,[S,D,T]} """, shortDesc = u"""""", longDesc = u""" - +Forbid a radical 2 atoms away from a phenyl side group from abstracting an H from the meta-position +because the TS would be far too strained. Resonance form 3. """, ) forbidden( - label = "bridged56_1257", + label = "H_mig_from_p_position_of_cyc6_sidegroup_to_1_position_of_double_bonded_sidechain_dir_1", group = """ -1 *1 C u1 {2,S} {6,S} -2 *4 C u0 {1,S} {3,S} {7,S} -3 C u0 {2,S} {4,S} -4 C u0 {3,S} {5,S} -5 *5 C u0 {4,S} {6,S} {7,S} -6 C u0 {1,S} {5,S} -7 *2 C u0 {2,S} {5,S} {8,S} -8 *3 H u0 {7,S} +1 *1 R!H u1 {2,D} +2 R!H u0 {1,D} {3,[S,D,T,B]} {4,[S,D,T,B]} +3 R!H u0 {2,[S,D,T,B]} {6,[S,D,T,B]} +4 R!H u0 {2,[S,D,T,B]} {7,[S,D,T,B]} +5 *2 R!H u0 {6,[S,D,T,B]} {7,[S,D,T,B]} {8,S} +6 R!H u0 {3,[S,D,T,B]} {5,[S,D,T,B]} +7 R!H u0 {4,[S,D,T,B]} {5,[S,D,T,B]} +8 *3 H u0 {5,S} """, shortDesc = u"""""", longDesc = u""" - +Forbid a radical double-bonded to a 6-membered ring from abstracting an H the para position """, ) forbidden( - label = "bridged56_1623", + label = "H_mig_from_p_position_of_phenyl_sidegroup_to_1_position_of_sidechain_res1", group = """ -1 *1 C u1 {2,S} {6,S} -2 *5 C u0 {1,S} {3,S} {7,S} -3 *2 C u0 {2,S} {4,S} {8,S} -4 C u0 {3,S} {5,S} -5 C u0 {4,S} {6,S} {7,S} -6 *4 C u0 {1,S} {5,S} -7 C u0 {2,S} {5,S} -8 *3 H u0 {3,S} +1 *1 R!H u1 {2,[S,D,T]} +2 Cb u0 {1,[S,D,T]} {3,B} {4,B} +3 Cb u0 {2,B} {6,B} +4 Cb u0 {2,B} {7,B} +5 *2 Cb u0 {6,B} {7,B} {8,S} +6 Cb u0 {3,B} {5,B} +7 Cb u0 {4,B} {5,B} +8 *3 H u0 {5,S} """, shortDesc = u"""""", longDesc = u""" - +Forbid a radical 1 atoms away from a phenyl side group from abstracting an H from the para-position +because the TS would be far too strained. Resonance form 1. """, ) forbidden( - label = "bridged56_1627", + label = "H_mig_from_p_position_of_phenyl_sidegroup_to_1_position_of_sidechain_res2", group = """ -1 *1 C u1 {2,S} {6,S} -2 *5 C u0 {1,S} {3,S} {7,S} -3 C u0 {2,S} {4,S} -4 C u0 {3,S} {5,S} -5 C u0 {4,S} {6,S} {7,S} -6 *4 C u0 {1,S} {5,S} -7 *2 C u0 {2,S} {5,S} {8,S} -8 *3 H u0 {7,S} +1 *1 R!H u1 {2,[S,D,T]} +2 C u0 {1,[S,D,T]} {3,D} {4,S} +3 C u0 {2,D} {6,S} +4 C u0 {2,S} {7,D} +5 *2 C u0 {6,D} {7,S} {8,S} +6 C u0 {3,S} {5,D} +7 C u0 {4,D} {5,S} +8 *3 H u0 {5,S} """, shortDesc = u"""""", longDesc = u""" - +Forbid a radical 1 atoms away from a phenyl side group from abstracting an H from the para-position +because the TS would be far too strained. Resonance form 2. """, ) forbidden( - label = "bridged56_1634", + label = "H_mig_from_p_position_of_phenyl_sidegroup_to_1_position_of_sidechain_res3", group = """ -1 *1 C u1 {2,S} {6,S} -2 C u0 {1,S} {3,S} {7,S} -3 *5 C u0 {2,S} {4,S} -4 *2 C u0 {3,S} {5,S} {8,S} -5 C u0 {4,S} {6,S} {7,S} -6 *4 C u0 {1,S} {5,S} -7 C u0 {2,S} {5,S} -8 *3 H u0 {4,S} +1 *1 R!H u1 {2,[S,D,T]} +2 C u0 {1,[S,D,T]} {3,S} {4,D} +3 C u0 {2,S} {6,D} +4 C u0 {2,D} {7,S} +5 *2 C u0 {6,S} {7,D} {8,S} +6 C u0 {3,D} {5,S} +7 C u0 {4,S} {5,D} +8 *3 H u0 {5,S} """, shortDesc = u"""""", longDesc = u""" - +Forbid a radical 1 atoms away from a phenyl side group from abstracting an H from the para-position +because the TS would be far too strained. Resonance form 3. """, ) forbidden( - label = "bridged56_7521", + label = "H_mig_from_p_position_of_phenyl_sidegroup_to_2_position_of_sidechain_res1", group = """ -1 *2 C u0 {2,S} {6,S} {8,S} -2 *5 C u0 {1,S} {3,S} {7,S} -3 C u0 {2,S} {4,S} -4 C u0 {3,S} {5,S} -5 *4 C u0 {4,S} {6,S} {7,S} -6 C u0 {1,S} {5,S} -7 *1 C u1 {2,S} {5,S} -8 *3 H u0 {1,S} +1 R!H u0 {2,[S,D,T]} {3,[S,D,T]} +2 Cb u0 {1,[S,D,T]} {4,B} {5,B} +3 *1 R!H u1 {1,[S,D,T]} +4 Cb u0 {2,B} {7,B} +5 Cb u0 {2,B} {8,B} +6 *2 Cb u0 {7,B} {8,B} {9,S} +7 Cb u0 {4,B} {6,B} +8 Cb u0 {5,B} {6,B} +9 *3 H u0 {6,S} """, shortDesc = u"""""", longDesc = u""" - +Forbid a radical 2 atoms away from a phenyl side group from abstracting an H from the para-position +because the TS would be far too strained. Resonance form 1. """, ) forbidden( - label = "fused55_212", + label = "H_mig_from_p_position_of_phenyl_sidegroup_to_2_position_of_sidechain_res2", group = """ -1 C u0 {2,S} {5,S} -2 C u0 {1,S} {3,S} {8,S} -3 *4 C u0 {2,S} {4,S} {6,S} -4 *1 C u1 {3,S} {5,S} -5 C u0 {1,S} {4,S} -6 *2 C u0 {3,S} {7,S} {9,S} -7 C u0 {6,S} {8,S} -8 C u0 {2,S} {7,S} -9 *3 H u0 {6,S} +1 R!H u0 {2,[S,D,T]} {3,[S,D,T]} +2 C u0 {1,[S,D,T]} {4,D} {5,S} +3 *1 R!H u1 {1,[S,D,T]} +4 C u0 {2,D} {7,S} +5 C u0 {2,S} {8,D} +6 *2 C u0 {7,D} {8,S} {9,S} +7 C u0 {4,S} {6,D} +8 C u0 {5,D} {6,S} +9 *3 H u0 {6,S} """, shortDesc = u"""""", longDesc = u""" - +Forbid a radical 2 atoms away from a phenyl side group from abstracting an H from the para-position +because the TS would be far too strained. Resonance form 2. """, ) forbidden( - label = "fused55_2123", + label = "H_mig_from_p_position_of_phenyl_sidegroup_to_2_position_of_sidechain_res3", group = """ -1 C u0 {2,S} {5,S} -2 C u0 {1,S} {3,S} {8,S} -3 *4 C u0 {2,S} {4,S} {6,S} -4 *1 C u1 {3,S} {5,S} -5 C u0 {1,S} {4,S} -6 *5 C u0 {3,S} {7,S} -7 *2 C u0 {6,S} {8,S} {9,S} -8 C u0 {2,S} {7,S} -9 *3 H u0 {7,S} +1 R!H u0 {2,[S,D,T]} {3,[S,D,T]} +2 C u0 {1,[S,D,T]} {4,S} {5,D} +3 *1 R!H u1 {1,[S,D,T]} +4 C u0 {2,S} {7,D} +5 C u0 {2,D} {8,S} +6 *2 C u0 {7,S} {8,D} {9,S} +7 C u0 {4,D} {6,S} +8 C u0 {5,S} {6,D} +9 *3 H u0 {6,S} """, shortDesc = u"""""", longDesc = u""" - +Forbid a radical 2 atoms away from a phenyl side group from abstracting an H from the para-position +because the TS would be far too strained. Resonance form 3. """, ) forbidden( - label = "fused55_2132", + label = "H_mig_from_p_position_of_phenyl_sidegroup_to_3_position_of_sidechain_res1", group = """ -1 C u0 {2,S} {5,S} -2 C u0 {1,S} {3,S} {8,S} -3 *4 C u0 {2,S} {4,S} {6,S} -4 *1 C u1 {3,S} {5,S} -5 C u0 {1,S} {4,S} -6 *2 C u0 {3,S} {7,S} {9,S} -7 *5 C u0 {6,S} {8,S} -8 C u0 {2,S} {7,S} -9 *3 H u0 {6,S} +1 R!H u0 {2,[S,D,T]} {3,[S,D,T]} +2 Cb u0 {1,[S,D,T]} {4,B} {5,B} +3 R!H u0 {1,[S,D,T]} {10,[S,D,T]} +4 Cb u0 {2,B} {7,B} +5 Cb u0 {2,B} {8,B} +6 *2 Cb u0 {7,B} {8,B} {9,S} +7 Cb u0 {4,B} {6,B} +8 Cb u0 {5,B} {6,B} +9 *3 H u0 {6,S} +10 *1 R!H u1 {3,[S,D,T]} """, shortDesc = u"""""", longDesc = u""" - +Forbid a radical 2 atoms away from a phenyl side group from abstracting an H from the para-position +because the TS would be far too strained. Resonance form 1. """, ) forbidden( - label = "fused55_2134", + label = "H_mig_from_p_position_of_phenyl_sidegroup_to_3_position_of_sidechain_res2", group = """ -1 C u0 {2,S} {5,S} -2 C u0 {1,S} {3,S} {8,S} -3 *4 C u0 {2,S} {4,S} {6,S} -4 *1 C u1 {3,S} {5,S} -5 C u0 {1,S} {4,S} -6 C u0 {3,S} {7,S} -7 *5 C u0 {6,S} {8,S} -8 *2 C u0 {2,S} {7,S} {9,S} -9 *3 H u0 {8,S} +1 R!H u0 {2,[S,D,T]} {3,[S,D,T]} +2 C u0 {1,[S,D,T]} {4,S} {5,D} +3 R!H u0 {1,[S,D,T]} {10,[S,D,T]} +4 C u0 {2,S} {7,D} +5 C u0 {2,D} {8,S} +6 *2 C u0 {7,S} {8,D} {9,S} +7 C u0 {4,D} {6,S} +8 C u0 {5,S} {6,D} +9 *3 H u0 {6,S} +10 *1 R!H u1 {3,[S,D,T]} """, shortDesc = u"""""", longDesc = u""" - +Forbid a radical 2 atoms away from a phenyl side group from abstracting an H from the para-position +because the TS would be far too strained. Resonance form 2. """, ) forbidden( - label = "fused55_2143", + label = "H_mig_from_p_position_of_phenyl_sidegroup_to_3_position_of_sidechain_res3", group = """ -1 C u0 {2,S} {5,S} -2 C u0 {1,S} {3,S} {8,S} -3 *4 C u0 {2,S} {4,S} {6,S} -4 *1 C u1 {3,S} {5,S} -5 C u0 {1,S} {4,S} -6 C u0 {3,S} {7,S} -7 *2 C u0 {6,S} {8,S} {9,S} -8 *5 C u0 {2,S} {7,S} -9 *3 H u0 {7,S} +1 R!H u0 {2,[S,D,T]} {3,[S,D,T]} +2 C u0 {1,[S,D,T]} {4,D} {5,S} +3 R!H u0 {1,[S,D,T]} {10,[S,D,T]} +4 C u0 {2,D} {7,S} +5 C u0 {2,S} {8,D} +6 *2 C u0 {7,D} {8,S} {9,S} +7 C u0 {4,S} {6,D} +8 C u0 {5,D} {6,S} +9 *3 H u0 {6,S} +10 *1 R!H u1 {3,[S,D,T]} """, shortDesc = u"""""", longDesc = u""" - +Forbid a radical 2 atoms away from a phenyl side group from abstracting an H from the para-position +because the TS would be far too strained. Resonance form 3. """, ) forbidden( - label = "fused55_2154", + label = "[CH2]C1=CC(C)CC=C1_1", group = """ -1 C u0 {2,S} {5,S} -2 *5 C u0 {1,S} {3,S} {8,S} -3 *4 C u0 {2,S} {4,S} {6,S} -4 *1 C u1 {3,S} {5,S} -5 C u0 {1,S} {4,S} -6 C u0 {3,S} {7,S} -7 C u0 {6,S} {8,S} -8 *2 C u0 {2,S} {7,S} {9,S} -9 *3 H u0 {8,S} +1 *5 C u0 {2,S} {3,S} {8,S} +2 *2 C u0 {1,S} {9,S} +3 C u0 {1,S} {4,S} +4 C u0 {3,S} {5,D} +5 C u0 {4,D} {6,S} +6 *4 C u0 {5,S} {7,S} {8,D} +7 *1 C u1 {6,S} +8 *6 C u0 {1,S} {6,D} +9 *3 H u0 {2,S} """, shortDesc = u"""""", longDesc = @@ -5186,18 +5293,18 @@ ) forbidden( - label = "fused55_2312", + label = "[CH2]C1=CC(C)CC=C1_2", group = """ -1 C u0 {2,S} {5,S} -2 C u0 {1,S} {3,S} {8,S} -3 *5 C u0 {2,S} {4,S} {6,S} -4 *1 C u1 {3,S} {5,S} -5 *4 C u0 {1,S} {4,S} -6 C u0 {3,S} {7,S} -7 *2 C u0 {6,S} {8,S} {9,S} -8 C u0 {2,S} {7,S} -9 *3 H u0 {7,S} +1 *5 C u0 {2,S} {3,S} {8,S} +2 C u0 {1,S} +3 *2 C u0 {1,S} {4,S} {9,S} +4 C u0 {3,S} {5,D} +5 C u0 {4,D} {6,S} +6 *4 C u0 {5,S} {7,S} {8,D} +7 *1 C u1 {6,S} +8 *6 C u0 {1,S} {6,D} +9 *3 H u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -5207,18 +5314,18 @@ ) forbidden( - label = "fused55_2332", + label = "[CH2]C1=CC(C)CC=C1_3", group = """ -1 C u0 {2,S} {5,S} -2 C u0 {1,S} {3,S} {8,S} -3 C u0 {2,S} {4,S} {6,S} -4 *1 C u1 {3,S} {5,S} -5 C u0 {1,S} {4,S} -6 *2 C u0 {3,S} {7,S} {9,S} -7 *5 C u0 {6,S} {8,S} -8 C u0 {2,S} {7,S} -9 *3 H u0 {6,S} +1 C u0 {2,S} {3,S} {8,S} +2 C u0 {1,S} +3 *2 C u0 {1,S} {4,S} {9,S} +4 *5 C u0 {3,S} {5,D} +5 *6 C u0 {4,D} {6,S} +6 *4 C u0 {5,S} {7,S} {8,D} +7 *1 C u1 {6,S} +8 C u0 {1,S} {6,D} +9 *3 H u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -5228,18 +5335,17 @@ ) forbidden( - label = "fused55_2334", - group = -""" -1 C u0 {2,S} {5,S} -2 C u0 {1,S} {3,S} {8,S} -3 C u0 {2,S} {4,S} {6,S} -4 *1 C u1 {3,S} {5,S} -5 *4 C u0 {1,S} {4,S} -6 C u0 {3,S} {7,S} -7 *5 C u0 {6,S} {8,S} -8 *2 C u0 {2,S} {7,S} {9,S} -9 *3 H u0 {8,S} + label = "bridged56_1243", + group = +""" +1 *1 C u1 {2,S} {6,S} +2 *4 C u0 {1,S} {3,S} {7,S} +3 *2 C u0 {2,S} {4,S} {8,S} +4 *5 C u0 {3,S} {5,S} +5 C u0 {4,S} {6,S} {7,S} +6 C u0 {1,S} {5,S} +7 C u0 {2,S} {5,S} +8 *3 H u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -5249,18 +5355,17 @@ ) forbidden( - label = "fused55_2343", + label = "bridged56_1254", group = """ -1 C u0 {2,S} {5,S} -2 C u0 {1,S} {3,S} {8,S} -3 C u0 {2,S} {4,S} {6,S} -4 *1 C u1 {3,S} {5,S} -5 *4 C u0 {1,S} {4,S} -6 C u0 {3,S} {7,S} -7 *2 C u0 {6,S} {8,S} {9,S} -8 *5 C u0 {2,S} {7,S} -9 *3 H u0 {7,S} +1 *1 C u1 {2,S} {6,S} +2 *4 C u0 {1,S} {3,S} {7,S} +3 C u0 {2,S} {4,S} +4 *2 C u0 {3,S} {5,S} {8,S} +5 *5 C u0 {4,S} {6,S} {7,S} +6 C u0 {1,S} {5,S} +7 C u0 {2,S} {5,S} +8 *3 H u0 {4,S} """, shortDesc = u"""""", longDesc = @@ -5270,18 +5375,17 @@ ) forbidden( - label = "fused55_2354", + label = "bridged56_1257", group = """ -1 C u0 {2,S} {5,S} -2 *5 C u0 {1,S} {3,S} {8,S} -3 C u0 {2,S} {4,S} {6,S} -4 *1 C u1 {3,S} {5,S} -5 *4 C u0 {1,S} {4,S} -6 C u0 {3,S} {7,S} -7 C u0 {6,S} {8,S} -8 *2 C u0 {2,S} {7,S} {9,S} -9 *3 H u0 {8,S} +1 *1 C u1 {2,S} {6,S} +2 *4 C u0 {1,S} {3,S} {7,S} +3 C u0 {2,S} {4,S} +4 C u0 {3,S} {5,S} +5 *5 C u0 {4,S} {6,S} {7,S} +6 C u0 {1,S} {5,S} +7 *2 C u0 {2,S} {5,S} {8,S} +8 *3 H u0 {7,S} """, shortDesc = u"""""", longDesc = @@ -5291,18 +5395,17 @@ ) forbidden( - label = "fused55_3223", + label = "bridged56_1623", group = """ -1 C u0 {2,S} {5,S} -2 C u0 {1,S} {3,S} {8,S} -3 C u0 {2,S} {4,S} {6,S} -4 *4 C u0 {3,S} {5,S} -5 *1 C u1 {1,S} {4,S} -6 *5 C u0 {3,S} {7,S} -7 *2 C u0 {6,S} {8,S} {9,S} -8 C u0 {2,S} {7,S} -9 *3 H u0 {7,S} +1 *1 C u1 {2,S} {6,S} +2 *5 C u0 {1,S} {3,S} {7,S} +3 *2 C u0 {2,S} {4,S} {8,S} +4 C u0 {3,S} {5,S} +5 C u0 {4,S} {6,S} {7,S} +6 *4 C u0 {1,S} {5,S} +7 C u0 {2,S} {5,S} +8 *3 H u0 {3,S} """, shortDesc = u"""""", longDesc = @@ -5312,18 +5415,17 @@ ) forbidden( - label = "fused55_3245", + label = "bridged56_1627", group = """ -1 C u0 {2,S} {5,S} -2 C u0 {1,S} {3,S} {8,S} -3 C u0 {2,S} {4,S} {6,S} -4 *4 C u0 {3,S} {5,S} -5 *1 C u1 {1,S} {4,S} -6 C u0 {3,S} {7,S} -7 *2 C u0 {6,S} {8,S} {9,S} -8 *5 C u0 {2,S} {7,S} -9 *3 H u0 {7,S} +1 *1 C u1 {2,S} {6,S} +2 *5 C u0 {1,S} {3,S} {7,S} +3 C u0 {2,S} {4,S} +4 C u0 {3,S} {5,S} +5 C u0 {4,S} {6,S} {7,S} +6 *4 C u0 {1,S} {5,S} +7 *2 C u0 {2,S} {5,S} {8,S} +8 *3 H u0 {7,S} """, shortDesc = u"""""", longDesc = @@ -5333,18 +5435,17 @@ ) forbidden( - label = "fused55_3423", + label = "bridged56_1634", group = """ -1 *4 C u0 {2,S} {5,S} -2 C u0 {1,S} {3,S} {8,S} -3 C u0 {2,S} {4,S} {6,S} -4 C u0 {3,S} {5,S} -5 *1 C u1 {1,S} {4,S} -6 *5 C u0 {3,S} {7,S} -7 *2 C u0 {6,S} {8,S} {9,S} -8 C u0 {2,S} {7,S} -9 *3 H u0 {7,S} +1 *1 C u1 {2,S} {6,S} +2 C u0 {1,S} {3,S} {7,S} +3 *5 C u0 {2,S} {4,S} +4 *2 C u0 {3,S} {5,S} {8,S} +5 C u0 {4,S} {6,S} {7,S} +6 *4 C u0 {1,S} {5,S} +7 C u0 {2,S} {5,S} +8 *3 H u0 {4,S} """, shortDesc = u"""""", longDesc = @@ -5354,18 +5455,17 @@ ) forbidden( - label = "fused55_3443", + label = "bridged56_7521", group = """ -1 *4 C u0 {2,S} {5,S} -2 C u0 {1,S} {3,S} {8,S} -3 C u0 {2,S} {4,S} {6,S} +1 *2 C u0 {2,S} {6,S} {8,S} +2 *5 C u0 {1,S} {3,S} {7,S} +3 C u0 {2,S} {4,S} 4 C u0 {3,S} {5,S} -5 *1 C u1 {1,S} {4,S} -6 C u0 {3,S} {7,S} -7 *2 C u0 {6,S} {8,S} {9,S} -8 *5 C u0 {2,S} {7,S} -9 *3 H u0 {7,S} +5 *4 C u0 {4,S} {6,S} {7,S} +6 C u0 {1,S} {5,S} +7 *1 C u1 {2,S} {5,S} +8 *3 H u0 {1,S} """, shortDesc = u"""""", longDesc = @@ -5375,63 +5475,58 @@ ) forbidden( - label = "fused56D_1", + label = "fulvene_H_mig_ring_edge_to_tail", group = """ -1 C u0 {2,S} {5,S} -2 C u0 {1,S} {3,S} {9,S} -3 *6 C u0 {2,S} {4,S} {6,D} -4 *4 C u0 {3,S} {5,S} -5 *1 C u1 {1,S} {4,S} -6 *5 C u0 {3,D} {7,S} -7 *2 C u0 {6,S} {8,S} {10,S} -8 C u0 {7,S} {9,S} -9 C u0 {2,S} {8,S} -10 *3 H u0 {7,S} +1 *1 C u1 {2,S} +2 C u0 {1,S} {3,D} {4,S} +3 C u0 {2,D} {5,S} +4 C u0 {2,S} {6,D} +5 *2 C u0 {3,S} {6,S} {7,S} +6 C u0 {4,D} {5,S} +7 *3 H u0 {5,S} """, shortDesc = u"""""", longDesc = u""" - +Prevents the fulvene + H radical with radical site on the tail from abstracting an H +from the far edge of the ring """, ) forbidden( - label = "fused56D_2", + label = "fulvene_H_mig_tail_to_ring_edge", group = """ -1 C u0 {2,S} {5,S} -2 C u0 {1,S} {3,S} {9,S} -3 *6 C u0 {2,S} {4,S} {6,D} -4 *5 C u0 {3,S} {5,S} -5 *2 C u0 {1,S} {4,S} {10,S} -6 *4 C u0 {3,D} {7,S} -7 *1 C u1 {6,S} {8,S} -8 C u0 {7,S} {9,S} -9 C u0 {2,S} {8,S} -10 *3 H u0 {5,S} +1 *2 C u1 {2,S} {7,S} +2 C u0 {1,S} {3,D} {4,S} +3 C u0 {2,D} {5,S} +4 C u0 {2,S} {6,D} +5 *1 C u0 {3,S} {6,S} +6 C u0 {4,D} {5,S} +7 *3 H u0 {1,S} """, shortDesc = u"""""", longDesc = u""" - +Prevents the fulvene + H radical with radical site on the ring-edge from abstracting an H +from the end of the tail """, ) forbidden( - label = "fused56_212", + label = "fused55_212", group = """ -1 C u0 {2,S} {5,S} -2 C u0 {1,S} {3,S} {9,S} -3 *4 C u0 {2,S} {4,S} {6,S} -4 *1 C u1 {3,S} {5,S} -5 C u0 {1,S} {4,S} -6 *2 C u0 {3,S} {7,S} {10,S} -7 C u0 {6,S} {8,S} -8 C u0 {7,S} {9,S} -9 C u0 {2,S} {8,S} -10 *3 H u0 {6,S} +1 C u0 {2,S} {5,S} +2 C u0 {1,S} {3,S} {8,S} +3 *4 C u0 {2,S} {4,S} {6,S} +4 *1 C u1 {3,S} {5,S} +5 C u0 {1,S} {4,S} +6 *2 C u0 {3,S} {7,S} {9,S} +7 C u0 {6,S} {8,S} +8 C u0 {2,S} {7,S} +9 *3 H u0 {6,S} """, shortDesc = u"""""", longDesc = @@ -5441,19 +5536,18 @@ ) forbidden( - label = "fused56_2123", + label = "fused55_2123", group = """ -1 C u0 {2,S} {5,S} -2 C u0 {1,S} {3,S} {9,S} -3 *4 C u0 {2,S} {4,S} {6,S} -4 *1 C u1 {3,S} {5,S} -5 C u0 {1,S} {4,S} -6 *5 C u0 {3,S} {7,S} -7 *2 C u0 {6,S} {8,S} {10,S} -8 C u0 {7,S} {9,S} -9 C u0 {2,S} {8,S} -10 *3 H u0 {7,S} +1 C u0 {2,S} {5,S} +2 C u0 {1,S} {3,S} {8,S} +3 *4 C u0 {2,S} {4,S} {6,S} +4 *1 C u1 {3,S} {5,S} +5 C u0 {1,S} {4,S} +6 *5 C u0 {3,S} {7,S} +7 *2 C u0 {6,S} {8,S} {9,S} +8 C u0 {2,S} {7,S} +9 *3 H u0 {7,S} """, shortDesc = u"""""", longDesc = @@ -5463,19 +5557,18 @@ ) forbidden( - label = "fused56_2132", + label = "fused55_2132", group = """ -1 C u0 {2,S} {5,S} -2 C u0 {1,S} {3,S} {9,S} -3 *4 C u0 {2,S} {4,S} {6,S} -4 *1 C u1 {3,S} {5,S} -5 C u0 {1,S} {4,S} -6 *2 C u0 {3,S} {7,S} {10,S} -7 *5 C u0 {6,S} {8,S} -8 C u0 {7,S} {9,S} -9 C u0 {2,S} {8,S} -10 *3 H u0 {6,S} +1 C u0 {2,S} {5,S} +2 C u0 {1,S} {3,S} {8,S} +3 *4 C u0 {2,S} {4,S} {6,S} +4 *1 C u1 {3,S} {5,S} +5 C u0 {1,S} {4,S} +6 *2 C u0 {3,S} {7,S} {9,S} +7 *5 C u0 {6,S} {8,S} +8 C u0 {2,S} {7,S} +9 *3 H u0 {6,S} """, shortDesc = u"""""", longDesc = @@ -5485,19 +5578,18 @@ ) forbidden( - label = "fused56_2134", + label = "fused55_2134", group = """ -1 C u0 {2,S} {5,S} -2 C u0 {1,S} {3,S} {9,S} -3 *4 C u0 {2,S} {4,S} {6,S} -4 *1 C u1 {3,S} {5,S} -5 C u0 {1,S} {4,S} -6 C u0 {3,S} {7,S} -7 *5 C u0 {6,S} {8,S} -8 *2 C u0 {7,S} {9,S} {10,S} -9 C u0 {2,S} {8,S} -10 *3 H u0 {8,S} +1 C u0 {2,S} {5,S} +2 C u0 {1,S} {3,S} {8,S} +3 *4 C u0 {2,S} {4,S} {6,S} +4 *1 C u1 {3,S} {5,S} +5 C u0 {1,S} {4,S} +6 C u0 {3,S} {7,S} +7 *5 C u0 {6,S} {8,S} +8 *2 C u0 {2,S} {7,S} {9,S} +9 *3 H u0 {8,S} """, shortDesc = u"""""", longDesc = @@ -5507,19 +5599,18 @@ ) forbidden( - label = "fused56_2143", - group = -""" -1 C u0 {2,S} {5,S} -2 C u0 {1,S} {3,S} {9,S} -3 *4 C u0 {2,S} {4,S} {6,S} -4 *1 C u1 {3,S} {5,S} -5 C u0 {1,S} {4,S} -6 C u0 {3,S} {7,S} -7 *2 C u0 {6,S} {8,S} {10,S} -8 *5 C u0 {7,S} {9,S} -9 C u0 {2,S} {8,S} -10 *3 H u0 {7,S} + label = "fused55_2143", + group = +""" +1 C u0 {2,S} {5,S} +2 C u0 {1,S} {3,S} {8,S} +3 *4 C u0 {2,S} {4,S} {6,S} +4 *1 C u1 {3,S} {5,S} +5 C u0 {1,S} {4,S} +6 C u0 {3,S} {7,S} +7 *2 C u0 {6,S} {8,S} {9,S} +8 *5 C u0 {2,S} {7,S} +9 *3 H u0 {7,S} """, shortDesc = u"""""", longDesc = @@ -5529,19 +5620,18 @@ ) forbidden( - label = "fused56_2145", + label = "fused55_2154", group = """ -1 C u0 {2,S} {5,S} -2 C u0 {1,S} {3,S} {9,S} -3 *4 C u0 {2,S} {4,S} {6,S} -4 *1 C u1 {3,S} {5,S} -5 C u0 {1,S} {4,S} -6 C u0 {3,S} {7,S} -7 C u0 {6,S} {8,S} -8 *5 C u0 {7,S} {9,S} -9 *2 C u0 {2,S} {8,S} {10,S} -10 *3 H u0 {9,S} +1 C u0 {2,S} {5,S} +2 *5 C u0 {1,S} {3,S} {8,S} +3 *4 C u0 {2,S} {4,S} {6,S} +4 *1 C u1 {3,S} {5,S} +5 C u0 {1,S} {4,S} +6 C u0 {3,S} {7,S} +7 C u0 {6,S} {8,S} +8 *2 C u0 {2,S} {7,S} {9,S} +9 *3 H u0 {8,S} """, shortDesc = u"""""", longDesc = @@ -5551,19 +5641,18 @@ ) forbidden( - label = "fused56_2154", + label = "fused55_2312", group = """ -1 C u0 {2,S} {5,S} -2 C u0 {1,S} {3,S} {9,S} -3 *4 C u0 {2,S} {4,S} {6,S} -4 *1 C u1 {3,S} {5,S} -5 C u0 {1,S} {4,S} -6 C u0 {3,S} {7,S} -7 C u0 {6,S} {8,S} -8 *2 C u0 {7,S} {9,S} {10,S} -9 *5 C u0 {2,S} {8,S} -10 *3 H u0 {8,S} +1 C u0 {2,S} {5,S} +2 C u0 {1,S} {3,S} {8,S} +3 *5 C u0 {2,S} {4,S} {6,S} +4 *1 C u1 {3,S} {5,S} +5 *4 C u0 {1,S} {4,S} +6 C u0 {3,S} {7,S} +7 *2 C u0 {6,S} {8,S} {9,S} +8 C u0 {2,S} {7,S} +9 *3 H u0 {7,S} """, shortDesc = u"""""", longDesc = @@ -5573,19 +5662,18 @@ ) forbidden( - label = "fused56_2165", + label = "fused55_2332", group = """ -1 C u0 {2,S} {5,S} -2 *5 C u0 {1,S} {3,S} {9,S} -3 *4 C u0 {2,S} {4,S} {6,S} -4 *1 C u1 {3,S} {5,S} -5 C u0 {1,S} {4,S} -6 C u0 {3,S} {7,S} -7 C u0 {6,S} {8,S} -8 C u0 {7,S} {9,S} -9 *2 C u0 {2,S} {8,S} {10,S} -10 *3 H u0 {9,S} +1 C u0 {2,S} {5,S} +2 C u0 {1,S} {3,S} {8,S} +3 C u0 {2,S} {4,S} {6,S} +4 *1 C u1 {3,S} {5,S} +5 C u0 {1,S} {4,S} +6 *2 C u0 {3,S} {7,S} {9,S} +7 *5 C u0 {6,S} {8,S} +8 C u0 {2,S} {7,S} +9 *3 H u0 {6,S} """, shortDesc = u"""""", longDesc = @@ -5595,19 +5683,18 @@ ) forbidden( - label = "fused56_2312", + label = "fused55_2334", group = """ -1 C u0 {2,S} {5,S} -2 C u0 {1,S} {3,S} {9,S} -3 *5 C u0 {2,S} {4,S} {6,S} -4 *1 C u1 {3,S} {5,S} -5 *4 C u0 {1,S} {4,S} -6 *2 C u0 {3,S} {7,S} {10,S} -7 C u0 {6,S} {8,S} -8 C u0 {7,S} {9,S} -9 C u0 {2,S} {8,S} -10 *3 H u0 {6,S} +1 C u0 {2,S} {5,S} +2 C u0 {1,S} {3,S} {8,S} +3 C u0 {2,S} {4,S} {6,S} +4 *1 C u1 {3,S} {5,S} +5 *4 C u0 {1,S} {4,S} +6 C u0 {3,S} {7,S} +7 *5 C u0 {6,S} {8,S} +8 *2 C u0 {2,S} {7,S} {9,S} +9 *3 H u0 {8,S} """, shortDesc = u"""""", longDesc = @@ -5617,19 +5704,18 @@ ) forbidden( - label = "fused56_2323", + label = "fused55_2343", group = """ -1 C u0 {2,S} {5,S} -2 C u0 {1,S} {3,S} {9,S} -3 C u0 {2,S} {4,S} {6,S} -4 *1 C u1 {3,S} {5,S} -5 *4 C u0 {1,S} {4,S} -6 *5 C u0 {3,S} {7,S} -7 *2 C u0 {6,S} {8,S} {10,S} -8 C u0 {7,S} {9,S} -9 C u0 {2,S} {8,S} -10 *3 H u0 {7,S} +1 C u0 {2,S} {5,S} +2 C u0 {1,S} {3,S} {8,S} +3 C u0 {2,S} {4,S} {6,S} +4 *1 C u1 {3,S} {5,S} +5 *4 C u0 {1,S} {4,S} +6 C u0 {3,S} {7,S} +7 *2 C u0 {6,S} {8,S} {9,S} +8 *5 C u0 {2,S} {7,S} +9 *3 H u0 {7,S} """, shortDesc = u"""""", longDesc = @@ -5639,19 +5725,18 @@ ) forbidden( - label = "fused56_2343", + label = "fused55_2354", group = """ -1 C u0 {2,S} {5,S} -2 C u0 {1,S} {3,S} {9,S} -3 C u0 {2,S} {4,S} {6,S} -4 *1 C u1 {3,S} {5,S} -5 *4 C u0 {1,S} {4,S} -6 C u0 {3,S} {7,S} -7 *2 C u0 {6,S} {8,S} {10,S} -8 *5 C u0 {7,S} {9,S} -9 C u0 {2,S} {8,S} -10 *3 H u0 {7,S} +1 C u0 {2,S} {5,S} +2 *5 C u0 {1,S} {3,S} {8,S} +3 C u0 {2,S} {4,S} {6,S} +4 *1 C u1 {3,S} {5,S} +5 *4 C u0 {1,S} {4,S} +6 C u0 {3,S} {7,S} +7 C u0 {6,S} {8,S} +8 *2 C u0 {2,S} {7,S} {9,S} +9 *3 H u0 {8,S} """, shortDesc = u"""""", longDesc = @@ -5661,19 +5746,18 @@ ) forbidden( - label = "fused56_2354", + label = "fused55_3223", group = """ -1 C u0 {2,S} {5,S} -2 C u0 {1,S} {3,S} {9,S} -3 C u0 {2,S} {4,S} {6,S} -4 *1 C u1 {3,S} {5,S} -5 *4 C u0 {1,S} {4,S} -6 C u0 {3,S} {7,S} -7 C u0 {6,S} {8,S} -8 *2 C u0 {7,S} {9,S} {10,S} -9 *5 C u0 {2,S} {8,S} -10 *3 H u0 {8,S} +1 C u0 {2,S} {5,S} +2 C u0 {1,S} {3,S} {8,S} +3 C u0 {2,S} {4,S} {6,S} +4 *4 C u0 {3,S} {5,S} +5 *1 C u1 {1,S} {4,S} +6 *5 C u0 {3,S} {7,S} +7 *2 C u0 {6,S} {8,S} {9,S} +8 C u0 {2,S} {7,S} +9 *3 H u0 {7,S} """, shortDesc = u"""""", longDesc = @@ -5683,19 +5767,18 @@ ) forbidden( - label = "fused56_2365", + label = "fused55_3245", group = """ -1 C u0 {2,S} {5,S} -2 *5 C u0 {1,S} {3,S} {9,S} -3 C u0 {2,S} {4,S} {6,S} -4 *1 C u1 {3,S} {5,S} -5 *4 C u0 {1,S} {4,S} -6 C u0 {3,S} {7,S} -7 C u0 {6,S} {8,S} -8 C u0 {7,S} {9,S} -9 *2 C u0 {2,S} {8,S} {10,S} -10 *3 H u0 {9,S} +1 C u0 {2,S} {5,S} +2 C u0 {1,S} {3,S} {8,S} +3 C u0 {2,S} {4,S} {6,S} +4 *4 C u0 {3,S} {5,S} +5 *1 C u1 {1,S} {4,S} +6 C u0 {3,S} {7,S} +7 *2 C u0 {6,S} {8,S} {9,S} +8 *5 C u0 {2,S} {7,S} +9 *3 H u0 {7,S} """, shortDesc = u"""""", longDesc = @@ -5705,19 +5788,18 @@ ) forbidden( - label = "fused56_3212", + label = "fused55_3423", group = """ -1 C u0 {2,S} {5,S} -2 C u0 {1,S} {3,S} {9,S} -3 *5 C u0 {2,S} {4,S} {6,S} -4 *4 C u0 {3,S} {5,S} -5 *1 C u1 {1,S} {4,S} -6 *2 C u0 {3,S} {7,S} {10,S} -7 C u0 {6,S} {8,S} -8 C u0 {7,S} {9,S} -9 C u0 {2,S} {8,S} -10 *3 H u0 {6,S} +1 *4 C u0 {2,S} {5,S} +2 C u0 {1,S} {3,S} {8,S} +3 C u0 {2,S} {4,S} {6,S} +4 C u0 {3,S} {5,S} +5 *1 C u1 {1,S} {4,S} +6 *5 C u0 {3,S} {7,S} +7 *2 C u0 {6,S} {8,S} {9,S} +8 C u0 {2,S} {7,S} +9 *3 H u0 {7,S} """, shortDesc = u"""""", longDesc = @@ -5727,19 +5809,18 @@ ) forbidden( - label = "fused56_3223", + label = "fused55_3443", group = """ -1 C u0 {2,S} {5,S} -2 C u0 {1,S} {3,S} {9,S} -3 C u0 {2,S} {4,S} {6,S} -4 *4 C u0 {3,S} {5,S} -5 *1 C u1 {1,S} {4,S} -6 *5 C u0 {3,S} {7,S} -7 *2 C u0 {6,S} {8,S} {10,S} -8 C u0 {7,S} {9,S} -9 C u0 {2,S} {8,S} -10 *3 H u0 {7,S} +1 *4 C u0 {2,S} {5,S} +2 C u0 {1,S} {3,S} {8,S} +3 C u0 {2,S} {4,S} {6,S} +4 C u0 {3,S} {5,S} +5 *1 C u1 {1,S} {4,S} +6 C u0 {3,S} {7,S} +7 *2 C u0 {6,S} {8,S} {9,S} +8 *5 C u0 {2,S} {7,S} +9 *3 H u0 {7,S} """, shortDesc = u"""""", longDesc = @@ -5749,17 +5830,17 @@ ) forbidden( - label = "fused56_3243", + label = "fused56D_1", group = """ 1 C u0 {2,S} {5,S} 2 C u0 {1,S} {3,S} {9,S} -3 C u0 {2,S} {4,S} {6,S} +3 *6 C u0 {2,S} {4,S} {6,D} 4 *4 C u0 {3,S} {5,S} 5 *1 C u1 {1,S} {4,S} -6 C u0 {3,S} {7,S} +6 *5 C u0 {3,D} {7,S} 7 *2 C u0 {6,S} {8,S} {10,S} -8 *5 C u0 {7,S} {9,S} +8 C u0 {7,S} {9,S} 9 C u0 {2,S} {8,S} 10 *3 H u0 {7,S} """, @@ -5771,19 +5852,19 @@ ) forbidden( - label = "fused56_3412", + label = "fused56D_2", group = """ -1 *4 C u0 {2,S} {5,S} +1 C u0 {2,S} {5,S} 2 C u0 {1,S} {3,S} {9,S} -3 *5 C u0 {2,S} {4,S} {6,S} -4 C u0 {3,S} {5,S} -5 *1 C u1 {1,S} {4,S} -6 *2 C u0 {3,S} {7,S} {10,S} -7 C u0 {6,S} {8,S} +3 *6 C u0 {2,S} {4,S} {6,D} +4 *5 C u0 {3,S} {5,S} +5 *2 C u0 {1,S} {4,S} {10,S} +6 *4 C u0 {3,D} {7,S} +7 *1 C u1 {6,S} {8,S} 8 C u0 {7,S} {9,S} 9 C u0 {2,S} {8,S} -10 *3 H u0 {6,S} +10 *3 H u0 {5,S} """, shortDesc = u"""""", longDesc = @@ -5793,16 +5874,16 @@ ) forbidden( - label = "fused56_3432", + label = "fused56_212", group = """ -1 *4 C u0 {2,S} {5,S} +1 C u0 {2,S} {5,S} 2 C u0 {1,S} {3,S} {9,S} -3 C u0 {2,S} {4,S} {6,S} -4 C u0 {3,S} {5,S} -5 *1 C u1 {1,S} {4,S} +3 *4 C u0 {2,S} {4,S} {6,S} +4 *1 C u1 {3,S} {5,S} +5 C u0 {1,S} {4,S} 6 *2 C u0 {3,S} {7,S} {10,S} -7 *5 C u0 {6,S} {8,S} +7 C u0 {6,S} {8,S} 8 C u0 {7,S} {9,S} 9 C u0 {2,S} {8,S} 10 *3 H u0 {6,S} @@ -5815,20 +5896,19 @@ ) forbidden( - label = "linked55_2112", + label = "fused56_2123", group = """ 1 C u0 {2,S} {5,S} -2 C u0 {1,S} {3,S} +2 C u0 {1,S} {3,S} {9,S} 3 *4 C u0 {2,S} {4,S} {6,S} 4 *1 C u1 {3,S} {5,S} 5 C u0 {1,S} {4,S} -6 *5 C u0 {3,S} {7,S} {10,S} -7 *2 C u0 {6,S} {8,S} {11,S} +6 *5 C u0 {3,S} {7,S} +7 *2 C u0 {6,S} {8,S} {10,S} 8 C u0 {7,S} {9,S} -9 C u0 {8,S} {10,S} -10 C u0 {6,S} {9,S} -11 *3 H u0 {7,S} +9 C u0 {2,S} {8,S} +10 *3 H u0 {7,S} """, shortDesc = u"""""", longDesc = @@ -5838,20 +5918,19 @@ ) forbidden( - label = "linked55_2123", + label = "fused56_2132", group = """ 1 C u0 {2,S} {5,S} -2 C u0 {1,S} {3,S} +2 C u0 {1,S} {3,S} {9,S} 3 *4 C u0 {2,S} {4,S} {6,S} 4 *1 C u1 {3,S} {5,S} 5 C u0 {1,S} {4,S} -6 C u0 {3,S} {7,S} {10,S} +6 *2 C u0 {3,S} {7,S} {10,S} 7 *5 C u0 {6,S} {8,S} -8 *2 C u0 {7,S} {9,S} {11,S} -9 C u0 {8,S} {10,S} -10 C u0 {6,S} {9,S} -11 *3 H u0 {8,S} +8 C u0 {7,S} {9,S} +9 C u0 {2,S} {8,S} +10 *3 H u0 {6,S} """, shortDesc = u"""""", longDesc = @@ -5861,20 +5940,19 @@ ) forbidden( - label = "linked55_2133", + label = "fused56_2134", group = """ 1 C u0 {2,S} {5,S} -2 C u0 {1,S} {3,S} +2 C u0 {1,S} {3,S} {9,S} 3 *4 C u0 {2,S} {4,S} {6,S} 4 *1 C u1 {3,S} {5,S} 5 C u0 {1,S} {4,S} -6 C u0 {3,S} {7,S} {10,S} -7 C u0 {6,S} {8,S} -8 *2 C u0 {7,S} {9,S} {11,S} -9 *5 C u0 {8,S} {10,S} -10 C u0 {6,S} {9,S} -11 *3 H u0 {8,S} +6 C u0 {3,S} {7,S} +7 *5 C u0 {6,S} {8,S} +8 *2 C u0 {7,S} {9,S} {10,S} +9 C u0 {2,S} {8,S} +10 *3 H u0 {8,S} """, shortDesc = u"""""", longDesc = @@ -5884,20 +5962,19 @@ ) forbidden( - label = "linked55_2333", + label = "fused56_2143", group = """ 1 C u0 {2,S} {5,S} -2 C u0 {1,S} {3,S} -3 C u0 {2,S} {4,S} {6,S} +2 C u0 {1,S} {3,S} {9,S} +3 *4 C u0 {2,S} {4,S} {6,S} 4 *1 C u1 {3,S} {5,S} -5 *4 C u0 {1,S} {4,S} -6 C u0 {3,S} {7,S} {10,S} -7 C u0 {6,S} {8,S} -8 *2 C u0 {7,S} {9,S} {11,S} -9 *5 C u0 {8,S} {10,S} -10 C u0 {6,S} {9,S} -11 *3 H u0 {8,S} +5 C u0 {1,S} {4,S} +6 C u0 {3,S} {7,S} +7 *2 C u0 {6,S} {8,S} {10,S} +8 *5 C u0 {7,S} {9,S} +9 C u0 {2,S} {8,S} +10 *3 H u0 {7,S} """, shortDesc = u"""""", longDesc = @@ -5907,20 +5984,19 @@ ) forbidden( - label = "linked55_3223", + label = "fused56_2145", group = """ 1 C u0 {2,S} {5,S} -2 C u0 {1,S} {3,S} -3 C u0 {2,S} {4,S} {6,S} -4 *4 C u0 {3,S} {5,S} -5 *1 C u1 {1,S} {4,S} -6 C u0 {3,S} {7,S} {10,S} -7 *5 C u0 {6,S} {8,S} -8 *2 C u0 {7,S} {9,S} {11,S} -9 C u0 {8,S} {10,S} -10 C u0 {6,S} {9,S} -11 *3 H u0 {8,S} +2 C u0 {1,S} {3,S} {9,S} +3 *4 C u0 {2,S} {4,S} {6,S} +4 *1 C u1 {3,S} {5,S} +5 C u0 {1,S} {4,S} +6 C u0 {3,S} {7,S} +7 C u0 {6,S} {8,S} +8 *5 C u0 {7,S} {9,S} +9 *2 C u0 {2,S} {8,S} {10,S} +10 *3 H u0 {9,S} """, shortDesc = u"""""", longDesc = @@ -5930,20 +6006,19 @@ ) forbidden( - label = "linked55_3323", + label = "fused56_2154", group = """ -1 *4 C u0 {2,S} {5,S} -2 C u0 {1,S} {3,S} -3 C u0 {2,S} {4,S} {6,S} -4 C u0 {3,S} {5,S} -5 *1 C u1 {1,S} {4,S} -6 C u0 {3,S} {7,S} {10,S} -7 *5 C u0 {6,S} {8,S} -8 *2 C u0 {7,S} {9,S} {11,S} -9 C u0 {8,S} {10,S} -10 C u0 {6,S} {9,S} -11 *3 H u0 {8,S} +1 C u0 {2,S} {5,S} +2 C u0 {1,S} {3,S} {9,S} +3 *4 C u0 {2,S} {4,S} {6,S} +4 *1 C u1 {3,S} {5,S} +5 C u0 {1,S} {4,S} +6 C u0 {3,S} {7,S} +7 C u0 {6,S} {8,S} +8 *2 C u0 {7,S} {9,S} {10,S} +9 *5 C u0 {2,S} {8,S} +10 *3 H u0 {8,S} """, shortDesc = u"""""", longDesc = @@ -5952,470 +6027,383 @@ """, ) -########## -#Forbid a radical 2 atoms away from a phenyl side group from abstracting an H from either the meta or para position forbidden( - label = "H_mig_from_p_position_of_phenyl_sidegroup_to_2_position_of_sidechain_res1", - group = + label = "fused56_2165", + group = """ -1 R!H u0 {2,[S,D,T]} {3,[S,D,T]} -2 Cb u0 {1,[S,D,T]} {4,B} {5,B} -3 *1 R!H u1 {1,[S,D,T]} -4 Cb u0 {2,B} {7,B} -5 Cb u0 {2,B} {8,B} -6 *2 Cb u0 {7,B} {8,B} {9,S} -7 Cb u0 {4,B} {6,B} -8 Cb u0 {5,B} {6,B} -9 *3 H u0 {6,S} +1 C u0 {2,S} {5,S} +2 *5 C u0 {1,S} {3,S} {9,S} +3 *4 C u0 {2,S} {4,S} {6,S} +4 *1 C u1 {3,S} {5,S} +5 C u0 {1,S} {4,S} +6 C u0 {3,S} {7,S} +7 C u0 {6,S} {8,S} +8 C u0 {7,S} {9,S} +9 *2 C u0 {2,S} {8,S} {10,S} +10 *3 H u0 {9,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" -Forbid a radical 2 atoms away from a phenyl side group from abstracting an H from the para-position -because the TS would be far too strained. Resonance form 1. -""", -) -forbidden( - label = "H_mig_from_p_position_of_phenyl_sidegroup_to_2_position_of_sidechain_res2", - group = -""" -1 R!H u0 {2,[S,D,T]} {3,[S,D,T]} -2 C u0 {1,[S,D,T]} {4,D} {5,S} -3 *1 R!H u1 {1,[S,D,T]} -4 C u0 {2,D} {7,S} -5 C u0 {2,S} {8,D} -6 *2 C u0 {7,D} {8,S} {9,S} -7 C u0 {4,S} {6,D} -8 C u0 {5,D} {6,S} -9 *3 H u0 {6,S} -""", - shortDesc = u"""""", - longDesc = -u""" -Forbid a radical 2 atoms away from a phenyl side group from abstracting an H from the para-position -because the TS would be far too strained. Resonance form 2. """, ) forbidden( - label = "H_mig_from_p_position_of_phenyl_sidegroup_to_2_position_of_sidechain_res3", - group = + label = "fused56_2312", + group = """ -1 R!H u0 {2,[S,D,T]} {3,[S,D,T]} -2 C u0 {1,[S,D,T]} {4,S} {5,D} -3 *1 R!H u1 {1,[S,D,T]} -4 C u0 {2,S} {7,D} -5 C u0 {2,D} {8,S} -6 *2 C u0 {7,S} {8,D} {9,S} -7 C u0 {4,D} {6,S} -8 C u0 {5,S} {6,D} -9 *3 H u0 {6,S} +1 C u0 {2,S} {5,S} +2 C u0 {1,S} {3,S} {9,S} +3 *5 C u0 {2,S} {4,S} {6,S} +4 *1 C u1 {3,S} {5,S} +5 *4 C u0 {1,S} {4,S} +6 *2 C u0 {3,S} {7,S} {10,S} +7 C u0 {6,S} {8,S} +8 C u0 {7,S} {9,S} +9 C u0 {2,S} {8,S} +10 *3 H u0 {6,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" -Forbid a radical 2 atoms away from a phenyl side group from abstracting an H from the para-position -because the TS would be far too strained. Resonance form 3. -""", -) -forbidden( - label = "H_mig_from_m_position_of_phenyl_sidegroup_to_2_position_of_sidechain_res1", - group = -""" -1 R!H u0 {2,[S,D,T]} {3,[S,D,T]} -2 Cb u0 {1,[S,D,T]} {4,B} {5,B} -3 *1 R!H u1 {1,[S,D,T]} -4 Cb u0 {2,B} {7,B} -5 Cb u0 {2,B} {8,B} -6 Cb u0 {7,B} {8,B} -7 *2 Cb u0 {4,B} {6,B} {9,S} -8 Cb u0 {5,B} {6,B} -9 *3 H u0 {7,S} -""", - shortDesc = u"""""", - longDesc = -u""" -Forbid a radical 2 atoms away from a phenyl side group from abstracting an H from the meta-position -because the TS would be far too strained. Resonance form 1. """, ) forbidden( - label = "H_mig_from_m_position_of_phenyl_sidegroup_to_2_position_of_sidechain_res2", - group = + label = "fused56_2323", + group = """ -1 R!H u0 {2,[S,D,T]} {3,[S,D,T]} -2 C u0 {1,[S,D,T]} {4,D} {5,S} -3 *1 R!H u1 {1,[S,D,T]} -4 C u0 {2,D} {7,S} -5 C u0 {2,S} {8,D} -6 C u0 {7,D} {8,S} -7 *2 C u0 {4,S} {6,D} {9,S} -8 C u0 {5,D} {6,S} -9 *3 H u0 {7,S} +1 C u0 {2,S} {5,S} +2 C u0 {1,S} {3,S} {9,S} +3 C u0 {2,S} {4,S} {6,S} +4 *1 C u1 {3,S} {5,S} +5 *4 C u0 {1,S} {4,S} +6 *5 C u0 {3,S} {7,S} +7 *2 C u0 {6,S} {8,S} {10,S} +8 C u0 {7,S} {9,S} +9 C u0 {2,S} {8,S} +10 *3 H u0 {7,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" -Forbid a radical 2 atoms away from a phenyl side group from abstracting an H from the meta-position -because the TS would be far too strained. Resonance form 2. -""", -) -forbidden( - label = "H_mig_from_m_position_of_phenyl_sidegroup_to_2_position_of_sidechain_res3", - group = -""" -1 R!H u0 {2,[S,D,T]} {3,[S,D,T]} -2 C u0 {1,[S,D,T]} {4,S} {5,D} -3 *1 R!H u1 {1,[S,D,T]} -4 C u0 {2,S} {7,D} -5 C u0 {2,D} {8,S} -6 C u0 {7,S} {8,D} -7 *2 C u0 {4,D} {6,S} {9,S} -8 C u0 {5,S} {6,D} -9 *3 H u0 {7,S} -""", - shortDesc = u"""""", - longDesc = -u""" -Forbid a radical 2 atoms away from a phenyl side group from abstracting an H from the meta-position -because the TS would be far too strained. Resonance form 3. """, ) -########## -########## -#Forbid a radical 1 atom away from a phenyl side group from abstracting an H from either the meta or para position forbidden( - label = "H_mig_from_p_position_of_phenyl_sidegroup_to_1_position_of_sidechain_res1", - group = + label = "fused56_2343", + group = """ -1 *1 R!H u1 {2,[S,D,T]} -2 Cb u0 {1,[S,D,T]} {3,B} {4,B} -3 Cb u0 {2,B} {6,B} -4 Cb u0 {2,B} {7,B} -5 *2 Cb u0 {6,B} {7,B} {8,S} -6 Cb u0 {3,B} {5,B} -7 Cb u0 {4,B} {5,B} -8 *3 H u0 {5,S} +1 C u0 {2,S} {5,S} +2 C u0 {1,S} {3,S} {9,S} +3 C u0 {2,S} {4,S} {6,S} +4 *1 C u1 {3,S} {5,S} +5 *4 C u0 {1,S} {4,S} +6 C u0 {3,S} {7,S} +7 *2 C u0 {6,S} {8,S} {10,S} +8 *5 C u0 {7,S} {9,S} +9 C u0 {2,S} {8,S} +10 *3 H u0 {7,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" -Forbid a radical 1 atoms away from a phenyl side group from abstracting an H from the para-position -because the TS would be far too strained. Resonance form 1. -""", -) -forbidden( - label = "H_mig_from_p_position_of_phenyl_sidegroup_to_1_position_of_sidechain_res2", - group = -""" -1 *1 R!H u1 {2,[S,D,T]} -2 C u0 {1,[S,D,T]} {3,D} {4,S} -3 C u0 {2,D} {6,S} -4 C u0 {2,S} {7,D} -5 *2 C u0 {6,D} {7,S} {8,S} -6 C u0 {3,S} {5,D} -7 C u0 {4,D} {5,S} -8 *3 H u0 {5,S} -""", - shortDesc = u"""""", - longDesc = -u""" -Forbid a radical 1 atoms away from a phenyl side group from abstracting an H from the para-position -because the TS would be far too strained. Resonance form 2. """, ) forbidden( - label = "H_mig_from_p_position_of_phenyl_sidegroup_to_1_position_of_sidechain_res3", - group = + label = "fused56_2354", + group = """ -1 *1 R!H u1 {2,[S,D,T]} -2 C u0 {1,[S,D,T]} {3,S} {4,D} -3 C u0 {2,S} {6,D} -4 C u0 {2,D} {7,S} -5 *2 C u0 {6,S} {7,D} {8,S} -6 C u0 {3,D} {5,S} -7 C u0 {4,S} {5,D} -8 *3 H u0 {5,S} +1 C u0 {2,S} {5,S} +2 C u0 {1,S} {3,S} {9,S} +3 C u0 {2,S} {4,S} {6,S} +4 *1 C u1 {3,S} {5,S} +5 *4 C u0 {1,S} {4,S} +6 C u0 {3,S} {7,S} +7 C u0 {6,S} {8,S} +8 *2 C u0 {7,S} {9,S} {10,S} +9 *5 C u0 {2,S} {8,S} +10 *3 H u0 {8,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" -Forbid a radical 1 atoms away from a phenyl side group from abstracting an H from the para-position -because the TS would be far too strained. Resonance form 3. + """, ) forbidden( - label = "H_mig_from_m_position_of_phenyl_sidegroup_to_1_position_of_sidechain_res1", - group = + label = "fused56_2365", + group = """ -1 *1 R!H u1 {2,[S,D,T]} -2 Cb u0 {1,[S,D,T]} {3,B} {4,B} -3 Cb u0 {2,B} {6,B} -4 Cb u0 {2,B} {7,B} -5 Cb u0 {6,B} {7,B} -6 Cb u0 {3,B} {5,B} -7 *2 Cb u0 {4,B} {5,B} {8,S} -8 *3 H u0 {7,S} +1 C u0 {2,S} {5,S} +2 *5 C u0 {1,S} {3,S} {9,S} +3 C u0 {2,S} {4,S} {6,S} +4 *1 C u1 {3,S} {5,S} +5 *4 C u0 {1,S} {4,S} +6 C u0 {3,S} {7,S} +7 C u0 {6,S} {8,S} +8 C u0 {7,S} {9,S} +9 *2 C u0 {2,S} {8,S} {10,S} +10 *3 H u0 {9,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" -Forbid a radical 1 atoms away from a phenyl side group from abstracting an H from the meta-position -because the TS would be far too strained. Resonance form 1. + """, ) forbidden( - label = "H_mig_from_m_position_of_phenyl_sidegroup_to_1_position_of_sidechain_res2", - group = + label = "fused56_3212", + group = """ -1 *1 R!H u1 {2,[S,D,T]} -2 C u0 {1,[S,D,T]} {3,D} {4,S} -3 C u0 {2,D} {6,S} -4 C u0 {2,S} {7,D} -5 C u0 {6,D} {7,S} -6 C u0 {3,S} {5,D} -7 *2 C u0 {4,D} {5,S} {8,S} -8 *3 H u0 {7,S} +1 C u0 {2,S} {5,S} +2 C u0 {1,S} {3,S} {9,S} +3 *5 C u0 {2,S} {4,S} {6,S} +4 *4 C u0 {3,S} {5,S} +5 *1 C u1 {1,S} {4,S} +6 *2 C u0 {3,S} {7,S} {10,S} +7 C u0 {6,S} {8,S} +8 C u0 {7,S} {9,S} +9 C u0 {2,S} {8,S} +10 *3 H u0 {6,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" -Forbid a radical 1 atoms away from a phenyl side group from abstracting an H from the meta-position -because the TS would be far too strained. Resonance form 2. + """, ) forbidden( - label = "H_mig_from_m_position_of_phenyl_sidegroup_to_1_position_of_sidechain_res3", - group = + label = "fused56_3223", + group = """ -1 *1 R!H u1 {2,[S,D,T]} -2 C u0 {1,[S,D,T]} {3,S} {4,D} -3 C u0 {2,S} {6,D} -4 C u0 {2,D} {7,S} -5 C u0 {6,S} {7,D} -6 C u0 {3,D} {5,S} -7 *2 C u0 {4,S} {5,D} {8,S} -8 *3 H u0 {7,S} +1 C u0 {2,S} {5,S} +2 C u0 {1,S} {3,S} {9,S} +3 C u0 {2,S} {4,S} {6,S} +4 *4 C u0 {3,S} {5,S} +5 *1 C u1 {1,S} {4,S} +6 *5 C u0 {3,S} {7,S} +7 *2 C u0 {6,S} {8,S} {10,S} +8 C u0 {7,S} {9,S} +9 C u0 {2,S} {8,S} +10 *3 H u0 {7,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" -Forbid a radical 1 atoms away from a phenyl side group from abstracting an H from the meta-position -because the TS would be far too strained. Resonance form 3. + """, ) -######### -########## -#Forbid a radical 3 atoms away from a phenyl side group from abstracting an H from either the meta or para position forbidden( - label = "H_mig_from_p_position_of_phenyl_sidegroup_to_3_position_of_sidechain_res1", - group = + label = "fused56_3243", + group = """ -1 R!H u0 {2,[S,D,T]} {3,[S,D,T]} -2 Cb u0 {1,[S,D,T]} {4,B} {5,B} -3 R!H u0 {1,[S,D,T]}, {10,[S,D,T]} -4 Cb u0 {2,B} {7,B} -5 Cb u0 {2,B} {8,B} -6 *2 Cb u0 {7,B} {8,B} {9,S} -7 Cb u0 {4,B} {6,B} -8 Cb u0 {5,B} {6,B} -9 *3 H u0 {6,S} -10 *1 R!H u1 {3,[S,D,T]} +1 C u0 {2,S} {5,S} +2 C u0 {1,S} {3,S} {9,S} +3 C u0 {2,S} {4,S} {6,S} +4 *4 C u0 {3,S} {5,S} +5 *1 C u1 {1,S} {4,S} +6 C u0 {3,S} {7,S} +7 *2 C u0 {6,S} {8,S} {10,S} +8 *5 C u0 {7,S} {9,S} +9 C u0 {2,S} {8,S} +10 *3 H u0 {7,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" -Forbid a radical 2 atoms away from a phenyl side group from abstracting an H from the para-position -because the TS would be far too strained. Resonance form 1. + """, ) forbidden( - label = "H_mig_from_p_position_of_phenyl_sidegroup_to_3_position_of_sidechain_res2", - group = + label = "fused56_3412", + group = """ -1 R!H u0 {2,[S,D,T]} {3,[S,D,T]} -2 C u0 {1,[S,D,T]} {4,S} {5,D} -3 R!H u0 {1,[S,D,T]}, {10,[S,D,T]} -4 C u0 {2,S} {7,D} -5 C u0 {2,D} {8,S} -6 *2 C u0 {7,S} {8,D} {9,S} -7 C u0 {4,D} {6,S} -8 C u0 {5,S} {6,D} -9 *3 H u0 {6,S} -10 *1 R!H u1 {3,[S,D,T]} +1 *4 C u0 {2,S} {5,S} +2 C u0 {1,S} {3,S} {9,S} +3 *5 C u0 {2,S} {4,S} {6,S} +4 C u0 {3,S} {5,S} +5 *1 C u1 {1,S} {4,S} +6 *2 C u0 {3,S} {7,S} {10,S} +7 C u0 {6,S} {8,S} +8 C u0 {7,S} {9,S} +9 C u0 {2,S} {8,S} +10 *3 H u0 {6,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" -Forbid a radical 2 atoms away from a phenyl side group from abstracting an H from the para-position -because the TS would be far too strained. Resonance form 2. + """, ) forbidden( - label = "H_mig_from_p_position_of_phenyl_sidegroup_to_3_position_of_sidechain_res3", - group = + label = "fused56_3432", + group = """ -1 R!H u0 {2,[S,D,T]} {3,[S,D,T]} -2 C u0 {1,[S,D,T]} {4,D} {5,S} -3 R!H u0 {1,[S,D,T]}, {10,[S,D,T]} -4 C u0 {2,D} {7,S} -5 C u0 {2,S} {8,D} -6 *2 C u0 {7,D} {8,S} {9,S} -7 C u0 {4,S} {6,D} -8 C u0 {5,D} {6,S} -9 *3 H u0 {6,S} -10 *1 R!H u1 {3,[S,D,T]} +1 *4 C u0 {2,S} {5,S} +2 C u0 {1,S} {3,S} {9,S} +3 C u0 {2,S} {4,S} {6,S} +4 C u0 {3,S} {5,S} +5 *1 C u1 {1,S} {4,S} +6 *2 C u0 {3,S} {7,S} {10,S} +7 *5 C u0 {6,S} {8,S} +8 C u0 {7,S} {9,S} +9 C u0 {2,S} {8,S} +10 *3 H u0 {6,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" -Forbid a radical 2 atoms away from a phenyl side group from abstracting an H from the para-position -because the TS would be far too strained. Resonance form 3. + """, ) forbidden( - label = "H_mig_from_m_position_of_phenyl_sidegroup_to_3_position_of_sidechain_res1", - group = + label = "linked55_2112", + group = """ -1 R!H u0 {2,[S,D,T]} {3,[S,D,T]} -2 Cb u0 {1,[S,D,T]} {4,B} {5,B} -3 R!H u0 {1,[S,D,T]}, {10,[S,D,T]} -4 Cb u0 {2,B} {7,B} -5 Cb u0 {2,B} {8,B} -6 Cb u0 {7,B} {8,B} -7 *2 Cb u0 {4,B} {6,B} {9,S} -8 Cb u0 {5,B} {6,B} -9 *3 H u0 {7,S} -10 *1 R!H u1 {3,[S,D,T]} +1 C u0 {2,S} {5,S} +2 C u0 {1,S} {3,S} +3 *4 C u0 {2,S} {4,S} {6,S} +4 *1 C u1 {3,S} {5,S} +5 C u0 {1,S} {4,S} +6 *5 C u0 {3,S} {7,S} {10,S} +7 *2 C u0 {6,S} {8,S} {11,S} +8 C u0 {7,S} {9,S} +9 C u0 {8,S} {10,S} +10 C u0 {6,S} {9,S} +11 *3 H u0 {7,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" -Forbid a radical 2 atoms away from a phenyl side group from abstracting an H from the meta-position -because the TS would be far too strained. Resonance form 1. + """, ) forbidden( - label = "H_mig_from_m_position_of_phenyl_sidegroup_to_3_position_of_sidechain_res2", - group = + label = "linked55_2123", + group = """ -1 R!H u0 {2,[S,D,T]} {3,[S,D,T]} -2 C u0 {1,[S,D,T]} {4,S} {5,D} -3 R!H u0 {1,[S,D,T]}, {10,[S,D,T]} -4 C u0 {2,S} {7,D} -5 C u0 {2,D} {8,S} -6 C u0 {7,S} {8,D} -7 *2 C u0 {4,D} {6,S} {9,S} -8 C u0 {5,S} {6,D} -9 *3 H u0 {7,S} -10 *1 R!H u1 {3,[S,D,T]} +1 C u0 {2,S} {5,S} +2 C u0 {1,S} {3,S} +3 *4 C u0 {2,S} {4,S} {6,S} +4 *1 C u1 {3,S} {5,S} +5 C u0 {1,S} {4,S} +6 C u0 {3,S} {7,S} {10,S} +7 *5 C u0 {6,S} {8,S} +8 *2 C u0 {7,S} {9,S} {11,S} +9 C u0 {8,S} {10,S} +10 C u0 {6,S} {9,S} +11 *3 H u0 {8,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" -Forbid a radical 2 atoms away from a phenyl side group from abstracting an H from the meta-position -because the TS would be far too strained. Resonance form 2. + """, ) forbidden( - label = "H_mig_from_m_position_of_phenyl_sidegroup_to_3_position_of_sidechain_res3", - group = + label = "linked55_2133", + group = """ -1 R!H u0 {2,[S,D,T]} {3,[S,D,T]} -2 C u0 {1,[S,D,T]} {4,D} {5,S} -3 R!H u0 {1,[S,D,T]}, {10,[S,D,T]} -4 C u0 {2,D} {7,S} -5 C u0 {2,S} {8,D} -6 C u0 {7,D} {8,S} -7 *2 C u0 {4,S} {6,D} {9,S} -8 C u0 {5,D} {6,S} -9 *3 H u0 {7,S} -10 *1 R!H u1 {3,[S,D,T]} +1 C u0 {2,S} {5,S} +2 C u0 {1,S} {3,S} +3 *4 C u0 {2,S} {4,S} {6,S} +4 *1 C u1 {3,S} {5,S} +5 C u0 {1,S} {4,S} +6 C u0 {3,S} {7,S} {10,S} +7 C u0 {6,S} {8,S} +8 *2 C u0 {7,S} {9,S} {11,S} +9 *5 C u0 {8,S} {10,S} +10 C u0 {6,S} {9,S} +11 *3 H u0 {8,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" -Forbid a radical 2 atoms away from a phenyl side group from abstracting an H from the meta-position -because the TS would be far too strained. Resonance form 3. + """, ) -########## forbidden( - label = "fulvene_H_mig_ring_edge_to_tail", - group = + label = "linked55_2333", + group = """ -1 *1 C u1 {2,S} -2 C u0 {1,S} {3,D} {4,S} -3 C u0 {2,D} {5,S} -4 C u0 {2,S} {6,D} -5 *2 C u0 {3,S} {6,S} {7,S} -6 C u0 {4,D} {5,S} -7 *3 H u0 {5,S} +1 C u0 {2,S} {5,S} +2 C u0 {1,S} {3,S} +3 C u0 {2,S} {4,S} {6,S} +4 *1 C u1 {3,S} {5,S} +5 *4 C u0 {1,S} {4,S} +6 C u0 {3,S} {7,S} {10,S} +7 C u0 {6,S} {8,S} +8 *2 C u0 {7,S} {9,S} {11,S} +9 *5 C u0 {8,S} {10,S} +10 C u0 {6,S} {9,S} +11 *3 H u0 {8,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" -Prevents the fulvene + H radical with radical site on the tail from abstracting an H -from the far edge of the ring + """, ) forbidden( - label = "fulvene_H_mig_tail_to_ring_edge", - group = + label = "linked55_3223", + group = """ -1 *2 C u1 {2,S} {7,S} -2 C u0 {1,S} {3,D} {4,S} -3 C u0 {2,D} {5,S} -4 C u0 {2,S} {6,D} -5 *1 C u0 {3,S} {6,S} -6 C u0 {4,D} {5,S} -7 *3 H u0 {1,S} +1 C u0 {2,S} {5,S} +2 C u0 {1,S} {3,S} +3 C u0 {2,S} {4,S} {6,S} +4 *4 C u0 {3,S} {5,S} +5 *1 C u1 {1,S} {4,S} +6 C u0 {3,S} {7,S} {10,S} +7 *5 C u0 {6,S} {8,S} +8 *2 C u0 {7,S} {9,S} {11,S} +9 C u0 {8,S} {10,S} +10 C u0 {6,S} {9,S} +11 *3 H u0 {8,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" -Prevents the fulvene + H radical with radical site on the ring-edge from abstracting an H -from the end of the tail + """, ) -########## -#Forbid a radical double-bonded to a 6-membered ring from abstracting an H the para position - forbidden( - label = "H_mig_from_p_position_of_cyc6_sidegroup_to_1_position_of_double_bonded_sidechain_dir_1", - group = + label = "linked55_3323", + group = """ -1 *1 R!H u1 {2,D} -2 R!H u0 {1,D} {3,[S,D,T,B]} {4,[S,D,T,B]} -3 R!H u0 {2,[S,D,T,B]} {6,[S,D,T,B]} -4 R!H u0 {2,[S,D,T,B]} {7,[S,D,T,B]} -5 *2 R!H u0 {6,[S,D,T,B]} {7,[S,D,T,B]} {8,S} -6 R!H u0 {3,[S,D,T,B]} {5,[S,D,T,B]} -7 R!H u0 {4,[S,D,T,B]} {5,[S,D,T,B]} -8 *3 H u0 {5,S} +1 *4 C u0 {2,S} {5,S} +2 C u0 {1,S} {3,S} +3 C u0 {2,S} {4,S} {6,S} +4 C u0 {3,S} {5,S} +5 *1 C u1 {1,S} {4,S} +6 C u0 {3,S} {7,S} {10,S} +7 *5 C u0 {6,S} {8,S} +8 *2 C u0 {7,S} {9,S} {11,S} +9 C u0 {8,S} {10,S} +10 C u0 {6,S} {9,S} +11 *3 H u0 {8,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" -Forbid a radical double-bonded to a 6-membered ring from abstracting an H the para position + """, ) + diff --git a/input/kinetics/families/intra_H_migration/rules.py b/input/kinetics/families/intra_H_migration/rules.py index 02d58f7854..f9a7dd547f 100644 --- a/input/kinetics/families/intra_H_migration/rules.py +++ b/input/kinetics/families/intra_H_migration/rules.py @@ -32,7 +32,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Currans's estimation [5] in his reaction type 5.""", longDesc = u""" @@ -54,7 +54,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Currans's estimation [5] in his reaction type 5.""", longDesc = u""" @@ -76,7 +76,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Currans's estimation [5] in his reaction type 5.""", longDesc = u""" @@ -98,7 +98,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Currans's estimation [5] in his reaction type 5.""", longDesc = u""" @@ -120,7 +120,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Currans's estimation [5] in his reaction type 5.""", longDesc = u""" @@ -142,7 +142,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Currans's estimation [5] in his reaction type 5.""", longDesc = u""" @@ -164,7 +164,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Currans's estimation [5] in his reaction type 5.""", longDesc = u""" @@ -186,7 +186,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Currans's estimation [5] in his reaction type 5.""", longDesc = u""" @@ -208,7 +208,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Currans's estimation [5] in his reaction type 5.""", longDesc = u""" @@ -230,7 +230,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", longDesc = u""" @@ -250,7 +250,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", longDesc = u""" @@ -270,7 +270,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", longDesc = u""" @@ -290,7 +290,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", longDesc = u""" @@ -310,7 +310,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", longDesc = u""" @@ -330,7 +330,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", longDesc = u""" @@ -350,7 +350,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", longDesc = u""" @@ -370,7 +370,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", longDesc = u""" @@ -390,7 +390,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", longDesc = u""" @@ -410,7 +410,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", longDesc = u""" @@ -430,7 +430,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", longDesc = u""" @@ -450,7 +450,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", longDesc = u""" @@ -470,7 +470,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -489,7 +489,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -501,14 +501,14 @@ index = 638, label = "R2H_S;C_rad_out_2H;Cs_H_out_H/NonDeC", kinetics = ArrheniusEP( - A = (3.59E+05, 's^-1'), + A = (359000, 's^-1'), n = 2.05, alpha = 0, E0 = (36.3, 'kcal/mol'), Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""JWA CCSD(T)-F12/cc-pVTZ-F12 with 1d-HR""", ) @@ -523,7 +523,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -542,7 +542,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -561,7 +561,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -580,7 +580,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -599,7 +599,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -618,7 +618,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -637,7 +637,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -656,7 +656,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -675,7 +675,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -694,7 +694,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -713,7 +713,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -732,7 +732,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -751,7 +751,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -770,7 +770,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -789,7 +789,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -808,7 +808,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -827,7 +827,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -846,7 +846,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -865,7 +865,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -884,7 +884,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -903,7 +903,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -922,7 +922,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -941,7 +941,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -960,7 +960,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -979,7 +979,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -998,7 +998,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1017,7 +1017,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1036,7 +1036,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1055,7 +1055,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1074,7 +1074,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1093,7 +1093,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1112,7 +1112,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1131,7 +1131,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1150,7 +1150,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1169,7 +1169,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1188,7 +1188,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1207,7 +1207,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1226,7 +1226,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1245,7 +1245,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1264,7 +1264,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1283,7 +1283,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1302,7 +1302,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1321,7 +1321,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1340,7 +1340,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1359,7 +1359,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1378,7 +1378,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1397,7 +1397,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1416,7 +1416,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1435,7 +1435,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1454,7 +1454,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1473,7 +1473,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1492,7 +1492,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1511,7 +1511,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1530,7 +1530,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1549,7 +1549,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1568,7 +1568,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1587,7 +1587,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1606,7 +1606,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1625,7 +1625,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1644,7 +1644,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1663,7 +1663,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1682,7 +1682,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1701,7 +1701,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1720,7 +1720,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1739,7 +1739,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""calculated BMK/cbsb7 Aaron Vandeputte""", longDesc = u""" @@ -1758,7 +1758,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1777,7 +1777,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1796,7 +1796,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1815,7 +1815,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1834,7 +1834,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1853,7 +1853,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1872,7 +1872,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1891,7 +1891,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1910,7 +1910,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1929,7 +1929,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1948,7 +1948,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1967,7 +1967,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -1986,7 +1986,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2005,7 +2005,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2024,7 +2024,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2043,7 +2043,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2062,7 +2062,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2081,7 +2081,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2100,7 +2100,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2119,7 +2119,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2138,7 +2138,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2157,7 +2157,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2176,7 +2176,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2195,7 +2195,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2214,7 +2214,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2233,7 +2233,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2252,7 +2252,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2271,7 +2271,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2290,7 +2290,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2309,7 +2309,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2328,7 +2328,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2347,7 +2347,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2366,7 +2366,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2385,7 +2385,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2404,7 +2404,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2423,7 +2423,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2442,7 +2442,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2461,7 +2461,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2480,7 +2480,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2499,7 +2499,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2518,7 +2518,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2537,7 +2537,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2556,7 +2556,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2575,7 +2575,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2594,7 +2594,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2613,7 +2613,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2632,7 +2632,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2651,7 +2651,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2670,7 +2670,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2689,7 +2689,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2708,7 +2708,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2727,7 +2727,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2746,7 +2746,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2765,7 +2765,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2784,7 +2784,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2803,7 +2803,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2822,7 +2822,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2841,7 +2841,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2860,7 +2860,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2879,7 +2879,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2898,7 +2898,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2917,7 +2917,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2936,7 +2936,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2955,7 +2955,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2974,7 +2974,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -2993,7 +2993,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -3012,7 +3012,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -3031,7 +3031,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -3050,7 +3050,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -3069,7 +3069,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -3088,7 +3088,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -3107,7 +3107,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -3126,7 +3126,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -3145,7 +3145,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -3164,7 +3164,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -3183,7 +3183,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -3202,7 +3202,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -3221,7 +3221,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -3240,7 +3240,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -3259,7 +3259,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -3278,7 +3278,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -3297,7 +3297,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -3316,7 +3316,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -3335,7 +3335,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -3354,7 +3354,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -3373,7 +3373,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -3392,7 +3392,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -3411,7 +3411,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -3430,7 +3430,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -3449,7 +3449,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -3468,7 +3468,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -3487,7 +3487,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -3506,7 +3506,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", longDesc = u""" @@ -3525,7 +3525,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy CBS-Q calculations""", longDesc = u""" @@ -3544,7 +3544,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy CBS-Q calculations""", longDesc = u""" @@ -3563,7 +3563,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy CBS-Q calculations""", longDesc = u""" @@ -3575,14 +3575,14 @@ index = 801, label = "R3H_SS_O;O_rad_out;Cs_H_out_H/(NonDeC/Cs/Cs)", kinetics = ArrheniusEP( - A = (5.35e+9, 's^-1'), + A = (5.35e+09, 's^-1'), n = 0.98, alpha = 0, E0 = (39.58, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy CBS-Q calculations""", longDesc = u""" @@ -3601,7 +3601,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy CBS-Q calculations""", longDesc = u""" @@ -3620,7 +3620,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy CBS-Q calculations""", longDesc = u""" @@ -3639,7 +3639,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy CBS-Q calculations""", longDesc = u""" @@ -3658,7 +3658,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy CBS-Q calculations""", longDesc = u""" @@ -3677,7 +3677,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Sumathy CBS-Q calculations""", longDesc = u""" @@ -3696,7 +3696,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, ) entry( @@ -3710,7 +3710,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, ) entry( @@ -3724,7 +3724,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, ) entry( @@ -3738,7 +3738,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, ) entry( @@ -3752,7 +3752,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, ) entry( @@ -3766,7 +3766,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, ) entry( @@ -3780,7 +3780,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman).""", longDesc = u""" @@ -3799,7 +3799,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman).""", longDesc = u""" @@ -3818,7 +3818,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman).""", longDesc = u""" @@ -3837,7 +3837,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman).""", longDesc = u""" @@ -3856,7 +3856,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman).""", longDesc = u""" @@ -3875,7 +3875,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman).""", longDesc = u""" @@ -3894,7 +3894,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman).""", longDesc = u""" @@ -3913,7 +3913,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman).""", longDesc = u""" @@ -3932,7 +3932,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 and BH&HLYP calculations (Catherina Wijaya & Sumathy Raman).""", longDesc = u""" @@ -3951,7 +3951,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", longDesc = u""" @@ -3971,7 +3971,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", longDesc = u""" @@ -3991,7 +3991,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", longDesc = u""" @@ -4011,7 +4011,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Curran's [8] estimation in reaction type 19, QOOH = cyclic ether + OH""", longDesc = u""" @@ -4031,7 +4031,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, ) entry( @@ -4045,7 +4045,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", longDesc = u""" @@ -4064,7 +4064,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", longDesc = u""" @@ -4083,7 +4083,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", longDesc = u""" @@ -4102,7 +4102,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", longDesc = u""" @@ -4121,7 +4121,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", ) @@ -4136,7 +4136,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", longDesc = u""" @@ -4155,7 +4155,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", longDesc = u""" @@ -4174,7 +4174,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", longDesc = u""" @@ -4193,7 +4193,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", longDesc = u""" @@ -4212,7 +4212,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", longDesc = u""" @@ -4231,7 +4231,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", longDesc = u""" @@ -4250,7 +4250,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", longDesc = u""" @@ -4269,7 +4269,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", longDesc = u""" @@ -4288,7 +4288,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Sandeep's DFT/CBSB7 level of calculations.""", longDesc = u""" @@ -4307,7 +4307,7 @@ Tmin = (300, 'K'), Tmax = (1600, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Sandeep's CBS-QB3 calculations.""", longDesc = u""" @@ -4326,7 +4326,7 @@ Tmin = (300, 'K'), Tmax = (1600, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Sandeep's CBS-QB3 calculations.""", longDesc = u""" @@ -4345,7 +4345,7 @@ Tmin = (300, 'K'), Tmax = (1600, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Sandeep's CBS-QB3 calculations.""", longDesc = u""" @@ -4364,7 +4364,7 @@ Tmin = (300, 'K'), Tmax = (1600, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Sandeep's CBS-QB3 calculations.""", longDesc = u""" @@ -4383,7 +4383,7 @@ Tmin = (300, 'K'), Tmax = (1600, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Sandeep's CBS-QB3 calculations.""", longDesc = u""" @@ -4402,7 +4402,7 @@ Tmin = (300, 'K'), Tmax = (1600, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Sandeep's CBS-QB3 calculations.""", longDesc = u""" @@ -4421,7 +4421,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MHS CBS-QB3 calculations.""", longDesc = u""" @@ -4443,7 +4443,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/1d h.r. corrections""", longDesc = u""" @@ -4476,7 +4476,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", ) @@ -4491,7 +4491,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", ) @@ -4506,7 +4506,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", ) @@ -4521,7 +4521,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", ) @@ -4536,7 +4536,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", ) @@ -4551,7 +4551,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", ) @@ -4566,7 +4566,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", ) @@ -4581,7 +4581,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", ) @@ -4596,7 +4596,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", ) @@ -4611,7 +4611,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", ) @@ -4626,7 +4626,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", ) @@ -4641,7 +4641,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", ) @@ -4656,7 +4656,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", ) @@ -4671,7 +4671,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", ) @@ -4686,7 +4686,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""[AJ]Sandeep's DFT/CBSB7 level of calculations.""", ) @@ -4701,7 +4701,7 @@ Tmin = (200, 'K'), Tmax = (1000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""[AJ]Atkinson recommendation for 1,5 shifts of primary H (per H atom)""", ) @@ -4716,7 +4716,7 @@ Tmin = (200, 'K'), Tmax = (1000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""[AJ]Atkinson recommendation for 1,5 shifts of secondary H (per H atom)""", ) @@ -4731,7 +4731,7 @@ Tmin = (200, 'K'), Tmax = (1000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""[AJ]Atkinson recommendation for 1,5 shifts of tertiary H""", ) @@ -4911,7 +4911,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CAC CBS-QB3 calc 1dhr""", ) @@ -4926,7 +4926,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CAC CBS-QB3 calc 1dhr""", ) @@ -4941,7 +4941,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CAC CBS-QB3 calc 1dhr""", ) @@ -4956,7 +4956,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CAC CBS-QB3 calc 1dhr""", ) @@ -4971,7 +4971,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CAC CBS-QB3 calc 1dhr""", ) @@ -4986,7 +4986,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""RQCISD(T)/CBS""", ) @@ -5001,7 +5001,7 @@ Tmin = (300, 'K'), Tmax = (1550, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CAC CBS-QB3 calc, HO approx""", ) @@ -5016,7 +5016,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""RQCISD(T)/CBS""", ) @@ -5031,7 +5031,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""RQCISD(T)/CBS""", ) @@ -5046,7 +5046,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""RQCISD(T)/CBS""", ) @@ -5061,7 +5061,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""RQCISD(T)/CBS""", ) @@ -5076,7 +5076,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""RQCISD(T)/CBS""", ) @@ -5091,7 +5091,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""RQCISD(T)/CBS""", ) @@ -5106,7 +5106,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""RQCISD(T)/CBS""", ) @@ -5121,7 +5121,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""RQCISD(T)/CBS""", ) @@ -5136,7 +5136,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Obtained by reversing rate rule 1006""", ) @@ -5151,7 +5151,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Obtained by reversing rate rule 1010""", ) @@ -5166,7 +5166,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", ) @@ -5181,7 +5181,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", ) @@ -5196,7 +5196,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", ) @@ -5211,7 +5211,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", ) @@ -5226,7 +5226,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", ) @@ -5241,7 +5241,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", ) @@ -5256,7 +5256,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", ) @@ -5271,7 +5271,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", ) @@ -5279,14 +5279,14 @@ index = 1024, label = "R5H_SMSS;C_rad_out_2H;Cs_H_out_H/Cd", kinetics = ArrheniusEP( - A = (2.40E+03, 's^-1'), + A = (2400, 's^-1'), n = 2.15, alpha = 0, E0 = (22.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""A. G. Vandeputte BMK/cbsb7 1D-HR""", ) @@ -5301,7 +5301,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", ) @@ -5316,7 +5316,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", ) @@ -5331,7 +5331,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", ) @@ -5346,7 +5346,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", ) @@ -5361,7 +5361,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", ) @@ -5376,7 +5376,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""estimate""", ) @@ -5391,7 +5391,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""estimate""", ) @@ -5406,7 +5406,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Currans's estimation [5] in his reaction type 5.""", ) @@ -5421,7 +5421,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Currans's estimation [5] in his reaction type 5.""", ) @@ -5436,7 +5436,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", ) @@ -5451,7 +5451,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", ) @@ -5466,7 +5466,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""SSM CBS-QB3 with 1-dHR""", ) @@ -5481,7 +5481,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""SSM CBS-QB3 with 1-dHR""", ) @@ -5496,7 +5496,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""SSM CBS-QB3 with 1-dHR""", ) @@ -5511,7 +5511,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""SSM CBS-QB3 with 1-dHR""", ) @@ -5526,7 +5526,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""SSM CBS-QB3 with 1-dHR""", ) @@ -5541,7 +5541,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""SSM CBS-QB3 with 1-dHR""", ) @@ -5556,7 +5556,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""SSM CBS-QB3 with 1-dHR""", ) @@ -5571,7 +5571,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""SSM CBS-QB3 with 1-dHR""", ) @@ -5586,7 +5586,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""SSM CBS-QB3 with 1-dHR""", ) @@ -5601,7 +5601,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron BMK/cbsb7 with 1-dHR""", ) @@ -5616,7 +5616,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron BMK/cbsb7 with 1-dHR""", ) @@ -5631,7 +5631,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron BMK/cbsb7 with 1-dHR""", ) @@ -5646,12 +5646,13 @@ Tmin = (700, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""ED, RQCISD(T)/CBS TST with Eckart and 1-HR""", - longDesc = """ + longDesc = +u""" RQCISD(T)/CBS TST calculations with Eckart and 1-dHR corrections from Enoch for alpha-hydroxyethyl surface, reference: doi 10.1002/kin.20844 - """, +""", ) entry( @@ -5665,12 +5666,13 @@ Tmin = (700, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""ED, RQCISD(T)/CBS TST with Eckart and 1-HR""", - longDesc = """ + longDesc = +u""" RQCISD(T)/CBS TST calculations with Eckart and 1-dHR corrections from Enoch for alpha-hydroxyethyl surface, reference: doi 10.1002/kin.20844 - """, +""", ) entry( @@ -5684,12 +5686,13 @@ Tmin = (700, 'K'), Tmax = (1800, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""ED, RQCISD(T)/CBS TST with Eckart and 1-HR""", - longDesc = """ + longDesc = +u""" RQCISD(T)/CBS TST calculations with Eckart and 1-dHR corrections from Enoch for alpha-hydroxyethyl surface, reference: doi 10.1002/kin.20844 - """, +""", ) entry( @@ -5703,12 +5706,13 @@ Tmin = (700, 'K'), Tmax = (1800, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""ED, RQCISD(T)/CBS TST with Eckart and 1-HR""", - longDesc = """ + longDesc = +u""" RQCISD(T)/CBS TST calculations with Eckart and 1-dHR corrections from Enoch for alpha-hydroxyethyl surface, reference: doi 10.1002/kin.20844 - """, +""", ) entry( @@ -5722,12 +5726,13 @@ Tmin = (700, 'K'), Tmax = (1800, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""ED, RQCISD(T)/CBS TST with Eckart and 1-HR""", - longDesc = """ + longDesc = +u""" RQCISD(T)/CBS TST calculations with Eckart and 1-dHR corrections from Enoch for alpha-hydroxyethyl surface, reference: doi 10.1002/kin.20844 - """, +""", ) entry( @@ -5741,25 +5746,26 @@ Tmin = (600, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte BMK/6-311G(2d,d,p)""", - longDesc = """ + longDesc = +u""" BMK/6-311G(2d,d,p) TST Eckart, no HR. calculated for cycC5H5-CH2 -> cycC5H4-CH3 - """, +""", ) entry( index = 1057, label = "R4H_MMS;Cd_rad_out;Cs_H_out", kinetics = ArrheniusEP( - A = (1.0E-10, 's^-1'), + A = (1e-10, 's^-1'), n = 0, alpha = 0, E0 = (0, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte guess""", ) @@ -5767,13 +5773,14 @@ index = 1058, label = "R2H_D;Cd_rad_out_singleH;Cd_H_out_singleDe", kinetics = ArrheniusEP( - A = (1.0E-10, 's^-1'), + A = (1e-10, 's^-1'), n = 0, alpha = 0, E0 = (0, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte guess""", ) + diff --git a/input/kinetics/families/intra_H_migration/training/dictionary.txt b/input/kinetics/families/intra_H_migration/training/dictionary.txt index dae290622c..9e4642f17d 100644 --- a/input/kinetics/families/intra_H_migration/training/dictionary.txt +++ b/input/kinetics/families/intra_H_migration/training/dictionary.txt @@ -1,208 +1,74 @@ -C7H9-14 -multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {5,D} {11,S} -4 C u0 p0 c0 {2,S} {6,D} {12,S} -5 C u0 p0 c0 {3,D} {6,S} {13,S} -6 C u0 p0 c0 {4,D} {5,S} {14,S} -7 *1 C u1 p0 c0 {1,S} {15,S} {16,S} -8 H u0 p0 c0 {1,S} -9 *3 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} - -C7H9-15 -multiplicity 2 -1 *4 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} -2 C u0 p0 c0 {4,S} {5,S} {6,S} {9,S} -3 *2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} -4 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} -5 *1 C u1 p0 c0 {1,S} {2,S} {14,S} -6 C u0 p0 c0 {2,S} {7,D} {15,S} -7 C u0 p0 c0 {1,S} {6,D} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 *3 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} - -C7H9-16 -multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {6,S} {8,S} -2 *4 C u0 p0 c0 {3,S} {5,S} {7,S} {9,S} -3 *2 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} -4 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} -5 *1 C u1 p0 c0 {2,S} {4,S} {14,S} -6 C u0 p0 c0 {1,S} {7,D} {15,S} -7 C u0 p0 c0 {2,S} {6,D} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 *3 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} - -C7H9-17 +C:CCC[CH2] multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {4,S} {6,S} {8,S} -2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} -3 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} -4 *2 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} -5 C u0 p0 c0 {3,S} {6,S} {7,D} -6 *1 C u1 p0 c0 {1,S} {5,S} {15,S} -7 C u0 p0 c0 {4,S} {5,D} {16,S} +1 C u0 p0 c0 {2,D} {8,S} {9,S} +2 C u0 p0 c0 {1,D} {3,S} {10,S} +3 *2 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +4 *4 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 *1 C u1 p0 c0 {4,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 *3 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} - -C7H9-10 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {11,S} -2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -3 *1 C u1 p0 c0 {1,S} {5,S} {6,S} -4 C u0 p0 c0 {2,S} {5,D} {12,S} -5 C u0 p0 c0 {3,S} {4,D} {13,S} -6 C u0 p0 c0 {3,S} {7,D} {14,S} -7 C u0 p0 c0 {6,D} {15,S} {16,S} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} - -C7H9-11 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} -3 *1 C u1 p0 c0 {1,S} {6,S} {12,S} -4 C u0 p0 c0 {2,S} {5,D} {13,S} -5 C u0 p0 c0 {4,D} {7,S} {14,S} -6 C u0 p0 c0 {3,S} {7,D} {15,S} -7 C u0 p0 c0 {5,S} {6,D} {16,S} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} - -C7H9-12 -multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} -2 *2 C u0 p0 c0 {3,S} {5,S} {8,S} {11,S} -3 *1 C u1 p0 c0 {1,S} {2,S} {12,S} -4 C u0 p0 c0 {1,S} {6,D} {13,S} -5 C u0 p0 c0 {2,S} {7,D} {14,S} -6 C u0 p0 c0 {4,D} {7,S} {15,S} -7 C u0 p0 c0 {5,D} {6,S} {16,S} -8 *3 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} - -C7H9-13 -multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -3 *1 C u1 p0 c0 {1,S} {6,S} {12,S} -4 C u0 p0 c0 {1,S} {5,D} {13,S} -5 C u0 p0 c0 {4,D} {7,S} {14,S} -6 C u0 p0 c0 {3,S} {7,D} {15,S} -7 C u0 p0 c0 {5,S} {6,D} {16,S} -8 H u0 p0 c0 {1,S} -9 *3 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} +11 *3 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {4,S} -S1C4b +C4H5-5 multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {7,S} {8,S} -2 *4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} -3 *6 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -4 *5 C u0 p0 c0 {3,S} {5,D} {6,S} -5 O u0 p2 c0 {4,D} -6 *2 O u0 p2 c0 {4,S} {13,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 *3 H u0 p0 c0 {6,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *1 C u1 p0 c0 {1,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {3,T} {9,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} -C7H9-18 +CCCCC[CH2]-2 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} -2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -3 *2 C u0 p0 c0 {1,S} {5,S} {11,S} {14,S} -4 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} -5 C u0 p0 c0 {3,S} {4,S} {7,D} -6 *1 C u1 p0 c0 {1,S} {7,S} {15,S} -7 C u0 p0 c0 {5,D} {6,S} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 *3 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} +1 *2 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +2 *5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +3 *7 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {16,S} {17,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {18,S} {19,S} +6 *1 C u1 p0 c0 {5,S} {7,S} {8,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 *3 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} 14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} -C7H9-19 +C9H9-16 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -3 C u0 p0 c0 {4,S} {6,S} {7,D} -4 *1 C u1 p0 c0 {1,S} {3,S} {12,S} -5 C u0 p0 c0 {1,S} {6,D} {13,S} -6 C u0 p0 c0 {3,S} {5,D} {14,S} -7 C u0 p0 c0 {3,D} {15,S} {16,S} -8 H u0 p0 c0 {1,S} -9 *3 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} +1 *2 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 C u0 p0 c0 {9,D} {17,S} {18,S} +9 *1 C u1 p0 c0 {1,S} {8,D} +10 H u0 p0 c0 {1,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} S2C4b multiplicity 2 @@ -220,528 +86,585 @@ multiplicity 2 12 H u0 p0 c0 {5,S} 13 *3 H u0 p0 c0 {6,S} -C7H9-8 +C9H9-14 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -3 *1 C u1 p0 c0 {1,S} {4,S} {5,S} -4 C u0 p0 c0 {3,S} {6,D} {13,S} -5 C u0 p0 c0 {3,S} {7,D} {14,S} -6 C u0 p0 c0 {4,D} {7,S} {15,S} -7 C u0 p0 c0 {5,D} {6,S} {16,S} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {4,S} +1 *2 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {7,B} {17,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {15,S} +7 C u0 p0 c0 {4,B} {6,B} {16,S} +8 *4 C u0 p0 c0 {1,S} {9,D} {12,S} +9 *1 C u1 p0 c0 {8,D} {18,S} +10 H u0 p0 c0 {1,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {9,S} -S1C4 -multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 *6 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 *2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 *4 C u0 p0 c0 {2,S} {12,D} {13,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 *3 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 O u0 p2 c0 {4,D} -13 *1 O u1 p2 c0 {4,S} - -C7H7-6 +C9H9-15 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 C u0 p0 c0 {1,S} {4,D} {9,S} -3 C u0 p0 c0 {1,S} {5,D} {10,S} -4 C u0 p0 c0 {2,D} {5,S} {11,S} -5 C u0 p0 c0 {3,D} {4,S} {12,S} -6 *2 C u0 p0 c0 {7,D} {13,S} {14,S} -7 *1 C u1 p0 c0 {1,S} {6,D} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 *3 H u0 p0 c0 {6,S} +1 C u0 p0 c0 {2,S} {3,B} {4,B} +2 *1 C u1 p0 c0 {1,S} {8,S} {10,S} +3 C u0 p0 c0 {1,B} {5,B} {12,S} +4 C u0 p0 c0 {1,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 *2 C u0 p0 c0 {2,S} {9,D} {11,S} +9 C u0 p0 c0 {8,D} {17,S} {18,S} +10 H u0 p0 c0 {2,S} +11 *3 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} -C2H3O3 +C9H9-12 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 *5 C u0 p0 c0 {1,S} {3,S} {7,D} -3 *4 O u0 p2 c0 {2,S} {8,S} -4 *3 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 O u0 p2 c0 {2,D} -8 *1 O u1 p2 c0 {3,S} +1 *2 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {3,S} {8,D} +3 *4 C u0 p0 c0 {2,S} {4,B} {9,B} +4 C u0 p0 c0 {3,B} {5,B} {15,S} +5 C u0 p0 c0 {4,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {6,B} {9,B} {16,S} +8 C u0 p0 c0 {2,D} {17,S} {18,S} +9 *1 C u1 p0 c0 {3,B} {7,B} +10 *3 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} -C6H7-4 +C9H9-13 multiplicity 2 -1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {3,S} {4,D} -3 *1 C u1 p0 c0 {2,S} {6,S} {11,S} -4 C u0 p0 c0 {2,D} {5,S} {12,S} -5 C u0 p0 c0 {4,S} {6,D} {13,S} -6 *2 C u0 p0 c0 {3,S} {5,D} {10,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 *3 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} +1 C u0 p0 c0 {2,S} {3,B} {4,B} +2 *1 C u1 p0 c0 {1,S} {8,S} {10,S} +3 C u0 p0 c0 {1,B} {5,B} {12,S} +4 C u0 p0 c0 {1,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 *4 C u0 p0 c0 {2,S} {9,D} {11,S} +9 *2 C u0 p0 c0 {8,D} {17,S} {18,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 *3 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} -C7H7-7 -multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {3,S} {6,S} -2 C u0 p0 c0 {1,S} {4,D} {8,S} -3 C u0 p0 c0 {1,S} {5,D} {9,S} -4 C u0 p0 c0 {2,D} {5,S} {10,S} -5 C u0 p0 c0 {3,D} {4,S} {11,S} -6 *2 C u0 p0 c0 {1,S} {7,D} {12,S} -7 C u0 p0 c0 {6,D} {13,S} {14,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 *3 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} - -C6H7-6 +C9H9-10 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 C u0 p0 c0 {1,S} {4,S} {6,D} -3 *1 C u1 p0 c0 {1,S} {5,S} {9,S} -4 C u0 p0 c0 {2,S} {5,D} {11,S} -5 *2 C u0 p0 c0 {3,S} {4,D} {10,S} -6 C u0 p0 c0 {2,D} {12,S} {13,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {3,S} -10 *3 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {6,S} +1 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {5,B} {11,S} +3 C u0 p0 c0 {1,B} {7,B} {14,S} +4 *2 C u0 p0 c0 {1,S} {8,D} {10,S} +5 C u0 p0 c0 {2,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {3,B} {6,B} {15,S} +8 *4 C u0 p0 c0 {4,D} {9,S} {16,S} +9 *1 C u1 p0 c0 {8,S} {17,S} {18,S} +10 *3 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} -C6H7-7 +C9H9-11 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} -3 C u0 p0 c0 {2,S} {5,D} {10,S} -4 C u0 p0 c0 {2,S} {6,D} {11,S} -5 C u0 p0 c0 {3,D} {6,S} {12,S} -6 C u0 p0 c0 {4,D} {5,S} {13,S} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} +1 *5 C u0 p0 c0 {2,S} {3,B} {4,B} +2 *4 C u0 p0 c0 {1,S} {8,D} {9,S} +3 *2 C u0 p0 c0 {1,B} {5,B} {10,S} +4 C u0 p0 c0 {1,B} {7,B} {14,S} +5 C u0 p0 c0 {3,B} {6,B} {11,S} +6 C u0 p0 c0 {5,B} {7,B} {12,S} +7 C u0 p0 c0 {4,B} {6,B} {13,S} +8 C u0 p0 c0 {2,D} {15,S} {16,S} +9 *1 C u1 p0 c0 {2,S} {17,S} {18,S} +10 *3 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} -C10H11-4 +C10H9-20 multiplicity 2 -1 *2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} -2 *6 C u0 p0 c0 {4,S} {5,S} {6,D} -3 *7 C u0 p0 c0 {1,S} {7,D} {14,S} -4 *1 C u1 p0 c0 {2,S} {8,S} {15,S} -5 C u0 p0 c0 {2,S} {10,D} {17,S} -6 *4 C u0 p0 c0 {2,D} {7,S} {19,S} -7 *5 C u0 p0 c0 {3,D} {6,S} {21,S} -8 C u0 p0 c0 {4,S} {9,D} {16,S} -9 C u0 p0 c0 {8,D} {10,S} {20,S} -10 C u0 p0 c0 {5,D} {9,S} {18,S} +1 *2 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {6,B} +3 C u0 p0 c0 {2,B} {5,S} {7,B} +4 C u0 p0 c0 {1,S} {5,D} {12,S} +5 C u0 p0 c0 {3,S} {4,D} {13,S} +6 C u0 p0 c0 {2,B} {8,B} {14,S} +7 C u0 p0 c0 {3,B} {9,B} {17,S} +8 C u0 p0 c0 {6,B} {9,B} {15,S} +9 C u0 p0 c0 {7,B} {8,B} {16,S} +10 *1 C u1 p0 c0 {1,S} {18,S} {19,S} 11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {7,S} 18 H u0 p0 c0 {10,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {10,S} -C10H11-7 +C10H9-21 multiplicity 2 -1 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {11,S} -2 C u0 p0 c0 {4,S} {7,S} {12,S} {13,S} -3 C u0 p0 c0 {4,S} {8,S} {14,S} {15,S} -4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} -5 C u0 p0 c0 {1,S} {7,D} {16,S} -6 C u0 p0 c0 {1,S} {9,D} {18,S} -7 C u0 p0 c0 {2,S} {5,D} {17,S} -8 C u0 p0 c0 {3,S} {10,D} {19,S} -9 C u0 p0 c0 {6,D} {10,S} {20,S} -10 C u0 p0 c0 {8,D} {9,S} {21,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {8,S} +3 C u0 p0 c0 {1,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {6,B} {11,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {4,B} {5,B} {12,S} +7 C u0 p0 c0 {1,S} {9,D} {15,S} +8 *2 C u0 p0 c0 {2,S} {10,D} {16,S} +9 C u0 p0 c0 {7,D} {17,S} {18,S} +10 *1 C u1 p0 c0 {8,D} {19,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 *3 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} -C6H7-8 +C10H9-22 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {4,D} {8,S} -3 C u0 p0 c0 {1,S} {5,D} {9,S} -4 C u0 p0 c0 {2,D} {5,S} {10,S} -5 C u0 p0 c0 {3,D} {4,S} {11,S} -6 *1 C u1 p0 c0 {1,S} {12,S} {13,S} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {10,S} +3 C u0 p0 c0 {1,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {6,B} {11,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {4,B} {5,B} {12,S} +7 C u0 p0 c0 {1,S} {8,D} {15,S} +8 C u0 p0 c0 {7,D} {16,S} {17,S} +9 *2 C u0 p0 c0 {10,D} {18,S} {19,S} +10 *1 C u1 p0 c0 {2,S} {9,D} +11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 *3 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} -C7H9-9 +C10H9-23 multiplicity 2 -1 *2 C u0 p0 c0 {3,S} {4,S} {6,S} {8,S} -2 C u0 p0 c0 {3,S} {5,S} {9,S} {10,S} -3 *1 C u1 p0 c0 {1,S} {2,S} {11,S} -4 C u0 p0 c0 {1,S} {5,D} {12,S} -5 C u0 p0 c0 {2,S} {4,D} {13,S} -6 C u0 p0 c0 {1,S} {7,D} {14,S} -7 C u0 p0 c0 {6,D} {15,S} {16,S} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} +1 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +2 *2 C u0 p0 c0 {1,S} {10,S} {13,S} {14,S} +3 C u0 p0 c0 {4,S} {5,D} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {10,D} +5 C u0 p0 c0 {1,S} {3,D} {15,S} +6 C u0 p0 c0 {3,S} {9,D} {19,S} +7 C u0 p0 c0 {4,S} {8,D} {16,S} +8 C u0 p0 c0 {7,D} {9,S} {17,S} +9 C u0 p0 c0 {6,D} {8,S} {18,S} +10 *1 C u1 p0 c0 {2,S} {4,D} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 *3 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {6,S} -C6H7-3 +C10H9-24 multiplicity 2 -1 *2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} -2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -3 C u0 p0 c0 {1,S} {2,S} {4,D} -4 C u0 p0 c0 {3,D} {5,S} {12,S} -5 C u0 p0 c0 {4,S} {6,D} {13,S} -6 *1 C u1 p0 c0 {1,S} {5,D} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} +1 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {3,S} {4,D} {7,S} +3 C u0 p0 c0 {2,S} {6,D} {8,S} +4 C u0 p0 c0 {1,S} {2,D} {14,S} +5 *1 C u1 p0 c0 {1,S} {6,S} {13,S} +6 *2 C u0 p0 c0 {3,D} {5,S} {15,S} +7 C u0 p0 c0 {2,S} {10,D} {19,S} +8 C u0 p0 c0 {3,S} {9,D} {16,S} +9 C u0 p0 c0 {8,D} {10,S} {17,S} +10 C u0 p0 c0 {7,D} {9,S} {18,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} 13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 *3 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {7,S} -C5H5-2 -multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {5,S} {7,S} -2 C u0 p0 c0 {1,S} {3,D} {8,S} -3 C u0 p0 c0 {2,D} {4,S} {9,S} -4 C u0 p0 c0 {3,S} {5,D} {10,S} -5 *2 C u0 p0 c0 {1,S} {4,D} {6,S} -6 *3 H u0 p0 c0 {5,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} - -C7H9-21 +C10H9-25 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -3 C u0 p0 c0 {1,S} {5,S} {7,D} -4 *1 C u1 p0 c0 {1,S} {6,S} {12,S} -5 C u0 p0 c0 {3,S} {6,D} {13,S} -6 C u0 p0 c0 {4,S} {5,D} {14,S} -7 C u0 p0 c0 {3,D} {15,S} {16,S} -8 H u0 p0 c0 {1,S} -9 *3 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} +1 *2 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +2 *1 C u1 p0 c0 {1,S} {5,S} {6,S} +3 C u0 p0 c0 {4,S} {6,D} {8,S} +4 C u0 p0 c0 {3,S} {5,D} {7,S} +5 C u0 p0 c0 {2,S} {4,D} {19,S} +6 C u0 p0 c0 {2,S} {3,D} {14,S} +7 C u0 p0 c0 {4,S} {9,D} {15,S} +8 C u0 p0 c0 {3,S} {10,D} {18,S} +9 C u0 p0 c0 {7,D} {10,S} {16,S} +10 C u0 p0 c0 {8,D} {9,S} {17,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} 14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {5,S} -C10H11-18 +C9H9-18 multiplicity 2 -1 *2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} -2 C u0 p0 c0 {4,D} {5,S} {6,S} -3 *5 C u0 p0 c0 {1,S} {7,D} {14,S} -4 C u0 p0 c0 {2,D} {8,S} {16,S} -5 C u0 p0 c0 {2,S} {9,D} {18,S} -6 C u0 p0 c0 {2,S} {10,D} {19,S} -7 *4 C u0 p0 c0 {3,D} {8,S} {17,S} -8 *1 C u1 p0 c0 {4,S} {7,S} {15,S} -9 C u0 p0 c0 {5,D} {10,S} {20,S} -10 C u0 p0 c0 {6,D} {9,S} {21,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *4 C u0 p0 c0 {1,S} {4,B} {9,B} +3 C u0 p0 c0 {1,S} {8,D} {12,S} +4 C u0 p0 c0 {2,B} {5,B} {15,S} +5 C u0 p0 c0 {4,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {6,B} {9,B} {16,S} +8 C u0 p0 c0 {3,D} {17,S} {18,S} +9 *1 C u1 p0 c0 {2,B} {7,B} +10 H u0 p0 c0 {1,S} 11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} -C7H9-22 +C9H9-19 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {5,S} {7,D} -4 C u0 p0 c0 {2,S} {5,D} {11,S} -5 C u0 p0 c0 {3,S} {4,D} {12,S} -6 *1 C u1 p0 c0 {1,S} {13,S} {14,S} -7 C u0 p0 c0 {3,D} {15,S} {16,S} -8 H u0 p0 c0 {1,S} -9 *3 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} +1 *4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +2 *5 C u0 p0 c0 {1,S} {3,B} {4,B} +3 *2 C u0 p0 c0 {2,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {3,B} {7,B} {14,S} +6 C u0 p0 c0 {4,B} {7,B} {15,S} +7 C u0 p0 c0 {5,B} {6,B} {16,S} +8 C u0 p0 c0 {9,D} {17,S} {18,S} +9 *1 C u1 p0 c0 {1,S} {8,D} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 *3 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} -C5H5 +C2H3O3 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {3,D} {8,S} -3 C u0 p0 c0 {2,D} {4,S} {9,S} -4 C u0 p0 c0 {3,S} {5,D} {10,S} -5 *1 C u1 p0 c0 {1,S} {4,D} -6 *3 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} +1 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *5 C u0 p0 c0 {1,S} {3,S} {7,D} +3 *4 O u0 p2 c0 {2,S} {8,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 O u0 p2 c0 {2,D} +8 *1 O u1 p2 c0 {3,S} -C4H7O2 +C10H9-30 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 *5 C u0 p0 c0 {1,S} {3,D} {4,S} -3 O u0 p2 c0 {2,D} -4 *6 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} -5 *4 C u0 p0 c0 {4,S} {6,S} {12,S} {13,S} -6 *1 O u1 p2 c0 {5,S} -7 *3 H u0 p0 c0 {1,S} +1 *2 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,B} {5,B} +3 C u0 p0 c0 {2,B} {6,S} {7,B} +4 *1 C u1 p0 c0 {1,S} {8,S} {13,S} +5 C u0 p0 c0 {2,B} {10,B} {18,S} +6 C u0 p0 c0 {3,S} {8,D} {19,S} +7 C u0 p0 c0 {3,B} {9,B} {15,S} +8 C u0 p0 c0 {4,S} {6,D} {14,S} +9 C u0 p0 c0 {7,B} {10,B} {16,S} +10 C u0 p0 c0 {5,B} {9,B} {17,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} + +C:C(C)CC[CH2] +multiplicity 2 +1 C u0 p0 c0 {2,D} {9,S} {10,S} +2 *5 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *2 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +4 *6 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} +6 *1 C u1 p0 c0 {5,S} {7,S} {8,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 *3 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} + +CC[CH]CC +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 *4 C u0 p0 c0 {3,S} {6,S} {12,S} {13,S} +6 *1 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} +14 *3 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} -C10H11-11 +C6H9-3 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} -2 *2 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} -3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} -4 C u0 p0 c0 {1,S} {10,D} {17,S} -5 *1 C u1 p0 c0 {2,S} {8,S} {15,S} -6 C u0 p0 c0 {2,S} {9,D} {16,S} -7 C u0 p0 c0 {3,S} {8,D} {18,S} -8 C u0 p0 c0 {5,S} {7,D} {19,S} -9 C u0 p0 c0 {6,D} {10,S} {21,S} -10 C u0 p0 c0 {4,D} {9,S} {20,S} -11 H u0 p0 c0 {1,S} -12 *3 H u0 p0 c0 {2,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +4 C u0 p0 c0 {3,S} {5,D} {13,S} +5 C u0 p0 c0 {2,S} {4,D} {12,S} +6 *1 C u1 p0 c0 {1,S} {14,S} {15,S} +7 H u0 p0 c0 {1,S} +8 *3 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +C6H9-2 +multiplicity 2 +1 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} +3 *2 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +5 C u0 p0 c0 {2,S} {6,D} {15,S} +6 C u0 p0 c0 {1,S} {5,D} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 *3 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {7,S} + +[CH2]CCCCC +multiplicity 2 +1 *2 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *5 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +5 *7 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} +6 *6 C u0 p0 c0 {5,S} {7,S} {13,S} {14,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {15,S} {16,S} +8 *1 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 *3 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} 19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {9,S} -C10H11-10 +C6H9-6 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} -2 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} -3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} -4 *1 C u1 p0 c0 {1,S} {8,S} {15,S} -5 C u0 p0 c0 {2,S} {8,D} {16,S} -6 C u0 p0 c0 {2,S} {9,D} {17,S} -7 C u0 p0 c0 {3,S} {10,D} {18,S} -8 C u0 p0 c0 {4,S} {5,D} {19,S} -9 C u0 p0 c0 {6,D} {10,S} {20,S} -10 C u0 p0 c0 {7,D} {9,S} {21,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 *1 C u1 p0 c0 {1,S} {6,S} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {4,S} {5,D} {15,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} + +C6H9-5 +multiplicity 2 +1 *2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +5 C u0 p0 c0 {2,S} {6,D} {15,S} +6 C u0 p0 c0 {1,S} {5,D} {14,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} -C10H11-13 +C6H9-4 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} -2 *2 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} -3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} -4 *1 C u1 p0 c0 {1,S} {8,S} {15,S} -5 C u0 p0 c0 {2,S} {9,D} {16,S} -6 C u0 p0 c0 {2,S} {10,D} {17,S} -7 C u0 p0 c0 {3,S} {8,D} {18,S} -8 C u0 p0 c0 {4,S} {7,D} {19,S} -9 C u0 p0 c0 {5,D} {10,S} {20,S} -10 C u0 p0 c0 {6,D} {9,S} {21,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 *2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 *1 C u1 p0 c0 {1,S} {6,S} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {4,S} {5,D} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 *3 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} + +C:CCCC:C[CH2] +multiplicity 2 +1 C u0 p0 c0 {2,D} {10,S} {11,S} +2 C u0 p0 c0 {1,D} {3,S} {12,S} +3 *2 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +4 *5 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} +5 *6 C u0 p0 c0 {4,S} {6,D} {17,S} +6 *4 C u0 p0 c0 {5,D} {7,S} {18,S} +7 *1 C u1 p0 c0 {6,S} {8,S} {9,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {1,S} -12 *3 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 *3 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} -C10H11-12 -multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} -2 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} -3 *2 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} -4 *1 C u1 p0 c0 {1,S} {3,S} {8,S} -5 C u0 p0 c0 {1,S} {9,D} {16,S} -6 C u0 p0 c0 {2,S} {7,D} {17,S} -7 C u0 p0 c0 {3,S} {6,D} {18,S} -8 C u0 p0 c0 {4,S} {10,D} {19,S} -9 C u0 p0 c0 {5,D} {10,S} {20,S} -10 C u0 p0 c0 {8,D} {9,S} {21,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 *3 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} - -C10H11-15 -multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} -2 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} -3 *2 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} -4 *5 C u0 p0 c0 {1,S} {3,S} {8,D} -5 *1 C u1 p0 c0 {1,S} {9,S} {16,S} -6 C u0 p0 c0 {2,S} {9,D} {17,S} -7 C u0 p0 c0 {3,S} {10,D} {18,S} -8 C u0 p0 c0 {4,D} {10,S} {19,S} -9 C u0 p0 c0 {5,S} {6,D} {20,S} -10 C u0 p0 c0 {7,D} {8,S} {21,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 *3 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} - -C10H11-14 +C7H7-9 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} -2 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} -3 *2 C u0 p0 c0 {1,S} {6,S} {12,S} {15,S} -4 *1 C u1 p0 c0 {1,S} {7,S} {8,S} -5 C u0 p0 c0 {2,S} {6,D} {16,S} -6 C u0 p0 c0 {3,S} {5,D} {17,S} -7 C u0 p0 c0 {4,S} {9,D} {18,S} -8 C u0 p0 c0 {4,S} {10,D} {19,S} -9 C u0 p0 c0 {7,D} {10,S} {20,S} -10 C u0 p0 c0 {8,D} {9,S} {21,S} -11 H u0 p0 c0 {1,S} -12 *3 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} +1 *2 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 *4 C u0 p0 c0 {1,S} {3,B} {7,B} +3 C u0 p0 c0 {2,B} {4,B} {11,S} +4 C u0 p0 c0 {3,B} {5,B} {12,S} +5 C u0 p0 c0 {4,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 *1 C u1 p0 c0 {2,B} {6,B} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} -C10H11-17 +C10H9-34 multiplicity 2 -1 *2 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} -2 C u0 p0 c0 {3,D} {5,S} {6,S} -3 C u0 p0 c0 {1,S} {2,D} {13,S} -4 *5 C u0 p0 c0 {1,S} {9,D} {14,S} -5 C u0 p0 c0 {2,S} {7,D} {15,S} -6 C u0 p0 c0 {2,S} {8,D} {16,S} -7 C u0 p0 c0 {5,D} {8,S} {17,S} -8 C u0 p0 c0 {6,D} {7,S} {18,S} -9 *4 C u0 p0 c0 {4,D} {10,S} {19,S} -10 *1 C u1 p0 c0 {9,S} {20,S} {21,S} +1 *2 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,B} {6,B} +3 C u0 p0 c0 {2,B} {4,S} {7,B} +4 C u0 p0 c0 {3,S} {5,S} {10,D} +5 *1 C u1 p0 c0 {1,S} {4,S} {13,S} +6 C u0 p0 c0 {2,B} {9,B} {16,S} +7 C u0 p0 c0 {3,B} {8,B} {14,S} +8 C u0 p0 c0 {7,B} {9,B} {17,S} +9 C u0 p0 c0 {6,B} {8,B} {15,S} +10 C u0 p0 c0 {4,D} {18,S} {19,S} 11 *3 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {9,S} 16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} -C10H11-16 +C:C([CH2])CC multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} -2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} -3 *2 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} -4 *4 C u0 p0 c0 {1,S} {7,S} {8,D} -5 C u0 p0 c0 {2,S} {6,D} {16,S} -6 C u0 p0 c0 {3,S} {5,D} {17,S} -7 *1 C u1 p0 c0 {4,S} {9,S} {18,S} -8 C u0 p0 c0 {4,D} {10,S} {20,S} -9 C u0 p0 c0 {7,S} {10,D} {19,S} -10 C u0 p0 c0 {8,S} {9,D} {21,S} -11 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,D} {8,S} {9,S} +2 *5 C u0 p0 c0 {1,D} {3,S} {6,S} +3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *4 C u0 p0 c0 {2,S} {7,S} {10,S} {11,S} +7 *1 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 *3 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} + +CCCC[CH2]-2 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 *5 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +3 *6 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +4 *4 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} +5 *1 C u1 p0 c0 {4,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 *3 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} C10H11-9 multiplicity 2 @@ -791,131 +714,77 @@ multiplicity 2 20 H u0 p0 c0 {10,S} 21 H u0 p0 c0 {9,S} -C7H9-4 +CCCCCCC[CH2]-2 multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {6,S} {8,S} -2 *2 C u0 p0 c0 {3,S} {5,S} {9,S} {10,S} -3 *1 C u1 p0 c0 {1,S} {2,S} {11,S} -4 C u0 p0 c0 {1,S} {5,D} {12,S} -5 C u0 p0 c0 {2,S} {4,D} {14,S} -6 C u0 p0 c0 {1,S} {7,D} {13,S} -7 C u0 p0 c0 {6,D} {15,S} {16,S} -8 H u0 p0 c0 {1,S} -9 *3 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} +1 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {16,S} {17,S} +4 *8 C u0 p0 c0 {3,S} {5,S} {18,S} {19,S} +5 *7 C u0 p0 c0 {4,S} {6,S} {20,S} {21,S} +6 *6 C u0 p0 c0 {5,S} {7,S} {22,S} {23,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {24,S} {25,S} +8 *1 C u1 p0 c0 {7,S} {9,S} {10,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 *3 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} -C7H9-5 +C10H9-33 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} -2 *4 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {5,D} {11,S} -4 C u0 p0 c0 {1,S} {6,D} {12,S} -5 C u0 p0 c0 {3,D} {6,S} {13,S} -6 C u0 p0 c0 {4,D} {5,S} {14,S} -7 *1 C u1 p0 c0 {2,S} {15,S} {16,S} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} +1 *2 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {10,D} +3 C u0 p0 c0 {2,S} {4,B} {6,B} +4 C u0 p0 c0 {3,B} {5,S} {7,B} +5 *1 C u1 p0 c0 {1,S} {4,S} {13,S} +6 C u0 p0 c0 {3,B} {8,B} {14,S} +7 C u0 p0 c0 {4,B} {9,B} {16,S} +8 C u0 p0 c0 {6,B} {9,B} {17,S} +9 C u0 p0 c0 {7,B} {8,B} {15,S} +10 C u0 p0 c0 {2,D} {18,S} {19,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {9,S} 16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} -C7H9-2 +C10H9-32 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {5,D} {11,S} -4 C u0 p0 c0 {1,S} {6,D} {12,S} -5 C u0 p0 c0 {3,D} {6,S} {13,S} -6 C u0 p0 c0 {4,D} {5,S} {14,S} -7 *1 C u1 p0 c0 {2,S} {15,S} {16,S} -8 H u0 p0 c0 {1,S} -9 *3 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} - -C7H9-3 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {6,D} {11,S} -4 *1 C u1 p0 c0 {2,S} {6,S} {12,S} -5 C u0 p0 c0 {1,S} {7,D} {13,S} -6 C u0 p0 c0 {3,D} {4,S} {14,S} -7 C u0 p0 c0 {5,D} {15,S} {16,S} -8 H u0 p0 c0 {1,S} -9 *3 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {5,B} {8,B} +5 C u0 p0 c0 {3,S} {4,B} {7,B} +6 *1 C u1 p0 c0 {1,S} {2,S} {15,S} +7 C u0 p0 c0 {5,B} {9,B} {16,S} +8 C u0 p0 c0 {4,B} {10,B} {18,S} +9 C u0 p0 c0 {7,B} {10,B} {19,S} +10 C u0 p0 c0 {8,B} {9,B} {17,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {7,S} - -S2C4 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 *5 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} -3 *6 C u0 p0 c0 {2,S} {4,D} {5,S} -4 O u0 p2 c0 {3,D} -5 *4 C u0 p0 c0 {3,S} {6,S} {12,S} {13,S} -6 *1 O u1 p2 c0 {5,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 *3 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} - -C7H7-4 -multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {3,S} {6,S} -2 C u0 p0 c0 {1,S} {4,D} {8,S} -3 C u0 p0 c0 {1,S} {5,D} {9,S} -4 C u0 p0 c0 {2,D} {5,S} {10,S} -5 C u0 p0 c0 {3,D} {4,S} {11,S} -6 *4 C u0 p0 c0 {1,S} {7,D} {12,S} -7 *2 C u0 p0 c0 {6,D} {13,S} {14,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} -13 *3 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} - -C7H7-5 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} -2 C u0 p0 c0 {1,S} {4,D} {9,S} -3 C u0 p0 c0 {1,S} {5,D} {10,S} -4 C u0 p0 c0 {2,D} {5,S} {11,S} -5 C u0 p0 c0 {3,D} {4,S} {12,S} -6 *2 C u0 p0 c0 {1,S} {7,D} {13,S} -7 *1 C u1 p0 c0 {6,D} {14,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 *3 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} C10H11-3 multiplicity 2 @@ -989,169 +858,258 @@ multiplicity 2 20 H u0 p0 c0 {10,S} 21 H u0 p0 c0 {10,S} -C6H7-5 +C10H11-4 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {4,S} {5,D} -4 C u0 p0 c0 {3,S} {6,D} {11,S} -5 C u0 p0 c0 {3,D} {12,S} {13,S} -6 *1 C u1 p0 c0 {2,S} {4,D} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 *3 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} +1 *2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +2 *6 C u0 p0 c0 {4,S} {5,S} {6,D} +3 *7 C u0 p0 c0 {1,S} {7,D} {14,S} +4 *1 C u1 p0 c0 {2,S} {8,S} {15,S} +5 C u0 p0 c0 {2,S} {10,D} {17,S} +6 *4 C u0 p0 c0 {2,D} {7,S} {19,S} +7 *5 C u0 p0 c0 {3,D} {6,S} {21,S} +8 C u0 p0 c0 {4,S} {9,D} {16,S} +9 C u0 p0 c0 {8,D} {10,S} {20,S} +10 C u0 p0 c0 {5,D} {9,S} {18,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {7,S} -C7H7-2 +C10H11-7 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} -3 *1 C u1 p0 c0 {1,S} {2,S} {5,S} -4 C u0 p0 c0 {1,S} {6,D} {11,S} -5 C u0 p0 c0 {3,S} {7,D} {12,S} -6 C u0 p0 c0 {4,D} {7,S} {14,S} -7 C u0 p0 c0 {5,D} {6,S} {13,S} -8 H u0 p0 c0 {1,S} -9 *3 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {7,S} +1 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {11,S} +2 C u0 p0 c0 {4,S} {7,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {8,S} {14,S} {15,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +5 C u0 p0 c0 {1,S} {7,D} {16,S} +6 C u0 p0 c0 {1,S} {9,D} {18,S} +7 C u0 p0 c0 {2,S} {5,D} {17,S} +8 C u0 p0 c0 {3,S} {10,D} {19,S} +9 C u0 p0 c0 {6,D} {10,S} {20,S} +10 C u0 p0 c0 {8,D} {9,S} {21,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-6 +multiplicity 2 +1 *2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +2 *7 C u0 p0 c0 {4,S} {5,D} {6,S} +3 *8 C u0 p0 c0 {1,S} {7,D} {14,S} +4 *1 C u1 p0 c0 {2,S} {8,S} {15,S} +5 C u0 p0 c0 {2,D} {9,S} {17,S} +6 *4 C u0 p0 c0 {2,S} {10,D} {18,S} +7 *6 C u0 p0 c0 {3,D} {10,S} {21,S} +8 C u0 p0 c0 {4,S} {9,D} {16,S} +9 C u0 p0 c0 {5,S} {8,D} {19,S} +10 *5 C u0 p0 c0 {6,D} {7,S} {20,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {7,S} + +C10H9-28 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {4,B} {6,B} +3 *4 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {2,B} {5,S} {7,B} +5 C u0 p0 c0 {3,D} {4,S} {13,S} +6 C u0 p0 c0 {2,B} {8,B} {14,S} +7 C u0 p0 c0 {4,B} {9,B} {17,S} +8 C u0 p0 c0 {6,B} {9,B} {15,S} +9 C u0 p0 c0 {7,B} {8,B} {16,S} +10 *1 C u1 p0 c0 {3,S} {18,S} {19,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} -C7H7-3 +C7H7-14 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} -2 C u0 p0 c0 {1,S} {4,D} {9,S} -3 C u0 p0 c0 {1,S} {5,D} {10,S} -4 C u0 p0 c0 {2,D} {5,S} {11,S} -5 C u0 p0 c0 {3,D} {4,S} {12,S} -6 *4 C u0 p0 c0 {1,S} {7,D} {13,S} -7 *1 C u1 p0 c0 {6,D} {14,S} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} +1 *1 C u1 p0 c0 {2,D} {7,S} +2 *4 C u0 p0 c0 {1,D} {3,S} {8,S} +3 *2 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {11,S} +5 C u0 p0 c0 {4,S} {6,D} {10,S} +6 C u0 p0 c0 {5,D} {7,S} {12,S} +7 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} +8 H u0 p0 c0 {2,S} +9 *3 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} 14 H u0 p0 c0 {7,S} -C7H9-6 +C:CCCCCC[CH2] multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 *2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -3 *1 C u1 p0 c0 {1,S} {4,S} {5,S} -4 C u0 p0 c0 {3,S} {6,D} {13,S} -5 C u0 p0 c0 {3,S} {7,D} {14,S} -6 C u0 p0 c0 {4,D} {7,S} {15,S} -7 C u0 p0 c0 {5,D} {6,S} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 *3 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} +1 C u0 p0 c0 {2,D} {11,S} {12,S} +2 C u0 p0 c0 {1,D} {3,S} {13,S} +3 *2 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} +4 *5 C u0 p0 c0 {3,S} {5,S} {16,S} {17,S} +5 *7 C u0 p0 c0 {4,S} {6,S} {18,S} {19,S} +6 *6 C u0 p0 c0 {5,S} {7,S} {20,S} {21,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {22,S} {23,S} +8 *1 C u1 p0 c0 {7,S} {9,S} {10,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 *3 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} -C7H9-20 +[CH2]C:CCC multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {4,S} {6,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} -3 C u0 p0 c0 {2,S} {5,S} {7,D} -4 C u0 p0 c0 {1,S} {5,D} {11,S} -5 C u0 p0 c0 {3,S} {4,D} {12,S} -6 *1 C u1 p0 c0 {1,S} {13,S} {14,S} -7 C u0 p0 c0 {3,D} {15,S} {16,S} -8 H u0 p0 c0 {1,S} -9 *3 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} +1 *2 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *5 C u0 p0 c0 {1,S} {5,D} {8,S} +5 *6 C u0 p0 c0 {4,D} {6,S} {9,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} +7 *1 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} -C10H11 +C9H9-29 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} -2 C u0 p0 c0 {1,S} {5,D} {12,S} -3 C u0 p0 c0 {1,S} {6,D} {13,S} -4 *5 C u0 p0 c0 {1,S} {7,D} {14,S} -5 C u0 p0 c0 {2,D} {6,S} {15,S} -6 C u0 p0 c0 {3,D} {5,S} {16,S} -7 *7 C u0 p0 c0 {4,D} {8,S} {17,S} -8 *6 C u0 p0 c0 {7,S} {9,D} {18,S} -9 *4 C u0 p0 c0 {8,D} {10,S} {19,S} -10 *1 C u1 p0 c0 {9,S} {20,S} {21,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {11,S} +3 C u0 p0 c0 {1,S} {9,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {8,D} {15,S} +5 C u0 p0 c0 {2,S} {7,D} {14,S} +6 *2 C u0 p0 c0 {2,S} {9,D} {18,S} +7 C u0 p0 c0 {5,D} {8,S} {16,S} +8 C u0 p0 c0 {4,D} {7,S} {17,S} +9 *1 C u1 p0 c0 {3,S} {6,D} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 *3 H u0 p0 c0 {6,S} -C7H7 +C7H7-10 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} -2 C u0 p0 c0 {1,S} {3,S} {5,S} {9,S} -3 *1 C u1 p0 c0 {1,S} {2,S} {10,S} -4 C u0 p0 c0 {1,S} {6,D} {11,S} -5 C u0 p0 c0 {2,S} {7,D} {12,S} -6 C u0 p0 c0 {4,D} {7,S} {13,S} -7 C u0 p0 c0 {5,D} {6,S} {14,S} -8 *3 H u0 p0 c0 {1,S} +1 *4 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {9,S} +3 *2 C u0 p0 c0 {1,B} {6,B} {8,S} +4 C u0 p0 c0 {2,B} {5,B} {10,S} +5 C u0 p0 c0 {4,B} {6,B} {11,S} +6 C u0 p0 c0 {3,B} {5,B} {12,S} +7 *1 C u1 p0 c0 {1,S} {13,S} {14,S} +8 *3 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} 14 H u0 p0 c0 {7,S} -C6H7-2 +C9H9-17 multiplicity 2 -1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {3,D} {4,S} -3 C u0 p0 c0 {2,D} {5,S} {12,S} -4 C u0 p0 c0 {2,S} {6,D} {13,S} -5 *1 C u1 p0 c0 {3,S} {6,S} {11,S} -6 *2 C u0 p0 c0 {4,D} {5,S} {10,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 *3 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} +1 *4 C u0 p0 c0 {2,S} {3,B} {4,B} +2 *1 C u1 p0 c0 {1,S} {8,S} {10,S} +3 *2 C u0 p0 c0 {1,B} {5,B} {12,S} +4 C u0 p0 c0 {1,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 C u0 p0 c0 {2,S} {9,D} {11,S} +9 C u0 p0 c0 {8,D} {17,S} {18,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {8,S} +12 *3 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} -C7H9-7 +C10H7-6 multiplicity 2 -1 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} -2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -3 *1 C u1 p0 c0 {1,S} {2,S} {12,S} -4 C u0 p0 c0 {1,S} {6,D} {13,S} -5 C u0 p0 c0 {1,S} {7,D} {14,S} -6 C u0 p0 c0 {4,D} {7,S} {15,S} -7 C u0 p0 c0 {5,D} {6,S} {16,S} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} +1 C u0 p0 c0 {2,B} {3,S} {4,B} +2 C u0 p0 c0 {1,B} {5,B} {8,S} +3 *4 C u0 p0 c0 {1,S} {9,D} {10,S} +4 C u0 p0 c0 {1,B} {6,B} {11,S} +5 C u0 p0 c0 {2,B} {7,B} {14,S} +6 C u0 p0 c0 {4,B} {7,B} {12,S} +7 C u0 p0 c0 {5,B} {6,B} {13,S} +8 C u0 p0 c0 {2,S} {10,D} {15,S} +9 *2 C u0 p0 c0 {3,D} {16,S} {17,S} +10 *1 C u1 p0 c0 {3,S} {8,D} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 *3 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {9,S} + +C10H7-5 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,S} {4,B} +2 C u0 p0 c0 {1,B} {5,B} {6,S} +3 *4 C u0 p0 c0 {1,S} {7,S} {10,D} +4 C u0 p0 c0 {1,B} {8,B} {11,S} +5 C u0 p0 c0 {2,B} {9,B} {16,S} +6 C u0 p0 c0 {2,S} {7,D} {14,S} +7 *2 C u0 p0 c0 {3,S} {6,D} {15,S} +8 C u0 p0 c0 {4,B} {9,B} {12,S} +9 C u0 p0 c0 {5,B} {8,B} {13,S} +10 *1 C u1 p0 c0 {3,D} {17,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {6,S} +15 *3 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {10,S} C2H3O3-2 multiplicity 2 @@ -1164,258 +1122,345 @@ multiplicity 2 7 H u0 p0 c0 {2,S} 8 *3 H u0 p0 c0 {4,S} -C6H7 +C10H7-3 multiplicity 2 -1 *2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} -2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -3 C u0 p0 c0 {2,S} {4,D} {5,S} -4 C u0 p0 c0 {1,S} {3,D} {12,S} -5 C u0 p0 c0 {3,S} {6,D} {13,S} -6 *1 C u1 p0 c0 {1,S} {5,D} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} +1 *5 C u0 p0 c0 {2,B} {3,S} {4,B} +2 C u0 p0 c0 {1,B} {5,B} {6,S} +3 *4 C u0 p0 c0 {1,S} {7,S} {10,D} +4 *2 C u0 p0 c0 {1,B} {8,B} {11,S} +5 C u0 p0 c0 {2,B} {9,B} {16,S} +6 C u0 p0 c0 {2,S} {7,D} {14,S} +7 C u0 p0 c0 {3,S} {6,D} {15,S} +8 C u0 p0 c0 {4,B} {9,B} {12,S} +9 C u0 p0 c0 {5,B} {8,B} {13,S} +10 *1 C u1 p0 c0 {3,D} {17,S} +11 *3 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {10,S} -C4H7O2b +C10H7-2 multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 *4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} -3 *5 C u0 p0 c0 {1,S} {4,S} {10,D} -4 *2 C u1 p0 c0 {3,S} {11,S} {12,S} -5 *1 O u0 p2 c0 {2,S} {13,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 O u0 p2 c0 {3,D} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 *3 H u0 p0 c0 {5,S} - -C7H7-8 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 C u0 p0 c0 {1,S} {4,D} {9,S} -3 C u0 p0 c0 {1,S} {5,D} {10,S} -4 C u0 p0 c0 {2,D} {5,S} {11,S} -5 C u0 p0 c0 {3,D} {4,S} {12,S} -6 C u0 p0 c0 {7,D} {13,S} {14,S} -7 *1 C u1 p0 c0 {1,S} {6,D} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} +1 C u0 p0 c0 {2,B} {3,B} {5,B} +2 C u0 p0 c0 {1,B} {4,B} {8,B} +3 C u0 p0 c0 {1,B} {7,B} {15,S} +4 C u0 p0 c0 {2,B} {6,B} {12,S} +5 C u0 p0 c0 {1,B} {9,B} {11,S} +6 C u0 p0 c0 {4,B} {7,B} {13,S} +7 C u0 p0 c0 {3,B} {6,B} {14,S} +8 *2 C u0 p0 c0 {2,B} {10,B} {17,S} +9 C u0 p0 c0 {5,B} {10,B} {16,S} +10 *1 C u1 p0 c0 {8,B} {9,B} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} - -C10H11-6 -multiplicity 2 -1 *2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} -2 *7 C u0 p0 c0 {4,S} {5,D} {6,S} -3 *8 C u0 p0 c0 {1,S} {7,D} {14,S} -4 *1 C u1 p0 c0 {2,S} {8,S} {15,S} -5 C u0 p0 c0 {2,D} {9,S} {17,S} -6 *4 C u0 p0 c0 {2,S} {10,D} {18,S} -7 *6 C u0 p0 c0 {3,D} {10,S} {21,S} -8 C u0 p0 c0 {4,S} {9,D} {16,S} -9 C u0 p0 c0 {5,S} {8,D} {19,S} -10 *5 C u0 p0 c0 {6,D} {7,S} {20,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {9,S} +17 *3 H u0 p0 c0 {8,S} -C7H9 +[CH2]CCCC multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} -2 *2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -3 *1 C u1 p0 c0 {1,S} {2,S} {12,S} -4 C u0 p0 c0 {1,S} {6,D} {13,S} -5 C u0 p0 c0 {1,S} {7,D} {14,S} -6 C u0 p0 c0 {4,D} {7,S} {15,S} -7 C u0 p0 c0 {5,D} {6,S} {16,S} -8 H u0 p0 c0 {1,S} -9 *3 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} +1 *2 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *5 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 *6 C u0 p0 c0 {4,S} {6,S} {10,S} {11,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {12,S} {13,S} +7 *1 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 *3 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {7,S} -C9H11 -multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} -2 *2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} -3 C u0 p0 c0 {1,S} {5,B} {6,B} -4 *1 C u1 p0 c0 {1,S} {2,S} {15,S} -5 C u0 p0 c0 {3,B} {7,B} {16,S} -6 C u0 p0 c0 {3,B} {9,B} {20,S} -7 C u0 p0 c0 {5,B} {8,B} {17,S} -8 C u0 p0 c0 {7,B} {9,B} {18,S} -9 C u0 p0 c0 {6,B} {8,B} {19,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 *3 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {6,S} - -C9H11-2 +C9H9-28 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -2 *2 C u0 p0 c0 {1,S} {9,S} {12,S} {13,S} -3 C u0 p0 c0 {1,S} {4,B} {5,B} -4 C u0 p0 c0 {3,B} {6,B} {14,S} -5 C u0 p0 c0 {3,B} {8,B} {18,S} -6 C u0 p0 c0 {4,B} {7,B} {15,S} -7 C u0 p0 c0 {6,B} {8,B} {16,S} -8 C u0 p0 c0 {5,B} {7,B} {17,S} -9 *1 C u1 p0 c0 {2,S} {19,S} {20,S} +1 C u0 p0 c0 {3,S} {4,S} {5,S} {10,S} +2 *2 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {7,S} +4 C u0 p0 c0 {1,S} {6,D} {14,S} +5 C u0 p0 c0 {1,S} {8,D} {13,S} +6 C u0 p0 c0 {2,S} {4,D} {15,S} +7 C u0 p0 c0 {3,S} {9,D} {16,S} +8 C u0 p0 c0 {5,D} {9,S} {17,S} +9 C u0 p0 c0 {7,D} {8,S} {18,S} 10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 *3 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} +11 *3 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {7,S} 17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} -C9H11-3 +C:C([CH2])CC:CC multiplicity 2 -1 *2 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} -2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} -3 C u0 p0 c0 {1,S} {5,B} {6,B} -4 *1 C u1 p0 c0 {1,S} {2,S} {15,S} -5 C u0 p0 c0 {3,B} {7,B} {16,S} -6 C u0 p0 c0 {3,B} {9,B} {20,S} -7 C u0 p0 c0 {5,B} {8,B} {17,S} -8 C u0 p0 c0 {7,B} {9,B} {18,S} -9 C u0 p0 c0 {6,B} {8,B} {19,S} -10 *3 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,D} {10,S} {11,S} +2 *4 C u0 p0 c0 {1,D} {3,S} {6,S} +3 *1 C u1 p0 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *6 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} +7 *7 C u0 p0 c0 {6,S} {8,D} {14,S} +8 *5 C u0 p0 c0 {7,D} {9,S} {15,S} +9 *2 C u0 p0 c0 {8,S} {16,S} {17,S} {18,S} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 *3 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} -C9H11-4 +CC[CH]C multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -2 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} -3 C u0 p0 c0 {4,S} {5,B} {6,B} -4 *1 C u1 p0 c0 {1,S} {3,S} {15,S} -5 C u0 p0 c0 {3,B} {7,B} {16,S} -6 C u0 p0 c0 {3,B} {9,B} {20,S} -7 C u0 p0 c0 {5,B} {8,B} {17,S} -8 C u0 p0 c0 {7,B} {9,B} {18,S} -9 C u0 p0 c0 {6,B} {8,B} {19,S} -10 *3 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 *1 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 *3 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +CCCC[CH]CCC +multiplicity 2 +1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +3 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} +4 C u0 p0 c0 {3,S} {5,S} {17,S} {18,S} +5 *2 C u1 p0 c0 {4,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 *5 C u0 p0 c0 {5,S} {8,S} {19,S} {20,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {21,S} {22,S} +9 *1 C u0 p0 c0 {8,S} {23,S} {24,S} {25,S} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} 13 H u0 p0 c0 {2,S} 14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 *3 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} -C9H11-5 +C:CCC:C[CH2] multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} -3 C u0 p0 c0 {1,S} {4,B} {5,B} -4 C u0 p0 c0 {3,B} {6,B} {14,S} -5 C u0 p0 c0 {3,B} {8,B} {18,S} -6 C u0 p0 c0 {4,B} {7,B} {15,S} -7 C u0 p0 c0 {6,B} {8,B} {16,S} -8 C u0 p0 c0 {5,B} {7,B} {17,S} -9 *1 C u1 p0 c0 {1,S} {19,S} {20,S} -10 *3 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,D} {9,S} {10,S} +2 C u0 p0 c0 {1,D} {3,S} {11,S} +3 *2 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +4 *5 C u0 p0 c0 {3,S} {5,D} {14,S} +5 *4 C u0 p0 c0 {4,D} {6,S} {15,S} +6 *1 C u1 p0 c0 {5,S} {7,S} {8,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} +12 *3 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {5,S} -C9H11-6 +C6H7-5 multiplicity 2 -1 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} -2 *2 C u0 p0 c0 {3,S} {10,S} {14,S} {15,S} -3 *1 C u1 p0 c0 {1,S} {2,S} {4,S} -4 C u0 p0 c0 {3,S} {5,B} {6,B} -5 C u0 p0 c0 {4,B} {7,B} {16,S} -6 C u0 p0 c0 {4,B} {9,B} {20,S} -7 C u0 p0 c0 {5,B} {8,B} {17,S} -8 C u0 p0 c0 {7,B} {9,B} {18,S} -9 C u0 p0 c0 {6,B} {8,B} {19,S} -10 *3 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,S} {5,D} +4 C u0 p0 c0 {3,S} {6,D} {11,S} +5 C u0 p0 c0 {3,D} {12,S} {13,S} +6 *1 C u1 p0 c0 {2,S} {4,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 *3 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +C7H7-13 +multiplicity 2 +1 *1 C u1 p0 c0 {2,D} {3,S} +2 C u0 p0 c0 {1,D} {4,S} {9,S} +3 *4 C u0 p0 c0 {1,S} {5,D} {8,S} +4 C u0 p0 c0 {2,S} {6,D} {10,S} +5 *2 C u0 p0 c0 {3,D} {7,S} {11,S} +6 C u0 p0 c0 {4,D} {7,S} {12,S} +7 C u0 p0 c0 {5,S} {6,S} {13,S} {14,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 *3 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} + +C10H7-4 +multiplicity 2 +1 C u0 p0 c0 {3,B} {4,B} {5,S} +2 *5 C u0 p0 c0 {3,S} {6,S} {9,D} +3 *4 C u0 p0 c0 {1,B} {2,S} {10,B} +4 C u0 p0 c0 {1,B} {7,B} {14,S} +5 C u0 p0 c0 {1,S} {6,D} {12,S} +6 C u0 p0 c0 {2,S} {5,D} {13,S} +7 C u0 p0 c0 {4,B} {8,B} {11,S} +8 C u0 p0 c0 {7,B} {10,B} {15,S} +9 *2 C u0 p0 c0 {2,D} {16,S} {17,S} +10 *1 C u1 p0 c0 {3,B} {8,B} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {8,S} +16 *3 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {9,S} + +C10H11-18 +multiplicity 2 +1 *2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +2 C u0 p0 c0 {4,D} {5,S} {6,S} +3 *5 C u0 p0 c0 {1,S} {7,D} {14,S} +4 C u0 p0 c0 {2,D} {8,S} {16,S} +5 C u0 p0 c0 {2,S} {9,D} {18,S} +6 C u0 p0 c0 {2,S} {10,D} {19,S} +7 *4 C u0 p0 c0 {3,D} {8,S} {17,S} +8 *1 C u1 p0 c0 {4,S} {7,S} {15,S} +9 C u0 p0 c0 {5,D} {10,S} {20,S} +10 C u0 p0 c0 {6,D} {9,S} {21,S} +11 *3 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {1,S} 13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {4,S} 17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C:C(C)C:C[CH2] +multiplicity 2 +1 C u0 p0 c0 {2,D} {9,S} {10,S} +2 *4 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +4 *6 C u0 p0 c0 {2,S} {5,D} {14,S} +5 *5 C u0 p0 c0 {4,D} {6,S} {15,S} +6 *2 C u1 p0 c0 {5,S} {7,S} {8,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 *3 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} + +C9H9-23 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *4 C u0 p0 c0 {1,S} {4,B} {9,B} +3 *5 C u0 p0 c0 {1,S} {8,D} {12,S} +4 C u0 p0 c0 {2,B} {5,B} {15,S} +5 C u0 p0 c0 {4,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {6,B} {9,B} {16,S} +8 *2 C u0 p0 c0 {3,D} {17,S} {18,S} +9 *1 C u1 p0 c0 {2,B} {7,B} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 *3 H u0 p0 c0 {8,S} 18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {6,S} -C9H11-7 +C:C[CH]C:CC multiplicity 2 -1 *4 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} -2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} -3 *5 C u0 p0 c0 {1,S} {5,B} {6,B} -4 *1 C u1 p0 c0 {1,S} {2,S} {15,S} -5 *2 C u0 p0 c0 {3,B} {7,B} {16,S} -6 C u0 p0 c0 {3,B} {9,B} {20,S} -7 C u0 p0 c0 {5,B} {8,B} {17,S} -8 C u0 p0 c0 {7,B} {9,B} {18,S} -9 C u0 p0 c0 {6,B} {8,B} {19,S} +1 C u0 p0 c0 {2,D} {8,S} {9,S} +2 C u0 p0 c0 {1,D} {3,S} {10,S} +3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 *5 C u0 p0 c0 {3,S} {6,D} {11,S} +6 *4 C u0 p0 c0 {5,D} {7,S} {12,S} +7 *1 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 *3 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} + +C9H9-22 +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {3,B} {7,B} {14,S} +6 C u0 p0 c0 {4,B} {7,B} {15,S} +7 C u0 p0 c0 {5,B} {6,B} {16,S} +8 *2 C u0 p0 c0 {1,S} {9,D} {17,S} +9 *1 C u1 p0 c0 {8,D} {18,S} 10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 *3 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} + +C10H9-31 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +5 C u0 p0 c0 {1,S} {6,B} {8,B} +6 C u0 p0 c0 {3,S} {5,B} {7,B} +7 C u0 p0 c0 {6,B} {9,B} {16,S} +8 C u0 p0 c0 {5,B} {10,B} {18,S} +9 C u0 p0 c0 {7,B} {10,B} {19,S} +10 C u0 p0 c0 {8,B} {9,B} {17,S} +11 H u0 p0 c0 {1,S} +12 *3 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {4,S} -16 *3 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {10,S} 18 H u0 p0 c0 {8,S} 19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {6,S} C9H11-8 multiplicity 2 @@ -1463,237 +1508,621 @@ multiplicity 2 19 H u0 p0 c0 {5,S} 20 H u0 p0 c0 {8,S} -C9H11-10 +C9H11-6 multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} -2 *4 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -3 *5 C u0 p0 c0 {1,S} {4,B} {5,B} -4 C u0 p0 c0 {3,B} {6,B} {17,S} -5 *2 C u0 p0 c0 {3,B} {8,B} {14,S} -6 C u0 p0 c0 {4,B} {7,B} {16,S} -7 C u0 p0 c0 {6,B} {8,B} {15,S} -8 C u0 p0 c0 {5,B} {7,B} {18,S} -9 *1 C u1 p0 c0 {2,S} {19,S} {20,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +2 *2 C u0 p0 c0 {3,S} {10,S} {14,S} {15,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,B} {6,B} +5 C u0 p0 c0 {4,B} {7,B} {16,S} +6 C u0 p0 c0 {4,B} {9,B} {20,S} +7 C u0 p0 c0 {5,B} {8,B} {17,S} +8 C u0 p0 c0 {7,B} {9,B} {18,S} +9 C u0 p0 c0 {6,B} {8,B} {19,S} +10 *3 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {1,S} 13 H u0 p0 c0 {1,S} -14 *3 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} 18 H u0 p0 c0 {8,S} 19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {6,S} -C6H9 +C9H11-7 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} -4 C u0 p0 c0 {3,S} {5,D} {13,S} -5 C u0 p0 c0 {2,S} {4,D} {12,S} -6 *1 C u1 p0 c0 {1,S} {14,S} {15,S} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} - -C6H9-2 -multiplicity 2 -1 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} -2 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} -3 *2 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} -4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} -5 C u0 p0 c0 {2,S} {6,D} {15,S} -6 C u0 p0 c0 {1,S} {5,D} {14,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 *3 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {5,S} - -C6H9-3 -multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 *2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} -4 C u0 p0 c0 {3,S} {5,D} {13,S} -5 C u0 p0 c0 {2,S} {4,D} {12,S} -6 *1 C u1 p0 c0 {1,S} {14,S} {15,S} -7 H u0 p0 c0 {1,S} -8 *3 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} - -C6H9-4 -multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} -2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} -3 *2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -4 *1 C u1 p0 c0 {1,S} {6,S} {13,S} -5 C u0 p0 c0 {2,S} {6,D} {14,S} -6 C u0 p0 c0 {4,S} {5,D} {15,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 *3 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} +1 *4 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +3 *5 C u0 p0 c0 {1,S} {5,B} {6,B} +4 *1 C u1 p0 c0 {1,S} {2,S} {15,S} +5 *2 C u0 p0 c0 {3,B} {7,B} {16,S} +6 C u0 p0 c0 {3,B} {9,B} {20,S} +7 C u0 p0 c0 {5,B} {8,B} {17,S} +8 C u0 p0 c0 {7,B} {9,B} {18,S} +9 C u0 p0 c0 {6,B} {8,B} {19,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 *3 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {6,S} -C6H9-5 +C9H11-4 multiplicity 2 -1 *2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} -2 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} -3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} -4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} -5 C u0 p0 c0 {2,S} {6,D} {15,S} -6 C u0 p0 c0 {1,S} {5,D} {14,S} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {5,S} +1 *2 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {4,S} {5,B} {6,B} +4 *1 C u1 p0 c0 {1,S} {3,S} {15,S} +5 C u0 p0 c0 {3,B} {7,B} {16,S} +6 C u0 p0 c0 {3,B} {9,B} {20,S} +7 C u0 p0 c0 {5,B} {8,B} {17,S} +8 C u0 p0 c0 {7,B} {9,B} {18,S} +9 C u0 p0 c0 {6,B} {8,B} {19,S} +10 *3 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {6,S} -C6H9-6 +C9H11-5 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} -2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -4 *1 C u1 p0 c0 {1,S} {6,S} {13,S} -5 C u0 p0 c0 {2,S} {6,D} {14,S} -6 C u0 p0 c0 {4,S} {5,D} {15,S} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {14,S} +5 C u0 p0 c0 {3,B} {8,B} {18,S} +6 C u0 p0 c0 {4,B} {7,B} {15,S} +7 C u0 p0 c0 {6,B} {8,B} {16,S} +8 C u0 p0 c0 {5,B} {7,B} {17,S} +9 *1 C u1 p0 c0 {1,S} {19,S} {20,S} +10 *3 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} -C10H9 +C9H11-2 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {8,S} {11,S} {12,S} -2 *5 C u0 p0 c0 {1,S} {3,B} {4,B} -3 *2 C u0 p0 c0 {2,B} {5,B} {13,S} -4 C u0 p0 c0 {2,B} {7,B} {17,S} -5 C u0 p0 c0 {3,B} {6,B} {14,S} -6 C u0 p0 c0 {5,B} {7,B} {15,S} -7 C u0 p0 c0 {4,B} {6,B} {16,S} -8 *1 C u1 p0 c0 {1,S} {9,S} {18,S} -9 C u0 p0 c0 {8,S} {10,T} -10 C u0 p0 c0 {9,T} {19,S} +1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *2 C u0 p0 c0 {1,S} {9,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {14,S} +5 C u0 p0 c0 {3,B} {8,B} {18,S} +6 C u0 p0 c0 {4,B} {7,B} {15,S} +7 C u0 p0 c0 {6,B} {8,B} {16,S} +8 C u0 p0 c0 {5,B} {7,B} {17,S} +9 *1 C u1 p0 c0 {2,S} {19,S} {20,S} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 *3 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} +12 *3 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} -C10H9-2 +C9H11-3 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} -2 *2 C u0 p0 c0 {1,S} {9,S} {13,S} {14,S} -3 *4 C u0 p0 c0 {1,S} {4,B} {8,B} -4 C u0 p0 c0 {3,B} {5,B} {17,S} -5 C u0 p0 c0 {4,B} {6,B} {16,S} -6 C u0 p0 c0 {5,B} {7,B} {15,S} -7 C u0 p0 c0 {6,B} {8,B} {18,S} -8 *1 C u1 p0 c0 {3,B} {7,B} -9 C u0 p0 c0 {2,S} {10,T} -10 C u0 p0 c0 {9,T} {19,S} +1 *2 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {5,B} {6,B} +4 *1 C u1 p0 c0 {1,S} {2,S} {15,S} +5 C u0 p0 c0 {3,B} {7,B} {16,S} +6 C u0 p0 c0 {3,B} {9,B} {20,S} +7 C u0 p0 c0 {5,B} {8,B} {17,S} +8 C u0 p0 c0 {7,B} {9,B} {18,S} +9 C u0 p0 c0 {6,B} {8,B} {19,S} +10 *3 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 *3 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} 14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {6,S} -C10H9-3 +C9H9-9 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {8,S} {11,S} {12,S} -2 C u0 p0 c0 {1,S} {3,B} {4,B} +1 *2 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {3,B} {4,B} {9,S} 3 C u0 p0 c0 {2,B} {5,B} {13,S} -4 C u0 p0 c0 {2,B} {7,B} {17,S} +4 C u0 p0 c0 {2,B} {7,B} {16,S} 5 C u0 p0 c0 {3,B} {6,B} {14,S} 6 C u0 p0 c0 {5,B} {7,B} {15,S} -7 C u0 p0 c0 {4,B} {6,B} {16,S} -8 *1 C u1 p0 c0 {1,S} {9,S} {18,S} -9 C u0 p0 c0 {8,S} {10,T} -10 C u0 p0 c0 {9,T} {19,S} -11 *3 H u0 p0 c0 {1,S} +7 C u0 p0 c0 {4,B} {6,B} {17,S} +8 *4 C u0 p0 c0 {1,S} {9,D} {18,S} +9 *1 C u1 p0 c0 {2,S} {8,D} +10 *3 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {1,S} 13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} 18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {10,S} -C10H9-4 +C:C[CH]CC:CC multiplicity 2 -1 *2 C u0 p0 c0 {3,S} {9,S} {11,S} {12,S} -2 C u0 p0 c0 {3,S} {4,B} {5,B} -3 *1 C u1 p0 c0 {1,S} {2,S} {13,S} -4 C u0 p0 c0 {2,B} {6,B} {14,S} -5 C u0 p0 c0 {2,B} {8,B} {18,S} -6 C u0 p0 c0 {4,B} {7,B} {15,S} -7 C u0 p0 c0 {6,B} {8,B} {16,S} -8 C u0 p0 c0 {5,B} {7,B} {17,S} -9 C u0 p0 c0 {1,S} {10,T} -10 C u0 p0 c0 {9,T} {19,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,D} {9,S} {10,S} +2 C u0 p0 c0 {1,D} {3,S} {11,S} +3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 *5 C u0 p0 c0 {3,S} {6,S} {12,S} {13,S} +6 *6 C u0 p0 c0 {5,S} {7,D} {14,S} +7 *4 C u0 p0 c0 {6,D} {8,S} {15,S} +8 *1 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 *3 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} + +C:C(C)[CH2] +multiplicity 2 +1 C u0 p0 c0 {2,D} {7,S} {8,S} +2 *4 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *2 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 *1 C u1 p0 c0 {2,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 *3 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +CC:C[CH2] +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *5 C u0 p0 c0 {1,S} {3,D} {10,S} +3 *4 C u0 p0 c0 {2,D} {4,S} {11,S} +4 *1 C u1 p0 c0 {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} + +CCCCC[CH2]-1 +multiplicity 2 +1 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {16,S} {17,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {18,S} {19,S} +6 *1 C u1 p0 c0 {5,S} {7,S} {8,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 *3 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} + +C10H9-26 +multiplicity 2 +1 *2 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} +2 C u0 p0 c0 {3,S} {5,D} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {6,S} +4 C u0 p0 c0 {1,S} {3,D} {13,S} +5 C u0 p0 c0 {1,S} {2,D} {12,S} +6 C u0 p0 c0 {3,S} {8,D} {14,S} +7 C u0 p0 c0 {2,S} {9,D} {17,S} +8 C u0 p0 c0 {6,D} {9,S} {15,S} +9 C u0 p0 c0 {7,D} {8,S} {16,S} +10 *1 C u1 p0 c0 {1,S} {18,S} {19,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} + +C:C([CH2])CC:C +multiplicity 2 +1 C u0 p0 c0 {2,D} {9,S} {10,S} +2 *4 C u0 p0 c0 {1,D} {3,S} {6,S} +3 *1 C u1 p0 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *2 C u0 p0 c0 {2,S} {7,S} {11,S} {12,S} +7 C u0 p0 c0 {6,S} {8,D} {13,S} +8 C u0 p0 c0 {7,D} {14,S} {15,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 *3 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} + +CC[CH2] +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 *1 C u1 p0 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} + +C:C(C)C[CH]C:C +multiplicity 2 +1 C u0 p0 c0 {2,D} {9,S} {10,S} +2 *4 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +5 *2 C u1 p0 c0 {4,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 C u0 p0 c0 {5,S} {8,D} {16,S} +8 C u0 p0 c0 {7,D} {17,S} {18,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 *3 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {7,S} 17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {8,S} + +C10H9-27 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {6,D} +3 C u0 p0 c0 {4,B} {6,S} {8,B} +4 C u0 p0 c0 {3,B} {5,S} {7,B} +5 *1 C u1 p0 c0 {2,S} {4,S} {19,S} +6 C u0 p0 c0 {2,D} {3,S} {14,S} +7 C u0 p0 c0 {4,B} {9,B} {15,S} +8 C u0 p0 c0 {3,B} {10,B} {18,S} +9 C u0 p0 c0 {7,B} {10,B} {16,S} +10 C u0 p0 c0 {8,B} {9,B} {17,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {5,S} + +C6H7-3 +multiplicity 2 +1 *2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {5,S} {12,S} +5 C u0 p0 c0 {4,S} {6,D} {13,S} +6 *1 C u1 p0 c0 {1,S} {5,D} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} + +C5H5-2 +multiplicity 2 +1 *1 C u1 p0 c0 {2,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {8,S} +3 C u0 p0 c0 {2,D} {4,S} {9,S} +4 C u0 p0 c0 {3,S} {5,D} {10,S} +5 *2 C u0 p0 c0 {1,S} {4,D} {6,S} +6 *3 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} + +C6H7-9 +multiplicity 2 +1 *2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {5,S} {6,D} +3 *1 C u1 p0 c0 {1,S} {2,S} {9,S} +4 C u0 p0 c0 {1,S} {5,D} {10,S} +5 C u0 p0 c0 {2,S} {4,D} {11,S} +6 C u0 p0 c0 {2,D} {12,S} {13,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} + +C6H7-8 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 C u0 p0 c0 {2,D} {5,S} {10,S} +5 C u0 p0 c0 {3,D} {4,S} {11,S} +6 *1 C u1 p0 c0 {1,S} {12,S} {13,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} + +C6H7-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {12,S} +4 C u0 p0 c0 {2,S} {6,D} {13,S} +5 *1 C u1 p0 c0 {3,S} {6,S} {11,S} +6 *2 C u0 p0 c0 {4,D} {5,S} {10,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 *3 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} + +C4H7O2 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *5 C u0 p0 c0 {1,S} {3,D} {4,S} +3 O u0 p2 c0 {2,D} +4 *6 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {12,S} {13,S} +6 *1 O u1 p2 c0 {5,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +C10H11-11 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *2 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {10,D} {17,S} +5 *1 C u1 p0 c0 {2,S} {8,S} {15,S} +6 C u0 p0 c0 {2,S} {9,D} {16,S} +7 C u0 p0 c0 {3,S} {8,D} {18,S} +8 C u0 p0 c0 {5,S} {7,D} {19,S} +9 C u0 p0 c0 {6,D} {10,S} {21,S} +10 C u0 p0 c0 {4,D} {9,S} {20,S} +11 H u0 p0 c0 {1,S} +12 *3 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {9,S} + +C10H11-10 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 *1 C u1 p0 c0 {1,S} {8,S} {15,S} +5 C u0 p0 c0 {2,S} {8,D} {16,S} +6 C u0 p0 c0 {2,S} {9,D} {17,S} +7 C u0 p0 c0 {3,S} {10,D} {18,S} +8 C u0 p0 c0 {4,S} {5,D} {19,S} +9 C u0 p0 c0 {6,D} {10,S} {20,S} +10 C u0 p0 c0 {7,D} {9,S} {21,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-13 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *2 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 *1 C u1 p0 c0 {1,S} {8,S} {15,S} +5 C u0 p0 c0 {2,S} {9,D} {16,S} +6 C u0 p0 c0 {2,S} {10,D} {17,S} +7 C u0 p0 c0 {3,S} {8,D} {18,S} +8 C u0 p0 c0 {4,S} {7,D} {19,S} +9 C u0 p0 c0 {5,D} {10,S} {20,S} +10 C u0 p0 c0 {6,D} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 *3 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-12 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +3 *2 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} +4 *1 C u1 p0 c0 {1,S} {3,S} {8,S} +5 C u0 p0 c0 {1,S} {9,D} {16,S} +6 C u0 p0 c0 {2,S} {7,D} {17,S} +7 C u0 p0 c0 {3,S} {6,D} {18,S} +8 C u0 p0 c0 {4,S} {10,D} {19,S} +9 C u0 p0 c0 {5,D} {10,S} {20,S} +10 C u0 p0 c0 {8,D} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 *3 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-15 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +3 *2 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} +4 *5 C u0 p0 c0 {1,S} {3,S} {8,D} +5 *1 C u1 p0 c0 {1,S} {9,S} {16,S} +6 C u0 p0 c0 {2,S} {9,D} {17,S} +7 C u0 p0 c0 {3,S} {10,D} {18,S} +8 C u0 p0 c0 {4,D} {10,S} {19,S} +9 C u0 p0 c0 {5,S} {6,D} {20,S} +10 C u0 p0 c0 {7,D} {8,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 *3 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-14 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +3 *2 C u0 p0 c0 {1,S} {6,S} {12,S} {15,S} +4 *1 C u1 p0 c0 {1,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {6,D} {16,S} +6 C u0 p0 c0 {3,S} {5,D} {17,S} +7 C u0 p0 c0 {4,S} {9,D} {18,S} +8 C u0 p0 c0 {4,S} {10,D} {19,S} +9 C u0 p0 c0 {7,D} {10,S} {20,S} +10 C u0 p0 c0 {8,D} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 *3 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} -C10H9-5 +C6H7-7 multiplicity 2 -1 *5 C u0 p0 c0 {2,B} {3,B} {7,S} +1 *2 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {5,D} {10,S} +4 C u0 p0 c0 {2,S} {6,D} {11,S} +5 C u0 p0 c0 {3,D} {6,S} {12,S} +6 C u0 p0 c0 {4,D} {5,S} {13,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} + +C10H11-16 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 *2 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +4 *4 C u0 p0 c0 {1,S} {7,S} {8,D} +5 C u0 p0 c0 {2,S} {6,D} {16,S} +6 C u0 p0 c0 {3,S} {5,D} {17,S} +7 *1 C u1 p0 c0 {4,S} {9,S} {18,S} +8 C u0 p0 c0 {4,D} {10,S} {20,S} +9 C u0 p0 c0 {7,S} {10,D} {19,S} +10 C u0 p0 c0 {8,S} {9,D} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 *3 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {10,S} + +C10H9-11 +multiplicity 2 +1 *4 C u0 p0 c0 {2,B} {3,B} {10,S} 2 *2 C u0 p0 c0 {1,B} {4,B} {11,S} 3 C u0 p0 c0 {1,B} {6,B} {15,S} 4 C u0 p0 c0 {2,B} {5,B} {12,S} 5 C u0 p0 c0 {4,B} {6,B} {13,S} 6 C u0 p0 c0 {3,B} {5,B} {14,S} -7 *4 C u0 p0 c0 {1,S} {10,D} {16,S} -8 C u0 p0 c0 {9,D} {10,S} {17,S} -9 C u0 p0 c0 {8,D} {18,S} {19,S} -10 *1 C u1 p0 c0 {7,D} {8,S} +7 C u0 p0 c0 {8,S} {9,D} {16,S} +8 C u0 p0 c0 {7,S} {10,D} {17,S} +9 C u0 p0 c0 {7,D} {18,S} {19,S} +10 *1 C u1 p0 c0 {1,S} {8,D} 11 *3 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} @@ -1704,181 +2133,464 @@ multiplicity 2 18 H u0 p0 c0 {9,S} 19 H u0 p0 c0 {9,S} -C10H9-6 +C10H9-10 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,B} {5,B} +3 C u0 p0 c0 {2,B} {6,B} {7,S} +4 *1 C u1 p0 c0 {1,S} {8,S} {13,S} +5 C u0 p0 c0 {2,B} {9,B} {16,S} +6 C u0 p0 c0 {3,B} {10,B} {15,S} +7 C u0 p0 c0 {3,S} {8,D} {19,S} +8 *2 C u0 p0 c0 {4,S} {7,D} {14,S} +9 C u0 p0 c0 {5,B} {10,B} {17,S} +10 C u0 p0 c0 {6,B} {9,B} {18,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 *3 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {7,S} + +C10H9-13 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {10,S} +2 C u0 p0 c0 {1,B} {4,B} {11,S} +3 C u0 p0 c0 {1,B} {6,B} {15,S} +4 C u0 p0 c0 {2,B} {5,B} {12,S} +5 C u0 p0 c0 {4,B} {6,B} {13,S} +6 C u0 p0 c0 {3,B} {5,B} {14,S} +7 *5 C u0 p0 c0 {8,S} {9,D} {16,S} +8 *4 C u0 p0 c0 {7,S} {10,D} {17,S} +9 *2 C u0 p0 c0 {7,D} {18,S} {19,S} +10 *1 C u1 p0 c0 {1,S} {8,D} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 *3 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} + +C10H9-12 multiplicity 2 1 *4 C u0 p0 c0 {2,B} {3,S} {10,B} 2 C u0 p0 c0 {1,B} {4,B} {14,S} -3 *5 C u0 p0 c0 {1,S} {5,D} {15,S} +3 *2 C u0 p0 c0 {1,S} {5,D} {11,S} 4 C u0 p0 c0 {2,B} {6,B} {13,S} -5 *2 C u0 p0 c0 {3,D} {7,S} {11,S} +5 C u0 p0 c0 {3,D} {7,S} {16,S} 6 C u0 p0 c0 {4,B} {8,B} {12,S} -7 C u0 p0 c0 {5,S} {9,D} {16,S} +7 C u0 p0 c0 {5,S} {9,D} {15,S} 8 C u0 p0 c0 {6,B} {10,B} {17,S} 9 C u0 p0 c0 {7,D} {18,S} {19,S} 10 *1 C u1 p0 c0 {1,B} {8,B} -11 *3 H u0 p0 c0 {5,S} +11 *3 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {6,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} + +C10H9-15 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {5,B} {11,S} +3 C u0 p0 c0 {1,B} {7,B} {15,S} +4 C u0 p0 c0 {1,S} {8,D} {16,S} +5 C u0 p0 c0 {2,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {3,B} {6,B} {14,S} +8 C u0 p0 c0 {4,D} {9,S} {17,S} +9 *2 C u0 p0 c0 {8,S} {10,D} {18,S} +10 *1 C u1 p0 c0 {9,D} {19,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {8,S} +18 *3 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} + +C10H11-17 +multiplicity 2 +1 *2 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,D} {13,S} +4 *5 C u0 p0 c0 {1,S} {9,D} {14,S} +5 C u0 p0 c0 {2,S} {7,D} {15,S} +6 C u0 p0 c0 {2,S} {8,D} {16,S} +7 C u0 p0 c0 {5,D} {8,S} {17,S} +8 C u0 p0 c0 {6,D} {7,S} {18,S} +9 *4 C u0 p0 c0 {4,D} {10,S} {19,S} +10 *1 C u1 p0 c0 {9,S} {20,S} {21,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} + +C10H9-17 +multiplicity 2 +1 *4 C u0 p0 c0 {2,B} {3,S} {10,B} +2 C u0 p0 c0 {1,B} {4,B} {13,S} +3 *6 C u0 p0 c0 {1,S} {5,D} {14,S} +4 C u0 p0 c0 {2,B} {6,B} {12,S} +5 *5 C u0 p0 c0 {3,D} {7,S} {15,S} +6 C u0 p0 c0 {4,B} {8,B} {11,S} +7 *2 C u0 p0 c0 {5,S} {9,D} {16,S} +8 C u0 p0 c0 {6,B} {10,B} {17,S} +9 C u0 p0 c0 {7,D} {18,S} {19,S} +10 *1 C u1 p0 c0 {1,B} {8,B} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 *3 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} + +C10H9-16 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {5,B} {11,S} +3 C u0 p0 c0 {1,B} {7,B} {15,S} +4 C u0 p0 c0 {1,S} {8,D} {16,S} +5 C u0 p0 c0 {2,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {3,B} {6,B} {14,S} +8 C u0 p0 c0 {4,D} {10,S} {17,S} +9 *2 C u0 p0 c0 {10,D} {18,S} {19,S} +10 *1 C u1 p0 c0 {8,S} {9,D} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} 15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {8,S} +18 *3 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} + +C10H9-19 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {5,S} +3 C u0 p0 c0 {2,S} {4,B} {7,B} +4 C u0 p0 c0 {3,B} {6,S} {8,B} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {4,S} {5,D} {15,S} +7 C u0 p0 c0 {3,B} {9,B} {16,S} +8 C u0 p0 c0 {4,B} {10,B} {19,S} +9 C u0 p0 c0 {7,B} {10,B} {17,S} +10 C u0 p0 c0 {8,B} {9,B} {18,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {8,S} + +C10H9-18 +multiplicity 2 +1 *5 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {5,B} {13,S} +3 *2 C u0 p0 c0 {1,B} {7,B} {15,S} +4 *6 C u0 p0 c0 {1,S} {8,D} {14,S} +5 C u0 p0 c0 {2,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {11,S} +7 C u0 p0 c0 {3,B} {6,B} {16,S} +8 *4 C u0 p0 c0 {4,D} {10,S} {17,S} +9 C u0 p0 c0 {10,D} {18,S} {19,S} +10 *1 C u1 p0 c0 {8,S} {9,D} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 *3 H u0 p0 c0 {3,S} 16 H u0 p0 c0 {7,S} 17 H u0 p0 c0 {8,S} 18 H u0 p0 c0 {9,S} 19 H u0 p0 c0 {9,S} -C10H9-7 +C6H7-6 multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {7,S} -2 C u0 p0 c0 {1,B} {4,B} {11,S} -3 C u0 p0 c0 {1,B} {6,B} {15,S} -4 C u0 p0 c0 {2,B} {5,B} {12,S} -5 C u0 p0 c0 {4,B} {6,B} {13,S} -6 C u0 p0 c0 {3,B} {5,B} {14,S} -7 C u0 p0 c0 {1,S} {10,D} {16,S} -8 *2 C u0 p0 c0 {9,D} {10,S} {17,S} -9 C u0 p0 c0 {8,D} {18,S} {19,S} -10 *1 C u1 p0 c0 {7,D} {8,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {6,D} +3 *1 C u1 p0 c0 {1,S} {5,S} {9,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 *2 C u0 p0 c0 {3,S} {4,D} {10,S} +6 C u0 p0 c0 {2,D} {12,S} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 *3 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} + +C[CH]CCCCCC +multiplicity 2 +1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +5 *8 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} +6 *7 C u0 p0 c0 {5,S} {7,S} {17,S} {18,S} +7 *6 C u0 p0 c0 {6,S} {8,S} {19,S} {20,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {21,S} {22,S} +9 *1 C u0 p0 c0 {8,S} {23,S} {24,S} {25,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 *3 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} + +S1C4 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *6 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 *2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 *4 C u0 p0 c0 {2,S} {12,D} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *3 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 O u0 p2 c0 {4,D} +13 *1 O u1 p2 c0 {4,S} + +C6H9 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +4 C u0 p0 c0 {3,S} {5,D} {13,S} +5 C u0 p0 c0 {2,S} {4,D} {12,S} +6 *1 C u1 p0 c0 {1,S} {14,S} {15,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {7,S} -17 *3 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {6,S} -C10H9-8 +C7H7 multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {4,S} -2 C u0 p0 c0 {1,B} {5,B} {11,S} -3 C u0 p0 c0 {1,B} {7,B} {15,S} -4 C u0 p0 c0 {1,S} {8,D} {16,S} -5 C u0 p0 c0 {2,B} {6,B} {12,S} -6 C u0 p0 c0 {5,B} {7,B} {13,S} -7 C u0 p0 c0 {3,B} {6,B} {14,S} -8 *2 C u0 p0 c0 {4,D} {10,S} {17,S} -9 C u0 p0 c0 {10,D} {18,S} {19,S} -10 *1 C u1 p0 c0 {8,S} {9,D} -11 H u0 p0 c0 {2,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {9,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {10,S} +4 C u0 p0 c0 {1,S} {6,D} {11,S} +5 C u0 p0 c0 {2,S} {7,D} {12,S} +6 C u0 p0 c0 {4,D} {7,S} {13,S} +7 C u0 p0 c0 {5,D} {6,S} {14,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} -17 *3 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {9,S} -C10H9-9 +C4H7O2b multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} -2 *2 C u0 p0 c0 {1,S} {10,S} {13,S} {14,S} -3 C u0 p0 c0 {1,S} {4,B} {5,B} +1 *6 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 *5 C u0 p0 c0 {1,S} {4,S} {10,D} +4 *2 C u1 p0 c0 {3,S} {11,S} {12,S} +5 *1 O u0 p2 c0 {2,S} {13,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 O u0 p2 c0 {3,D} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 *3 H u0 p0 c0 {5,S} + +C8H7-2 +multiplicity 2 +1 *4 C u0 p0 c0 {2,B} {5,S} {8,B} +2 C u0 p0 c0 {1,B} {3,B} {10,S} +3 C u0 p0 c0 {2,B} {4,B} {11,S} 4 C u0 p0 c0 {3,B} {6,B} {9,S} -5 C u0 p0 c0 {3,B} {7,B} {16,S} -6 C u0 p0 c0 {4,B} {8,B} {15,S} -7 C u0 p0 c0 {5,B} {8,B} {17,S} -8 C u0 p0 c0 {6,B} {7,B} {18,S} -9 C u0 p0 c0 {4,S} {10,D} {19,S} -10 *1 C u1 p0 c0 {2,S} {9,D} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 *3 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} +5 *5 C u0 p0 c0 {1,S} {7,D} {12,S} +6 C u0 p0 c0 {4,B} {8,B} {13,S} +7 *2 C u0 p0 c0 {5,D} {14,S} {15,S} +8 *1 C u1 p0 c0 {1,B} {6,B} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 *3 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} -C10H9-10 +C7H9 multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -2 C u0 p0 c0 {1,S} {3,B} {5,B} -3 C u0 p0 c0 {2,B} {6,B} {7,S} -4 *1 C u1 p0 c0 {1,S} {8,S} {13,S} -5 C u0 p0 c0 {2,B} {9,B} {16,S} -6 C u0 p0 c0 {3,B} {10,B} {15,S} -7 C u0 p0 c0 {3,S} {8,D} {19,S} -8 *2 C u0 p0 c0 {4,S} {7,D} {14,S} -9 C u0 p0 c0 {5,B} {10,B} {17,S} -10 C u0 p0 c0 {6,B} {9,B} {18,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} +2 *2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {12,S} +4 C u0 p0 c0 {1,S} {6,D} {13,S} +5 C u0 p0 c0 {1,S} {7,D} {14,S} +6 C u0 p0 c0 {4,D} {7,S} {15,S} +7 C u0 p0 c0 {5,D} {6,S} {16,S} +8 H u0 p0 c0 {1,S} +9 *3 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} -14 *3 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {10,S} -19 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C6H7 +multiplicity 2 +1 *2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 C u0 p0 c0 {1,S} {3,D} {12,S} +5 C u0 p0 c0 {3,S} {6,D} {13,S} +6 *1 C u1 p0 c0 {1,S} {5,D} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} + +C:C(C)C[CH2] +multiplicity 2 +1 C u0 p0 c0 {2,D} {8,S} {9,S} +2 *5 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *2 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +4 *4 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +5 *1 C u1 p0 c0 {4,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 *3 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +C:C(C)CC[CH]C:C +multiplicity 2 +1 C u0 p0 c0 {2,D} {10,S} {11,S} +2 *4 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +4 *6 C u0 p0 c0 {2,S} {5,S} {15,S} {16,S} +5 *5 C u0 p0 c0 {4,S} {6,S} {17,S} {18,S} +6 *2 C u1 p0 c0 {5,S} {7,S} {8,S} +7 H u0 p0 c0 {6,S} +8 C u0 p0 c0 {6,S} {9,D} {19,S} +9 C u0 p0 c0 {8,D} {20,S} {21,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 *3 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {9,S} -C10H9-11 +[CH2]CCCCCC multiplicity 2 -1 *4 C u0 p0 c0 {2,B} {3,B} {10,S} -2 *2 C u0 p0 c0 {1,B} {4,B} {11,S} -3 C u0 p0 c0 {1,B} {6,B} {15,S} -4 C u0 p0 c0 {2,B} {5,B} {12,S} -5 C u0 p0 c0 {4,B} {6,B} {13,S} -6 C u0 p0 c0 {3,B} {5,B} {14,S} -7 C u0 p0 c0 {8,S} {9,D} {16,S} -8 C u0 p0 c0 {7,S} {10,D} {17,S} -9 C u0 p0 c0 {7,D} {18,S} {19,S} -10 *1 C u1 p0 c0 {1,S} {8,D} -11 *3 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} +1 *2 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *5 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +5 *8 C u0 p0 c0 {4,S} {6,S} {12,S} {13,S} +6 *7 C u0 p0 c0 {5,S} {7,S} {14,S} {15,S} +7 *6 C u0 p0 c0 {6,S} {8,S} {16,S} {17,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {18,S} {19,S} +9 *1 C u0 p0 c0 {8,S} {20,S} {21,S} {22,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 *3 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} -C10H9-12 +C4H5-7 multiplicity 2 -1 *4 C u0 p0 c0 {2,B} {3,S} {10,B} -2 C u0 p0 c0 {1,B} {4,B} {14,S} -3 *2 C u0 p0 c0 {1,S} {5,D} {11,S} -4 C u0 p0 c0 {2,B} {6,B} {13,S} -5 C u0 p0 c0 {3,D} {7,S} {16,S} -6 C u0 p0 c0 {4,B} {8,B} {12,S} -7 C u0 p0 c0 {5,S} {9,D} {15,S} -8 C u0 p0 c0 {6,B} {10,B} {17,S} -9 C u0 p0 c0 {7,D} {18,S} {19,S} -10 *1 C u1 p0 c0 {1,B} {8,B} -11 *3 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {9,S} +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 *2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 *1 C u1 p0 c0 {2,D} {9,S} +5 H u0 p0 c0 {1,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} -C10H9-13 +C7H7-8 multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {10,S} -2 C u0 p0 c0 {1,B} {4,B} {11,S} -3 C u0 p0 c0 {1,B} {6,B} {15,S} -4 C u0 p0 c0 {2,B} {5,B} {12,S} -5 C u0 p0 c0 {4,B} {6,B} {13,S} -6 C u0 p0 c0 {3,B} {5,B} {14,S} -7 *5 C u0 p0 c0 {8,S} {9,D} {16,S} -8 *4 C u0 p0 c0 {7,S} {10,D} {17,S} -9 *2 C u0 p0 c0 {7,D} {18,S} {19,S} -10 *1 C u1 p0 c0 {1,S} {8,D} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,D} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {2,D} {5,S} {11,S} +5 C u0 p0 c0 {3,D} {4,S} {12,S} +6 C u0 p0 c0 {7,D} {13,S} {14,S} +7 *1 C u1 p0 c0 {1,S} {6,D} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 *3 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {9,S} C10H9-14 multiplicity 2 @@ -1900,151 +2612,7 @@ multiplicity 2 16 H u0 p0 c0 {8,S} 17 *3 H u0 p0 c0 {4,S} 18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {10,S} - -C10H9-15 -multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {4,S} -2 C u0 p0 c0 {1,B} {5,B} {11,S} -3 C u0 p0 c0 {1,B} {7,B} {15,S} -4 C u0 p0 c0 {1,S} {8,D} {16,S} -5 C u0 p0 c0 {2,B} {6,B} {12,S} -6 C u0 p0 c0 {5,B} {7,B} {13,S} -7 C u0 p0 c0 {3,B} {6,B} {14,S} -8 C u0 p0 c0 {4,D} {9,S} {17,S} -9 *2 C u0 p0 c0 {8,S} {10,D} {18,S} -10 *1 C u1 p0 c0 {9,D} {19,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {8,S} -18 *3 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {10,S} - -C10H9-16 -multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {4,S} -2 C u0 p0 c0 {1,B} {5,B} {11,S} -3 C u0 p0 c0 {1,B} {7,B} {15,S} -4 C u0 p0 c0 {1,S} {8,D} {16,S} -5 C u0 p0 c0 {2,B} {6,B} {12,S} -6 C u0 p0 c0 {5,B} {7,B} {13,S} -7 C u0 p0 c0 {3,B} {6,B} {14,S} -8 C u0 p0 c0 {4,D} {10,S} {17,S} -9 *2 C u0 p0 c0 {10,D} {18,S} {19,S} -10 *1 C u1 p0 c0 {8,S} {9,D} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {8,S} -18 *3 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {9,S} - -C10H9-17 -multiplicity 2 -1 *4 C u0 p0 c0 {2,B} {3,S} {10,B} -2 C u0 p0 c0 {1,B} {4,B} {13,S} -3 *6 C u0 p0 c0 {1,S} {5,D} {14,S} -4 C u0 p0 c0 {2,B} {6,B} {12,S} -5 *5 C u0 p0 c0 {3,D} {7,S} {15,S} -6 C u0 p0 c0 {4,B} {8,B} {11,S} -7 *2 C u0 p0 c0 {5,S} {9,D} {16,S} -8 C u0 p0 c0 {6,B} {10,B} {17,S} -9 C u0 p0 c0 {7,D} {18,S} {19,S} -10 *1 C u1 p0 c0 {1,B} {8,B} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {5,S} -16 *3 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {9,S} - -C10H9-18 -multiplicity 2 -1 *5 C u0 p0 c0 {2,B} {3,B} {4,S} -2 C u0 p0 c0 {1,B} {5,B} {13,S} -3 *2 C u0 p0 c0 {1,B} {7,B} {15,S} -4 *6 C u0 p0 c0 {1,S} {8,D} {14,S} -5 C u0 p0 c0 {2,B} {6,B} {12,S} -6 C u0 p0 c0 {5,B} {7,B} {11,S} -7 C u0 p0 c0 {3,B} {6,B} {16,S} -8 *4 C u0 p0 c0 {4,D} {10,S} {17,S} -9 C u0 p0 c0 {10,D} {18,S} {19,S} -10 *1 C u1 p0 c0 {8,S} {9,D} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {4,S} -15 *3 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {9,S} - -C6H7-9 -multiplicity 2 -1 *2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} -2 C u0 p0 c0 {3,S} {5,S} {6,D} -3 *1 C u1 p0 c0 {1,S} {2,S} {9,S} -4 C u0 p0 c0 {1,S} {5,D} {10,S} -5 C u0 p0 c0 {2,S} {4,D} {11,S} -6 C u0 p0 c0 {2,D} {12,S} {13,S} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} - -C6H7-10 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 C u0 p0 c0 {1,S} {4,S} {6,D} -3 *1 C u1 p0 c0 {1,S} {5,S} {9,S} -4 C u0 p0 c0 {2,S} {5,D} {11,S} -5 C u0 p0 c0 {3,S} {4,D} {10,S} -6 C u0 p0 c0 {2,D} {12,S} {13,S} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} - -C10H11-19 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {6,S} {12,S} -3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} -4 C u0 p0 c0 {2,S} {7,D} {8,S} -5 C u0 p0 c0 {1,S} {10,D} {17,S} -6 *1 C u1 p0 c0 {2,S} {9,S} {16,S} -7 C u0 p0 c0 {4,D} {10,S} {19,S} -8 C u0 p0 c0 {4,S} {9,D} {18,S} -9 C u0 p0 c0 {6,S} {8,D} {21,S} -10 C u0 p0 c0 {5,D} {7,S} {20,S} -11 H u0 p0 c0 {1,S} -12 *3 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} C10H11-20 multiplicity 2 @@ -2094,6 +2662,20 @@ multiplicity 2 20 H u0 p0 c0 {10,S} 21 H u0 p0 c0 {10,S} +C:CC[CH2] +multiplicity 2 +1 C u0 p0 c0 {2,D} {7,S} {8,S} +2 C u0 p0 c0 {1,D} {3,S} {9,S} +3 *2 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +4 *1 C u1 p0 c0 {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 *3 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + C10H11-22 multiplicity 2 1 *2 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} @@ -2110,1107 +2692,687 @@ multiplicity 2 12 H u0 p0 c0 {1,S} 13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {10,S} - -C10H11-23 -multiplicity 2 -1 *2 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} -2 *9 C u0 p0 c0 {3,D} {5,S} {6,S} -3 *5 C u0 p0 c0 {1,S} {2,D} {13,S} -4 C u0 p0 c0 {1,S} {5,D} {14,S} -5 C u0 p0 c0 {2,S} {4,D} {15,S} -6 *8 C u0 p0 c0 {2,S} {7,D} {16,S} -7 *7 C u0 p0 c0 {6,D} {8,S} {17,S} -8 *6 C u0 p0 c0 {7,S} {9,D} {18,S} -9 *4 C u0 p0 c0 {8,D} {10,S} {19,S} -10 *1 C u1 p0 c0 {9,S} {20,S} {21,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {10,S} - -C10H11-24 -multiplicity 2 -1 *2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} -2 *6 C u0 p0 c0 {4,D} {5,S} {6,S} -3 *5 C u0 p0 c0 {1,S} {7,D} {14,S} -4 *4 C u0 p0 c0 {2,D} {8,S} {16,S} -5 C u0 p0 c0 {2,S} {9,D} {18,S} -6 *7 C u0 p0 c0 {2,S} {10,D} {19,S} -7 *9 C u0 p0 c0 {3,D} {10,S} {21,S} -8 *1 C u1 p0 c0 {4,S} {9,S} {15,S} -9 C u0 p0 c0 {5,D} {8,S} {17,S} -10 *8 C u0 p0 c0 {6,D} {7,S} {20,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {7,S} - -C9H9 -multiplicity 2 -1 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} -2 C u0 p0 c0 {3,B} {4,B} {8,S} -3 C u0 p0 c0 {2,B} {5,B} {13,S} -4 C u0 p0 c0 {2,B} {7,B} {16,S} -5 C u0 p0 c0 {3,B} {6,B} {14,S} -6 C u0 p0 c0 {5,B} {7,B} {15,S} -7 C u0 p0 c0 {4,B} {6,B} {17,S} -8 *2 C u0 p0 c0 {2,S} {9,D} {18,S} -9 *1 C u1 p0 c0 {1,S} {8,D} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {7,S} -18 *3 H u0 p0 c0 {8,S} - -C9H9-2 -multiplicity 2 -1 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} -2 C u0 p0 c0 {3,B} {4,B} {9,S} -3 C u0 p0 c0 {2,B} {5,B} {13,S} -4 C u0 p0 c0 {2,B} {7,B} {16,S} -5 C u0 p0 c0 {3,B} {6,B} {14,S} -6 C u0 p0 c0 {5,B} {7,B} {15,S} -7 C u0 p0 c0 {4,B} {6,B} {17,S} -8 *2 C u0 p0 c0 {1,S} {9,D} {18,S} -9 *1 C u1 p0 c0 {2,S} {8,D} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {7,S} -18 *3 H u0 p0 c0 {8,S} - -C9H9-3 -multiplicity 2 -1 *2 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} -2 C u0 p0 c0 {3,B} {4,B} {8,S} -3 C u0 p0 c0 {2,B} {5,B} {13,S} -4 C u0 p0 c0 {2,B} {7,B} {16,S} -5 C u0 p0 c0 {3,B} {6,B} {14,S} -6 C u0 p0 c0 {5,B} {7,B} {15,S} -7 C u0 p0 c0 {4,B} {6,B} {17,S} -8 C u0 p0 c0 {2,S} {9,D} {18,S} -9 *1 C u1 p0 c0 {1,S} {8,D} -10 *3 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} - -C9H9-4 -multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {4,S} -2 C u0 p0 c0 {1,B} {5,B} {11,S} -3 C u0 p0 c0 {1,B} {7,B} {14,S} -4 C u0 p0 c0 {1,S} {8,D} {16,S} -5 C u0 p0 c0 {2,B} {6,B} {12,S} -6 C u0 p0 c0 {5,B} {7,B} {13,S} -7 C u0 p0 c0 {3,B} {6,B} {15,S} -8 *2 C u0 p0 c0 {4,D} {9,S} {10,S} -9 *1 C u1 p0 c0 {8,S} {17,S} {18,S} -10 *3 H u0 p0 c0 {8,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {9,S} - -C9H9-5 -multiplicity 2 -1 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -2 *5 C u0 p0 c0 {3,S} {4,B} {5,B} -3 *4 C u0 p0 c0 {1,S} {2,S} {9,D} -4 *2 C u0 p0 c0 {2,B} {6,B} {13,S} -5 C u0 p0 c0 {2,B} {8,B} {16,S} -6 C u0 p0 c0 {4,B} {7,B} {14,S} -7 C u0 p0 c0 {6,B} {8,B} {15,S} -8 C u0 p0 c0 {5,B} {7,B} {17,S} -9 *1 C u1 p0 c0 {3,D} {18,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 *3 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} - -C9H9-6 -multiplicity 2 -1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -2 *5 C u0 p0 c0 {1,S} {3,S} {8,D} -3 *4 C u0 p0 c0 {2,S} {4,B} {9,B} -4 C u0 p0 c0 {3,B} {5,B} {14,S} -5 C u0 p0 c0 {4,B} {6,B} {15,S} -6 C u0 p0 c0 {5,B} {7,B} {13,S} -7 C u0 p0 c0 {6,B} {9,B} {16,S} -8 *2 C u0 p0 c0 {2,D} {17,S} {18,S} -9 *1 C u1 p0 c0 {3,B} {7,B} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {7,S} -17 *3 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} - -C9H9-7 -multiplicity 2 -1 *2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -2 C u0 p0 c0 {3,S} {4,B} {5,B} -3 *4 C u0 p0 c0 {1,S} {2,S} {9,D} -4 C u0 p0 c0 {2,B} {6,B} {13,S} -5 C u0 p0 c0 {2,B} {8,B} {16,S} -6 C u0 p0 c0 {4,B} {7,B} {14,S} -7 C u0 p0 c0 {6,B} {8,B} {15,S} -8 C u0 p0 c0 {5,B} {7,B} {17,S} -9 *1 C u1 p0 c0 {3,D} {18,S} -10 *3 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} - -C9H9-8 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,B} {4,B} -2 *4 C u0 p0 c0 {1,S} {8,S} {9,D} -3 C u0 p0 c0 {1,B} {5,B} {10,S} -4 C u0 p0 c0 {1,B} {7,B} {13,S} -5 C u0 p0 c0 {3,B} {6,B} {11,S} -6 C u0 p0 c0 {5,B} {7,B} {12,S} -7 C u0 p0 c0 {4,B} {6,B} {14,S} -8 *1 C u1 p0 c0 {2,S} {16,S} {17,S} -9 *2 C u0 p0 c0 {2,D} {15,S} {18,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {7,S} -15 *3 H u0 p0 c0 {9,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} - -C9H9-9 -multiplicity 2 -1 *2 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} -2 C u0 p0 c0 {3,B} {4,B} {9,S} -3 C u0 p0 c0 {2,B} {5,B} {13,S} -4 C u0 p0 c0 {2,B} {7,B} {16,S} -5 C u0 p0 c0 {3,B} {6,B} {14,S} -6 C u0 p0 c0 {5,B} {7,B} {15,S} -7 C u0 p0 c0 {4,B} {6,B} {17,S} -8 *4 C u0 p0 c0 {1,S} {9,D} {18,S} -9 *1 C u1 p0 c0 {2,S} {8,D} -10 *3 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {7,S} 18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} -C9H9-10 -multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {4,S} -2 C u0 p0 c0 {1,B} {5,B} {11,S} -3 C u0 p0 c0 {1,B} {7,B} {14,S} -4 *2 C u0 p0 c0 {1,S} {8,D} {10,S} -5 C u0 p0 c0 {2,B} {6,B} {12,S} -6 C u0 p0 c0 {5,B} {7,B} {13,S} -7 C u0 p0 c0 {3,B} {6,B} {15,S} -8 *4 C u0 p0 c0 {4,D} {9,S} {16,S} -9 *1 C u1 p0 c0 {8,S} {17,S} {18,S} -10 *3 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {9,S} - -C9H9-11 +C10H11-23 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,B} {4,B} -2 *4 C u0 p0 c0 {1,S} {8,D} {9,S} -3 *2 C u0 p0 c0 {1,B} {5,B} {10,S} -4 C u0 p0 c0 {1,B} {7,B} {14,S} -5 C u0 p0 c0 {3,B} {6,B} {11,S} -6 C u0 p0 c0 {5,B} {7,B} {12,S} -7 C u0 p0 c0 {4,B} {6,B} {13,S} -8 C u0 p0 c0 {2,D} {15,S} {16,S} -9 *1 C u1 p0 c0 {2,S} {17,S} {18,S} -10 *3 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {7,S} +1 *2 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +2 *9 C u0 p0 c0 {3,D} {5,S} {6,S} +3 *5 C u0 p0 c0 {1,S} {2,D} {13,S} +4 C u0 p0 c0 {1,S} {5,D} {14,S} +5 C u0 p0 c0 {2,S} {4,D} {15,S} +6 *8 C u0 p0 c0 {2,S} {7,D} {16,S} +7 *7 C u0 p0 c0 {6,D} {8,S} {17,S} +8 *6 C u0 p0 c0 {7,S} {9,D} {18,S} +9 *4 C u0 p0 c0 {8,D} {10,S} {19,S} +10 *1 C u1 p0 c0 {9,S} {20,S} {21,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} -C9H9-12 +C:C(C)CCC[CH]C:C multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -2 *5 C u0 p0 c0 {1,S} {3,S} {8,D} -3 *4 C u0 p0 c0 {2,S} {4,B} {9,B} -4 C u0 p0 c0 {3,B} {5,B} {15,S} -5 C u0 p0 c0 {4,B} {6,B} {14,S} -6 C u0 p0 c0 {5,B} {7,B} {13,S} -7 C u0 p0 c0 {6,B} {9,B} {16,S} -8 C u0 p0 c0 {2,D} {17,S} {18,S} -9 *1 C u1 p0 c0 {3,B} {7,B} -10 *3 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,D} {11,S} {12,S} +2 *4 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +4 *6 C u0 p0 c0 {2,S} {5,S} {16,S} {17,S} +5 *7 C u0 p0 c0 {4,S} {6,S} {18,S} {19,S} +6 *5 C u0 p0 c0 {5,S} {7,S} {20,S} {21,S} +7 *2 C u1 p0 c0 {6,S} {8,S} {9,S} +8 H u0 p0 c0 {7,S} +9 C u0 p0 c0 {7,S} {10,D} {22,S} +10 C u0 p0 c0 {9,D} {23,S} {24,S} 11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} +13 *3 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {10,S} -C9H9-13 +C10H11-24 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,B} {4,B} -2 *1 C u1 p0 c0 {1,S} {8,S} {10,S} -3 C u0 p0 c0 {1,B} {5,B} {12,S} -4 C u0 p0 c0 {1,B} {7,B} {16,S} -5 C u0 p0 c0 {3,B} {6,B} {13,S} -6 C u0 p0 c0 {5,B} {7,B} {14,S} -7 C u0 p0 c0 {4,B} {6,B} {15,S} -8 *4 C u0 p0 c0 {2,S} {9,D} {11,S} -9 *2 C u0 p0 c0 {8,D} {17,S} {18,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {8,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} +1 *2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +2 *6 C u0 p0 c0 {4,D} {5,S} {6,S} +3 *5 C u0 p0 c0 {1,S} {7,D} {14,S} +4 *4 C u0 p0 c0 {2,D} {8,S} {16,S} +5 C u0 p0 c0 {2,S} {9,D} {18,S} +6 *7 C u0 p0 c0 {2,S} {10,D} {19,S} +7 *9 C u0 p0 c0 {3,D} {10,S} {21,S} +8 *1 C u1 p0 c0 {4,S} {9,S} {15,S} +9 C u0 p0 c0 {5,D} {8,S} {17,S} +10 *8 C u0 p0 c0 {6,D} {7,S} {20,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {8,S} 16 H u0 p0 c0 {4,S} -17 *3 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {7,S} -C9H9-14 +C[CH]CCCC multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} -2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 C u0 p0 c0 {2,B} {5,B} {13,S} -4 C u0 p0 c0 {2,B} {7,B} {17,S} -5 C u0 p0 c0 {3,B} {6,B} {14,S} -6 C u0 p0 c0 {5,B} {7,B} {15,S} -7 C u0 p0 c0 {4,B} {6,B} {16,S} -8 *4 C u0 p0 c0 {1,S} {9,D} {12,S} -9 *1 C u1 p0 c0 {8,D} {18,S} +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +5 *6 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {15,S} {16,S} +7 *1 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {1,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {8,S} -13 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {6,S} +17 *3 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} -C9H9-15 +C4H5-4 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,B} {4,B} -2 *1 C u1 p0 c0 {1,S} {8,S} {10,S} -3 C u0 p0 c0 {1,B} {5,B} {12,S} -4 C u0 p0 c0 {1,B} {7,B} {16,S} -5 C u0 p0 c0 {3,B} {6,B} {13,S} -6 C u0 p0 c0 {5,B} {7,B} {14,S} -7 C u0 p0 c0 {4,B} {6,B} {15,S} -8 *2 C u0 p0 c0 {2,S} {9,D} {11,S} -9 C u0 p0 c0 {8,D} {17,S} {18,S} -10 H u0 p0 c0 {2,S} -11 *3 H u0 p0 c0 {8,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {9,S} +1 *2 C u0 p0 c0 {2,S} {4,D} {5,S} +2 *1 C u1 p0 c0 {1,S} {6,S} {7,S} +3 C u0 p0 c0 {4,D} {8,S} {9,S} +4 C u0 p0 c0 {1,D} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} -C9H9-16 +C:CCCCC[CH2] multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 C u0 p0 c0 {2,B} {5,B} {12,S} -4 C u0 p0 c0 {2,B} {7,B} {16,S} -5 C u0 p0 c0 {3,B} {6,B} {13,S} -6 C u0 p0 c0 {5,B} {7,B} {14,S} -7 C u0 p0 c0 {4,B} {6,B} {15,S} -8 C u0 p0 c0 {9,D} {17,S} {18,S} -9 *1 C u1 p0 c0 {1,S} {8,D} +1 C u0 p0 c0 {2,D} {10,S} {11,S} +2 C u0 p0 c0 {1,D} {3,S} {12,S} +3 *2 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +4 *5 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} +5 *6 C u0 p0 c0 {4,S} {6,S} {17,S} {18,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {19,S} {20,S} +7 *1 C u1 p0 c0 {6,S} {8,S} {9,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} 10 H u0 p0 c0 {1,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 *3 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} + +C:CCCCC:C[CH2] +multiplicity 2 +1 C u0 p0 c0 {2,D} {11,S} {12,S} +2 C u0 p0 c0 {1,D} {3,S} {13,S} +3 *2 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} +4 *5 C u0 p0 c0 {3,S} {5,S} {16,S} {17,S} +5 *7 C u0 p0 c0 {4,S} {6,S} {18,S} {19,S} +6 *6 C u0 p0 c0 {5,S} {7,D} {20,S} +7 *4 C u0 p0 c0 {6,D} {8,S} {21,S} +8 *1 C u1 p0 c0 {7,S} {9,S} {10,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 *3 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} 16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} -C9H9-17 +CCC[CH2]-2 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,B} {4,B} -2 *1 C u1 p0 c0 {1,S} {8,S} {10,S} -3 *2 C u0 p0 c0 {1,B} {5,B} {12,S} -4 C u0 p0 c0 {1,B} {7,B} {16,S} -5 C u0 p0 c0 {3,B} {6,B} {13,S} -6 C u0 p0 c0 {5,B} {7,B} {14,S} -7 C u0 p0 c0 {4,B} {6,B} {15,S} -8 C u0 p0 c0 {2,S} {9,D} {11,S} -9 C u0 p0 c0 {8,D} {17,S} {18,S} +1 *2 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *5 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +4 *1 C u1 p0 c0 {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {8,S} -12 *3 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {9,S} - -C9H9-18 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -2 *4 C u0 p0 c0 {1,S} {4,B} {9,B} -3 C u0 p0 c0 {1,S} {8,D} {12,S} -4 C u0 p0 c0 {2,B} {5,B} {15,S} -5 C u0 p0 c0 {4,B} {6,B} {14,S} -6 C u0 p0 c0 {5,B} {7,B} {13,S} -7 C u0 p0 c0 {6,B} {9,B} {16,S} -8 C u0 p0 c0 {3,D} {17,S} {18,S} -9 *1 C u1 p0 c0 {2,B} {7,B} -10 H u0 p0 c0 {1,S} -11 *3 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {3,S} -C9H9-19 +CCC[CH2]-1 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -2 *5 C u0 p0 c0 {1,S} {3,B} {4,B} -3 *2 C u0 p0 c0 {2,B} {5,B} {12,S} -4 C u0 p0 c0 {2,B} {6,B} {13,S} -5 C u0 p0 c0 {3,B} {7,B} {14,S} -6 C u0 p0 c0 {4,B} {7,B} {15,S} -7 C u0 p0 c0 {5,B} {6,B} {16,S} -8 C u0 p0 c0 {9,D} {17,S} {18,S} -9 *1 C u1 p0 c0 {1,S} {8,D} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 *2 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +4 *1 C u1 p0 c0 {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} 12 *3 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {3,S} -C9H9-20 +C:C([CH2])C multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -2 *4 C u0 p0 c0 {1,S} {4,B} {9,B} -3 *2 C u0 p0 c0 {1,S} {8,D} {12,S} -4 C u0 p0 c0 {2,B} {5,B} {13,S} -5 C u0 p0 c0 {4,B} {6,B} {14,S} -6 C u0 p0 c0 {5,B} {7,B} {15,S} -7 C u0 p0 c0 {6,B} {9,B} {16,S} -8 C u0 p0 c0 {3,D} {17,S} {18,S} -9 *1 C u1 p0 c0 {2,B} {7,B} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 *3 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} +1 C u0 p0 c0 {2,D} {7,S} {8,S} +2 *4 C u0 p0 c0 {1,D} {3,S} {6,S} +3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *1 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} -C9H9-21 +C:C[CH]CCC multiplicity 2 -1 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 C u0 p0 c0 {2,B} {5,B} {12,S} -4 C u0 p0 c0 {2,B} {6,B} {13,S} -5 C u0 p0 c0 {3,B} {7,B} {14,S} -6 C u0 p0 c0 {4,B} {7,B} {15,S} -7 C u0 p0 c0 {5,B} {6,B} {16,S} -8 *2 C u0 p0 c0 {9,D} {17,S} {18,S} -9 *1 C u1 p0 c0 {1,S} {8,D} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} +1 C u0 p0 c0 {2,D} {8,S} {9,S} +2 C u0 p0 c0 {1,D} {3,S} {10,S} +3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 *5 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {13,S} {14,S} +7 *1 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 *3 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {7,S} -17 *3 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {7,S} -C9H9-22 +C7H9-8 multiplicity 2 -1 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} -2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 C u0 p0 c0 {2,B} {5,B} {12,S} -4 C u0 p0 c0 {2,B} {6,B} {13,S} -5 C u0 p0 c0 {3,B} {7,B} {14,S} -6 C u0 p0 c0 {4,B} {7,B} {15,S} -7 C u0 p0 c0 {5,B} {6,B} {16,S} -8 *2 C u0 p0 c0 {1,S} {9,D} {17,S} -9 *1 C u1 p0 c0 {8,D} {18,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 *1 C u1 p0 c0 {1,S} {4,S} {5,S} +4 C u0 p0 c0 {3,S} {6,D} {13,S} +5 C u0 p0 c0 {3,S} {7,D} {14,S} +6 C u0 p0 c0 {4,D} {7,S} {15,S} +7 C u0 p0 c0 {5,D} {6,S} {16,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {7,S} -17 *3 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} - -C9H9-23 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -2 *4 C u0 p0 c0 {1,S} {4,B} {9,B} -3 *5 C u0 p0 c0 {1,S} {8,D} {12,S} -4 C u0 p0 c0 {2,B} {5,B} {15,S} -5 C u0 p0 c0 {4,B} {6,B} {14,S} -6 C u0 p0 c0 {5,B} {7,B} {13,S} -7 C u0 p0 c0 {6,B} {9,B} {16,S} -8 *2 C u0 p0 c0 {3,D} {17,S} {18,S} -9 *1 C u1 p0 c0 {2,B} {7,B} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {7,S} -17 *3 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} -C9H9-24 +C3H3O2-2 multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} -2 *5 C u0 p0 c0 {1,S} {3,B} {4,B} -3 C u0 p0 c0 {2,B} {5,B} {15,S} -4 *2 C u0 p0 c0 {2,B} {7,B} {17,S} -5 C u0 p0 c0 {3,B} {6,B} {14,S} -6 C u0 p0 c0 {5,B} {7,B} {13,S} -7 C u0 p0 c0 {4,B} {6,B} {16,S} -8 *4 C u0 p0 c0 {1,S} {9,D} {12,S} -9 *1 C u1 p0 c0 {8,D} {18,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {8,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {7,S} -17 *3 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {9,S} +1 *2 O u0 p2 c0 {2,S} {6,S} +2 *5 O u0 p2 c0 {1,S} {5,S} +3 *1 C u1 p0 c0 {4,D} {7,S} +4 *4 C u0 p0 c0 {3,D} {5,D} +5 *6 C u0 p0 c0 {2,S} {4,D} {8,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {5,S} -C10H9-19 +C:C([CH2])CCCC:C multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} -2 *1 C u1 p0 c0 {1,S} {3,S} {5,S} -3 C u0 p0 c0 {2,S} {4,B} {7,B} -4 C u0 p0 c0 {3,B} {6,S} {8,B} -5 C u0 p0 c0 {2,S} {6,D} {14,S} -6 C u0 p0 c0 {4,S} {5,D} {15,S} -7 C u0 p0 c0 {3,B} {9,B} {16,S} -8 C u0 p0 c0 {4,B} {10,B} {19,S} -9 C u0 p0 c0 {7,B} {10,B} {17,S} -10 C u0 p0 c0 {8,B} {9,B} {18,S} -11 *3 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,D} {11,S} {12,S} +2 *4 C u0 p0 c0 {1,D} {3,S} {6,S} +3 *1 C u1 p0 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *6 C u0 p0 c0 {2,S} {7,S} {13,S} {14,S} +7 *5 C u0 p0 c0 {6,S} {8,S} {15,S} {16,S} +8 *2 C u0 p0 c0 {7,S} {9,S} {17,S} {18,S} +9 C u0 p0 c0 {8,S} {10,D} {19,S} +10 C u0 p0 c0 {9,D} {20,S} {21,S} +11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {10,S} -19 H u0 p0 c0 {8,S} +17 *3 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} -C10H9-20 +C7H9-9 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -2 C u0 p0 c0 {1,S} {3,B} {6,B} -3 C u0 p0 c0 {2,B} {5,S} {7,B} +1 *2 C u0 p0 c0 {3,S} {4,S} {6,S} {8,S} +2 C u0 p0 c0 {3,S} {5,S} {9,S} {10,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {11,S} 4 C u0 p0 c0 {1,S} {5,D} {12,S} -5 C u0 p0 c0 {3,S} {4,D} {13,S} -6 C u0 p0 c0 {2,B} {8,B} {14,S} -7 C u0 p0 c0 {3,B} {9,B} {17,S} -8 C u0 p0 c0 {6,B} {9,B} {15,S} -9 C u0 p0 c0 {7,B} {8,B} {16,S} -10 *1 C u1 p0 c0 {1,S} {18,S} {19,S} -11 *3 H u0 p0 c0 {1,S} +5 C u0 p0 c0 {2,S} {4,D} {13,S} +6 C u0 p0 c0 {1,S} {7,D} {14,S} +7 C u0 p0 c0 {6,D} {15,S} {16,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {10,S} -19 H u0 p0 c0 {10,S} - -C10H9-21 -multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {7,S} -2 C u0 p0 c0 {1,B} {4,B} {8,S} -3 C u0 p0 c0 {1,B} {5,B} {13,S} -4 C u0 p0 c0 {2,B} {6,B} {11,S} -5 C u0 p0 c0 {3,B} {6,B} {14,S} -6 C u0 p0 c0 {4,B} {5,B} {12,S} -7 C u0 p0 c0 {1,S} {9,D} {15,S} -8 *2 C u0 p0 c0 {2,S} {10,D} {16,S} -9 C u0 p0 c0 {7,D} {17,S} {18,S} -10 *1 C u1 p0 c0 {8,D} {19,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {7,S} -16 *3 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {7,S} -C10H9-22 +[CH2]CCC multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {7,S} -2 C u0 p0 c0 {1,B} {4,B} {10,S} -3 C u0 p0 c0 {1,B} {5,B} {13,S} -4 C u0 p0 c0 {2,B} {6,B} {11,S} -5 C u0 p0 c0 {3,B} {6,B} {14,S} -6 C u0 p0 c0 {4,B} {5,B} {12,S} -7 C u0 p0 c0 {1,S} {8,D} {15,S} -8 C u0 p0 c0 {7,D} {16,S} {17,S} -9 *2 C u0 p0 c0 {10,D} {18,S} {19,S} -10 *1 C u1 p0 c0 {2,S} {9,D} -11 H u0 p0 c0 {4,S} +1 *2 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *5 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {9,S} {10,S} +6 *1 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 *3 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {8,S} -18 *3 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {9,S} - -C10H9-23 -multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} -2 *2 C u0 p0 c0 {1,S} {10,S} {13,S} {14,S} -3 C u0 p0 c0 {4,S} {5,D} {6,S} -4 C u0 p0 c0 {3,S} {7,S} {10,D} -5 C u0 p0 c0 {1,S} {3,D} {15,S} -6 C u0 p0 c0 {3,S} {9,D} {19,S} -7 C u0 p0 c0 {4,S} {8,D} {16,S} -8 C u0 p0 c0 {7,D} {9,S} {17,S} -9 C u0 p0 c0 {6,D} {8,S} {18,S} -10 *1 C u1 p0 c0 {2,S} {4,D} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 *3 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} -C10H9-24 +C:C[CH]CCCCC multiplicity 2 -1 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} -2 C u0 p0 c0 {3,S} {4,D} {7,S} -3 C u0 p0 c0 {2,S} {6,D} {8,S} -4 C u0 p0 c0 {1,S} {2,D} {14,S} -5 *1 C u1 p0 c0 {1,S} {6,S} {13,S} -6 *2 C u0 p0 c0 {3,D} {5,S} {15,S} -7 C u0 p0 c0 {2,S} {10,D} {19,S} -8 C u0 p0 c0 {3,S} {9,D} {16,S} -9 C u0 p0 c0 {8,D} {10,S} {17,S} -10 C u0 p0 c0 {7,D} {9,S} {18,S} +1 C u0 p0 c0 {2,D} {10,S} {11,S} +2 C u0 p0 c0 {1,D} {3,S} {12,S} +3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 *5 C u0 p0 c0 {3,S} {6,S} {13,S} {14,S} +6 *7 C u0 p0 c0 {5,S} {7,S} {15,S} {16,S} +7 *6 C u0 p0 c0 {6,S} {8,S} {17,S} {18,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {19,S} {20,S} +9 *1 C u0 p0 c0 {8,S} {21,S} {22,S} {23,S} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {4,S} -15 *3 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {10,S} -19 H u0 p0 c0 {7,S} - -C10H9-25 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} -2 *1 C u1 p0 c0 {1,S} {5,S} {6,S} -3 C u0 p0 c0 {4,S} {6,D} {8,S} -4 C u0 p0 c0 {3,S} {5,D} {7,S} -5 C u0 p0 c0 {2,S} {4,D} {19,S} -6 C u0 p0 c0 {2,S} {3,D} {14,S} -7 C u0 p0 c0 {4,S} {9,D} {15,S} -8 C u0 p0 c0 {3,S} {10,D} {18,S} -9 C u0 p0 c0 {7,D} {10,S} {16,S} -10 C u0 p0 c0 {8,D} {9,S} {17,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {10,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 *3 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} -C10H9-26 +C7H7-11 multiplicity 2 -1 *2 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} -2 C u0 p0 c0 {3,S} {5,D} {7,S} -3 C u0 p0 c0 {2,S} {4,D} {6,S} -4 C u0 p0 c0 {1,S} {3,D} {13,S} -5 C u0 p0 c0 {1,S} {2,D} {12,S} -6 C u0 p0 c0 {3,S} {8,D} {14,S} -7 C u0 p0 c0 {2,S} {9,D} {17,S} -8 C u0 p0 c0 {6,D} {9,S} {15,S} -9 C u0 p0 c0 {7,D} {8,S} {16,S} -10 *1 C u1 p0 c0 {1,S} {18,S} {19,S} -11 *3 H u0 p0 c0 {1,S} +1 *1 C u1 p0 c0 {2,D} {8,S} +2 *4 C u0 p0 c0 {1,D} {6,S} {9,S} +3 C u0 p0 c0 {4,S} {5,D} {11,S} +4 C u0 p0 c0 {3,S} {6,D} {10,S} +5 C u0 p0 c0 {3,D} {7,S} {12,S} +6 *5 C u0 p0 c0 {2,S} {4,D} {7,S} +7 *2 C u0 p0 c0 {5,S} {6,S} {13,S} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {10,S} -19 H u0 p0 c0 {10,S} +13 *3 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} -C10H9-27 +C:C(C)CCC[CH2] multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} -2 *4 C u0 p0 c0 {1,S} {5,S} {6,D} -3 C u0 p0 c0 {4,B} {6,S} {8,B} -4 C u0 p0 c0 {3,B} {5,S} {7,B} -5 *1 C u1 p0 c0 {2,S} {4,S} {19,S} -6 C u0 p0 c0 {2,D} {3,S} {14,S} -7 C u0 p0 c0 {4,B} {9,B} {15,S} -8 C u0 p0 c0 {3,B} {10,B} {18,S} -9 C u0 p0 c0 {7,B} {10,B} {16,S} -10 C u0 p0 c0 {8,B} {9,B} {17,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {10,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {5,S} +1 C u0 p0 c0 {2,D} {10,S} {11,S} +2 *5 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *2 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +4 *7 C u0 p0 c0 {2,S} {5,S} {15,S} {16,S} +5 *6 C u0 p0 c0 {4,S} {6,S} {17,S} {18,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {19,S} {20,S} +7 *1 C u1 p0 c0 {6,S} {8,S} {9,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 *3 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} -C10H9-28 +C:C[CH]CCCC multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} -2 C u0 p0 c0 {1,S} {4,B} {6,B} -3 *4 C u0 p0 c0 {1,S} {5,D} {10,S} -4 C u0 p0 c0 {2,B} {5,S} {7,B} -5 C u0 p0 c0 {3,D} {4,S} {13,S} -6 C u0 p0 c0 {2,B} {8,B} {14,S} -7 C u0 p0 c0 {4,B} {9,B} {17,S} -8 C u0 p0 c0 {6,B} {9,B} {15,S} -9 C u0 p0 c0 {7,B} {8,B} {16,S} -10 *1 C u1 p0 c0 {3,S} {18,S} {19,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,D} {9,S} {10,S} +2 C u0 p0 c0 {1,D} {3,S} {11,S} +3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 *6 C u0 p0 c0 {3,S} {6,S} {12,S} {13,S} +6 *5 C u0 p0 c0 {5,S} {7,S} {14,S} {15,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {16,S} {17,S} +8 *1 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} 17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {10,S} -19 H u0 p0 c0 {10,S} +18 *3 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} -C10H9-29 +S2C4 multiplicity 2 -1 *2 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} -2 C u0 p0 c0 {3,B} {4,S} {8,B} -3 C u0 p0 c0 {2,B} {6,S} {7,B} -4 *1 C u1 p0 c0 {1,S} {2,S} {14,S} -5 C u0 p0 c0 {1,S} {6,D} {13,S} -6 C u0 p0 c0 {3,S} {5,D} {19,S} -7 C u0 p0 c0 {3,B} {9,B} {15,S} -8 C u0 p0 c0 {2,B} {10,B} {18,S} -9 C u0 p0 c0 {7,B} {10,B} {16,S} -10 C u0 p0 c0 {8,B} {9,B} {17,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} +1 *2 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *5 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 *6 C u0 p0 c0 {2,S} {4,D} {5,S} +4 O u0 p2 c0 {3,D} +5 *4 C u0 p0 c0 {3,S} {6,S} {12,S} {13,S} +6 *1 O u1 p2 c0 {5,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 *3 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {10,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {6,S} -C10H9-30 +C:C([CH2])CCC multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -2 C u0 p0 c0 {1,S} {3,B} {5,B} -3 C u0 p0 c0 {2,B} {6,S} {7,B} -4 *1 C u1 p0 c0 {1,S} {8,S} {13,S} -5 C u0 p0 c0 {2,B} {10,B} {18,S} -6 C u0 p0 c0 {3,S} {8,D} {19,S} -7 C u0 p0 c0 {3,B} {9,B} {15,S} -8 C u0 p0 c0 {4,S} {6,D} {14,S} -9 C u0 p0 c0 {7,B} {10,B} {16,S} -10 C u0 p0 c0 {5,B} {9,B} {17,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,D} {9,S} {10,S} +2 *5 C u0 p0 c0 {1,D} {3,S} {6,S} +3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *6 C u0 p0 c0 {2,S} {7,S} {11,S} {12,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {13,S} {14,S} +8 *1 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 *3 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} + +CC:CC[CH2] +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 *5 C u0 p0 c0 {1,S} {3,D} {11,S} +3 *6 C u0 p0 c0 {2,D} {4,S} {12,S} +4 *4 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 *1 C u1 p0 c0 {4,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {8,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {10,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {4,S} -C10H9-31 +C9H11 multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} -3 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} -4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} -5 C u0 p0 c0 {1,S} {6,B} {8,B} -6 C u0 p0 c0 {3,S} {5,B} {7,B} -7 C u0 p0 c0 {6,B} {9,B} {16,S} -8 C u0 p0 c0 {5,B} {10,B} {18,S} -9 C u0 p0 c0 {7,B} {10,B} {19,S} -10 C u0 p0 c0 {8,B} {9,B} {17,S} +1 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +2 *2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {5,B} {6,B} +4 *1 C u1 p0 c0 {1,S} {2,S} {15,S} +5 C u0 p0 c0 {3,B} {7,B} {16,S} +6 C u0 p0 c0 {3,B} {9,B} {20,S} +7 C u0 p0 c0 {5,B} {8,B} {17,S} +8 C u0 p0 c0 {7,B} {9,B} {18,S} +9 C u0 p0 c0 {6,B} {8,B} {19,S} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {1,S} 12 *3 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {10,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} - -C10H9-32 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {11,S} -2 C u0 p0 c0 {1,S} {4,S} {6,S} {12,S} -3 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} -4 C u0 p0 c0 {2,S} {5,B} {8,B} -5 C u0 p0 c0 {3,S} {4,B} {7,B} -6 *1 C u1 p0 c0 {1,S} {2,S} {15,S} -7 C u0 p0 c0 {5,B} {9,B} {16,S} -8 C u0 p0 c0 {4,B} {10,B} {18,S} -9 C u0 p0 c0 {7,B} {10,B} {19,S} -10 C u0 p0 c0 {8,B} {9,B} {17,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} 18 H u0 p0 c0 {8,S} 19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {6,S} -C10H9-33 +C10H9-5 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} -2 C u0 p0 c0 {1,S} {3,S} {10,D} -3 C u0 p0 c0 {2,S} {4,B} {6,B} -4 C u0 p0 c0 {3,B} {5,S} {7,B} -5 *1 C u1 p0 c0 {1,S} {4,S} {13,S} -6 C u0 p0 c0 {3,B} {8,B} {14,S} -7 C u0 p0 c0 {4,B} {9,B} {16,S} -8 C u0 p0 c0 {6,B} {9,B} {17,S} -9 C u0 p0 c0 {7,B} {8,B} {15,S} -10 C u0 p0 c0 {2,D} {18,S} {19,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} +1 *5 C u0 p0 c0 {2,B} {3,B} {7,S} +2 *2 C u0 p0 c0 {1,B} {4,B} {11,S} +3 C u0 p0 c0 {1,B} {6,B} {15,S} +4 C u0 p0 c0 {2,B} {5,B} {12,S} +5 C u0 p0 c0 {4,B} {6,B} {13,S} +6 C u0 p0 c0 {3,B} {5,B} {14,S} +7 *4 C u0 p0 c0 {1,S} {10,D} {16,S} +8 C u0 p0 c0 {9,D} {10,S} {17,S} +9 C u0 p0 c0 {8,D} {18,S} {19,S} +10 *1 C u1 p0 c0 {7,D} {8,S} +11 *3 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {3,S} 16 H u0 p0 c0 {7,S} 17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {10,S} -19 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} -C10H9-34 +C10H9-4 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} -2 C u0 p0 c0 {1,S} {3,B} {6,B} -3 C u0 p0 c0 {2,B} {4,S} {7,B} -4 C u0 p0 c0 {3,S} {5,S} {10,D} -5 *1 C u1 p0 c0 {1,S} {4,S} {13,S} -6 C u0 p0 c0 {2,B} {9,B} {16,S} -7 C u0 p0 c0 {3,B} {8,B} {14,S} -8 C u0 p0 c0 {7,B} {9,B} {17,S} -9 C u0 p0 c0 {6,B} {8,B} {15,S} -10 C u0 p0 c0 {4,D} {18,S} {19,S} +1 *2 C u0 p0 c0 {3,S} {9,S} {11,S} {12,S} +2 C u0 p0 c0 {3,S} {4,B} {5,B} +3 *1 C u1 p0 c0 {1,S} {2,S} {13,S} +4 C u0 p0 c0 {2,B} {6,B} {14,S} +5 C u0 p0 c0 {2,B} {8,B} {18,S} +6 C u0 p0 c0 {4,B} {7,B} {15,S} +7 C u0 p0 c0 {6,B} {8,B} {16,S} +8 C u0 p0 c0 {5,B} {7,B} {17,S} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {9,T} {19,S} 11 *3 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {9,S} -16 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} 17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {5,S} 19 H u0 p0 c0 {10,S} -C10H7 -multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {4,B} -2 C u0 p0 c0 {1,B} {5,B} {10,B} -3 C u0 p0 c0 {1,B} {8,B} {12,S} -4 C u0 p0 c0 {1,B} {7,B} {16,S} -5 C u0 p0 c0 {2,B} {6,B} {13,S} -6 C u0 p0 c0 {5,B} {7,B} {14,S} -7 C u0 p0 c0 {4,B} {6,B} {15,S} -8 C u0 p0 c0 {3,B} {9,B} {11,S} -9 *2 C u0 p0 c0 {8,B} {10,B} {17,S} -10 *1 C u1 p0 c0 {2,B} {9,B} -11 H u0 p0 c0 {8,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {4,S} -17 *3 H u0 p0 c0 {9,S} - -C10H7-2 +C10H9-7 multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {5,B} -2 C u0 p0 c0 {1,B} {4,B} {8,B} -3 C u0 p0 c0 {1,B} {7,B} {15,S} -4 C u0 p0 c0 {2,B} {6,B} {12,S} -5 C u0 p0 c0 {1,B} {9,B} {11,S} -6 C u0 p0 c0 {4,B} {7,B} {13,S} -7 C u0 p0 c0 {3,B} {6,B} {14,S} -8 *2 C u0 p0 c0 {2,B} {10,B} {17,S} -9 C u0 p0 c0 {5,B} {10,B} {16,S} -10 *1 C u1 p0 c0 {8,B} {9,B} -11 H u0 p0 c0 {5,S} +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {11,S} +3 C u0 p0 c0 {1,B} {6,B} {15,S} +4 C u0 p0 c0 {2,B} {5,B} {12,S} +5 C u0 p0 c0 {4,B} {6,B} {13,S} +6 C u0 p0 c0 {3,B} {5,B} {14,S} +7 C u0 p0 c0 {1,S} {10,D} {16,S} +8 *2 C u0 p0 c0 {9,D} {10,S} {17,S} +9 C u0 p0 c0 {8,D} {18,S} {19,S} +10 *1 C u1 p0 c0 {7,D} {8,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {7,S} 17 *3 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} -C10H7-3 +C10H9-6 multiplicity 2 -1 *5 C u0 p0 c0 {2,B} {3,S} {4,B} -2 C u0 p0 c0 {1,B} {5,B} {6,S} -3 *4 C u0 p0 c0 {1,S} {7,S} {10,D} -4 *2 C u0 p0 c0 {1,B} {8,B} {11,S} -5 C u0 p0 c0 {2,B} {9,B} {16,S} -6 C u0 p0 c0 {2,S} {7,D} {14,S} -7 C u0 p0 c0 {3,S} {6,D} {15,S} -8 C u0 p0 c0 {4,B} {9,B} {12,S} -9 C u0 p0 c0 {5,B} {8,B} {13,S} -10 *1 C u1 p0 c0 {3,D} {17,S} -11 *3 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {8,S} -13 H u0 p0 c0 {9,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {10,S} +1 *4 C u0 p0 c0 {2,B} {3,S} {10,B} +2 C u0 p0 c0 {1,B} {4,B} {14,S} +3 *5 C u0 p0 c0 {1,S} {5,D} {15,S} +4 C u0 p0 c0 {2,B} {6,B} {13,S} +5 *2 C u0 p0 c0 {3,D} {7,S} {11,S} +6 C u0 p0 c0 {4,B} {8,B} {12,S} +7 C u0 p0 c0 {5,S} {9,D} {16,S} +8 C u0 p0 c0 {6,B} {10,B} {17,S} +9 C u0 p0 c0 {7,D} {18,S} {19,S} +10 *1 C u1 p0 c0 {1,B} {8,B} +11 *3 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} -C10H7-4 +C10H11 multiplicity 2 -1 C u0 p0 c0 {3,B} {4,B} {5,S} -2 *5 C u0 p0 c0 {3,S} {6,S} {9,D} -3 *4 C u0 p0 c0 {1,B} {2,S} {10,B} -4 C u0 p0 c0 {1,B} {7,B} {14,S} -5 C u0 p0 c0 {1,S} {6,D} {12,S} -6 C u0 p0 c0 {2,S} {5,D} {13,S} -7 C u0 p0 c0 {4,B} {8,B} {11,S} -8 C u0 p0 c0 {7,B} {10,B} {15,S} -9 *2 C u0 p0 c0 {2,D} {16,S} {17,S} -10 *1 C u1 p0 c0 {3,B} {8,B} -11 H u0 p0 c0 {7,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,D} {12,S} +3 C u0 p0 c0 {1,S} {6,D} {13,S} +4 *5 C u0 p0 c0 {1,S} {7,D} {14,S} +5 C u0 p0 c0 {2,D} {6,S} {15,S} +6 C u0 p0 c0 {3,D} {5,S} {16,S} +7 *7 C u0 p0 c0 {4,D} {8,S} {17,S} +8 *6 C u0 p0 c0 {7,S} {9,D} {18,S} +9 *4 C u0 p0 c0 {8,D} {10,S} {19,S} +10 *1 C u1 p0 c0 {9,S} {20,S} {21,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {8,S} -16 *3 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} -C10H7-5 +C10H9-3 multiplicity 2 -1 C u0 p0 c0 {2,B} {3,S} {4,B} -2 C u0 p0 c0 {1,B} {5,B} {6,S} -3 *4 C u0 p0 c0 {1,S} {7,S} {10,D} -4 C u0 p0 c0 {1,B} {8,B} {11,S} -5 C u0 p0 c0 {2,B} {9,B} {16,S} -6 C u0 p0 c0 {2,S} {7,D} {14,S} -7 *2 C u0 p0 c0 {3,S} {6,D} {15,S} -8 C u0 p0 c0 {4,B} {9,B} {12,S} -9 C u0 p0 c0 {5,B} {8,B} {13,S} -10 *1 C u1 p0 c0 {3,D} {17,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {8,S} -13 H u0 p0 c0 {9,S} -14 H u0 p0 c0 {6,S} -15 *3 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {10,S} +1 *2 C u0 p0 c0 {2,S} {8,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {7,B} {17,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {15,S} +7 C u0 p0 c0 {4,B} {6,B} {16,S} +8 *1 C u1 p0 c0 {1,S} {9,S} {18,S} +9 C u0 p0 c0 {8,S} {10,T} +10 C u0 p0 c0 {9,T} {19,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {10,S} -C10H7-6 +C10H9-2 multiplicity 2 -1 C u0 p0 c0 {2,B} {3,S} {4,B} -2 C u0 p0 c0 {1,B} {5,B} {8,S} -3 *4 C u0 p0 c0 {1,S} {9,D} {10,S} -4 C u0 p0 c0 {1,B} {6,B} {11,S} -5 C u0 p0 c0 {2,B} {7,B} {14,S} -6 C u0 p0 c0 {4,B} {7,B} {12,S} -7 C u0 p0 c0 {5,B} {6,B} {13,S} -8 C u0 p0 c0 {2,S} {10,D} {15,S} -9 *2 C u0 p0 c0 {3,D} {16,S} {17,S} -10 *1 C u1 p0 c0 {3,S} {8,D} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {8,S} -16 *3 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {9,S} +1 *5 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *2 C u0 p0 c0 {1,S} {9,S} {13,S} {14,S} +3 *4 C u0 p0 c0 {1,S} {4,B} {8,B} +4 C u0 p0 c0 {3,B} {5,B} {17,S} +5 C u0 p0 c0 {4,B} {6,B} {16,S} +6 C u0 p0 c0 {5,B} {7,B} {15,S} +7 C u0 p0 c0 {6,B} {8,B} {18,S} +8 *1 C u1 p0 c0 {3,B} {7,B} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 *3 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {10,S} -C8H7 +C9H9-27 multiplicity 2 -1 *5 C u0 p0 c0 {2,B} {3,B} {7,S} -2 *2 C u0 p0 c0 {1,B} {6,B} {11,S} -3 C u0 p0 c0 {1,B} {4,B} {12,S} -4 C u0 p0 c0 {3,B} {5,B} {13,S} -5 C u0 p0 c0 {4,B} {6,B} {10,S} -6 C u0 p0 c0 {2,B} {5,B} {9,S} -7 *4 C u0 p0 c0 {1,S} {8,D} {14,S} -8 *1 C u1 p0 c0 {7,D} {15,S} -9 H u0 p0 c0 {6,S} -10 H u0 p0 c0 {5,S} -11 *3 H u0 p0 c0 {2,S} +1 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {11,S} +3 C u0 p0 c0 {2,S} {8,D} {12,S} +4 C u0 p0 c0 {1,S} {9,D} {13,S} +5 *1 C u1 p0 c0 {1,S} {7,S} {14,S} +6 C u0 p0 c0 {2,S} {7,D} {15,S} +7 C u0 p0 c0 {5,S} {6,D} {18,S} +8 C u0 p0 c0 {3,D} {9,S} {16,S} +9 C u0 p0 c0 {4,D} {8,S} {17,S} +10 *3 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {8,S} - -C8H7-2 -multiplicity 2 -1 *4 C u0 p0 c0 {2,B} {5,S} {8,B} -2 C u0 p0 c0 {1,B} {3,B} {10,S} -3 C u0 p0 c0 {2,B} {4,B} {11,S} -4 C u0 p0 c0 {3,B} {6,B} {9,S} -5 *5 C u0 p0 c0 {1,S} {7,D} {12,S} -6 C u0 p0 c0 {4,B} {8,B} {13,S} -7 *2 C u0 p0 c0 {5,D} {14,S} {15,S} -8 *1 C u1 p0 c0 {1,B} {6,B} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 *3 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {7,S} -C7H7-9 +C9H9-26 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 *4 C u0 p0 c0 {1,S} {3,B} {7,B} -3 C u0 p0 c0 {2,B} {4,B} {11,S} -4 C u0 p0 c0 {3,B} {5,B} {12,S} -5 C u0 p0 c0 {4,B} {6,B} {13,S} -6 C u0 p0 c0 {5,B} {7,B} {14,S} -7 *1 C u1 p0 c0 {2,B} {6,B} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {11,S} +3 *1 C u1 p0 c0 {1,S} {7,S} {12,S} +4 C u0 p0 c0 {1,S} {9,D} {14,S} +5 C u0 p0 c0 {2,S} {8,D} {13,S} +6 C u0 p0 c0 {2,S} {7,D} {15,S} +7 *2 C u0 p0 c0 {3,S} {6,D} {16,S} +8 C u0 p0 c0 {5,D} {9,S} {17,S} +9 C u0 p0 c0 {4,D} {8,S} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} - -C7H7-10 -multiplicity 2 -1 *4 C u0 p0 c0 {2,B} {3,B} {7,S} -2 C u0 p0 c0 {1,B} {4,B} {9,S} -3 *2 C u0 p0 c0 {1,B} {6,B} {8,S} -4 C u0 p0 c0 {2,B} {5,B} {10,S} -5 C u0 p0 c0 {4,B} {6,B} {11,S} -6 C u0 p0 c0 {3,B} {5,B} {12,S} -7 *1 C u1 p0 c0 {1,S} {13,S} {14,S} -8 *3 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 *3 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} C9H9-25 multiplicity 2 @@ -3233,328 +3395,510 @@ multiplicity 2 17 H u0 p0 c0 {8,S} 18 H u0 p0 c0 {6,S} -C9H9-26 +C9H9-24 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} -2 C u0 p0 c0 {1,S} {5,S} {6,S} {11,S} -3 *1 C u1 p0 c0 {1,S} {7,S} {12,S} -4 C u0 p0 c0 {1,S} {9,D} {14,S} -5 C u0 p0 c0 {2,S} {8,D} {13,S} -6 C u0 p0 c0 {2,S} {7,D} {15,S} -7 *2 C u0 p0 c0 {3,S} {6,D} {16,S} -8 C u0 p0 c0 {5,D} {9,S} {17,S} -9 C u0 p0 c0 {4,D} {8,S} {18,S} +1 *6 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} +2 *5 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {15,S} +4 *2 C u0 p0 c0 {2,B} {7,B} {17,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {4,B} {6,B} {16,S} +8 *4 C u0 p0 c0 {1,S} {9,D} {12,S} +9 *1 C u1 p0 c0 {8,D} {18,S} 10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 *3 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {9,S} + +C10H9-9 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *2 C u0 p0 c0 {1,S} {10,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {9,S} +5 C u0 p0 c0 {3,B} {7,B} {16,S} +6 C u0 p0 c0 {4,B} {8,B} {15,S} +7 C u0 p0 c0 {5,B} {8,B} {17,S} +8 C u0 p0 c0 {6,B} {7,B} {18,S} +9 C u0 p0 c0 {4,S} {10,D} {19,S} +10 *1 C u1 p0 c0 {2,S} {9,D} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 *3 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} + +C10H9-8 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {5,B} {11,S} +3 C u0 p0 c0 {1,B} {7,B} {15,S} +4 C u0 p0 c0 {1,S} {8,D} {16,S} +5 C u0 p0 c0 {2,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {3,B} {6,B} {14,S} +8 *2 C u0 p0 c0 {4,D} {10,S} {17,S} +9 C u0 p0 c0 {10,D} {18,S} {19,S} +10 *1 C u1 p0 c0 {8,S} {9,D} 11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 *3 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} + +C9H9-21 +multiplicity 2 +1 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {3,B} {7,B} {14,S} +6 C u0 p0 c0 {4,B} {7,B} {15,S} +7 C u0 p0 c0 {5,B} {6,B} {16,S} +8 *2 C u0 p0 c0 {9,D} {17,S} {18,S} +9 *1 C u1 p0 c0 {1,S} {8,D} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 *3 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} + +C9H9-20 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *4 C u0 p0 c0 {1,S} {4,B} {9,B} +3 *2 C u0 p0 c0 {1,S} {8,D} {12,S} +4 C u0 p0 c0 {2,B} {5,B} {13,S} +5 C u0 p0 c0 {4,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {15,S} +7 C u0 p0 c0 {6,B} {9,B} {16,S} +8 C u0 p0 c0 {3,D} {17,S} {18,S} +9 *1 C u1 p0 c0 {2,B} {7,B} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 *3 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} + +C:C([CH2])CCCC +multiplicity 2 +1 C u0 p0 c0 {2,D} {10,S} {11,S} +2 *5 C u0 p0 c0 {1,D} {3,S} {6,S} +3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *7 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} +7 *6 C u0 p0 c0 {6,S} {8,S} {14,S} {15,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {16,S} {17,S} +9 *1 C u0 p0 c0 {8,S} {18,S} {19,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} + +CCCCCC[CH2]-2 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +3 *8 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} +4 *7 C u0 p0 c0 {3,S} {5,S} {17,S} {18,S} +5 *6 C u0 p0 c0 {4,S} {6,S} {19,S} {20,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {21,S} {22,S} +7 *1 C u1 p0 c0 {6,S} {8,S} {9,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} + +C:C([CH2])C:CC +multiplicity 2 +1 C u0 p0 c0 {2,D} {9,S} {10,S} +2 *4 C u0 p0 c0 {1,D} {3,S} {6,S} +3 *1 C u1 p0 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *6 C u0 p0 c0 {2,S} {7,D} {11,S} +7 *5 C u0 p0 c0 {6,D} {8,S} {12,S} +8 *2 C u0 p0 c0 {7,S} {13,S} {14,S} {15,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 *3 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} + +[CH2]C:CCCC +multiplicity 2 +1 *2 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *5 C u0 p0 c0 {1,S} {5,D} {9,S} +5 *7 C u0 p0 c0 {4,D} {6,S} {10,S} +6 *6 C u0 p0 c0 {5,S} {7,S} {11,S} {12,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {13,S} {14,S} +8 *1 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 *3 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} + +C7H7-12 +multiplicity 2 +1 *2 C u0 p0 c0 {4,D} {8,S} {9,S} +2 C u0 p0 c0 {3,D} {5,S} {11,S} +3 C u0 p0 c0 {2,D} {6,S} {13,S} +4 *5 C u0 p0 c0 {1,D} {7,S} {14,S} +5 *1 C u1 p0 c0 {2,S} {7,S} {10,S} +6 C u0 p0 c0 {3,S} {7,D} {12,S} +7 *4 C u0 p0 c0 {4,S} {5,S} {6,D} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} + +C7H9-14 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {2,S} {6,D} {12,S} +5 C u0 p0 c0 {3,D} {6,S} {13,S} +6 C u0 p0 c0 {4,D} {5,S} {14,S} +7 *1 C u1 p0 c0 {1,S} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 *3 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {6,S} -16 *3 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} -C9H9-27 +C7H9-15 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {10,S} -2 C u0 p0 c0 {1,S} {3,S} {6,S} {11,S} -3 C u0 p0 c0 {2,S} {8,D} {12,S} -4 C u0 p0 c0 {1,S} {9,D} {13,S} -5 *1 C u1 p0 c0 {1,S} {7,S} {14,S} +1 *4 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {9,S} +3 *2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +5 *1 C u1 p0 c0 {1,S} {2,S} {14,S} 6 C u0 p0 c0 {2,S} {7,D} {15,S} -7 C u0 p0 c0 {5,S} {6,D} {18,S} -8 C u0 p0 c0 {3,D} {9,S} {16,S} -9 C u0 p0 c0 {4,D} {8,S} {17,S} -10 *3 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} +7 C u0 p0 c0 {1,S} {6,D} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 *3 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} -C9H9-28 +C7H9-16 multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {5,S} {10,S} -2 *2 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} -3 *1 C u1 p0 c0 {1,S} {2,S} {7,S} -4 C u0 p0 c0 {1,S} {6,D} {14,S} -5 C u0 p0 c0 {1,S} {8,D} {13,S} -6 C u0 p0 c0 {2,S} {4,D} {15,S} -7 C u0 p0 c0 {3,S} {9,D} {16,S} -8 C u0 p0 c0 {5,D} {9,S} {17,S} -9 C u0 p0 c0 {7,D} {8,S} {18,S} -10 H u0 p0 c0 {1,S} -11 *3 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {4,S} +1 C u0 p0 c0 {3,S} {4,S} {6,S} {8,S} +2 *4 C u0 p0 c0 {3,S} {5,S} {7,S} {9,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +5 *1 C u1 p0 c0 {2,S} {4,S} {14,S} +6 C u0 p0 c0 {1,S} {7,D} {15,S} +7 C u0 p0 c0 {2,S} {6,D} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 *3 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -C9H9-29 +C7H9-17 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} -2 C u0 p0 c0 {1,S} {5,S} {6,S} {11,S} -3 C u0 p0 c0 {1,S} {9,S} {12,S} {13,S} -4 C u0 p0 c0 {1,S} {8,D} {15,S} -5 C u0 p0 c0 {2,S} {7,D} {14,S} -6 *2 C u0 p0 c0 {2,S} {9,D} {18,S} -7 C u0 p0 c0 {5,D} {8,S} {16,S} -8 C u0 p0 c0 {4,D} {7,S} {17,S} -9 *1 C u1 p0 c0 {3,S} {6,D} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} +1 *4 C u0 p0 c0 {2,S} {4,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +4 *2 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {6,S} {7,D} +6 *1 C u1 p0 c0 {1,S} {5,S} {15,S} +7 C u0 p0 c0 {4,S} {5,D} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 *3 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 *3 H u0 p0 c0 {6,S} -C9H9-30 +C7H9-10 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} -2 C u0 p0 c0 {1,S} {5,S} {9,S} {11,S} -3 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} -4 C u0 p0 c0 {1,S} {8,D} {15,S} -5 C u0 p0 c0 {2,S} {7,D} {14,S} -6 *2 C u0 p0 c0 {3,S} {9,D} {18,S} -7 C u0 p0 c0 {5,D} {8,S} {16,S} -8 C u0 p0 c0 {4,D} {7,S} {17,S} -9 *1 C u1 p0 c0 {2,S} {6,D} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {4,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *1 C u1 p0 c0 {1,S} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {5,D} {12,S} +5 C u0 p0 c0 {3,S} {4,D} {13,S} +6 C u0 p0 c0 {3,S} {7,D} {14,S} +7 C u0 p0 c0 {6,D} {15,S} {16,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 *3 H u0 p0 c0 {6,S} -C9H9-31 +C7H9-11 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} -2 *2 C u0 p0 c0 {1,S} {5,S} {9,S} {11,S} -3 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} -4 C u0 p0 c0 {1,S} {8,D} {15,S} -5 C u0 p0 c0 {2,S} {7,D} {14,S} -6 C u0 p0 c0 {3,S} {9,D} {18,S} -7 C u0 p0 c0 {5,D} {8,S} {16,S} -8 C u0 p0 c0 {4,D} {7,S} {17,S} -9 *1 C u1 p0 c0 {2,S} {6,D} -10 H u0 p0 c0 {1,S} -11 *3 H u0 p0 c0 {2,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 *1 C u1 p0 c0 {1,S} {6,S} {12,S} +4 C u0 p0 c0 {2,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {7,S} {14,S} +6 C u0 p0 c0 {3,S} {7,D} {15,S} +7 C u0 p0 c0 {5,S} {6,D} {16,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {6,S} -C9H9-32 +C7H9-12 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} -2 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} -3 *1 C u1 p0 c0 {1,S} {6,S} {7,S} -4 C u0 p0 c0 {1,S} {8,D} {13,S} -5 C u0 p0 c0 {2,S} {6,D} {14,S} -6 *2 C u0 p0 c0 {3,S} {5,D} {15,S} -7 C u0 p0 c0 {3,S} {9,D} {16,S} -8 C u0 p0 c0 {4,D} {9,S} {18,S} -9 C u0 p0 c0 {7,D} {8,S} {17,S} +1 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} +2 *2 C u0 p0 c0 {3,S} {5,S} {8,S} {11,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {12,S} +4 C u0 p0 c0 {1,S} {6,D} {13,S} +5 C u0 p0 c0 {2,S} {7,D} {14,S} +6 C u0 p0 c0 {4,D} {7,S} {15,S} +7 C u0 p0 c0 {5,D} {6,S} {16,S} +8 *3 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} -15 *3 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {8,S} - -C:CC[CH2] -multiplicity 2 -1 C u0 p0 c0 {2,D} {7,S} {8,S} -2 C u0 p0 c0 {1,D} {3,S} {9,S} -3 *2 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -4 *1 C u1 p0 c0 {3,S} {5,S} {6,S} -5 H u0 p0 c0 {4,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 *3 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} - -C:C[CH]C -multiplicity 2 -1 C u0 p0 c0 {2,D} {6,S} {7,S} -2 C u0 p0 c0 {1,D} {3,S} {8,S} -3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 *1 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 *3 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} -C:CCC[CH2] +C7H9-13 multiplicity 2 -1 C u0 p0 c0 {2,D} {8,S} {9,S} -2 C u0 p0 c0 {1,D} {3,S} {10,S} -3 *2 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -4 *4 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} -5 *1 C u1 p0 c0 {4,S} {6,S} {7,S} -6 H u0 p0 c0 {5,S} -7 H u0 p0 c0 {5,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 *3 H u0 p0 c0 {3,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 *1 C u1 p0 c0 {1,S} {6,S} {12,S} +4 C u0 p0 c0 {1,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {7,S} {14,S} +6 C u0 p0 c0 {3,S} {7,D} {15,S} +7 C u0 p0 c0 {5,S} {6,D} {16,S} +8 H u0 p0 c0 {1,S} +9 *3 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} -C:C[CH]CC +S1C4b multiplicity 2 -1 C u0 p0 c0 {2,D} {7,S} {8,S} -2 C u0 p0 c0 {1,D} {3,S} {9,S} -3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 *4 C u0 p0 c0 {3,S} {6,S} {10,S} {11,S} -6 *1 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +1 *1 C u1 p0 c0 {2,S} {7,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 *6 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +4 *5 C u0 p0 c0 {3,S} {5,D} {6,S} +5 O u0 p2 c0 {4,D} +6 *2 O u0 p2 c0 {4,S} {13,S} 7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} -12 *3 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 *3 H u0 p0 c0 {6,S} -C:CCCC[CH2] +[CH2]C multiplicity 2 -1 C u0 p0 c0 {2,D} {9,S} {10,S} -2 C u0 p0 c0 {1,D} {3,S} {11,S} -3 *2 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} -4 *5 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} -5 *4 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} -6 *1 C u1 p0 c0 {5,S} {7,S} {8,S} -7 H u0 p0 c0 {6,S} -8 H u0 p0 c0 {6,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 *3 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} +1 *2 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 *3 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} -C:C[CH]CCC +C7H9-18 multiplicity 2 -1 C u0 p0 c0 {2,D} {8,S} {9,S} -2 C u0 p0 c0 {1,D} {3,S} {10,S} -3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 *5 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} -6 *4 C u0 p0 c0 {5,S} {7,S} {13,S} {14,S} -7 *1 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *2 C u0 p0 c0 {1,S} {5,S} {11,S} {14,S} +4 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {4,S} {7,D} +6 *1 C u1 p0 c0 {1,S} {7,S} {15,S} +7 C u0 p0 c0 {5,D} {6,S} {16,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} +11 *3 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C7H9-19 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {6,S} {7,D} +4 *1 C u1 p0 c0 {1,S} {3,S} {12,S} +5 C u0 p0 c0 {1,S} {6,D} {13,S} +6 C u0 p0 c0 {3,S} {5,D} {14,S} +7 C u0 p0 c0 {3,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 *3 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} -15 *3 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {7,S} -C:CCCCC[CH2] +C[CH]CCCCC multiplicity 2 -1 C u0 p0 c0 {2,D} {10,S} {11,S} -2 C u0 p0 c0 {1,D} {3,S} {12,S} -3 *2 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} -4 *5 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} -5 *6 C u0 p0 c0 {4,S} {6,S} {17,S} {18,S} -6 *4 C u0 p0 c0 {5,S} {7,S} {19,S} {20,S} -7 *1 C u1 p0 c0 {6,S} {8,S} {9,S} -8 H u0 p0 c0 {7,S} -9 H u0 p0 c0 {7,S} +1 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +5 *7 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} +6 *6 C u0 p0 c0 {5,S} {7,S} {16,S} {17,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {18,S} {19,S} +8 *1 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 *3 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 *3 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} -C:C[CH]CCCC +C:C([CH2])CCCCC:C multiplicity 2 -1 C u0 p0 c0 {2,D} {9,S} {10,S} -2 C u0 p0 c0 {1,D} {3,S} {11,S} -3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} +1 C u0 p0 c0 {2,D} {12,S} {13,S} +2 *4 C u0 p0 c0 {1,D} {3,S} {6,S} +3 *1 C u1 p0 c0 {2,S} {4,S} {5,S} 4 H u0 p0 c0 {3,S} -5 *6 C u0 p0 c0 {3,S} {6,S} {12,S} {13,S} -6 *5 C u0 p0 c0 {5,S} {7,S} {14,S} {15,S} -7 *4 C u0 p0 c0 {6,S} {8,S} {16,S} {17,S} -8 *1 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} +5 H u0 p0 c0 {3,S} +6 *6 C u0 p0 c0 {2,S} {7,S} {14,S} {15,S} +7 *7 C u0 p0 c0 {6,S} {8,S} {16,S} {17,S} +8 *5 C u0 p0 c0 {7,S} {9,S} {18,S} {19,S} +9 *2 C u0 p0 c0 {8,S} {10,S} {20,S} {21,S} +10 C u0 p0 c0 {9,S} {11,D} {22,S} +11 C u0 p0 c0 {10,D} {23,S} {24,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} 14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {7,S} 17 H u0 p0 c0 {7,S} -18 *3 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} 19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {8,S} +20 *3 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {11,S} -C:CCCCCC[CH2] +CCCCCC[CH2]-1 multiplicity 2 -1 C u0 p0 c0 {2,D} {11,S} {12,S} -2 C u0 p0 c0 {1,D} {3,S} {13,S} -3 *2 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} -4 *5 C u0 p0 c0 {3,S} {5,S} {16,S} {17,S} -5 *7 C u0 p0 c0 {4,S} {6,S} {18,S} {19,S} -6 *6 C u0 p0 c0 {5,S} {7,S} {20,S} {21,S} -7 *4 C u0 p0 c0 {6,S} {8,S} {22,S} {23,S} -8 *1 C u1 p0 c0 {7,S} {9,S} {10,S} -9 H u0 p0 c0 {8,S} -10 H u0 p0 c0 {8,S} +1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} +4 *7 C u0 p0 c0 {3,S} {5,S} {17,S} {18,S} +5 *6 C u0 p0 c0 {4,S} {6,S} {19,S} {20,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {21,S} {22,S} +7 *1 C u1 p0 c0 {6,S} {8,S} {9,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 *3 H u0 p0 c0 {3,S} +13 *3 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} 15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {3,S} 17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {4,S} 19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {5,S} 21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {6,S} -C:C[CH]CCCCC +C:C[CH]CCC:CC multiplicity 2 1 C u0 p0 c0 {2,D} {10,S} {11,S} 2 C u0 p0 c0 {1,D} {3,S} {12,S} @@ -3562,177 +3906,75 @@ multiplicity 2 4 H u0 p0 c0 {3,S} 5 *5 C u0 p0 c0 {3,S} {6,S} {13,S} {14,S} 6 *7 C u0 p0 c0 {5,S} {7,S} {15,S} {16,S} -7 *6 C u0 p0 c0 {6,S} {8,S} {17,S} {18,S} -8 *4 C u0 p0 c0 {7,S} {9,S} {19,S} {20,S} -9 *1 C u0 p0 c0 {8,S} {21,S} {22,S} {23,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {8,S} -21 *3 H u0 p0 c0 {9,S} -22 H u0 p0 c0 {9,S} -23 H u0 p0 c0 {9,S} - -C:C(C)C[CH2] -multiplicity 2 -1 C u0 p0 c0 {2,D} {8,S} {9,S} -2 *5 C u0 p0 c0 {1,D} {3,S} {4,S} -3 *2 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -4 *4 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} -5 *1 C u1 p0 c0 {4,S} {6,S} {7,S} -6 H u0 p0 c0 {5,S} -7 H u0 p0 c0 {5,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 *3 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} - -C:C([CH2])CC -multiplicity 2 -1 C u0 p0 c0 {2,D} {8,S} {9,S} -2 *5 C u0 p0 c0 {1,D} {3,S} {6,S} -3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} -6 *4 C u0 p0 c0 {2,S} {7,S} {10,S} {11,S} -7 *1 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {6,S} -12 *3 H u0 p0 c0 {7,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} - -C:C(C)CC[CH2] -multiplicity 2 -1 C u0 p0 c0 {2,D} {9,S} {10,S} -2 *5 C u0 p0 c0 {1,D} {3,S} {4,S} -3 *2 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} -4 *6 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} -5 *4 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} -6 *1 C u1 p0 c0 {5,S} {7,S} {8,S} -7 H u0 p0 c0 {6,S} -8 H u0 p0 c0 {6,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 *3 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} - -C:C([CH2])CCC -multiplicity 2 -1 C u0 p0 c0 {2,D} {9,S} {10,S} -2 *5 C u0 p0 c0 {1,D} {3,S} {6,S} -3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} -6 *6 C u0 p0 c0 {2,S} {7,S} {11,S} {12,S} -7 *4 C u0 p0 c0 {6,S} {8,S} {13,S} {14,S} -8 *1 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} -15 *3 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {8,S} +7 *6 C u0 p0 c0 {6,S} {8,D} {17,S} +8 *4 C u0 p0 c0 {7,D} {9,S} {18,S} +9 *1 C u0 p0 c0 {8,S} {19,S} {20,S} {21,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 *3 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {9,S} -C:C(C)CCC[CH2] +C10H11-19 multiplicity 2 -1 C u0 p0 c0 {2,D} {10,S} {11,S} -2 *5 C u0 p0 c0 {1,D} {3,S} {4,S} -3 *2 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} -4 *7 C u0 p0 c0 {2,S} {5,S} {15,S} {16,S} -5 *6 C u0 p0 c0 {4,S} {6,S} {17,S} {18,S} -6 *4 C u0 p0 c0 {5,S} {7,S} {19,S} {20,S} -7 *1 C u1 p0 c0 {6,S} {8,S} {9,S} -8 H u0 p0 c0 {7,S} -9 H u0 p0 c0 {7,S} -10 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {7,D} {8,S} +5 C u0 p0 c0 {1,S} {10,D} {17,S} +6 *1 C u1 p0 c0 {2,S} {9,S} {16,S} +7 C u0 p0 c0 {4,D} {10,S} {19,S} +8 C u0 p0 c0 {4,S} {9,D} {18,S} +9 C u0 p0 c0 {6,S} {8,D} {21,S} +10 C u0 p0 c0 {5,D} {7,S} {20,S} 11 H u0 p0 c0 {1,S} -12 *3 H u0 p0 c0 {3,S} +12 *3 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {9,S} -C:C([CH2])CCCC +C:C[CH]C multiplicity 2 -1 C u0 p0 c0 {2,D} {10,S} {11,S} -2 *5 C u0 p0 c0 {1,D} {3,S} {6,S} +1 C u0 p0 c0 {2,D} {6,S} {7,S} +2 C u0 p0 c0 {1,D} {3,S} {8,S} 3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} 4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} -6 *7 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} -7 *6 C u0 p0 c0 {6,S} {8,S} {14,S} {15,S} -8 *4 C u0 p0 c0 {7,S} {9,S} {16,S} {17,S} -9 *1 C u0 p0 c0 {8,S} {18,S} {19,S} {20,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {9,S} +5 *1 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 *3 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} -CC:CC[CH2] +C6H7-4 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 *5 C u0 p0 c0 {1,S} {3,D} {11,S} -3 *6 C u0 p0 c0 {2,D} {4,S} {12,S} -4 *4 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} -5 *1 C u1 p0 c0 {4,S} {6,S} {7,S} -6 H u0 p0 c0 {5,S} -7 H u0 p0 c0 {5,S} -8 *3 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 *1 C u1 p0 c0 {2,S} {6,S} {11,S} +4 C u0 p0 c0 {2,D} {5,S} {12,S} +5 C u0 p0 c0 {4,S} {6,D} {13,S} +6 *2 C u0 p0 c0 {3,S} {5,D} {10,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} - -[CH2]C:CCC -multiplicity 2 -1 *2 C u1 p0 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 *5 C u0 p0 c0 {1,S} {5,D} {8,S} -5 *6 C u0 p0 c0 {4,D} {6,S} {9,S} -6 *4 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} -7 *1 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {7,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} +10 *3 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} CC:CCC[CH2] multiplicity 2 @@ -3754,161 +3996,202 @@ multiplicity 2 16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {5,S} -[CH2]C:CCCC +C:C(C)CC:C[CH2] multiplicity 2 -1 *2 C u1 p0 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 *5 C u0 p0 c0 {1,S} {5,D} {9,S} -5 *7 C u0 p0 c0 {4,D} {6,S} {10,S} -6 *6 C u0 p0 c0 {5,S} {7,S} {11,S} {12,S} -7 *4 C u0 p0 c0 {6,S} {8,S} {13,S} {14,S} -8 *1 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} -15 *3 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {8,S} +1 C u0 p0 c0 {2,D} {10,S} {11,S} +2 *4 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +4 *6 C u0 p0 c0 {2,S} {5,S} {15,S} {16,S} +5 *7 C u0 p0 c0 {4,S} {6,D} {17,S} +6 *5 C u0 p0 c0 {5,D} {7,S} {18,S} +7 *2 C u1 p0 c0 {6,S} {8,S} {9,S} +8 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 *3 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} -C:C([CH2])CC:C +C4H5-3 multiplicity 2 -1 C u0 p0 c0 {2,D} {9,S} {10,S} -2 *4 C u0 p0 c0 {1,D} {3,S} {6,S} -3 *1 C u1 p0 c0 {2,S} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} -6 *2 C u0 p0 c0 {2,S} {7,S} {11,S} {12,S} -7 C u0 p0 c0 {6,S} {8,D} {13,S} -8 C u0 p0 c0 {7,D} {14,S} {15,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 *3 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {8,S} -15 H u0 p0 c0 {8,S} +1 *2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,D} {8,S} {9,S} +3 *1 C u1 p0 c0 {1,S} {4,D} +4 C u0 p0 c0 {2,D} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} -C:C(C)[CH]C:C +C4H5-2 multiplicity 2 -1 C u0 p0 c0 {2,D} {8,S} {9,S} -2 *4 C u0 p0 c0 {1,D} {3,S} {4,S} -3 *1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -4 *2 C u1 p0 c0 {2,S} {5,S} {6,S} -5 H u0 p0 c0 {4,S} -6 C u0 p0 c0 {4,S} {7,D} {13,S} -7 C u0 p0 c0 {6,D} {14,S} {15,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 *3 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} +1 *4 C u0 p0 c0 {2,S} {4,D} {5,S} +2 *1 C u1 p0 c0 {1,S} {6,S} {7,S} +3 *2 C u0 p0 c0 {4,D} {8,S} {9,S} +4 *5 C u0 p0 c0 {1,D} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *3 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C9H9-30 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {11,S} +3 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {8,D} {15,S} +5 C u0 p0 c0 {2,S} {7,D} {14,S} +6 *2 C u0 p0 c0 {3,S} {9,D} {18,S} +7 C u0 p0 c0 {5,D} {8,S} {16,S} +8 C u0 p0 c0 {4,D} {7,S} {17,S} +9 *1 C u1 p0 c0 {2,S} {6,D} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 *3 H u0 p0 c0 {6,S} -C:CCC:C[CH2] +C9H9-31 multiplicity 2 -1 C u0 p0 c0 {2,D} {9,S} {10,S} -2 C u0 p0 c0 {1,D} {3,S} {11,S} -3 *2 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} -4 *5 C u0 p0 c0 {3,S} {5,D} {14,S} -5 *4 C u0 p0 c0 {4,D} {6,S} {15,S} -6 *1 C u1 p0 c0 {5,S} {7,S} {8,S} -7 H u0 p0 c0 {6,S} -8 H u0 p0 c0 {6,S} -9 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 *2 C u0 p0 c0 {1,S} {5,S} {9,S} {11,S} +3 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {8,D} {15,S} +5 C u0 p0 c0 {2,S} {7,D} {14,S} +6 C u0 p0 c0 {3,S} {9,D} {18,S} +7 C u0 p0 c0 {5,D} {8,S} {16,S} +8 C u0 p0 c0 {4,D} {7,S} {17,S} +9 *1 C u1 p0 c0 {2,S} {6,D} +10 H u0 p0 c0 {1,S} +11 *3 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {6,S} + +C9H9-32 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 *1 C u1 p0 c0 {1,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {8,D} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 *2 C u0 p0 c0 {3,S} {5,D} {15,S} +7 C u0 p0 c0 {3,S} {9,D} {16,S} +8 C u0 p0 c0 {4,D} {9,S} {18,S} +9 C u0 p0 c0 {7,D} {8,S} {17,S} 10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {2,S} -12 *3 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 *3 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {8,S} -C:C[CH]C:CC +C4H5-6 multiplicity 2 -1 C u0 p0 c0 {2,D} {8,S} {9,S} -2 C u0 p0 c0 {1,D} {3,S} {10,S} -3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 *5 C u0 p0 c0 {3,S} {6,D} {11,S} -6 *4 C u0 p0 c0 {5,D} {7,S} {12,S} -7 *1 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} -13 *3 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {7,S} +1 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {9,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} -C:C([CH2])C:CC +CCCC[CH2] multiplicity 2 -1 C u0 p0 c0 {2,D} {9,S} {10,S} -2 *4 C u0 p0 c0 {1,D} {3,S} {6,S} -3 *1 C u1 p0 c0 {2,S} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} -6 *6 C u0 p0 c0 {2,S} {7,D} {11,S} -7 *5 C u0 p0 c0 {6,D} {8,S} {12,S} -8 *2 C u0 p0 c0 {7,S} {13,S} {14,S} {15,S} +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +3 *2 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +4 *4 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} +5 *1 C u1 p0 c0 {4,S} {6,S} {7,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {7,S} -13 *3 H u0 p0 c0 {8,S} -14 H u0 p0 c0 {8,S} -15 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 *3 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} -C:C(C)C:C[CH2] +C10H7 multiplicity 2 -1 C u0 p0 c0 {2,D} {9,S} {10,S} -2 *4 C u0 p0 c0 {1,D} {3,S} {4,S} -3 *1 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} -4 *6 C u0 p0 c0 {2,S} {5,D} {14,S} -5 *5 C u0 p0 c0 {4,D} {6,S} {15,S} -6 *2 C u1 p0 c0 {5,S} {7,S} {8,S} -7 H u0 p0 c0 {6,S} -8 H u0 p0 c0 {6,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 *3 H u0 p0 c0 {3,S} +1 C u0 p0 c0 {2,B} {3,B} {4,B} +2 C u0 p0 c0 {1,B} {5,B} {10,B} +3 C u0 p0 c0 {1,B} {8,B} {12,S} +4 C u0 p0 c0 {1,B} {7,B} {16,S} +5 C u0 p0 c0 {2,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 C u0 p0 c0 {3,B} {9,B} {11,S} +9 *2 C u0 p0 c0 {8,B} {10,B} {17,S} +10 *1 C u1 p0 c0 {2,B} {9,B} +11 H u0 p0 c0 {8,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} - -C:C(C)[CH2] -multiplicity 2 -1 C u0 p0 c0 {2,D} {7,S} {8,S} -2 *4 C u0 p0 c0 {1,D} {3,S} {4,S} -3 *2 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -4 *1 C u1 p0 c0 {2,S} {5,S} {6,S} -5 H u0 p0 c0 {4,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 *3 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 *3 H u0 p0 c0 {9,S} -C:C([CH2])C +C:C[CH]CC multiplicity 2 1 C u0 p0 c0 {2,D} {7,S} {8,S} -2 *4 C u0 p0 c0 {1,D} {3,S} {6,S} +2 C u0 p0 c0 {1,D} {3,S} {9,S} 3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} 4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} -6 *1 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 *4 C u0 p0 c0 {3,S} {6,S} {10,S} {11,S} +6 *1 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} 7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} -9 *3 H u0 p0 c0 {6,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 *3 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +C9H9 +multiplicity 2 +1 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {3,B} {4,B} {8,S} +3 C u0 p0 c0 {2,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {15,S} +7 C u0 p0 c0 {4,B} {6,B} {17,S} +8 *2 C u0 p0 c0 {2,S} {9,D} {18,S} +9 *1 C u1 p0 c0 {1,S} {8,D} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 *3 H u0 p0 c0 {8,S} C:C([CH2])CCC:C multiplicity 2 @@ -3931,776 +4214,624 @@ multiplicity 2 17 H u0 p0 c0 {9,S} 18 H u0 p0 c0 {9,S} -C:C(C)C[CH]C:C +CCCCCCC[CH2]-1 multiplicity 2 -1 C u0 p0 c0 {2,D} {9,S} {10,S} -2 *4 C u0 p0 c0 {1,D} {3,S} {4,S} -3 *1 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} -5 *2 C u1 p0 c0 {4,S} {6,S} {7,S} -6 H u0 p0 c0 {5,S} -7 C u0 p0 c0 {5,S} {8,D} {16,S} -8 C u0 p0 c0 {7,D} {17,S} {18,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 *3 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} +1 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} +3 C u0 p0 c0 {2,S} {4,S} {16,S} {17,S} +4 C u0 p0 c0 {3,S} {5,S} {18,S} {19,S} +5 *2 C u0 p0 c0 {4,S} {6,S} {20,S} {21,S} +6 *5 C u0 p0 c0 {5,S} {7,S} {22,S} {23,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {24,S} {25,S} +8 *1 C u1 p0 c0 {7,S} {9,S} {10,S} +9 H u0 p0 c0 {8,S} +10 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 *3 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} -C:C([CH2])CCCC:C +C10H9 multiplicity 2 -1 C u0 p0 c0 {2,D} {11,S} {12,S} -2 *4 C u0 p0 c0 {1,D} {3,S} {6,S} -3 *1 C u1 p0 c0 {2,S} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} -6 *6 C u0 p0 c0 {2,S} {7,S} {13,S} {14,S} -7 *5 C u0 p0 c0 {6,S} {8,S} {15,S} {16,S} -8 *2 C u0 p0 c0 {7,S} {9,S} {17,S} {18,S} -9 C u0 p0 c0 {8,S} {10,D} {19,S} -10 C u0 p0 c0 {9,D} {20,S} {21,S} +1 *4 C u0 p0 c0 {2,S} {8,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {3,B} {4,B} +3 *2 C u0 p0 c0 {2,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {7,B} {17,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {15,S} +7 C u0 p0 c0 {4,B} {6,B} {16,S} +8 *1 C u1 p0 c0 {1,S} {9,S} {18,S} +9 C u0 p0 c0 {8,S} {10,T} +10 C u0 p0 c0 {9,T} {19,S} 11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {6,S} +13 *3 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {10,S} + +C[CH2] +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} + +C7H9-21 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {5,S} {7,D} +4 *1 C u1 p0 c0 {1,S} {6,S} {12,S} +5 C u0 p0 c0 {3,S} {6,D} {13,S} +6 C u0 p0 c0 {4,S} {5,D} {14,S} +7 C u0 p0 c0 {3,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 *3 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {7,S} -17 *3 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {10,S} -C:C(C)CC[CH]C:C +C7H9-20 multiplicity 2 -1 C u0 p0 c0 {2,D} {10,S} {11,S} -2 *4 C u0 p0 c0 {1,D} {3,S} {4,S} -3 *1 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} -4 *6 C u0 p0 c0 {2,S} {5,S} {15,S} {16,S} -5 *5 C u0 p0 c0 {4,S} {6,S} {17,S} {18,S} -6 *2 C u1 p0 c0 {5,S} {7,S} {8,S} -7 H u0 p0 c0 {6,S} -8 C u0 p0 c0 {6,S} {9,D} {19,S} -9 C u0 p0 c0 {8,D} {20,S} {21,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 *3 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {9,S} +1 *4 C u0 p0 c0 {2,S} {4,S} {6,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {5,S} {7,D} +4 C u0 p0 c0 {1,S} {5,D} {11,S} +5 C u0 p0 c0 {3,S} {4,D} {12,S} +6 *1 C u1 p0 c0 {1,S} {13,S} {14,S} +7 C u0 p0 c0 {3,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 *3 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} -C:C([CH2])CCCCC:C +C7H9-22 multiplicity 2 -1 C u0 p0 c0 {2,D} {12,S} {13,S} -2 *4 C u0 p0 c0 {1,D} {3,S} {6,S} -3 *1 C u1 p0 c0 {2,S} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} -6 *6 C u0 p0 c0 {2,S} {7,S} {14,S} {15,S} -7 *7 C u0 p0 c0 {6,S} {8,S} {16,S} {17,S} -8 *5 C u0 p0 c0 {7,S} {9,S} {18,S} {19,S} -9 *2 C u0 p0 c0 {8,S} {10,S} {20,S} {21,S} -10 C u0 p0 c0 {9,S} {11,D} {22,S} -11 C u0 p0 c0 {10,D} {23,S} {24,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,S} {7,D} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {3,S} {4,D} {12,S} +6 *1 C u1 p0 c0 {1,S} {13,S} {14,S} +7 C u0 p0 c0 {3,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 *3 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {8,S} -20 *3 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {9,S} -22 H u0 p0 c0 {10,S} -23 H u0 p0 c0 {11,S} -24 H u0 p0 c0 {11,S} -C:C(C)CCC[CH]C:C +C9H9-8 multiplicity 2 -1 C u0 p0 c0 {2,D} {11,S} {12,S} -2 *4 C u0 p0 c0 {1,D} {3,S} {4,S} -3 *1 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} -4 *6 C u0 p0 c0 {2,S} {5,S} {16,S} {17,S} -5 *7 C u0 p0 c0 {4,S} {6,S} {18,S} {19,S} -6 *5 C u0 p0 c0 {5,S} {7,S} {20,S} {21,S} -7 *2 C u1 p0 c0 {6,S} {8,S} {9,S} -8 H u0 p0 c0 {7,S} -9 C u0 p0 c0 {7,S} {10,D} {22,S} -10 C u0 p0 c0 {9,D} {23,S} {24,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 *3 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {9,S} -23 H u0 p0 c0 {10,S} -24 H u0 p0 c0 {10,S} +1 C u0 p0 c0 {2,S} {3,B} {4,B} +2 *4 C u0 p0 c0 {1,S} {8,S} {9,D} +3 C u0 p0 c0 {1,B} {5,B} {10,S} +4 C u0 p0 c0 {1,B} {7,B} {13,S} +5 C u0 p0 c0 {3,B} {6,B} {11,S} +6 C u0 p0 c0 {5,B} {7,B} {12,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} +8 *1 C u1 p0 c0 {2,S} {16,S} {17,S} +9 *2 C u0 p0 c0 {2,D} {15,S} {18,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} +15 *3 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} -CC:C[CH2] +C5H5 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 *5 C u0 p0 c0 {1,S} {3,D} {10,S} -3 *4 C u0 p0 c0 {2,D} {4,S} {11,S} -4 *1 C u1 p0 c0 {3,S} {5,S} {6,S} -5 H u0 p0 c0 {4,S} -6 H u0 p0 c0 {4,S} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} +1 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {8,S} +3 C u0 p0 c0 {2,D} {4,S} {9,S} +4 C u0 p0 c0 {3,S} {5,D} {10,S} +5 *1 C u1 p0 c0 {1,S} {4,D} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} -[CH2]C:CC +C4H5-8 multiplicity 2 -1 *2 C u1 p0 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 *5 C u0 p0 c0 {1,S} {5,D} {7,S} -5 *4 C u0 p0 c0 {4,D} {6,S} {8,S} -6 *1 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {5,S} -9 *3 H u0 p0 c0 {6,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {6,S} +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {6,S} {7,S} +3 *2 C u0 p0 c0 {4,D} {8,S} {9,S} +4 *1 C u1 p0 c0 {1,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *3 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} -C:CCCC:C[CH2] +C9H9-4 multiplicity 2 -1 C u0 p0 c0 {2,D} {10,S} {11,S} -2 C u0 p0 c0 {1,D} {3,S} {12,S} -3 *2 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} -4 *5 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} -5 *6 C u0 p0 c0 {4,S} {6,D} {17,S} -6 *4 C u0 p0 c0 {5,D} {7,S} {18,S} -7 *1 C u1 p0 c0 {6,S} {8,S} {9,S} -8 H u0 p0 c0 {7,S} -9 H u0 p0 c0 {7,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 *3 H u0 p0 c0 {3,S} +1 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {5,B} {11,S} +3 C u0 p0 c0 {1,B} {7,B} {14,S} +4 C u0 p0 c0 {1,S} {8,D} {16,S} +5 C u0 p0 c0 {2,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {3,B} {6,B} {15,S} +8 *2 C u0 p0 c0 {4,D} {9,S} {10,S} +9 *1 C u1 p0 c0 {8,S} {17,S} {18,S} +10 *3 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} - +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} -C:C[CH]CC:CC +C9H9-5 multiplicity 2 -1 C u0 p0 c0 {2,D} {9,S} {10,S} -2 C u0 p0 c0 {1,D} {3,S} {11,S} -3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 *5 C u0 p0 c0 {3,S} {6,S} {12,S} {13,S} -6 *6 C u0 p0 c0 {5,S} {7,D} {14,S} -7 *4 C u0 p0 c0 {6,D} {8,S} {15,S} -8 *1 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} -9 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {3,S} {4,B} {5,B} +3 *4 C u0 p0 c0 {1,S} {2,S} {9,D} +4 *2 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {2,B} {8,B} {16,S} +6 C u0 p0 c0 {4,B} {7,B} {14,S} +7 C u0 p0 c0 {6,B} {8,B} {15,S} +8 C u0 p0 c0 {5,B} {7,B} {17,S} +9 *1 C u1 p0 c0 {3,D} {18,S} 10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 *3 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {7,S} -16 *3 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} + +C9H9-6 +multiplicity 2 +1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {3,S} {8,D} +3 *4 C u0 p0 c0 {2,S} {4,B} {9,B} +4 C u0 p0 c0 {3,B} {5,B} {14,S} +5 C u0 p0 c0 {4,B} {6,B} {15,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {6,B} {9,B} {16,S} +8 *2 C u0 p0 c0 {2,D} {17,S} {18,S} +9 *1 C u1 p0 c0 {3,B} {7,B} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 *3 H u0 p0 c0 {8,S} 18 H u0 p0 c0 {8,S} -C:CCCCC:C[CH2] +C9H9-7 multiplicity 2 -1 C u0 p0 c0 {2,D} {11,S} {12,S} -2 C u0 p0 c0 {1,D} {3,S} {13,S} -3 *2 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} -4 *5 C u0 p0 c0 {3,S} {5,S} {16,S} {17,S} -5 *7 C u0 p0 c0 {4,S} {6,S} {18,S} {19,S} -6 *6 C u0 p0 c0 {5,S} {7,D} {20,S} -7 *4 C u0 p0 c0 {6,D} {8,S} {21,S} -8 *1 C u1 p0 c0 {7,S} {9,S} {10,S} -9 H u0 p0 c0 {8,S} -10 H u0 p0 c0 {8,S} +1 *2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {3,S} {4,B} {5,B} +3 *4 C u0 p0 c0 {1,S} {2,S} {9,D} +4 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {2,B} {8,B} {16,S} +6 C u0 p0 c0 {4,B} {7,B} {14,S} +7 C u0 p0 c0 {6,B} {8,B} {15,S} +8 C u0 p0 c0 {5,B} {7,B} {17,S} +9 *1 C u1 p0 c0 {3,D} {18,S} +10 *3 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 *3 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} -C:C[CH]CCC:CC +C4H5 multiplicity 2 -1 C u0 p0 c0 {2,D} {10,S} {11,S} -2 C u0 p0 c0 {1,D} {3,S} {12,S} -3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 *5 C u0 p0 c0 {3,S} {6,S} {13,S} {14,S} -6 *7 C u0 p0 c0 {5,S} {7,S} {15,S} {16,S} -7 *6 C u0 p0 c0 {6,S} {8,D} {17,S} -8 *4 C u0 p0 c0 {7,D} {9,S} {18,S} -9 *1 C u0 p0 c0 {8,S} {19,S} {20,S} {21,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} -19 *3 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {9,S} +1 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *5 C u0 p0 c0 {1,S} {3,D} {8,S} +3 *4 C u0 p0 c0 {2,D} {4,D} +4 *1 C u1 p0 c0 {3,D} {9,S} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} -C:C([CH2])CC:CC +C8H7 multiplicity 2 -1 C u0 p0 c0 {2,D} {10,S} {11,S} -2 *4 C u0 p0 c0 {1,D} {3,S} {6,S} -3 *1 C u1 p0 c0 {2,S} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} -6 *6 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} -7 *7 C u0 p0 c0 {6,S} {8,D} {14,S} -8 *5 C u0 p0 c0 {7,D} {9,S} {15,S} -9 *2 C u0 p0 c0 {8,S} {16,S} {17,S} {18,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} +1 *5 C u0 p0 c0 {2,B} {3,B} {7,S} +2 *2 C u0 p0 c0 {1,B} {6,B} {11,S} +3 C u0 p0 c0 {1,B} {4,B} {12,S} +4 C u0 p0 c0 {3,B} {5,B} {13,S} +5 C u0 p0 c0 {4,B} {6,B} {10,S} +6 C u0 p0 c0 {2,B} {5,B} {9,S} +7 *4 C u0 p0 c0 {1,S} {8,D} {14,S} +8 *1 C u1 p0 c0 {7,D} {15,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {5,S} +11 *3 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {7,S} 15 H u0 p0 c0 {8,S} -16 *3 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {9,S} -C:C(C)CC:C[CH2] +C9H9-2 multiplicity 2 -1 C u0 p0 c0 {2,D} {10,S} {11,S} -2 *4 C u0 p0 c0 {1,D} {3,S} {4,S} -3 *1 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} -4 *6 C u0 p0 c0 {2,S} {5,S} {15,S} {16,S} -5 *7 C u0 p0 c0 {4,S} {6,D} {17,S} -6 *5 C u0 p0 c0 {5,D} {7,S} {18,S} -7 *2 C u1 p0 c0 {6,S} {8,S} {9,S} -8 H u0 p0 c0 {7,S} -9 H u0 p0 c0 {7,S} +1 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {3,B} {4,B} {9,S} +3 C u0 p0 c0 {2,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {15,S} +7 C u0 p0 c0 {4,B} {6,B} {17,S} +8 *2 C u0 p0 c0 {1,S} {9,D} {18,S} +9 *1 C u1 p0 c0 {2,S} {8,D} 10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {1,S} -12 *3 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {1,S} 13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} - -C[CH2] -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 *3 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {7,S} +18 *3 H u0 p0 c0 {8,S} -[CH2]C +C9H9-3 multiplicity 2 -1 *2 C u1 p0 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} -5 *3 H u0 p0 c0 {4,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {4,S} +1 *2 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {3,B} {4,B} {8,S} +3 C u0 p0 c0 {2,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {15,S} +7 C u0 p0 c0 {4,B} {6,B} {17,S} +8 C u0 p0 c0 {2,S} {9,D} {18,S} +9 *1 C u1 p0 c0 {1,S} {8,D} +10 *3 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} -CCC[CH2]-1 +C7H9-6 multiplicity 2 -1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} -3 *2 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} -4 *1 C u1 p0 c0 {3,S} {5,S} {6,S} -5 H u0 p0 c0 {4,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {1,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 *1 C u1 p0 c0 {1,S} {4,S} {5,S} +4 C u0 p0 c0 {3,S} {6,D} {13,S} +5 C u0 p0 c0 {3,S} {7,D} {14,S} +6 C u0 p0 c0 {4,D} {7,S} {15,S} +7 C u0 p0 c0 {5,D} {6,S} {16,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} +10 *3 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {2,S} -12 *3 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} -CC[CH]C +C7H9-7 multiplicity 2 -1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} -3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 *1 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} +1 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {12,S} +4 C u0 p0 c0 {1,S} {6,D} {13,S} +5 C u0 p0 c0 {1,S} {7,D} {14,S} +6 C u0 p0 c0 {4,D} {7,S} {15,S} +7 C u0 p0 c0 {5,D} {6,S} {16,S} +8 *3 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} -11 *3 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} -CC[CH2] +C7H9-4 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -2 *4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} -3 *1 C u1 p0 c0 {2,S} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} -6 *3 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {3,S} {4,S} {6,S} {8,S} +2 *2 C u0 p0 c0 {3,S} {5,S} {9,S} {10,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {11,S} +4 C u0 p0 c0 {1,S} {5,D} {12,S} +5 C u0 p0 c0 {2,S} {4,D} {14,S} +6 C u0 p0 c0 {1,S} {7,D} {13,S} +7 C u0 p0 c0 {6,D} {15,S} {16,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} +9 *3 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} -[CH2]CC -multiplicity 2 -1 *2 C u1 p0 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 *4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} -5 *1 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {4,S} -8 *3 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {5,S} - -CCCC[CH2] +C7H9-5 multiplicity 2 -1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} -3 *2 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} -4 *4 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} -5 *1 C u1 p0 c0 {4,S} {6,S} {7,S} -6 H u0 p0 c0 {5,S} -7 H u0 p0 c0 {5,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 *3 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {3,D} {6,S} {13,S} +6 C u0 p0 c0 {4,D} {5,S} {14,S} +7 *1 C u1 p0 c0 {2,S} {15,S} {16,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} -CC[CH]CC +C7H9-2 multiplicity 2 -1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} -3 *2 C u1 p0 c0 {2,S} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 *4 C u0 p0 c0 {3,S} {6,S} {12,S} {13,S} -6 *1 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} -7 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {3,D} {6,S} {13,S} +6 C u0 p0 c0 {4,D} {5,S} {14,S} +7 *1 C u1 p0 c0 {2,S} {15,S} {16,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} +9 *3 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} -14 *3 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} -CCC[CH2]-2 +C7H9-3 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 *5 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} -3 *4 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} -4 *1 C u1 p0 c0 {3,S} {5,S} {6,S} -5 H u0 p0 c0 {4,S} -6 H u0 p0 c0 {4,S} -7 *3 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {6,D} {11,S} +4 *1 C u1 p0 c0 {2,S} {6,S} {12,S} +5 C u0 p0 c0 {1,S} {7,D} {13,S} +6 C u0 p0 c0 {3,D} {4,S} {14,S} +7 C u0 p0 c0 {5,D} {15,S} {16,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} +9 *3 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} -[CH2]CCC +C7H7-4 multiplicity 2 -1 *2 C u1 p0 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 *5 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} -5 *4 C u0 p0 c0 {4,S} {6,S} {9,S} {10,S} -6 *1 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {5,S} -11 *3 H u0 p0 c0 {6,S} +1 *1 C u1 p0 c0 {2,S} {3,S} {6,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 C u0 p0 c0 {2,D} {5,S} {10,S} +5 C u0 p0 c0 {3,D} {4,S} {11,S} +6 *4 C u0 p0 c0 {1,S} {7,D} {12,S} +7 *2 C u0 p0 c0 {6,D} {13,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} +13 *3 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} -CCCCCCC[CH2]-1 +C7H7-5 multiplicity 2 -1 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} -2 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} -3 C u0 p0 c0 {2,S} {4,S} {16,S} {17,S} -4 C u0 p0 c0 {3,S} {5,S} {18,S} {19,S} -5 *2 C u0 p0 c0 {4,S} {6,S} {20,S} {21,S} -6 *5 C u0 p0 c0 {5,S} {7,S} {22,S} {23,S} -7 *4 C u0 p0 c0 {6,S} {8,S} {24,S} {25,S} -8 *1 C u1 p0 c0 {7,S} {9,S} {10,S} -9 H u0 p0 c0 {8,S} -10 H u0 p0 c0 {8,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} -20 *3 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {6,S} -23 H u0 p0 c0 {6,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {7,S} +1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {4,D} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {2,D} {5,S} {11,S} +5 C u0 p0 c0 {3,D} {4,S} {12,S} +6 *2 C u0 p0 c0 {1,S} {7,D} {13,S} +7 *1 C u1 p0 c0 {6,D} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 *3 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} -CCCC[CH]CCC +C7H7-6 multiplicity 2 -1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -2 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} -3 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} -4 C u0 p0 c0 {3,S} {5,S} {17,S} {18,S} -5 *2 C u1 p0 c0 {4,S} {6,S} {7,S} -6 H u0 p0 c0 {5,S} -7 *5 C u0 p0 c0 {5,S} {8,S} {19,S} {20,S} -8 *4 C u0 p0 c0 {7,S} {9,S} {21,S} {22,S} -9 *1 C u0 p0 c0 {8,S} {23,S} {24,S} {25,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {8,S} -23 *3 H u0 p0 c0 {9,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {9,S} +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,D} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {2,D} {5,S} {11,S} +5 C u0 p0 c0 {3,D} {4,S} {12,S} +6 *2 C u0 p0 c0 {7,D} {13,S} {14,S} +7 *1 C u1 p0 c0 {1,S} {6,D} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 *3 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} -CCCC[CH2]-2 +C7H7-7 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 *5 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} -3 *6 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} -4 *4 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} -5 *1 C u1 p0 c0 {4,S} {6,S} {7,S} -6 H u0 p0 c0 {5,S} -7 H u0 p0 c0 {5,S} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} - +1 *1 C u1 p0 c0 {2,S} {3,S} {6,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 C u0 p0 c0 {2,D} {5,S} {10,S} +5 C u0 p0 c0 {3,D} {4,S} {11,S} +6 *2 C u0 p0 c0 {1,S} {7,D} {12,S} +7 C u0 p0 c0 {6,D} {13,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 *3 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} -[CH2]CCCC +C6H7-10 multiplicity 2 -1 *2 C u1 p0 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 *5 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} -5 *6 C u0 p0 c0 {4,S} {6,S} {10,S} {11,S} -6 *4 C u0 p0 c0 {5,S} {7,S} {12,S} {13,S} -7 *1 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {6,D} +3 *1 C u1 p0 c0 {1,S} {5,S} {9,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {3,S} {4,D} {10,S} +6 C u0 p0 c0 {2,D} {12,S} {13,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {6,S} 13 H u0 p0 c0 {6,S} -14 *3 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} - -CCCCC[CH2]-1 -multiplicity 2 -1 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} -4 *6 C u0 p0 c0 {3,S} {5,S} {16,S} {17,S} -5 *4 C u0 p0 c0 {4,S} {6,S} {18,S} {19,S} -6 *1 C u1 p0 c0 {5,S} {7,S} {8,S} -7 H u0 p0 c0 {6,S} -8 H u0 p0 c0 {6,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 *3 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {5,S} -C[CH]CCCC +C7H7-2 multiplicity 2 -1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {4,S} -3 H u0 p0 c0 {2,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} -5 *6 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} -6 *4 C u0 p0 c0 {5,S} {7,S} {15,S} {16,S} -7 *1 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {5,S} +4 C u0 p0 c0 {1,S} {6,D} {11,S} +5 C u0 p0 c0 {3,S} {7,D} {12,S} +6 C u0 p0 c0 {4,D} {7,S} {14,S} +7 C u0 p0 c0 {5,D} {6,S} {13,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} +9 *3 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 *3 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {6,S} -CCCCC[CH2]-2 +C7H7-3 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -2 *5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} -3 *7 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} -4 *6 C u0 p0 c0 {3,S} {5,S} {16,S} {17,S} -5 *4 C u0 p0 c0 {4,S} {6,S} {18,S} {19,S} -6 *1 C u1 p0 c0 {5,S} {7,S} {8,S} -7 H u0 p0 c0 {6,S} -8 H u0 p0 c0 {6,S} -9 *3 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {5,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {4,D} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {2,D} {5,S} {11,S} +5 C u0 p0 c0 {3,D} {4,S} {12,S} +6 *4 C u0 p0 c0 {1,S} {7,D} {13,S} +7 *1 C u1 p0 c0 {6,D} {14,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} -[CH2]CCCCC +[CH2]CC multiplicity 2 1 *2 C u1 p0 c0 {2,S} {3,S} {4,S} 2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} -4 *5 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} -5 *7 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} -6 *6 C u0 p0 c0 {5,S} {7,S} {13,S} {14,S} -7 *4 C u0 p0 c0 {6,S} {8,S} {15,S} {16,S} -8 *1 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} -17 *3 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {8,S} - -CCCCCC[CH2]-1 -multiplicity 2 -1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} -4 *7 C u0 p0 c0 {3,S} {5,S} {17,S} {18,S} -5 *6 C u0 p0 c0 {4,S} {6,S} {19,S} {20,S} -6 *4 C u0 p0 c0 {5,S} {7,S} {21,S} {22,S} -7 *1 C u1 p0 c0 {6,S} {8,S} {9,S} -8 H u0 p0 c0 {7,S} -9 H u0 p0 c0 {7,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 *3 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {6,S} +4 *4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 *1 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 *3 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} -C[CH]CCCCC +C:C(C)[CH]C:C multiplicity 2 -1 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {4,S} -3 H u0 p0 c0 {2,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} -5 *7 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} -6 *6 C u0 p0 c0 {5,S} {7,S} {16,S} {17,S} -7 *4 C u0 p0 c0 {6,S} {8,S} {18,S} {19,S} -8 *1 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +1 C u0 p0 c0 {2,D} {8,S} {9,S} +2 *4 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +4 *2 C u1 p0 c0 {2,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 C u0 p0 c0 {4,S} {7,D} {13,S} +7 C u0 p0 c0 {6,D} {14,S} {15,S} +8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} -20 *3 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {8,S} - -CCCCCC[CH2]-2 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -2 *5 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} -3 *8 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} -4 *7 C u0 p0 c0 {3,S} {5,S} {17,S} {18,S} -5 *6 C u0 p0 c0 {4,S} {6,S} {19,S} {20,S} -6 *4 C u0 p0 c0 {5,S} {7,S} {21,S} {22,S} -7 *1 C u1 p0 c0 {6,S} {8,S} {9,S} -8 H u0 p0 c0 {7,S} -9 H u0 p0 c0 {7,S} -10 *3 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {6,S} +10 *3 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} -[CH2]CCCCCC +[CH2]C:CC multiplicity 2 1 *2 C u1 p0 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 *5 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} -5 *8 C u0 p0 c0 {4,S} {6,S} {12,S} {13,S} -6 *7 C u0 p0 c0 {5,S} {7,S} {14,S} {15,S} -7 *6 C u0 p0 c0 {6,S} {8,S} {16,S} {17,S} -8 *4 C u0 p0 c0 {7,S} {9,S} {18,S} {19,S} -9 *1 C u0 p0 c0 {8,S} {20,S} {21,S} {22,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {8,S} -20 *3 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {9,S} -22 H u0 p0 c0 {9,S} - -CCCCCCC[CH2]-2 -multiplicity 2 -1 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {16,S} {17,S} -4 *8 C u0 p0 c0 {3,S} {5,S} {18,S} {19,S} -5 *7 C u0 p0 c0 {4,S} {6,S} {20,S} {21,S} -6 *6 C u0 p0 c0 {5,S} {7,S} {22,S} {23,S} -7 *4 C u0 p0 c0 {6,S} {8,S} {24,S} {25,S} -8 *1 C u1 p0 c0 {7,S} {9,S} {10,S} -9 H u0 p0 c0 {8,S} -10 H u0 p0 c0 {8,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 *3 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {6,S} -23 H u0 p0 c0 {6,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {7,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *5 C u0 p0 c0 {1,S} {5,D} {7,S} +5 *4 C u0 p0 c0 {4,D} {6,S} {8,S} +6 *1 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 *3 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} -C[CH]CCCCCC +C9H11-10 multiplicity 2 -1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {4,S} -3 H u0 p0 c0 {2,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} -5 *8 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} -6 *7 C u0 p0 c0 {5,S} {7,S} {17,S} {18,S} -7 *6 C u0 p0 c0 {6,S} {8,S} {19,S} {20,S} -8 *4 C u0 p0 c0 {7,S} {9,S} {21,S} {22,S} -9 *1 C u0 p0 c0 {8,S} {23,S} {24,S} {25,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} +1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 *4 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 *5 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {17,S} +5 *2 C u0 p0 c0 {3,B} {8,B} {14,S} +6 C u0 p0 c0 {4,B} {7,B} {16,S} +7 C u0 p0 c0 {6,B} {8,B} {15,S} +8 C u0 p0 c0 {5,B} {7,B} {18,S} +9 *1 C u1 p0 c0 {2,S} {19,S} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {8,S} -23 *3 H u0 p0 c0 {9,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {1,S} +14 *3 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} C3H3O2 multiplicity 2 @@ -4713,178 +4844,45 @@ multiplicity 2 7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {5,S} -C3H3O2-2 -multiplicity 2 -1 *2 O u0 p2 c0 {2,S} {6,S} -2 *5 O u0 p2 c0 {1,S} {5,S} -3 *1 C u1 p0 c0 {4,D} {7,S} -4 *4 C u0 p0 c0 {3,D} {5,D} -5 *6 C u0 p0 c0 {2,S} {4,D} {8,S} -6 *3 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {5,S} - -C4H5 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *5 C u0 p0 c0 {1,S} {3,D} {8,S} -3 *4 C u0 p0 c0 {2,D} {4,D} -4 *1 C u1 p0 c0 {3,D} {9,S} -5 *3 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {4,S} - -C4H5-2 -multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {4,D} {5,S} -2 *1 C u1 p0 c0 {1,S} {6,S} {7,S} -3 *2 C u0 p0 c0 {4,D} {8,S} {9,S} -4 *5 C u0 p0 c0 {1,D} {3,D} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 *3 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} - -C4H5-3 -multiplicity 2 -1 *2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {4,D} {8,S} {9,S} -3 *1 C u1 p0 c0 {1,S} {4,D} -4 C u0 p0 c0 {2,D} {3,D} -5 *3 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} - -C4H5-4 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {4,D} {5,S} -2 *1 C u1 p0 c0 {1,S} {6,S} {7,S} -3 C u0 p0 c0 {4,D} {8,S} {9,S} -4 C u0 p0 c0 {1,D} {3,D} -5 *3 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} - -C4H5-5 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 *1 C u1 p0 c0 {1,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {4,T} -4 C u0 p0 c0 {3,T} {9,S} -5 *3 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {4,S} - -C4H5-6 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *1 C u1 p0 c0 {1,S} {3,S} {8,S} -3 C u0 p0 c0 {2,S} {4,T} -4 C u0 p0 c0 {3,T} {9,S} -5 *3 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {4,S} - -C4H5-7 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,D} {5,S} -2 *2 C u0 p0 c0 {1,S} {4,D} {6,S} -3 C u0 p0 c0 {1,D} {7,S} {8,S} -4 *1 C u1 p0 c0 {2,D} {9,S} -5 H u0 p0 c0 {1,S} -6 *3 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} - -C4H5-8 -multiplicity 2 -1 C u0 p0 c0 {2,D} {4,S} {5,S} -2 C u0 p0 c0 {1,D} {6,S} {7,S} -3 *2 C u0 p0 c0 {4,D} {8,S} {9,S} -4 *1 C u1 p0 c0 {1,S} {3,D} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 *3 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} - -C7H7-11 +C10H9-29 multiplicity 2 -1 *1 C u1 p0 c0 {2,D} {8,S} -2 *4 C u0 p0 c0 {1,D} {6,S} {9,S} -3 C u0 p0 c0 {4,S} {5,D} {11,S} -4 C u0 p0 c0 {3,S} {6,D} {10,S} -5 C u0 p0 c0 {3,D} {7,S} {12,S} -6 *5 C u0 p0 c0 {2,S} {4,D} {7,S} -7 *2 C u0 p0 c0 {5,S} {6,S} {13,S} {14,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} -13 *3 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} +1 *2 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {3,B} {4,S} {8,B} +3 C u0 p0 c0 {2,B} {6,S} {7,B} +4 *1 C u1 p0 c0 {1,S} {2,S} {14,S} +5 C u0 p0 c0 {1,S} {6,D} {13,S} +6 C u0 p0 c0 {3,S} {5,D} {19,S} +7 C u0 p0 c0 {3,B} {9,B} {15,S} +8 C u0 p0 c0 {2,B} {10,B} {18,S} +9 C u0 p0 c0 {7,B} {10,B} {16,S} +10 C u0 p0 c0 {8,B} {9,B} {17,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {6,S} -C7H7-12 +C:CCCC[CH2] multiplicity 2 -1 *2 C u0 p0 c0 {4,D} {8,S} {9,S} -2 C u0 p0 c0 {3,D} {5,S} {11,S} -3 C u0 p0 c0 {2,D} {6,S} {13,S} -4 *5 C u0 p0 c0 {1,D} {7,S} {14,S} -5 *1 C u1 p0 c0 {2,S} {7,S} {10,S} -6 C u0 p0 c0 {3,S} {7,D} {12,S} -7 *4 C u0 p0 c0 {4,S} {5,S} {6,D} -8 *3 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,D} {9,S} {10,S} +2 C u0 p0 c0 {1,D} {3,S} {11,S} +3 *2 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +4 *5 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} +6 *1 C u1 p0 c0 {5,S} {7,S} {8,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} 9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {6,S} +12 *3 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {4,S} - -C7H7-13 -multiplicity 2 -1 *1 C u1 p0 c0 {2,D} {3,S} -2 C u0 p0 c0 {1,D} {4,S} {9,S} -3 *4 C u0 p0 c0 {1,S} {5,D} {8,S} -4 C u0 p0 c0 {2,S} {6,D} {10,S} -5 *2 C u0 p0 c0 {3,D} {7,S} {11,S} -6 C u0 p0 c0 {4,D} {7,S} {12,S} -7 C u0 p0 c0 {5,S} {6,S} {13,S} {14,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {4,S} -11 *3 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} - -C7H7-14 -multiplicity 2 -1 *1 C u1 p0 c0 {2,D} {7,S} -2 *4 C u0 p0 c0 {1,D} {3,S} {8,S} -3 *2 C u0 p0 c0 {2,S} {4,D} {9,S} -4 C u0 p0 c0 {3,D} {5,S} {11,S} -5 C u0 p0 c0 {4,S} {6,D} {10,S} -6 C u0 p0 c0 {5,D} {7,S} {12,S} -7 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} -8 H u0 p0 c0 {2,S} -9 *3 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} diff --git a/input/kinetics/families/intra_H_migration/training/reactions.py b/input/kinetics/families/intra_H_migration/training/reactions.py index bb8503708b..37d92af73f 100644 --- a/input/kinetics/families/intra_H_migration/training/reactions.py +++ b/input/kinetics/families/intra_H_migration/training/reactions.py @@ -8,9 +8,9 @@ group additivity values in this file. """ entry( - index = 1, + index = 0, label = "C2H3O3 <=> C2H3O3-2", - degeneracy = 3, + degeneracy = 3.0, kinetics = Arrhenius( A = (2.3e+09, 's^-1', '*|/', 2.51189), n = 0.75, @@ -18,43 +18,45 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["J. W. Allen", "C. F. Goldsmith", "W. H. Green"], - title = u'Automatic Estimation of Pressure-Dependent Rate Coefficients', - journal = "Phys. Chem. Chem. Phys.", - volume = "14", - pages = """1131-1155""", - year = "2012", + authors = ["'J. W. Allen'", "'C. F. Goldsmith'", "'W. H. Green'"], + title = 'Automatic Estimation of Pressure-Dependent Rate Coefficients', + journal = "'Phys. Chem. Chem. Phys.'", + volume = "'14'", + pages = """'1131-1155'""", + year = "'2012'", ), referenceType = "theory", + rank = 10, shortDesc = u"""CFG VTST calculations at RQCISD(T)/CBS//B3LYP/6-311++G(d,p) level""", longDesc = u""" Quantum chemistry calculations at the RQCISD(T)/CBS//B3LYP/6-311++G(d,p) level using Gaussian 03 and MOLPRO. High-pressure-limit rate coefficient computed using Variflex. -DOI: 10.1039/C1CP22765C +DOI: 10.1039/C1CP22765C """, ) entry( - index = 2, + index = 1, label = "S1C4 <=> S1C4b", - degeneracy = 3, + degeneracy = 3.0, kinetics = Arrhenius( - A = (1.775e+09, 's^-1', '*|/', 3.0), + A = (1.775e+09, 's^-1', '*|/', 3), n = 0.686, Ea = (6.774, 'kcal/mol'), T0 = (1, 'K'), ), reference = Article( - authors = ["E. E. Dames", "W. H. Green"], - title = u'THE EFFECT OF ALCOHOL AND CARBONYL FUNCTIONAL GROUPS ON THE COMPETITION BETWEEN UNIMOLECULAR DECOMPOSITION AND ISOMERIZATION IN C 1 -C 5 ALKOXY RADICALS', - journal = "Intl. J. Chem. Kin.", - volume = "48(9)", - pages = """544-555""", - year = "2016", + authors = ["'E. E. Dames'", "'W. H. Green'"], + title = 'THE EFFECT OF ALCOHOL AND CARBONYL FUNCTIONAL GROUPS ON THE COMPETITION BETWEEN UNIMOLECULAR DECOMPOSITION AND ISOMERIZATION IN C 1 -C 5 ALKOXY RADICALS', + journal = "'Intl. J. Chem. Kin.'", + volume = "'48(9)'", + pages = """'544-555'""", + year = "'2016'", ), referenceType = "theory", + rank = 10, shortDesc = u"""TST calculations at M08SO/MG3S level""", longDesc = u""" @@ -66,24 +68,25 @@ ) entry( - index = 3, + index = 2, label = "S2C4 <=> S2C4b", - degeneracy = 3, + degeneracy = 3.0, kinetics = Arrhenius( - A = (1.540e+04, 's^-1', '*|/', 3.0), + A = (15400, 's^-1', '*|/', 3), n = 2.338, Ea = (7.127, 'kcal/mol'), T0 = (1, 'K'), ), reference = Article( - authors = ["E. E. Dames", "W. H. Green"], - title = u'THE EFFECT OF ALCOHOL AND CARBONYL FUNCTIONAL GROUPS ON THE COMPETITION BETWEEN UNIMOLECULAR DECOMPOSITION AND ISOMERIZATION IN C 1 -C 5 ALKOXY RADICALS', - journal = "Intl. J. Chem. Kin.", - volume = "48(9)", - pages = """544-555""", - year = "2016", + authors = ["'E. E. Dames'", "'W. H. Green'"], + title = 'THE EFFECT OF ALCOHOL AND CARBONYL FUNCTIONAL GROUPS ON THE COMPETITION BETWEEN UNIMOLECULAR DECOMPOSITION AND ISOMERIZATION IN C 1 -C 5 ALKOXY RADICALS', + journal = "'Intl. J. Chem. Kin.'", + volume = "'48(9)'", + pages = """'544-555'""", + year = "'2016'", ), referenceType = "theory", + rank = 10, shortDesc = u"""TST calculations at M08SO/MG3S level""", longDesc = u""" @@ -95,17 +98,17 @@ ) entry( - index = 4, + index = 3, label = "C4H7O2 <=> C4H7O2b", - degeneracy = 3, + degeneracy = 3.0, kinetics = Arrhenius( - A = (6.358e+01, 's^-1', '*|/', 3.66), + A = (63.58, 's^-1', '*|/', 3.66), n = 2.81162, - Ea = (8.231, 'kcal/mol', '+|-', 1.00), + Ea = (8.231, 'kcal/mol', '+|-', 1), T0 = (1, 'K'), ), - reference = None, referenceType = "theory", + rank = 10, shortDesc = u"""TST calculations at M08SO/MG3S level by edames""", longDesc = u""" @@ -114,11 +117,11 @@ ) entry( - index = 5, + index = 4, label = "C7H9 <=> C7H9-2", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(5.97e+06, 's^-1'), n=1.8, Ea=(37.9, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -127,11 +130,11 @@ ) entry( - index = 6, + index = 5, label = "C7H9-3 <=> C7H9-4", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(2.81e+07, 's^-1'), n=1.72, Ea=(44.3, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -140,11 +143,11 @@ ) entry( - index = 7, + index = 6, label = "C7H9-5 <=> C7H9-6", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(9.37e+06, 's^-1'), n=1.6, Ea=(25.1, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -153,11 +156,11 @@ ) entry( - index = 8, + index = 7, label = "C7H9-7 <=> C7H9-8", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(2.88e+09, 's^-1'), n=1, Ea=(21.3, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -166,11 +169,11 @@ ) entry( - index = 9, + index = 8, label = "C7H9-9 <=> C7H9-10", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(1.36e+08, 's^-1'), n=1.39, Ea=(24.7, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -179,11 +182,11 @@ ) entry( - index = 10, + index = 9, label = "C7H9-11 <=> C7H9-12", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(5.11e+09, 's^-1'), n=1.34, Ea=(47.7, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -192,11 +195,11 @@ ) entry( - index = 11, + index = 10, label = "C7H9-13 <=> C7H9-14", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(2.03e+06, 's^-1'), n=1.96, Ea=(50.8, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -205,11 +208,11 @@ ) entry( - index = 12, + index = 11, label = "C7H9-15 <=> C7H9-16", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(367000, 's^-1'), n=2.24, Ea=(34.5, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -218,11 +221,11 @@ ) entry( - index = 13, + index = 12, label = "C7H9-17 <=> C7H9-18", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(1.9e+10, 's^-1'), n=0.87, Ea=(34.5, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -231,11 +234,11 @@ ) entry( - index = 14, + index = 13, label = "C7H9-19 <=> C7H9-20", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(285000, 's^-1'), n=2.15, Ea=(43.9, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -244,11 +247,11 @@ ) entry( - index = 15, + index = 14, label = "C7H9-21 <=> C7H9-22", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(671000, 's^-1'), n=2.07, Ea=(48.7, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -257,11 +260,11 @@ ) entry( - index = 16, + index = 15, label = "C7H7 <=> C7H7-2", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(1.41e+08, 's^-1'), n=1.52, Ea=(38.6, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -270,11 +273,11 @@ ) entry( - index = 17, + index = 16, label = "C7H7-3 <=> C7H7-4", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(1.08e+06, 's^-1'), n=1.99, Ea=(25.2, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -283,11 +286,11 @@ ) entry( - index = 18, + index = 17, label = "C7H7-5 <=> C7H7-6", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(1.08e+06, 's^-1'), n=1.99, Ea=(25.2, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -296,11 +299,11 @@ ) entry( - index = 19, + index = 18, label = "C7H7-7 <=> C7H7-8", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(1.08e+06, 's^-1'), n=1.99, Ea=(25.2, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -308,14 +311,12 @@ """, ) - - entry( - index = 20, + index = 19, label = "C5H5 <=> C5H5-2", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(1.15e+10, 's^-1'), n=0.98, Ea=(26.9, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C3""", longDesc = u""" @@ -324,11 +325,11 @@ ) entry( - index = 21, + index = 20, label = "C6H7 <=> C6H7-2", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(1.71e+10, 's^-1'), n=1.01, Ea=(27.8, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C3""", longDesc = u""" @@ -337,11 +338,11 @@ ) entry( - index = 22, + index = 21, label = "C6H7-3 <=> C6H7-4", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(1.8e+10, 's^-1'), n=1.01, Ea=(28.2, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C3""", longDesc = u""" @@ -350,11 +351,11 @@ ) entry( - index = 23, + index = 22, label = "C6H7-5 <=> C6H7-6", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(3.24e+09, 's^-1'), n=1.12, Ea=(39.4, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C3""", longDesc = u""" @@ -362,14 +363,12 @@ """, ) - - entry( - index = 24, + index = 23, label = "C10H11 <=> C10H11-2", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(0.107, 's^-1'), n=3.67, Ea=(29.6, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C10H11""", longDesc = u""" @@ -378,11 +377,11 @@ ) entry( - index = 25, + index = 24, label = "C10H11-3 <=> C10H11-4", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(250000, 's^-1'), n=1.95, Ea=(24, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C10H11""", longDesc = u""" @@ -391,11 +390,11 @@ ) entry( - index = 26, + index = 25, label = "C10H11-5 <=> C10H11-6", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(2.59e+08, 's^-1'), n=1.01, Ea=(26.4, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C10H11""", longDesc = u""" @@ -404,11 +403,11 @@ ) entry( - index = 27, + index = 26, label = "C10H11-7 <=> C10H11-8", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(1.67e+09, 's^-1'), n=1.14, Ea=(22.4, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C10H11""", longDesc = u""" @@ -417,11 +416,11 @@ ) entry( - index = 28, + index = 27, label = "C10H11-9 <=> C10H11-10", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(1.46e+07, 's^-1'), n=1.66, Ea=(31.6, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C10H11""", longDesc = u""" @@ -430,11 +429,11 @@ ) entry( - index = 29, + index = 28, label = "C10H11-11 <=> C10H11-12", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(1.83e+08, 's^-1'), n=1.45, Ea=(31.9, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C10H11""", longDesc = u""" @@ -443,11 +442,11 @@ ) entry( - index = 30, + index = 29, label = "C10H11-13 <=> C10H11-14", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(6.36e+06, 's^-1'), n=1.7, Ea=(31.7, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C10H11""", longDesc = u""" @@ -456,11 +455,11 @@ ) entry( - index = 31, + index = 30, label = "C10H11-15 <=> C10H11-16", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(1.78e+06, 's^-1'), n=1.75, Ea=(25.3, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C10H11""", longDesc = u""" @@ -469,11 +468,11 @@ ) entry( - index = 32, + index = 31, label = "C10H11-17 <=> C10H11-18", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(1.04e+07, 's^-1'), n=1.61, Ea=(27.1, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C10H11""", longDesc = u""" @@ -482,21 +481,20 @@ ) entry( - index = 33, + index = 32, label = "C6H7-8 <=> C6H7-7", degeneracy = 1.0, kinetics = Arrhenius(A=(1.107e+09, 's^-1'), n=0.879, Ea=(22.386, 'kcal/mol'), T0=(1, 'K')), - rank = 2, reference = Article( - authors = ['Krasnoukhov, V. S.', 'Porfiriev, D. P.', 'Zavershinskiy, I. P.', 'Azyazov, V. N.', 'Mebel, A. M.'], - title = u'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', - journal = 'The Journal of Physical Chemistry A', - volume = '121 (48)', - pages = '9191-9200', - year = '2017', + authors = ["'Krasnoukhov, V. S.'", "'Porfiriev, D. P.'", "'Zavershinskiy, I. P.'", "'Azyazov, V. N.'", "'Mebel, A. M.'"], + title = 'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', + journal = "'The Journal of Physical Chemistry A'", + volume = "'121 (48)'", + pages = """'9191-9200'""", + year = "'2017'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 4, longDesc = u""" CCSD(T)-F12/cc-pVTZ-f12//B2PLYPD3/aug-cc-pVDZ @@ -504,11 +502,11 @@ ) entry( - index = 34, + index = 33, label = "C9H11 <=> C9H11-2", degeneracy = 1.0, kinetics = Arrhenius(A=(1.68e-11, 's^-1'), n=6.833, Ea=(28.023, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", longDesc = u""" @@ -517,11 +515,11 @@ ) entry( - index = 35, + index = 34, label = "C9H11-3 <=> C9H11-4", degeneracy = 1.0, kinetics = Arrhenius(A=(1.842e-10, 's^-1'), n=6.38, Ea=(25.872, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", longDesc = u""" @@ -530,11 +528,11 @@ ) entry( - index = 36, + index = 35, label = "C9H11-5 <=> C9H11-6", degeneracy = 1.0, kinetics = Arrhenius(A=(6.414e-06, 's^-1'), n=5.188, Ea=(22.253, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", longDesc = u""" @@ -543,11 +541,11 @@ ) entry( - index = 37, + index = 36, label = "C9H11-7 <=> C9H11-8", degeneracy = 1.0, kinetics = Arrhenius(A=(1.478, 's^-1'), n=3.436, Ea=(23.671, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", longDesc = u""" @@ -556,11 +554,11 @@ ) entry( - index = 38, + index = 37, label = "C9H11-9 <=> C9H11-10", degeneracy = 1.0, kinetics = Arrhenius(A=(721.5, 's^-1'), n=2.46, Ea=(3.681, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", longDesc = u""" @@ -568,14 +566,12 @@ """, ) - - entry( - index = 39, + index = 38, label = "C6H9 <=> C6H9-2", degeneracy = 1.0, kinetics = Arrhenius(A=(5.265e-07, 's^-1'), n=5.639, Ea=(24.541, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: 2015_Buras_C2H3_C4H6_highP""", longDesc = u""" @@ -584,11 +580,11 @@ ) entry( - index = 40, + index = 39, label = "C6H9-3 <=> C6H9-4", degeneracy = 1.0, kinetics = Arrhenius(A=(3.537e-16, 's^-1'), n=8.138, Ea=(14.583, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: 2015_Buras_C2H3_C4H6_highP""", longDesc = u""" @@ -597,11 +593,11 @@ ) entry( - index = 41, + index = 40, label = "C6H9-5 <=> C6H9-6", degeneracy = 1.0, kinetics = Arrhenius(A=(3.239e-08, 's^-1'), n=6.224, Ea=(24.481, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: 2015_Buras_C2H3_C4H6_highP""", longDesc = u""" @@ -609,14 +605,12 @@ """, ) - - entry( - index = 42, + index = 41, label = "C10H9 <=> C10H9-2", degeneracy = 1.0, kinetics = Arrhenius(A=(264300, 's^-1'), n=1.839, Ea=(33.509, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP""", longDesc = u""" @@ -625,11 +619,11 @@ ) entry( - index = 43, + index = 42, label = "C10H9-3 <=> C10H9-4", degeneracy = 1.0, kinetics = Arrhenius(A=(120000, 's^-1'), n=2.099, Ea=(35.296, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP""", longDesc = u""" @@ -638,11 +632,11 @@ ) entry( - index = 44, + index = 43, label = "C10H9-5 <=> C10H9-6", degeneracy = 1.0, kinetics = Arrhenius(A=(1.62e+09, 's^-1'), n=1.05, Ea=(31.179, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP""", longDesc = u""" @@ -651,11 +645,11 @@ ) entry( - index = 45, + index = 44, label = "C10H9-7 <=> C10H9-8", degeneracy = 1.0, kinetics = Arrhenius(A=(1.806e+09, 's^-1'), n=1.172, Ea=(51.258, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP""", longDesc = u""" @@ -664,11 +658,11 @@ ) entry( - index = 46, + index = 45, label = "C10H9-9 <=> C10H9-10", degeneracy = 1.0, kinetics = Arrhenius(A=(9.346e+08, 's^-1'), n=1.296, Ea=(39.967, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP""", longDesc = u""" @@ -677,11 +671,11 @@ ) entry( - index = 47, + index = 46, label = "C10H9-11 <=> C10H9-12", degeneracy = 1.0, kinetics = Arrhenius(A=(65110, 's^-1'), n=2.209, Ea=(29.053, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP""", longDesc = u""" @@ -690,11 +684,11 @@ ) entry( - index = 48, + index = 47, label = "C10H9-13 <=> C10H9-14", degeneracy = 1.0, kinetics = Arrhenius(A=(1.048e+09, 's^-1'), n=0.924, Ea=(30.972, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP""", longDesc = u""" @@ -703,11 +697,11 @@ ) entry( - index = 49, + index = 48, label = "C10H9-15 <=> C10H9-16", degeneracy = 1.0, kinetics = Arrhenius(A=(7.56e+08, 's^-1'), n=1.408, Ea=(41.295, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP""", longDesc = u""" @@ -716,11 +710,11 @@ ) entry( - index = 50, + index = 49, label = "C10H9-17 <=> C10H9-18", degeneracy = 1.0, kinetics = Arrhenius(A=(1.658e+09, 's^-1'), n=0.699, Ea=(7.063, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP""", longDesc = u""" @@ -729,21 +723,20 @@ ) entry( - index = 51, + index = 50, label = "C6H7-9 <=> C6H7-10", degeneracy = 2.0, kinetics = Arrhenius(A=(1.169e+11, 's^-1'), n=0.707, Ea=(27.741, 'kcal/mol'), T0=(1, 'K')), - rank = 2, reference = Article( - authors = ['Krasnoukhov, V. S.', 'Porfiriev, D. P.', 'Zavershinskiy, I. P.', 'Azyazov, V. N.', 'Mebel, A. M.'], - title = u'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', - journal = 'The Journal of Physical Chemistry A', - volume = '121 (48)', - pages = '9191-9200', - year = '2017', + authors = ["'Krasnoukhov, V. S.'", "'Porfiriev, D. P.'", "'Zavershinskiy, I. P.'", "'Azyazov, V. N.'", "'Mebel, A. M.'"], + title = 'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', + journal = "'The Journal of Physical Chemistry A'", + volume = "'121 (48)'", + pages = """'9191-9200'""", + year = "'2017'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 4, longDesc = u""" CCSD(T)-F12/cc-pVTZ-f12//B2PLYPD3/aug-cc-pVDZ @@ -751,11 +744,11 @@ ) entry( - index = 52, + index = 51, label = "C10H11-19 <=> C10H11-20", degeneracy = 1.0, kinetics = Arrhenius(A=(6.07e+06, 's^-1'), n=2, Ea=(26.1, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C10H11""", longDesc = u""" @@ -764,11 +757,11 @@ ) entry( - index = 53, + index = 52, label = "C10H11-21 <=> C10H11-22", degeneracy = 1.0, kinetics = Arrhenius(A=(1.18e+07, 's^-1'), n=1.8, Ea=(15.8, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C10H11""", longDesc = u""" @@ -777,11 +770,11 @@ ) entry( - index = 54, + index = 53, label = "C10H11-23 <=> C10H11-24", degeneracy = 1.0, kinetics = Arrhenius(A=(2.27e+06, 's^-1'), n=1.5, Ea=(33.7, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C10H11""", longDesc = u""" @@ -789,14 +782,12 @@ """, ) - - entry( - index = 55, + index = 54, label = "C9H9 <=> C9H9-2", degeneracy = 1.0, kinetics = Arrhenius(A=(1.75e+11, 's^-1'), n=0.633, Ea=(46.955, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", longDesc = u""" @@ -805,11 +796,11 @@ ) entry( - index = 56, + index = 55, label = "C9H9-3 <=> C9H9-4", degeneracy = 1.0, kinetics = Arrhenius(A=(401300, 's^-1'), n=2.064, Ea=(37.093, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", longDesc = u""" @@ -818,11 +809,11 @@ ) entry( - index = 57, + index = 56, label = "C9H9-5 <=> C9H9-6", degeneracy = 1.0, kinetics = Arrhenius(A=(2.915e+06, 's^-1'), n=1.697, Ea=(19.915, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", longDesc = u""" @@ -831,11 +822,11 @@ ) entry( - index = 58, + index = 57, label = "C9H9-7 <=> C9H9-8", degeneracy = 1.0, kinetics = Arrhenius(A=(240, 's^-1'), n=2.932, Ea=(30.907, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", longDesc = u""" @@ -844,11 +835,11 @@ ) entry( - index = 59, + index = 58, label = "C9H9-9 <=> C9H9-10", degeneracy = 1.0, kinetics = Arrhenius(A=(53440, 's^-1'), n=2.305, Ea=(38.286, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", longDesc = u""" @@ -857,11 +848,11 @@ ) entry( - index = 60, + index = 59, label = "C9H9-11 <=> C9H9-12", degeneracy = 1.0, kinetics = Arrhenius(A=(2.166e+07, 's^-1'), n=1.625, Ea=(37.367, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", longDesc = u""" @@ -870,11 +861,11 @@ ) entry( - index = 61, + index = 60, label = "C9H9-13 <=> C9H9-14", degeneracy = 1.0, kinetics = Arrhenius(A=(420000, 's^-1'), n=2.094, Ea=(61.014, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", longDesc = u""" @@ -883,11 +874,11 @@ ) entry( - index = 62, + index = 61, label = "C9H9-15 <=> C9H9-16", degeneracy = 1.0, kinetics = Arrhenius(A=(7.5e+08, 's^-1'), n=0.835, Ea=(58.13, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", longDesc = u""" @@ -896,11 +887,11 @@ ) entry( - index = 63, + index = 62, label = "C9H9-17 <=> C9H9-18", degeneracy = 1.0, kinetics = Arrhenius(A=(3.45e+06, 's^-1'), n=1.572, Ea=(60.563, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", longDesc = u""" @@ -909,11 +900,11 @@ ) entry( - index = 64, + index = 63, label = "C9H9-19 <=> C9H9-20", degeneracy = 1.0, kinetics = Arrhenius(A=(1.286e+08, 's^-1'), n=1.323, Ea=(24.182, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", longDesc = u""" @@ -922,11 +913,11 @@ ) entry( - index = 65, + index = 64, label = "C9H9-21 <=> C9H9-22", degeneracy = 1.0, kinetics = Arrhenius(A=(1.37e+08, 's^-1'), n=1.713, Ea=(43.474, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", longDesc = u""" @@ -935,11 +926,11 @@ ) entry( - index = 66, + index = 65, label = "C9H9-23 <=> C9H9-24", degeneracy = 1.0, kinetics = Arrhenius(A=(59980, 's^-1'), n=1.941, Ea=(8.652, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", longDesc = u""" @@ -947,14 +938,12 @@ """, ) - - entry( - index = 67, + index = 66, label = "C10H9-19 <=> C10H9-20", degeneracy = 1.0, kinetics = Arrhenius(A=(8.964e+07, 's^-1'), n=1.633, Ea=(47.984, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", longDesc = u""" @@ -963,11 +952,11 @@ ) entry( - index = 68, + index = 67, label = "C10H9-21 <=> C10H9-22", degeneracy = 1.0, kinetics = Arrhenius(A=(1.193e+07, 's^-1'), n=1.425, Ea=(7.283, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", longDesc = u""" @@ -976,11 +965,11 @@ ) entry( - index = 69, + index = 68, label = "C10H9-23 <=> C10H9-24", degeneracy = 1.0, kinetics = Arrhenius(A=(1.09e+11, 's^-1'), n=0.703, Ea=(23.53, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", longDesc = u""" @@ -989,11 +978,11 @@ ) entry( - index = 70, + index = 69, label = "C10H9-25 <=> C10H9-26", degeneracy = 1.0, kinetics = Arrhenius(A=(7.423e+08, 's^-1'), n=1.522, Ea=(63.602, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", longDesc = u""" @@ -1002,11 +991,11 @@ ) entry( - index = 71, + index = 70, label = "C10H9-27 <=> C10H9-28", degeneracy = 1.0, kinetics = Arrhenius(A=(68.8, 's^-1'), n=3.351, Ea=(60.931, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", longDesc = u""" @@ -1015,11 +1004,11 @@ ) entry( - index = 72, + index = 71, label = "C10H9-9 <=> C10H9-10", degeneracy = 1.0, kinetics = Arrhenius(A=(9.753e+08, 's^-1'), n=1.291, Ea=(40.177, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", longDesc = u""" @@ -1028,11 +1017,11 @@ ) entry( - index = 73, + index = 72, label = "C10H9-29 <=> C10H9-30", degeneracy = 1.0, kinetics = Arrhenius(A=(3.93e+07, 's^-1'), n=1.684, Ea=(33.806, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", longDesc = u""" @@ -1041,11 +1030,11 @@ ) entry( - index = 74, + index = 73, label = "C10H9-31 <=> C10H9-32", degeneracy = 1.0, kinetics = Arrhenius(A=(2.401e+08, 's^-1'), n=1.453, Ea=(42.614, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", longDesc = u""" @@ -1054,11 +1043,11 @@ ) entry( - index = 75, + index = 74, label = "C10H9-33 <=> C10H9-34", degeneracy = 1.0, kinetics = Arrhenius(A=(1.181e+10, 's^-1'), n=0.964, Ea=(32.063, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", longDesc = u""" @@ -1066,14 +1055,12 @@ """, ) - - entry( - index = 76, + index = 75, label = "C10H7 <=> C10H7-2", degeneracy = 1.0, kinetics = Arrhenius(A=(2.843e+08, 's^-1'), n=1.605, Ea=(56.952, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H4C2H_C2H2_highP""", longDesc = u""" @@ -1082,11 +1069,11 @@ ) entry( - index = 77, + index = 76, label = "C10H7-3 <=> C10H7-4", degeneracy = 1.0, kinetics = Arrhenius(A=(24735, 's^-1'), n=2.344, Ea=(38.798, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H4C2H_C2H2_highP""", longDesc = u""" @@ -1095,11 +1082,11 @@ ) entry( - index = 78, + index = 77, label = "C10H7-5 <=> C10H7-6", degeneracy = 1.0, kinetics = Arrhenius(A=(191.5, 's^-1'), n=3.05, Ea=(53.137, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H4C2H_C2H2_highP""", longDesc = u""" @@ -1107,14 +1094,12 @@ """, ) - - entry( - index = 79, + index = 78, label = "C8H7 <=> C8H7-2", degeneracy = 1.0, kinetics = Arrhenius(A=(3.445e+06, 's^-1'), n=1.735, Ea=(23.162, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C2H2_highP""", longDesc = u""" @@ -1122,14 +1107,12 @@ """, ) - - entry( - index = 80, + index = 79, label = "C7H7-9 <=> C7H7-10", degeneracy = 1.0, kinetics = Arrhenius(A=(4.712e+10, 's^-1'), n=0.722, Ea=(41.878, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: kislovB""", longDesc = u""" @@ -1138,11 +1121,11 @@ ) entry( - index = 81, + index = 80, label = "C9H9-25 <=> C9H9-26", degeneracy = 1.0, kinetics = Arrhenius(A=(9.527e+10, 's^-1'), n=0.853, Ea=(47.848, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: kislovB""", longDesc = u""" @@ -1151,11 +1134,11 @@ ) entry( - index = 82, + index = 81, label = "C9H9-27 <=> C9H9-28", degeneracy = 1.0, kinetics = Arrhenius(A=(4.438e+10, 's^-1'), n=0.625, Ea=(38.324, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: kislovB""", longDesc = u""" @@ -1164,11 +1147,11 @@ ) entry( - index = 83, + index = 82, label = "C9H9-29 <=> C9H9-30", degeneracy = 1.0, kinetics = Arrhenius(A=(1.231e+11, 's^-1'), n=0.765, Ea=(55.941, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: kislovB""", longDesc = u""" @@ -1177,11 +1160,11 @@ ) entry( - index = 84, + index = 83, label = "C9H9-31 <=> C9H9-32", degeneracy = 1.0, kinetics = Arrhenius(A=(3.677e+10, 's^-1'), n=0.839, Ea=(43.638, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: kislovB""", longDesc = u""" @@ -1190,25 +1173,20 @@ ) entry( - index = 85, + index = 84, label = "C:CC[CH2] <=> C:C[CH]C", - degeneracy = 2, - kinetics = Arrhenius( - A = (1.72E+06, 's^-1'), - n = 1.99, - Ea = (27.2, 'kcal/mol'), - T0 = (1, 'K'), - ), - rank = 3, + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.72e+06, 's^-1'), n=1.99, Ea=(27.2, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["Kun Wang", "Stephanie M. Villano", "Anthony M. Dean"], - title = u'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = "Chemphyschem", - volume = "16", - pages = """2635-2645""", - year = "2015", + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "'Chemphyschem'", + volume = "'16'", + pages = """'2635-2645'""", + year = "'2015'", ), referenceType = "theory", + rank = 5, shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", longDesc = u""" @@ -1219,27 +1197,21 @@ """, ) - entry( - index = 86, + index = 85, label = "C:CCC[CH2] <=> C:C[CH]CC", - degeneracy = 2, - kinetics = Arrhenius( - A = (2.5E+04, 's^-1'), - n = 2.28, - Ea = (28.5, 'kcal/mol'), - T0 = (1, 'K'), - ), - rank = 3, + degeneracy = 2.0, + kinetics = Arrhenius(A=(25000, 's^-1'), n=2.28, Ea=(28.5, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["Kun Wang", "Stephanie M. Villano", "Anthony M. Dean"], - title = u'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = "Chemphyschem", - volume = "16", - pages = """2635-2645""", - year = "2015", + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "'Chemphyschem'", + volume = "'16'", + pages = """'2635-2645'""", + year = "'2015'", ), referenceType = "theory", + rank = 5, shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", longDesc = u""" @@ -1251,25 +1223,20 @@ ) entry( - index = 87, + index = 86, label = "C:CCCC[CH2] <=> C:C[CH]CCC", - degeneracy = 2, - kinetics = Arrhenius( - A = (4.22E+04, 's^-1'), - n = 1.93, - Ea = (13.5, 'kcal/mol'), - T0 = (1, 'K'), - ), - rank = 3, + degeneracy = 2.0, + kinetics = Arrhenius(A=(42200, 's^-1'), n=1.93, Ea=(13.5, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["Kun Wang", "Stephanie M. Villano", "Anthony M. Dean"], - title = u'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = "Chemphyschem", - volume = "16", - pages = """2635-2645""", - year = "2015", + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "'Chemphyschem'", + volume = "'16'", + pages = """'2635-2645'""", + year = "'2015'", ), referenceType = "theory", + rank = 5, shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", longDesc = u""" @@ -1281,25 +1248,20 @@ ) entry( - index = 88, + index = 87, label = "C:CCCCC[CH2] <=> C:C[CH]CCCC", - degeneracy = 2, - kinetics = Arrhenius( - A = (1.54E+04, 's^-1'), - n = 1.87, - Ea = (7.3, 'kcal/mol'), - T0 = (1, 'K'), - ), - rank = 3, + degeneracy = 2.0, + kinetics = Arrhenius(A=(15400, 's^-1'), n=1.87, Ea=(7.3, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["Kun Wang", "Stephanie M. Villano", "Anthony M. Dean"], - title = u'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = "Chemphyschem", - volume = "16", - pages = """2635-2645""", - year = "2015", + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "'Chemphyschem'", + volume = "'16'", + pages = """'2635-2645'""", + year = "'2015'", ), referenceType = "theory", + rank = 5, shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", longDesc = u""" @@ -1311,25 +1273,20 @@ ) entry( - index = 89, + index = 88, label = "C:CCCCCC[CH2] <=> C:C[CH]CCCCC", - degeneracy = 2, - kinetics = Arrhenius( - A = (1.16E+03, 's^-1'), - n = 1.94, - Ea = (6.6, 'kcal/mol'), - T0 = (1, 'K'), - ), - rank = 3, + degeneracy = 2.0, + kinetics = Arrhenius(A=(1160, 's^-1'), n=1.94, Ea=(6.6, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["Kun Wang", "Stephanie M. Villano", "Anthony M. Dean"], - title = u'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = "Chemphyschem", - volume = "16", - pages = """2635-2645""", - year = "2015", + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "'Chemphyschem'", + volume = "'16'", + pages = """'2635-2645'""", + year = "'2015'", ), referenceType = "theory", + rank = 5, shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", longDesc = u""" @@ -1341,25 +1298,20 @@ ) entry( - index = 90, + index = 89, label = "C:C(C)C[CH2] <=> C:C([CH2])CC", - degeneracy = 3, - kinetics = Arrhenius( - A = (3.24E+04, 's^-1'), - n = 2.04, - Ea = (19.7, 'kcal/mol'), - T0 = (1, 'K'), - ), - rank = 3, + degeneracy = 3.0, + kinetics = Arrhenius(A=(32400, 's^-1'), n=2.04, Ea=(19.7, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["Kun Wang", "Stephanie M. Villano", "Anthony M. Dean"], - title = u'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = "Chemphyschem", - volume = "16", - pages = """2635-2645""", - year = "2015", + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "'Chemphyschem'", + volume = "'16'", + pages = """'2635-2645'""", + year = "'2015'", ), referenceType = "theory", + rank = 5, shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", longDesc = u""" @@ -1371,25 +1323,20 @@ ) entry( - index = 91, + index = 90, label = "C:C(C)CC[CH2] <=> C:C([CH2])CCC", - degeneracy = 3, - kinetics = Arrhenius( - A = (6.90E+03, 's^-1'), - n = 1.98, - Ea = (10.2, 'kcal/mol'), - T0 = (1, 'K'), - ), - rank = 3, + degeneracy = 3.0, + kinetics = Arrhenius(A=(6900, 's^-1'), n=1.98, Ea=(10.2, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["Kun Wang", "Stephanie M. Villano", "Anthony M. Dean"], - title = u'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = "Chemphyschem", - volume = "16", - pages = """2635-2645""", - year = "2015", + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "'Chemphyschem'", + volume = "'16'", + pages = """'2635-2645'""", + year = "'2015'", ), referenceType = "theory", + rank = 5, shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", longDesc = u""" @@ -1401,25 +1348,20 @@ ) entry( - index = 92, + index = 91, label = "C:C(C)CCC[CH2] <=> C:C([CH2])CCCC", - degeneracy = 3, - kinetics = Arrhenius( - A = (3.12E+02, 's^-1'), - n = 2.10, - Ea = (10.7, 'kcal/mol'), - T0 = (1, 'K'), - ), - rank = 3, + degeneracy = 3.0, + kinetics = Arrhenius(A=(312, 's^-1'), n=2.1, Ea=(10.7, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["Kun Wang", "Stephanie M. Villano", "Anthony M. Dean"], - title = u'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = "Chemphyschem", - volume = "16", - pages = """2635-2645""", - year = "2015", + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "'Chemphyschem'", + volume = "'16'", + pages = """'2635-2645'""", + year = "'2015'", ), referenceType = "theory", + rank = 5, shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", longDesc = u""" @@ -1431,25 +1373,20 @@ ) entry( - index = 93, + index = 92, label = "CC:CC[CH2] <=> [CH2]C:CCC", - degeneracy = 3, - kinetics = Arrhenius( - A = (1.21E+05, 's^-1'), - n = 1.90, - Ea = (13.3, 'kcal/mol'), - T0 = (1, 'K'), - ), - rank = 3, + degeneracy = 3.0, + kinetics = Arrhenius(A=(121000, 's^-1'), n=1.9, Ea=(13.3, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["Kun Wang", "Stephanie M. Villano", "Anthony M. Dean"], - title = u'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = "Chemphyschem", - volume = "16", - pages = """2635-2645""", - year = "2015", + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "'Chemphyschem'", + volume = "'16'", + pages = """'2635-2645'""", + year = "'2015'", ), referenceType = "theory", + rank = 5, shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", longDesc = u""" @@ -1462,25 +1399,20 @@ ) entry( - index = 94, + index = 93, label = "CC:CCC[CH2] <=> [CH2]C:CCCC", - degeneracy = 3, - kinetics = Arrhenius( - A = (8.01E+03, 's^-1'), - n = 1.94, - Ea = (13.3, 'kcal/mol'), - T0 = (1, 'K'), - ), - rank = 3, + degeneracy = 3.0, + kinetics = Arrhenius(A=(8010, 's^-1'), n=1.94, Ea=(13.3, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["Kun Wang", "Stephanie M. Villano", "Anthony M. Dean"], - title = u'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = "Chemphyschem", - volume = "16", - pages = """2635-2645""", - year = "2015", + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "'Chemphyschem'", + volume = "'16'", + pages = """'2635-2645'""", + year = "'2015'", ), referenceType = "theory", + rank = 5, shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", longDesc = u""" @@ -1493,25 +1425,20 @@ ) entry( - index = 95, + index = 94, label = "C:C([CH2])CC:C <=> C:C(C)[CH]C:C", - degeneracy = 4, - kinetics = Arrhenius( - A = (2.08E+04, 's^-1'), - n = 2.49, - Ea = (43.1, 'kcal/mol'), - T0 = (1, 'K'), - ), - rank = 3, + degeneracy = 4.0, + kinetics = Arrhenius(A=(20800, 's^-1'), n=2.49, Ea=(43.1, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["Kun Wang", "Stephanie M. Villano", "Anthony M. Dean"], - title = u'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = "Chemphyschem", - volume = "16", - pages = """2635-2645""", - year = "2015", + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "'Chemphyschem'", + volume = "'16'", + pages = """'2635-2645'""", + year = "'2015'", ), referenceType = "theory", + rank = 5, shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", longDesc = u""" @@ -1523,25 +1450,20 @@ ) entry( - index = 96, + index = 95, label = "C:CCC:C[CH2] <=> C:C[CH]C:CC", - degeneracy = 2, - kinetics = Arrhenius( - A = (2.56E+05, 's^-1'), - n = 2.00, - Ea = (28.1, 'kcal/mol'), - T0 = (1, 'K'), - ), - rank = 3, + degeneracy = 2.0, + kinetics = Arrhenius(A=(256000, 's^-1'), n=2, Ea=(28.1, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["Kun Wang", "Stephanie M. Villano", "Anthony M. Dean"], - title = u'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = "Chemphyschem", - volume = "16", - pages = """2635-2645""", - year = "2015", + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "'Chemphyschem'", + volume = "'16'", + pages = """'2635-2645'""", + year = "'2015'", ), referenceType = "theory", + rank = 5, shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", longDesc = u""" @@ -1553,25 +1475,20 @@ ) entry( - index = 97, + index = 96, label = "C:C([CH2])C:CC <=> C:C(C)C:C[CH2]", - degeneracy = 4, - kinetics = Arrhenius( - A = (4.44E+06, 's^-1'), - n = 1.64, - Ea = (24.0, 'kcal/mol'), - T0 = (1, 'K'), - ), - rank = 3, + degeneracy = 4.0, + kinetics = Arrhenius(A=(4.44e+06, 's^-1'), n=1.64, Ea=(24, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["Kun Wang", "Stephanie M. Villano", "Anthony M. Dean"], - title = u'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = "Chemphyschem", - volume = "16", - pages = """2635-2645""", - year = "2015", + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "'Chemphyschem'", + volume = "'16'", + pages = """'2635-2645'""", + year = "'2015'", ), referenceType = "theory", + rank = 5, shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", longDesc = u""" @@ -1583,25 +1500,20 @@ ) entry( - index = 98, + index = 97, label = "C:C(C)[CH2] <=> C:C([CH2])C", - degeneracy = 3, - kinetics = Arrhenius( - A = (2.355E+05, 's^-1'), - n = 2.44, - Ea = (51.6, 'kcal/mol'), - T0 = (1, 'K'), - ), - rank = 3, + degeneracy = 3.0, + kinetics = Arrhenius(A=(235500, 's^-1'), n=2.44, Ea=(51.6, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["Kun Wang", "Stephanie M. Villano", "Anthony M. Dean"], - title = u'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = "Chemphyschem", - volume = "16", - pages = """2635-2645""", - year = "2015", + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "'Chemphyschem'", + volume = "'16'", + pages = """'2635-2645'""", + year = "'2015'", ), referenceType = "theory", + rank = 5, shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", longDesc = u""" @@ -1613,25 +1525,20 @@ ) entry( - index = 99, + index = 98, label = "C:C([CH2])CCC:C <=> C:C(C)C[CH]C:C", - degeneracy = 4, - kinetics = Arrhenius( - A = (1.032E+05, 's^-1'), - n = 2.04, - Ea = (25.3, 'kcal/mol'), - T0 = (1, 'K'), - ), - rank = 3, + degeneracy = 4.0, + kinetics = Arrhenius(A=(103200, 's^-1'), n=2.04, Ea=(25.3, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["Kun Wang", "Stephanie M. Villano", "Anthony M. Dean"], - title = u'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = "Chemphyschem", - volume = "16", - pages = """2635-2645""", - year = "2015", + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "'Chemphyschem'", + volume = "'16'", + pages = """'2635-2645'""", + year = "'2015'", ), referenceType = "theory", + rank = 5, shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", longDesc = u""" @@ -1643,25 +1550,20 @@ ) entry( - index = 100, + index = 99, label = "C:C([CH2])CCCC:C <=> C:C(C)CC[CH]C:C", - degeneracy = 4, - kinetics = Arrhenius( - A = (1.884E+04, 's^-1'), - n = 1.93, - Ea = (16.2, 'kcal/mol'), - T0 = (1, 'K'), - ), - rank = 3, + degeneracy = 4.0, + kinetics = Arrhenius(A=(18840, 's^-1'), n=1.93, Ea=(16.2, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["Kun Wang", "Stephanie M. Villano", "Anthony M. Dean"], - title = u'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = "Chemphyschem", - volume = "16", - pages = """2635-2645""", - year = "2015", + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "'Chemphyschem'", + volume = "'16'", + pages = """'2635-2645'""", + year = "'2015'", ), referenceType = "theory", + rank = 5, shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", longDesc = u""" @@ -1673,25 +1575,20 @@ ) entry( - index = 101, + index = 100, label = "C:C([CH2])CCCCC:C <=> C:C(C)CCC[CH]C:C", - degeneracy = 4, - kinetics = Arrhenius( - A = (1.136E+02, 's^-1'), - n = 2.07, - Ea = (15.1, 'kcal/mol'), - T0 = (1, 'K'), - ), - rank = 3, + degeneracy = 4.0, + kinetics = Arrhenius(A=(113.6, 's^-1'), n=2.07, Ea=(15.1, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["Kun Wang", "Stephanie M. Villano", "Anthony M. Dean"], - title = u'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = "Chemphyschem", - volume = "16", - pages = """2635-2645""", - year = "2015", + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "'Chemphyschem'", + volume = "'16'", + pages = """'2635-2645'""", + year = "'2015'", ), referenceType = "theory", + rank = 5, shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", longDesc = u""" @@ -1703,25 +1600,20 @@ ) entry( - index = 102, + index = 101, label = "CC:C[CH2] <=> [CH2]C:CC", - degeneracy = 3, - kinetics = Arrhenius( - A = (8.00E+05, 's^-1'), - n = 1.81, - Ea = (35.8, 'kcal/mol'), - T0 = (1, 'K'), - ), - rank = 3, + degeneracy = 3.0, + kinetics = Arrhenius(A=(800000, 's^-1'), n=1.81, Ea=(35.8, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["Kun Wang", "Stephanie M. Villano", "Anthony M. Dean"], - title = u'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = "Chemphyschem", - volume = "16", - pages = """2635-2645""", - year = "2015", + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "'Chemphyschem'", + volume = "'16'", + pages = """'2635-2645'""", + year = "'2015'", ), referenceType = "theory", + rank = 5, shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", longDesc = u""" @@ -1733,25 +1625,20 @@ ) entry( - index = 103, + index = 102, label = "C:CCCC:C[CH2] <=> C:C[CH]CC:CC", - degeneracy = 2, - kinetics = Arrhenius( - A = (2.52E+05, 's^-1'), - n = 1.85, - Ea = (21.1, 'kcal/mol'), - T0 = (1, 'K'), - ), - rank = 3, + degeneracy = 2.0, + kinetics = Arrhenius(A=(252000, 's^-1'), n=1.85, Ea=(21.1, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["Kun Wang", "Stephanie M. Villano", "Anthony M. Dean"], - title = u'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = "Chemphyschem", - volume = "16", - pages = """2635-2645""", - year = "2015", + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "'Chemphyschem'", + volume = "'16'", + pages = """'2635-2645'""", + year = "'2015'", ), referenceType = "theory", + rank = 5, shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", longDesc = u""" @@ -1763,25 +1650,20 @@ ) entry( - index = 104, + index = 103, label = "C:CCCCC:C[CH2] <=> C:C[CH]CCC:CC", - degeneracy = 2, - kinetics = Arrhenius( - A = (1.094E+04, 's^-1'), - n = 1.94, - Ea = (20.9, 'kcal/mol'), - T0 = (1, 'K'), - ), - rank = 3, + degeneracy = 2.0, + kinetics = Arrhenius(A=(10940, 's^-1'), n=1.94, Ea=(20.9, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["Kun Wang", "Stephanie M. Villano", "Anthony M. Dean"], - title = u'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = "Chemphyschem", - volume = "16", - pages = """2635-2645""", - year = "2015", + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "'Chemphyschem'", + volume = "'16'", + pages = """'2635-2645'""", + year = "'2015'", ), referenceType = "theory", + rank = 5, shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", longDesc = u""" @@ -1793,25 +1675,20 @@ ) entry( - index = 105, + index = 104, label = "C:C([CH2])CC:CC <=> C:C(C)CC:C[CH2]", - degeneracy = 3, - kinetics = Arrhenius( - A = (6.33E+04, 's^-1'), - n = 1.92, - Ea = (21.3, 'kcal/mol'), - T0 = (1, 'K'), - ), - rank = 3, + degeneracy = 3.0, + kinetics = Arrhenius(A=(63300, 's^-1'), n=1.92, Ea=(21.3, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["Kun Wang", "Stephanie M. Villano", "Anthony M. Dean"], - title = u'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = "Chemphyschem", - volume = "16", - pages = """2635-2645""", - year = "2015", + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "'Chemphyschem'", + volume = "'16'", + pages = """'2635-2645'""", + year = "'2015'", ), referenceType = "theory", + rank = 5, shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", longDesc = u""" @@ -1823,25 +1700,20 @@ ) entry( - index = 106, + index = 105, label = "C[CH2] <=> [CH2]C", - degeneracy = 3, - kinetics = Arrhenius( - A = (7.05E+06, 's^-1'), - n = 1.81, - Ea = (37.1, 'kcal/mol'), - T0 = (1, 'K'), - ), - rank = 3, + degeneracy = 3.0, + kinetics = Arrhenius(A=(7.05e+06, 's^-1'), n=1.81, Ea=(37.1, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["Kun Wang", "Stephanie M. Villano", "Anthony M. Dean"], - title = u'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = "Chemphyschem", - volume = "16", - pages = """2635-2645""", - year = "2015", + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "'Chemphyschem'", + volume = "'16'", + pages = """'2635-2645'""", + year = "'2015'", ), referenceType = "theory", + rank = 5, shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", longDesc = u""" @@ -1853,25 +1725,20 @@ ) entry( - index = 107, + index = 106, label = "CCC[CH2]-1 <=> CC[CH]C", - degeneracy = 2, - kinetics = Arrhenius( - A = (6.48E+07, 's^-1'), - n = 1.57, - Ea = (35.3, 'kcal/mol'), - T0 = (1, 'K'), - ), - rank = 3, + degeneracy = 2.0, + kinetics = Arrhenius(A=(6.48e+07, 's^-1'), n=1.57, Ea=(35.3, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["Kun Wang", "Stephanie M. Villano", "Anthony M. Dean"], - title = u'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = "Chemphyschem", - volume = "16", - pages = """2635-2645""", - year = "2015", + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "'Chemphyschem'", + volume = "'16'", + pages = """'2635-2645'""", + year = "'2015'", ), referenceType = "theory", + rank = 5, shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", longDesc = u""" @@ -1883,25 +1750,20 @@ ) entry( - index = 108, + index = 107, label = "CC[CH2] <=> [CH2]CC", - degeneracy = 3, - kinetics = Arrhenius( - A = (8.85E+04, 's^-1'), - n = 2.17, - Ea = (35.4, 'kcal/mol'), - T0 = (1, 'K'), - ), - rank = 3, + degeneracy = 3.0, + kinetics = Arrhenius(A=(88500, 's^-1'), n=2.17, Ea=(35.4, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["Kun Wang", "Stephanie M. Villano", "Anthony M. Dean"], - title = u'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = "Chemphyschem", - volume = "16", - pages = """2635-2645""", - year = "2015", + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "'Chemphyschem'", + volume = "'16'", + pages = """'2635-2645'""", + year = "'2015'", ), referenceType = "theory", + rank = 5, shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", longDesc = u""" @@ -1913,25 +1775,20 @@ ) entry( - index = 109, + index = 108, label = "CCCC[CH2] <=> CC[CH]CC", - degeneracy = 2, - kinetics = Arrhenius( - A = (1.064E+06, 's^-1'), - n = 1.93, - Ea = (33.8, 'kcal/mol'), - T0 = (1, 'K'), - ), - rank = 3, + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.064e+06, 's^-1'), n=1.93, Ea=(33.8, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["Kun Wang", "Stephanie M. Villano", "Anthony M. Dean"], - title = u'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = "Chemphyschem", - volume = "16", - pages = """2635-2645""", - year = "2015", + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "'Chemphyschem'", + volume = "'16'", + pages = """'2635-2645'""", + year = "'2015'", ), referenceType = "theory", + rank = 5, shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", longDesc = u""" @@ -1943,25 +1800,20 @@ ) entry( - index = 110, + index = 109, label = "CCC[CH2]-2 <=> [CH2]CCC", - degeneracy = 3, - kinetics = Arrhenius( - A = (1.14E+05, 's^-1'), - n = 1.74, - Ea = (19.8, 'kcal/mol'), - T0 = (1, 'K'), - ), - rank = 3, + degeneracy = 3.0, + kinetics = Arrhenius(A=(114000, 's^-1'), n=1.74, Ea=(19.8, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["Kun Wang", "Stephanie M. Villano", "Anthony M. Dean"], - title = u'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = "Chemphyschem", - volume = "16", - pages = """2635-2645""", - year = "2015", + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "'Chemphyschem'", + volume = "'16'", + pages = """'2635-2645'""", + year = "'2015'", ), referenceType = "theory", + rank = 5, shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", longDesc = u""" @@ -1973,25 +1825,20 @@ ) entry( - index = 111, + index = 110, label = "CCCCCCC[CH2]-1 <=> CCCC[CH]CCC", - degeneracy = 2, - kinetics = Arrhenius( - A = (7.54E+05, 's^-1'), - n = 1.63, - Ea = (17.9, 'kcal/mol'), - T0 = (1, 'K'), - ), - rank = 3, + degeneracy = 2.0, + kinetics = Arrhenius(A=(754000, 's^-1'), n=1.63, Ea=(17.9, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["Kun Wang", "Stephanie M. Villano", "Anthony M. Dean"], - title = u'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = "Chemphyschem", - volume = "16", - pages = """2635-2645""", - year = "2015", + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "'Chemphyschem'", + volume = "'16'", + pages = """'2635-2645'""", + year = "'2015'", ), referenceType = "theory", + rank = 5, shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", longDesc = u""" @@ -2003,25 +1850,20 @@ ) entry( - index = 112, + index = 111, label = "CCCC[CH2]-2 <=> [CH2]CCCC", - degeneracy = 3, - kinetics = Arrhenius( - A = (6.885E+04, 's^-1'), - n = 1.68, - Ea = (12.6, 'kcal/mol'), - T0 = (1, 'K'), - ), - rank = 3, + degeneracy = 3.0, + kinetics = Arrhenius(A=(68850, 's^-1'), n=1.68, Ea=(12.6, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["Kun Wang", "Stephanie M. Villano", "Anthony M. Dean"], - title = u'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = "Chemphyschem", - volume = "16", - pages = """2635-2645""", - year = "2015", + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "'Chemphyschem'", + volume = "'16'", + pages = """'2635-2645'""", + year = "'2015'", ), referenceType = "theory", + rank = 5, shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", longDesc = u""" @@ -2033,25 +1875,20 @@ ) entry( - index = 113, + index = 112, label = "CCCCC[CH2]-1 <=> C[CH]CCCC", - degeneracy = 2, - kinetics = Arrhenius( - A = (2.62E+05, 's^-1'), - n = 1.62, - Ea = (11.1, 'kcal/mol'), - T0 = (1, 'K'), - ), - rank = 3, + degeneracy = 2.0, + kinetics = Arrhenius(A=(262000, 's^-1'), n=1.62, Ea=(11.1, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["Kun Wang", "Stephanie M. Villano", "Anthony M. Dean"], - title = u'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = "Chemphyschem", - volume = "16", - pages = """2635-2645""", - year = "2015", + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "'Chemphyschem'", + volume = "'16'", + pages = """'2635-2645'""", + year = "'2015'", ), referenceType = "theory", + rank = 5, shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", longDesc = u""" @@ -2063,25 +1900,20 @@ ) entry( - index = 114, + index = 113, label = "CCCCC[CH2]-2 <=> [CH2]CCCCC", - degeneracy = 3, - kinetics = Arrhenius( - A = (3.69E+03, 's^-1'), - n = 1.79, - Ea = (11.9, 'kcal/mol'), - T0 = (1, 'K'), - ), - rank = 3, + degeneracy = 3.0, + kinetics = Arrhenius(A=(3690, 's^-1'), n=1.79, Ea=(11.9, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["Kun Wang", "Stephanie M. Villano", "Anthony M. Dean"], - title = u'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = "Chemphyschem", - volume = "16", - pages = """2635-2645""", - year = "2015", + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "'Chemphyschem'", + volume = "'16'", + pages = """'2635-2645'""", + year = "'2015'", ), referenceType = "theory", + rank = 5, shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", longDesc = u""" @@ -2093,25 +1925,20 @@ ) entry( - index = 115, + index = 114, label = "CCCCCC[CH2]-1 <=> C[CH]CCCCC", - degeneracy = 2, - kinetics = Arrhenius( - A = (2.58E+04, 's^-1'), - n = 1.67, - Ea = (10.2, 'kcal/mol'), - T0 = (1, 'K'), - ), - rank = 3, + degeneracy = 2.0, + kinetics = Arrhenius(A=(25800, 's^-1'), n=1.67, Ea=(10.2, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["Kun Wang", "Stephanie M. Villano", "Anthony M. Dean"], - title = u'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = "Chemphyschem", - volume = "16", - pages = """2635-2645""", - year = "2015", + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "'Chemphyschem'", + volume = "'16'", + pages = """'2635-2645'""", + year = "'2015'", ), referenceType = "theory", + rank = 5, shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", longDesc = u""" @@ -2123,25 +1950,20 @@ ) entry( - index = 116, + index = 115, label = "CCCCCC[CH2]-2 <=> [CH2]CCCCCC", - degeneracy = 3, - kinetics = Arrhenius( - A = (6.42E+01, 's^-1'), - n = 2.10, - Ea = (15.1, 'kcal/mol'), - T0 = (1, 'K'), - ), - rank = 3, + degeneracy = 3.0, + kinetics = Arrhenius(A=(64.2, 's^-1'), n=2.1, Ea=(15.1, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["Kun Wang", "Stephanie M. Villano", "Anthony M. Dean"], - title = u'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = "Chemphyschem", - volume = "16", - pages = """2635-2645""", - year = "2015", + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "'Chemphyschem'", + volume = "'16'", + pages = """'2635-2645'""", + year = "'2015'", ), referenceType = "theory", + rank = 5, shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", longDesc = u""" @@ -2153,25 +1975,20 @@ ) entry( - index = 117, + index = 116, label = "CCCCCCC[CH2]-2 <=> C[CH]CCCCCC", - degeneracy = 2, - kinetics = Arrhenius( - A = (10.62E+02, 's^-1'), - n = 1.81, - Ea = (13.2, 'kcal/mol'), - T0 = (1, 'K'), - ), - rank = 3, + degeneracy = 2.0, + kinetics = Arrhenius(A=(1062, 's^-1'), n=1.81, Ea=(13.2, 'kcal/mol'), T0=(1, 'K')), reference = Article( - authors = ["Kun Wang", "Stephanie M. Villano", "Anthony M. Dean"], - title = u'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', - journal = "Chemphyschem", - volume = "16", - pages = """2635-2645""", - year = "2015", + authors = ["'Kun Wang'", "'Stephanie M. Villano'", "'Anthony M. Dean'"], + title = 'The Impact of Resonance Stabilization on the Intramolecular H-atom Shift Reactions of Hydrocarbon Radicals', + journal = "'Chemphyschem'", + volume = "'16'", + pages = """'2635-2645'""", + year = "'2015'", ), referenceType = "theory", + rank = 5, shortDesc = u"""TST calculations at CBS-QB3//B3LYP/6-31G(d) level with 1-D hindered rotor corrections""", longDesc = u""" @@ -2183,12 +2000,11 @@ ) entry( - index = 118, + index = 117, label = "C3H3O2 <=> C3H3O2-2", degeneracy = 2.0, kinetics = Arrhenius(A=(3.427, 's^-1'), n=3.311, Ea=(30.765, 'kcal/mol'), T0=(1, 'K')), - rank = 3, - shortDesc = u"""""", + rank = 5, longDesc = u""" Quantum chemistry calculations at the CBS-QB3 level with 1D rotor consideration @@ -2197,21 +2013,20 @@ ) entry( - index = 119, + index = 118, label = "C4H5 <=> C4H5-2", degeneracy = 3.0, kinetics = Arrhenius(A=(3.992e-05, 's^-1'), n=4.805, Ea=(56.041, 'kcal/mol'), T0=(1, 'K')), - rank = 2, reference = Article( - authors = ['Ribeiro, J. M.', 'Mebel, A. M.'], - title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = 'Physical Chemistry Chemical Physics', - volume = '19 (22)', - pages = '14543-14554', - year = '2017', + authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (22)'", + pages = """'14543-14554'""", + year = "'2017'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 4, longDesc = u""" CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ @@ -2219,21 +2034,20 @@ ) entry( - index = 120, + index = 119, label = "C4H5-3 <=> C4H5-4", degeneracy = 3.0, kinetics = Arrhenius(A=(606700, 's^-1'), n=2.347, Ea=(51.259, 'kcal/mol'), T0=(1, 'K')), - rank = 2, reference = Article( - authors = ['Ribeiro, J. M.', 'Mebel, A. M.'], - title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = 'Physical Chemistry Chemical Physics', - volume = '19 (22)', - pages = '14543-14554', - year = '2017', + authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (22)'", + pages = """'14543-14554'""", + year = "'2017'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 4, longDesc = u""" CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ @@ -2241,42 +2055,41 @@ ) entry( - index = 121, + index = 120, label = "C4H5-5 <=> C4H5-6", degeneracy = 2.0, kinetics = Arrhenius(A=(5.471e+06, 's^-1'), n=1.841, Ea=(29.797, 'kcal/mol'), T0=(1, 'K')), - rank = 2, reference = Article( - authors = ['Ribeiro, J. M.', 'Mebel, A. M.'], - title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = 'Physical Chemistry Chemical Physics', - volume = '19 (22)', - pages = '14543-14554', - year = '2017', + authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (22)'", + pages = """'14543-14554'""", + year = "'2017'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 4, longDesc = u""" CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ """, ) + entry( - index = 122, + index = 121, label = "C4H5-7 <=> C4H5-8", degeneracy = 1.0, kinetics = Arrhenius(A=(481900, 's^-1'), n=2.375, Ea=(40.143, 'kcal/mol'), T0=(1, 'K')), - rank = 2, reference = Article( - authors = ['Ribeiro, J. M.', 'Mebel, A. M.'], - title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = 'Physical Chemistry Chemical Physics', - volume = '19 (22)', - pages = '14543-14554', - year = '2017', + authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (22)'", + pages = """'14543-14554'""", + year = "'2017'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 4, longDesc = u""" CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ @@ -2284,21 +2097,20 @@ ) entry( - index = 123, + index = 122, label = "C4H5-2 <=> C4H5", degeneracy = 2.0, kinetics = Arrhenius(A=(0.005931, 's^-1'), n=4.271, Ea=(56.912, 'kcal/mol'), T0=(1, 'K')), - rank = 2, reference = Article( - authors = ['Ribeiro, J. M.', 'Mebel, A. M.'], - title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = 'Physical Chemistry Chemical Physics', - volume = '19 (22)', - pages = '14543-14554', - year = '2017', + authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (22)'", + pages = """'14543-14554'""", + year = "'2017'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 4, longDesc = u""" CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ @@ -2306,21 +2118,20 @@ ) entry( - index = 124, + index = 123, label = "C4H5-4 <=> C4H5-3", degeneracy = 1.0, kinetics = Arrhenius(A=(1.63e+08, 's^-1'), n=1.73, Ea=(49.649, 'kcal/mol'), T0=(1, 'K')), - rank = 2, reference = Article( - authors = ['Ribeiro, J. M.', 'Mebel, A. M.'], - title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = 'Physical Chemistry Chemical Physics', - volume = '19 (22)', - pages = '14543-14554', - year = '2017', + authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (22)'", + pages = """'14543-14554'""", + year = "'2017'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 4, longDesc = u""" CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ @@ -2328,21 +2139,20 @@ ) entry( - index = 125, + index = 124, label = "C4H5-6 <=> C4H5-5", degeneracy = 3.0, kinetics = Arrhenius(A=(5.11e+06, 's^-1'), n=1.95, Ea=(42.693, 'kcal/mol'), T0=(1, 'K')), - rank = 2, reference = Article( - authors = ['Ribeiro, J. M.', 'Mebel, A. M.'], - title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = 'Physical Chemistry Chemical Physics', - volume = '19 (22)', - pages = '14543-14554', - year = '2017', + authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (22)'", + pages = """'14543-14554'""", + year = "'2017'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 4, longDesc = u""" CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ @@ -2350,21 +2160,20 @@ ) entry( - index = 126, + index = 125, label = "C4H5-8 <=> C4H5-7", degeneracy = 2.0, kinetics = Arrhenius(A=(2.189e+07, 's^-1'), n=1.951, Ea=(50.732, 'kcal/mol'), T0=(1, 'K')), - rank = 2, reference = Article( - authors = ['Ribeiro, J. M.', 'Mebel, A. M.'], - title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = 'Physical Chemistry Chemical Physics', - volume = '19 (22)', - pages = '14543-14554', - year = '2017', + authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (22)'", + pages = """'14543-14554'""", + year = "'2017'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 4, longDesc = u""" CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ @@ -2372,21 +2181,20 @@ ) entry( - index = 127, + index = 126, label = "C7H7-11 <=> C7H7-12", degeneracy = 2.0, kinetics = Arrhenius(A=(74200, 's^-1'), n=2.23, Ea=(10.59, 'kcal/mol'), T0=(1, 'K')), - rank = 2, reference = Article( - authors = ['da Silva, G.', 'Cole, J. A.', 'Bozzelli, J. W.'], - title = u'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', - journal = 'The Journal of Physical Chemistry A', - volume = '114 (6)', - pages = '2275-2283', - year = '2010', + authors = ["'da Silva, G.'", "'Cole, J. A.'", "'Bozzelli, J. W.'"], + title = 'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', + journal = "'The Journal of Physical Chemistry A'", + volume = "'114 (6)'", + pages = """'2275-2283'""", + year = "'2010'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 4, longDesc = u""" G3SX//B3LYP/6-31G(2df,p) @@ -2394,21 +2202,20 @@ ) entry( - index = 128, + index = 127, label = "C7H7-7 <=> C7H7-8", degeneracy = 1.0, kinetics = Arrhenius(A=(11700, 's^-1'), n=2.78, Ea=(62.71, 'kcal/mol'), T0=(1, 'K')), - rank = 2, reference = Article( - authors = ['da Silva, G.', 'Cole, J. A.', 'Bozzelli, J. W.'], - title = u'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', - journal = 'The Journal of Physical Chemistry A', - volume = '114 (6)', - pages = '2275-2283', - year = '2010', + authors = ["'da Silva, G.'", "'Cole, J. A.'", "'Bozzelli, J. W.'"], + title = 'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', + journal = "'The Journal of Physical Chemistry A'", + volume = "'114 (6)'", + pages = """'2275-2283'""", + year = "'2010'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 4, longDesc = u""" G3SX//B3LYP/6-31G(2df,p) @@ -2416,21 +2223,20 @@ ) entry( - index = 129, + index = 128, label = "C7H7-13 <=> C7H7-14", degeneracy = 1.0, kinetics = Arrhenius(A=(2.48e+06, 's^-1'), n=1.85, Ea=(26.83, 'kcal/mol'), T0=(1, 'K')), - rank = 2, reference = Article( - authors = ['da Silva, G.', 'Cole, J. A.', 'Bozzelli, J. W.'], - title = u'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', - journal = 'The Journal of Physical Chemistry A', - volume = '114 (6)', - pages = '2275-2283', - year = '2010', + authors = ["'da Silva, G.'", "'Cole, J. A.'", "'Bozzelli, J. W.'"], + title = 'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', + journal = "'The Journal of Physical Chemistry A'", + volume = "'114 (6)'", + pages = """'2275-2283'""", + year = "'2010'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 4, longDesc = u""" G3SX//B3LYP/6-31G(2df,p) From 26eb5ffd544bef5480f4cd0f4ca516ba228d337b Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Thu, 14 Jun 2018 15:06:16 -0400 Subject: [PATCH 150/203] rank update intra_NO2_ONO_conversion --- .../intra_NO2_ONO_conversion/groups.py | 23 ++++++++++--------- .../training/dictionary.txt | 18 --------------- .../training/reactions.py | 1 - 3 files changed, 12 insertions(+), 30 deletions(-) diff --git a/input/kinetics/families/intra_NO2_ONO_conversion/groups.py b/input/kinetics/families/intra_NO2_ONO_conversion/groups.py index 6bd214785f..b4d2fde18a 100644 --- a/input/kinetics/families/intra_NO2_ONO_conversion/groups.py +++ b/input/kinetics/families/intra_NO2_ONO_conversion/groups.py @@ -11,6 +11,7 @@ reverse = "intra_ONO_NO2_migration" +reversible = True recipe(actions=[ ['BREAK_BOND', '*1', 1, '*2'], ['FORM_BOND', '*1', 1, '*3'], @@ -19,30 +20,30 @@ ]) entry( - index = 1, + index = 0, label = "RNO2", group = """ -1 *1 R u0 p0 c0 {2,S} +1 *1 R u0 p0 c0 {2,S} 2 *2 N5dc u0 p0 c+1 {1,S} {3,S} {4,D} 3 *3 O0sc u0 p3 c-1 {2,S} -4 O2d u0 p2 c0 {2,D} +4 O2d u0 p2 c0 {2,D} """, kinetics = None, ) - + entry( - index = 2, + index = 1, label = "CH3NO2", group = """ -1 *1 Cs u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +1 *1 Cs u0 p0 c0 {2,S} {5,S} {6,S} {7,S} 2 *2 N5dc u0 p0 c+1 {1,S} {3,S} {4,D} 3 *3 O0sc u0 p3 c-1 {2,S} -4 O2d u0 p2 c0 {2,D} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} +4 O2d u0 p2 c0 {2,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} """, kinetics = None, ) @@ -50,7 +51,7 @@ tree( """ L1: RNO2 - L2: CH3NO2 + L2: CH3NO2 """ ) diff --git a/input/kinetics/families/intra_NO2_ONO_conversion/training/dictionary.txt b/input/kinetics/families/intra_NO2_ONO_conversion/training/dictionary.txt index 34dbd9d400..e69de29bb2 100644 --- a/input/kinetics/families/intra_NO2_ONO_conversion/training/dictionary.txt +++ b/input/kinetics/families/intra_NO2_ONO_conversion/training/dictionary.txt @@ -1,18 +0,0 @@ -CH3NO2 -1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *2 N u0 p0 c+1 {1,S} {3,S} {4,D} -3 *3 O u0 p3 c-1 {2,S} -4 O u0 p2 c0 {2,D} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} - -CH3ONO -1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *3 O u0 p2 c0 {1,S} {3,S} -3 *2 N u0 p1 c0 {2,S} {4,D} -4 O u0 p2 c0 {3,D} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} - diff --git a/input/kinetics/families/intra_NO2_ONO_conversion/training/reactions.py b/input/kinetics/families/intra_NO2_ONO_conversion/training/reactions.py index f84b560926..c1d28860a1 100644 --- a/input/kinetics/families/intra_NO2_ONO_conversion/training/reactions.py +++ b/input/kinetics/families/intra_NO2_ONO_conversion/training/reactions.py @@ -7,4 +7,3 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ - From e52c42f384a70ea36316c0363aca4d0c5763d63a Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Thu, 14 Jun 2018 15:06:31 -0400 Subject: [PATCH 151/203] rank update intra_OH_migration --- .../families/intra_OH_migration/groups.py | 171 +++++++++--------- .../families/intra_OH_migration/rules.py | 16 +- 2 files changed, 94 insertions(+), 93 deletions(-) diff --git a/input/kinetics/families/intra_OH_migration/groups.py b/input/kinetics/families/intra_OH_migration/groups.py index 83a178141e..8a3bfa2e2c 100644 --- a/input/kinetics/families/intra_OH_migration/groups.py +++ b/input/kinetics/families/intra_OH_migration/groups.py @@ -13,6 +13,7 @@ reverse = "none" +reversible = True recipe(actions=[ ['BREAK_BOND', '*2', 1, '*3'], ['FORM_BOND', '*1', 1, '*3'], @@ -23,14 +24,14 @@ boundaryAtoms = ["*1", "*2"] entry( - index = 1, + index = 0, label = "RnOOH", group = "OR{ROOH, R2OOH, R3OOH, R4OOH}", kinetics = None, ) entry( - index = 2, + index = 1, label = "Y_rad_out", group = """ @@ -40,7 +41,7 @@ ) entry( - index = 3, + index = 2, label = "ROOH", group = """ @@ -53,7 +54,7 @@ ) entry( - index = 4, + index = 3, label = "R2OOH", group = """ @@ -67,7 +68,7 @@ ) entry( - index = 5, + index = 4, label = "R2OOH_S", group = """ @@ -81,7 +82,7 @@ ) entry( - index = 6, + index = 5, label = "R2OOH_D", group = """ @@ -95,7 +96,7 @@ ) entry( - index = 7, + index = 6, label = "R3OOH", group = """ @@ -110,7 +111,7 @@ ) entry( - index = 8, + index = 7, label = "R3OOH_SS", group = """ @@ -125,7 +126,7 @@ ) entry( - index = 9, + index = 8, label = "R3OOH_SD", group = """ @@ -140,7 +141,7 @@ ) entry( - index = 10, + index = 9, label = "R3OOH_DS", group = """ @@ -155,7 +156,7 @@ ) entry( - index = 11, + index = 10, label = "R4OOH", group = """ @@ -171,7 +172,7 @@ ) entry( - index = 12, + index = 11, label = "R4OOH_SSS", group = """ @@ -187,7 +188,7 @@ ) entry( - index = 13, + index = 12, label = "R4OOH_SSD", group = """ @@ -203,7 +204,7 @@ ) entry( - index = 14, + index = 13, label = "R4OOH_SDS", group = """ @@ -219,7 +220,7 @@ ) entry( - index = 15, + index = 14, label = "R4OOH_DSS", group = """ @@ -235,7 +236,7 @@ ) entry( - index = 16, + index = 15, label = "R4OOH_DSD", group = """ @@ -251,28 +252,28 @@ ) entry( - index = 17, - label = "Cd_rad_out_double", + index = 16, + label = "Cd_rad_out", group = """ -1 *1 [Cd,Cdd] u1 {2,D} -2 Cd u0 {1,D} +1 *1 [Cd,Cdd] u1 """, kinetics = None, ) entry( - index = 18, - label = "Cd_rad_out", + index = 17, + label = "Cd_rad_out_double", group = """ -1 *1 [Cd,Cdd] u1 +1 *1 [Cd,Cdd] u1 {2,D} +2 Cd u0 {1,D} """, kinetics = None, ) entry( - index = 19, + index = 18, label = "Cd_rad_out_H", group = """ @@ -283,7 +284,7 @@ ) entry( - index = 20, + index = 19, label = "Cd_rad_out_ND", group = """ @@ -294,7 +295,7 @@ ) entry( - index = 21, + index = 20, label = "Cd_rad_out_De", group = """ @@ -305,7 +306,7 @@ ) entry( - index = 22, + index = 21, label = "C_rad_out_single", group = """ @@ -316,158 +317,158 @@ kinetics = None, ) +entry( + index = 22, + label = "C_rad_out_noH", + group = +""" +1 *1 C u1 {2,S} {3,S} +2 R!H u0 {1,S} +3 R!H u0 {1,S} +""", + kinetics = None, +) + entry( index = 23, - label = "C_rad_out_2H", + label = "C_rad_out_NonDe", group = """ -1 *1 C u1 {2,S} {3,S} -2 H u0 {1,S} -3 H u0 {1,S} +1 *1 C u1 {2,S} {3,S} +2 [Cs,O,S] u0 {1,S} +3 [Cs,O,S] u0 {1,S} """, kinetics = None, ) entry( index = 24, - label = "C_rad_out_1H", + label = "C_rad_out_Cs2", group = """ -1 *1 C u1 {2,S} {3,S} -2 H u0 {1,S} -3 R!H u0 {1,S} +1 *1 C u1 {2,S} {3,S} +2 Cs u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) entry( index = 25, - label = "C_rad_out_H/NonDeC", + label = "C_rad_out_NDMustO", group = """ -1 *1 C u1 {2,S} {3,S} -2 H u0 {1,S} -3 Cs u0 {1,S} +1 *1 C u1 {2,S} {3,S} +2 O u0 {1,S} +3 [Cs,O,S] u0 {1,S} """, kinetics = None, ) entry( index = 26, - label = "C_rad_out_H/NonDeO", + label = "C_rad_out_OneDe", group = """ -1 *1 C u1 {2,S} {3,S} -2 H u0 {1,S} -3 [O,S] u0 {1,S} +1 *1 C u1 {2,S} {3,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cs,O,S] u0 {1,S} """, kinetics = None, ) entry( index = 27, - label = "C_rad_out_H/OneDe", + label = "C_rad_out_OneDe/Cs", group = """ 1 *1 C u1 {2,S} {3,S} -2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) entry( index = 28, - label = "C_rad_out_noH", + label = "C_rad_out_OneDe/O", group = """ -1 *1 C u1 {2,S} {3,S} -2 R!H u0 {1,S} -3 R!H u0 {1,S} +1 *1 C u1 {2,S} {3,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [O,S] u0 {1,S} """, kinetics = None, ) entry( index = 29, - label = "C_rad_out_NonDe", + label = "C_rad_out_TwoDe", group = """ -1 *1 C u1 {2,S} {3,S} -2 [Cs,O,S] u0 {1,S} -3 [Cs,O,S] u0 {1,S} +1 *1 C u1 {2,S} {3,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( index = 30, - label = "C_rad_out_Cs2", + label = "C_rad_out_1H", group = """ -1 *1 C u1 {2,S} {3,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} +1 *1 C u1 {2,S} {3,S} +2 H u0 {1,S} +3 R!H u0 {1,S} """, kinetics = None, ) entry( index = 31, - label = "C_rad_out_NDMustO", + label = "C_rad_out_H/NonDeC", group = """ -1 *1 C u1 {2,S} {3,S} -2 O u0 {1,S} -3 [Cs,O,S] u0 {1,S} +1 *1 C u1 {2,S} {3,S} +2 H u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) entry( index = 32, - label = "C_rad_out_OneDe", + label = "C_rad_out_H/NonDeO", group = """ -1 *1 C u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 [Cs,O,S] u0 {1,S} +1 *1 C u1 {2,S} {3,S} +2 H u0 {1,S} +3 [O,S] u0 {1,S} """, kinetics = None, ) entry( index = 33, - label = "C_rad_out_OneDe/Cs", + label = "C_rad_out_H/OneDe", group = """ 1 *1 C u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 Cs u0 {1,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( index = 34, - label = "C_rad_out_OneDe/O", - group = -""" -1 *1 C u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 [O,S] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 35, - label = "C_rad_out_TwoDe", + label = "C_rad_out_2H", group = """ -1 *1 C u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *1 C u1 {2,S} {3,S} +2 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) diff --git a/input/kinetics/families/intra_OH_migration/rules.py b/input/kinetics/families/intra_OH_migration/rules.py index 57144f84be..06a6e9e131 100644 --- a/input/kinetics/families/intra_OH_migration/rules.py +++ b/input/kinetics/families/intra_OH_migration/rules.py @@ -31,7 +31,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 calculations (Catherina Wijaya). Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d) level.""", ) @@ -46,7 +46,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 calculations (Catherina Wijaya). Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d) level.""", ) @@ -61,7 +61,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 calculations (Catherina Wijaya). Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d) level.""", ) @@ -76,7 +76,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 calculations (Catherina Wijaya). Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d) level.""", ) @@ -91,7 +91,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 calculations (Catherina Wijaya). Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d) level.""", ) @@ -106,7 +106,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 calculations (Catherina Wijaya). Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d) level.""", ) @@ -121,7 +121,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 calculations (Catherina Wijaya). Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d) level.""", ) @@ -136,7 +136,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CBS-QB3 calculations (Catherina Wijaya). Treatment of hindered rotor included; hindered rotor PES are done at B3LYP/6-31g(d) level.""", ) From 436501abcc6147a51ee54f5bba6d26fa4fc1fae5 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Thu, 14 Jun 2018 15:06:59 -0400 Subject: [PATCH 152/203] rank update Intra_R_Add_Endocyclic --- .../families/Intra_R_Add_Endocyclic/groups.py | 3 +- .../families/Intra_R_Add_Endocyclic/rules.py | 24 +- .../training/dictionary.txt | 8410 ++++++++--------- .../training/reactions.py | 2477 +++-- 4 files changed, 5409 insertions(+), 5505 deletions(-) diff --git a/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py b/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py index 405a4746b9..50c2bc457a 100644 --- a/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py +++ b/input/kinetics/families/Intra_R_Add_Endocyclic/groups.py @@ -11,6 +11,7 @@ reverse = "Ring_Open_Endo_Cycli_Radical" +reversible = True recipe(actions=[ ['CHANGE_BOND', '*2', -1, '*3'], ['FORM_BOND', '*1', 1, '*3'], @@ -32,7 +33,7 @@ label = "multiplebond_intra", group = """ -1 *2 [Cd,Ct,Cb,Cbf,CO,CS,Cdd,N,S4d,S6d,S6dd] u0 {2,[D,T,B]} +1 *2 [Cd,Ct,Cb,Cbf,CO,CS,Cdd,N,S4d,S6d,S6dd] u0 {2,[D,T,B]} 2 *3 [Cd,Ct,Cb,Cbf,O2d,S2d,Cdd,N] u0 c0 {1,[D,T,B]} """, kinetics = None, diff --git a/input/kinetics/families/Intra_R_Add_Endocyclic/rules.py b/input/kinetics/families/Intra_R_Add_Endocyclic/rules.py index 25203d63f9..78df38b45f 100644 --- a/input/kinetics/families/Intra_R_Add_Endocyclic/rules.py +++ b/input/kinetics/families/Intra_R_Add_Endocyclic/rules.py @@ -17,7 +17,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, ) entry( @@ -31,7 +31,7 @@ Tmin = (300, 'K'), Tmax = (1600, 'K'), ), - rank = 2, + rank = 4, ) entry( @@ -45,7 +45,7 @@ Tmin = (300, 'K'), Tmax = (1600, 'K'), ), - rank = 5, + rank = 10, ) entry( @@ -59,7 +59,7 @@ Tmin = (300, 'K'), Tmax = (1600, 'K'), ), - rank = 5, + rank = 10, ) entry( @@ -73,7 +73,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Guess""", ) @@ -88,7 +88,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CBS-QB3, 1d-hr by CAC""", ) @@ -103,7 +103,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Guess""", ) @@ -118,7 +118,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""same reaction as above""", ) @@ -133,7 +133,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""BMK/cbsb7 + 1D-HR""", ) @@ -148,7 +148,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""BMK/cbsb7 + 1D-HR""", ) @@ -163,7 +163,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Guess, i.e. 821""", ) @@ -178,7 +178,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Guess, i.e. 822""", ) diff --git a/input/kinetics/families/Intra_R_Add_Endocyclic/training/dictionary.txt b/input/kinetics/families/Intra_R_Add_Endocyclic/training/dictionary.txt index fb330539d5..a979d963d2 100755 --- a/input/kinetics/families/Intra_R_Add_Endocyclic/training/dictionary.txt +++ b/input/kinetics/families/Intra_R_Add_Endocyclic/training/dictionary.txt @@ -1,978 +1,1235 @@ -C6H9-3 +C10H11-42 multiplicity 2 -1 *5 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} -2 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} -3 *2 C u0 p0 c0 {1,S} {5,D} {12,S} -4 *4 C u0 p0 c0 {1,S} {6,D} {13,S} -5 *3 C u0 p0 c0 {3,D} {14,S} {15,S} -6 *1 C u1 p0 c0 {2,S} {4,D} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} +1 C u0 p0 c0 {2,D} {11,S} {12,S} +2 C u0 p0 c0 {1,D} {6,S} {17,S} +3 *5 C u0 p0 c0 {4,D} {5,S} {15,S} +4 *4 C u0 p0 c0 {3,D} {7,S} {13,S} +5 *2 C u0 p0 c0 {3,S} {8,D} {14,S} +6 C u0 p0 c0 {2,S} {9,D} {16,S} +7 *1 C u1 p0 c0 {4,S} {10,S} {18,S} +8 *3 C u0 p0 c0 {5,D} {10,S} {19,S} +9 C u0 p0 c0 {6,D} {10,S} {20,S} +10 C u0 p0 c0 {7,S} {8,S} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} -C6H9-2 +C10H11-40 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} -2 *3 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} -3 *5 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} -4 *4 C u0 p0 c0 {1,S} {3,S} {6,D} -5 *2 C u1 p0 c0 {2,S} {3,S} {13,S} -6 C u0 p0 c0 {4,D} {14,S} {15,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,D} {11,S} {12,S} +2 C u0 p0 c0 {1,D} {3,S} {15,S} +3 C u0 p0 c0 {2,S} {7,D} {14,S} +4 *5 C u0 p0 c0 {5,S} {6,D} {13,S} +5 *2 C u1 p0 c0 {4,S} {10,S} {17,S} +6 *6 C u0 p0 c0 {4,D} {8,S} {16,S} +7 C u0 p0 c0 {3,D} {9,S} {18,S} +8 *4 C u0 p0 c0 {6,S} {9,S} {10,S} {19,S} +9 *1 C u0 p0 c0 {7,S} {8,S} {10,S} {21,S} +10 *3 C u0 p0 c0 {5,S} {8,S} {9,S} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {9,S} + +C10H11-41 +multiplicity 2 +1 C u0 p0 c0 {2,D} {11,S} {12,S} +2 C u0 p0 c0 {1,D} {3,S} {15,S} +3 C u0 p0 c0 {2,S} {6,D} {14,S} +4 *5 C u0 p0 c0 {5,S} {7,D} {13,S} +5 *2 C u1 p0 c0 {4,S} {10,S} {18,S} +6 C u0 p0 c0 {3,D} {8,S} {16,S} +7 *4 C u0 p0 c0 {4,D} {9,S} {17,S} +8 C u0 p0 c0 {6,S} {9,S} {10,S} {19,S} +9 *1 C u0 p0 c0 {7,S} {8,S} {10,S} {20,S} +10 *3 C u0 p0 c0 {5,S} {8,S} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C7H9-36 +multiplicity 2 +1 *5 C u0 p0 c0 {2,D} {3,S} {10,S} +2 *4 C u0 p0 c0 {1,D} {4,S} {9,S} +3 *2 C u0 p0 c0 {1,S} {5,D} {8,S} +4 *1 C u1 p0 c0 {2,S} {7,S} {11,S} +5 *3 C u0 p0 c0 {3,D} {6,S} {7,S} +6 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +7 C u0 p0 c0 {4,S} {5,S} {15,S} {16,S} +8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C7H9-37 +multiplicity 2 +1 *1 C u1 p0 c0 {6,S} {8,S} {9,S} +2 *2 C u0 p0 c0 {3,S} {4,D} {11,S} +3 *5 C u0 p0 c0 {2,S} {5,D} {10,S} +4 *3 C u0 p0 c0 {2,D} {7,S} {12,S} +5 *6 C u0 p0 c0 {3,D} {6,S} {7,S} +6 *4 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} +7 C u0 p0 c0 {4,S} {5,S} {13,S} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} 15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} -C6H9-6 +3-methylcycloheptyl multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} -2 *5 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} -3 *3 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} -4 *1 C u0 p0 c0 {1,S} {3,S} {6,D} -5 *2 C u1 p0 c0 {2,S} {3,S} {13,S} -6 C u0 p0 c0 {4,D} {14,S} {15,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} +1 *3 C u0 p0 c0 {2,S} {7,S} {9,S} {10,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {11,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +4 *7 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +5 *6 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {18,S} {19,S} +7 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {20,S} +8 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} -C6H9-5 +C7H9-35 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 *4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} -3 *2 C u0 p0 c0 {1,S} {4,D} {11,S} -4 *3 C u0 p0 c0 {3,D} {12,S} {13,S} -5 C u0 p0 c0 {6,D} {14,S} {15,S} -6 *1 C u1 p0 c0 {2,S} {5,D} -7 H u0 p0 c0 {1,S} +1 *5 C u0 p0 c0 {2,D} {3,S} {8,S} +2 *4 C u0 p0 c0 {1,D} {6,S} {10,S} +3 *2 C u1 p0 c0 {1,S} {7,S} {9,S} +4 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {6,S} {7,S} {14,S} {15,S} +6 *1 C u0 p0 c0 {2,S} {5,S} {7,S} {16,S} +7 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} -C6H9-4 +C7H9-32 multiplicity 2 -1 *3 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} -2 *5 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} -4 *1 C u0 p0 c0 {1,S} {3,S} {6,D} -5 *2 C u1 p0 c0 {1,S} {2,S} {14,S} -6 *4 C u0 p0 c0 {2,S} {4,D} {15,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} +1 C u0 p0 c0 {2,D} {6,S} {8,S} +2 C u0 p0 c0 {1,D} {7,S} {9,S} +3 *2 C u1 p0 c0 {6,S} {7,S} {10,S} +4 *4 C u0 p0 c0 {5,S} {6,S} {11,S} {12,S} +5 *1 C u0 p0 c0 {4,S} {7,S} {13,S} {14,S} +6 *5 C u0 p0 c0 {1,S} {3,S} {4,S} {15,S} +7 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} -C5H5-2 -multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *4 C u0 p0 c0 {1,S} {3,D} {8,S} -3 *1 C u0 p0 c0 {2,D} {4,S} {9,S} -4 *3 C u0 p0 c0 {3,S} {5,D} {10,S} -5 *2 C u1 p0 c0 {1,S} {4,D} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} - -C7H11 +C7H9-33 multiplicity 2 -1 *5 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} -2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -3 *2 C u0 p0 c0 {1,S} {2,S} {5,D} -4 *4 C u0 p0 c0 {1,S} {6,D} {7,S} -5 *3 C u0 p0 c0 {3,D} {13,S} {14,S} -6 C u0 p0 c0 {4,D} {15,S} {16,S} -7 *1 C u1 p0 c0 {4,S} {17,S} {18,S} +1 *1 C u1 p0 c0 {7,S} {8,S} {9,S} +2 *5 C u0 p0 c0 {3,S} {4,D} {10,S} +3 *2 C u0 p0 c0 {2,S} {5,D} {11,S} +4 *6 C u0 p0 c0 {2,D} {7,S} {12,S} +5 *3 C u0 p0 c0 {3,D} {7,S} {13,S} +6 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} +7 *4 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {7,S} -C5H5 +C7H9-30 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 *4 C u0 p0 c0 {1,S} {4,D} {8,S} -3 *2 C u0 p0 c0 {1,S} {5,T} -4 *1 C u1 p0 c0 {2,D} {9,S} -5 *3 C u0 p0 c0 {3,T} {10,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} - -C5H7 -multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 *2 C u0 p0 c0 {1,S} {4,D} {8,S} -3 *4 C u0 p0 c0 {1,S} {5,D} {9,S} -4 *3 C u0 p0 c0 {2,D} {10,S} {11,S} -5 *1 C u1 p0 c0 {3,D} {12,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} - -C6H7-3 -multiplicity 2 -1 *5 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} -2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -3 *4 C u0 p0 c0 {1,S} {2,S} {5,D} -4 *2 C u0 p0 c0 {1,S} {6,T} -5 *1 C u1 p0 c0 {3,D} {12,S} -6 *3 C u0 p0 c0 {4,T} {13,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} - -C6H7-2 -multiplicity 2 -1 *5 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} -2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -3 *1 C u0 p0 c0 {2,S} {4,D} {5,S} -4 *4 C u0 p0 c0 {1,S} {3,D} {12,S} -5 *3 C u0 p0 c0 {3,S} {6,D} {13,S} -6 *2 C u1 p0 c0 {1,S} {5,D} -7 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {5,D} {8,S} {9,S} +2 *6 C u0 p0 c0 {3,D} {5,S} {10,S} +3 *4 C u0 p0 c0 {2,D} {6,S} {12,S} +4 *2 C u1 p0 c0 {5,S} {7,S} {11,S} +5 *5 C u0 p0 c0 {1,D} {2,S} {4,S} +6 *1 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} +7 *3 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} - -C6H7-5 -multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} -2 *5 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} -3 C u0 p0 c0 {4,D} {11,S} {12,S} -4 *1 C u1 p0 c0 {1,S} {3,D} -5 *2 C u0 p0 c0 {2,S} {6,T} -6 *3 C u0 p0 c0 {5,T} {13,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} -C6H7-4 +C7H9-31 multiplicity 2 -1 *5 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} -2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -3 *4 C u0 p0 c0 {1,S} {2,S} {4,D} -4 *1 C u0 p0 c0 {3,D} {5,S} {12,S} -5 *3 C u0 p0 c0 {4,S} {6,D} {13,S} -6 *2 C u1 p0 c0 {1,S} {5,D} -7 H u0 p0 c0 {1,S} +1 *1 C u1 p0 c0 {6,S} {8,S} {9,S} +2 *3 C u0 p0 c0 {3,S} {4,D} {10,S} +3 C u0 p0 c0 {2,S} {5,D} {11,S} +4 *2 C u0 p0 c0 {2,D} {7,S} {12,S} +5 C u0 p0 c0 {3,D} {7,S} {13,S} +6 *4 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} +7 *5 C u0 p0 c0 {4,S} {5,S} {6,S} {16,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} -C6H7-6 +C10H9-28 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 *5 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} -3 *1 C u0 p0 c0 {1,S} {4,S} {5,D} -4 *3 C u0 p0 c0 {3,S} {6,D} {11,S} -5 C u0 p0 c0 {3,D} {12,S} {13,S} -6 *2 C u1 p0 c0 {2,S} {4,D} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} +1 *1 C u1 p0 c0 {2,D} {11,S} +2 *4 C u0 p0 c0 {1,D} {3,S} {12,S} +3 *2 C u0 p0 c0 {2,S} {9,D} {18,S} +4 C u0 p0 c0 {5,B} {7,B} {14,S} +5 C u0 p0 c0 {4,B} {6,B} {15,S} +6 C u0 p0 c0 {5,B} {8,B} {16,S} +7 C u0 p0 c0 {4,B} {10,B} {13,S} +8 C u0 p0 c0 {6,B} {10,B} {17,S} +9 *3 C u0 p0 c0 {3,D} {10,S} {19,S} +10 C u0 p0 c0 {7,B} {8,B} {9,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {9,S} -C7H11-4 +C10H9-29 multiplicity 2 -1 *3 C u0 p0 c0 {5,S} {6,S} {10,S} {11,S} -2 *5 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} -4 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} -5 *2 C u1 p0 c0 {1,S} {2,S} {3,S} -6 *1 C u0 p0 c0 {1,S} {4,S} {7,D} -7 *4 C u0 p0 c0 {2,S} {6,D} {18,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {1,S} +1 *1 C u1 p0 c0 {2,D} {11,S} +2 *4 C u0 p0 c0 {1,D} {3,S} {12,S} +3 *6 C u0 p0 c0 {2,S} {9,D} {19,S} +4 C u0 p0 c0 {5,B} {7,B} {14,S} +5 C u0 p0 c0 {4,B} {6,B} {15,S} +6 C u0 p0 c0 {5,B} {8,B} {16,S} +7 *3 C u0 p0 c0 {4,B} {10,B} {13,S} +8 C u0 p0 c0 {6,B} {10,B} {17,S} +9 *5 C u0 p0 c0 {3,D} {10,S} {18,S} +10 *2 C u0 p0 c0 {7,B} {8,B} {9,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {3,S} -C7H11-5 +C_CC(C)(C)CCCJ multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} -2 *4 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} -3 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} -4 *2 C u0 p0 c0 {1,S} {3,S} {5,D} -5 *3 C u0 p0 c0 {4,D} {15,S} {16,S} -6 C u0 p0 c0 {7,D} {17,S} {18,S} -7 *1 C u1 p0 c0 {2,S} {6,D} -8 H u0 p0 c0 {1,S} +1 *3 C u0 p0 c0 {2,D} {9,S} {10,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {11,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 *6 C u0 p0 c0 {3,S} {7,S} {18,S} {19,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {20,S} {21,S} +8 *1 C u1 p0 c0 {7,S} {22,S} {23,S} 9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} -C7H11-6 +CC(C)_CCCCJ multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} -2 *4 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} -3 *3 C u0 p0 c0 {5,S} {6,S} {12,S} {13,S} -4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} -5 *2 C u1 p0 c0 {1,S} {3,S} {4,S} -6 *1 C u0 p0 c0 {2,S} {3,S} {7,D} -7 C u0 p0 c0 {6,D} {17,S} {18,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} +1 *3 C u0 p0 c0 {2,S} {3,S} {4,D} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 *2 C u0 p0 c0 {1,D} {5,S} {14,S} +5 *5 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {17,S} {18,S} +7 *1 C u1 p0 c0 {6,S} {19,S} {20,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} -C7H9-5 +C10H9-32 multiplicity 2 -1 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} -2 *4 C u0 p0 c0 {3,S} {7,S} {10,S} {11,S} -3 *2 C u0 p0 c0 {2,S} {4,D} {6,S} -4 *3 C u0 p0 c0 {1,S} {3,D} {12,S} -5 C u0 p0 c0 {1,S} {6,D} {13,S} -6 C u0 p0 c0 {3,S} {5,D} {14,S} -7 *1 C u1 p0 c0 {2,S} {15,S} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} - -C7H9-2 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} -2 *4 C u0 p0 c0 {1,S} {5,S} {6,S} {9,S} -3 *3 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} -4 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} -5 *2 C u1 p0 c0 {2,S} {3,S} {14,S} -6 C u0 p0 c0 {2,S} {7,D} {15,S} -7 C u0 p0 c0 {4,S} {6,D} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} +1 C u0 p0 c0 {2,S} {6,D} {12,S} +2 C u0 p0 c0 {1,S} {7,D} {13,S} +3 *5 C u0 p0 c0 {4,S} {5,D} {11,S} +4 *2 C u1 p0 c0 {3,S} {9,S} {17,S} +5 *6 C u0 p0 c0 {3,D} {8,S} {14,S} +6 C u0 p0 c0 {1,D} {10,S} {15,S} +7 C u0 p0 c0 {2,D} {10,S} {16,S} +8 *4 C u0 p0 c0 {5,S} {9,S} {10,S} {18,S} +9 *3 C u0 p0 c0 {4,S} {8,S} {10,S} {19,S} +10 *1 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} -C7H9-3 +C10H9-20 multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 *1 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} -3 *2 C u1 p0 c0 {1,S} {6,S} {12,S} -4 *4 C u0 p0 c0 {2,S} {5,D} {13,S} -5 *6 C u0 p0 c0 {4,D} {7,S} {14,S} -6 *5 C u0 p0 c0 {3,S} {7,D} {15,S} -7 *7 C u0 p0 c0 {5,S} {6,D} {16,S} +1 C u0 p0 c0 {2,B} {6,B} {14,S} +2 C u0 p0 c0 {1,B} {5,B} {12,S} +3 *2 C u0 p0 c0 {4,S} {7,D} {15,S} +4 *1 C u1 p0 c0 {3,S} {8,S} {16,S} +5 C u0 p0 c0 {2,B} {8,B} {13,S} +6 C u0 p0 c0 {1,B} {9,B} {11,S} +7 *3 C u0 p0 c0 {3,D} {10,S} {17,S} +8 C u0 p0 c0 {4,S} {5,B} {9,B} +9 C u0 p0 c0 {6,B} {8,B} {10,S} +10 C u0 p0 c0 {7,S} {9,S} {18,S} {19,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} + +C10H9-21 +multiplicity 2 +1 *3 C u0 p0 c0 {2,T} {11,S} +2 *2 C u0 p0 c0 {1,T} {9,S} +3 *1 C u1 p0 c0 {4,B} {8,B} +4 C u0 p0 c0 {3,B} {5,B} {12,S} +5 C u0 p0 c0 {4,B} {6,B} {15,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {6,B} {8,B} {13,S} +8 *4 C u0 p0 c0 {3,B} {7,B} {10,S} +9 *5 C u0 p0 c0 {2,S} {10,S} {16,S} {17,S} +10 *6 C u0 p0 c0 {8,S} {9,S} {18,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} + +C_C(C)CCJC +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 *4 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +5 *1 C u1 p0 c0 {4,S} {6,S} {14,S} +6 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} -C7H11-2 +C10H9-23 multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} -2 *1 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} -3 *5 C u0 p0 c0 {5,S} {6,S} {12,S} {13,S} -4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} -5 *2 C u1 p0 c0 {1,S} {3,S} {4,S} -6 *4 C u0 p0 c0 {2,S} {3,S} {7,D} -7 C u0 p0 c0 {6,D} {17,S} {18,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} +1 *1 C u1 p0 c0 {3,B} {10,B} +2 *3 C u0 p0 c0 {4,D} {11,S} {12,S} +3 C u0 p0 c0 {1,B} {5,B} {13,S} +4 *2 C u0 p0 c0 {2,D} {7,S} {19,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {8,B} {15,S} +7 *5 C u0 p0 c0 {4,S} {9,D} {18,S} +8 C u0 p0 c0 {6,B} {10,B} {16,S} +9 *6 C u0 p0 c0 {7,D} {10,S} {17,S} +10 *4 C u0 p0 c0 {1,B} {8,B} {9,S} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} 18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {4,S} -C7H11-3 +C10H9-24 multiplicity 2 -1 *5 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} -2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} -3 C u0 p0 c0 {7,S} {13,S} {14,S} {15,S} -4 *2 C u0 p0 c0 {1,S} {2,S} {6,D} -5 *4 C u0 p0 c0 {1,S} {7,D} {16,S} -6 *3 C u0 p0 c0 {4,D} {17,S} {18,S} -7 *1 C u1 p0 c0 {3,S} {5,D} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {2,B} {4,B} {12,S} +2 C u0 p0 c0 {1,B} {6,B} {11,S} +3 *5 C u0 p0 c0 {5,D} {7,S} {15,S} +4 C u0 p0 c0 {1,B} {8,B} {13,S} +5 *6 C u0 p0 c0 {3,D} {8,S} {14,S} +6 C u0 p0 c0 {2,B} {9,B} {16,S} +7 *2 C u1 p0 c0 {3,S} {10,S} {17,S} +8 *4 C u0 p0 c0 {4,B} {5,S} {9,B} +9 *1 C u0 p0 c0 {6,B} {8,B} {10,S} +10 *3 C u0 p0 c0 {7,S} {9,S} {18,S} {19,S} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} + +C10H9-25 +multiplicity 2 +1 C u0 p0 c0 {6,D} {11,S} {12,S} +2 C u0 p0 c0 {3,B} {4,B} {14,S} +3 C u0 p0 c0 {2,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {8,B} {15,S} +5 C u0 p0 c0 {3,B} {9,B} {16,S} +6 C u0 p0 c0 {1,D} {10,S} {18,S} +7 *2 C u1 p0 c0 {8,S} {10,S} {17,S} +8 *4 C u0 p0 c0 {4,B} {7,S} {9,B} +9 *1 C u0 p0 c0 {5,B} {8,B} {10,S} +10 *3 C u0 p0 c0 {6,S} {7,S} {9,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} 18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {10,S} -C5H7-2 +C10H9-26 multiplicity 2 -1 *5 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} -2 *3 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} -3 *2 C u1 p0 c0 {1,S} {2,S} {10,S} -4 *4 C u0 p0 c0 {1,S} {5,D} {11,S} -5 *1 C u0 p0 c0 {2,S} {4,D} {12,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} +1 *1 C u1 p0 c0 {3,B} {10,B} +2 C u0 p0 c0 {4,D} {11,S} {12,S} +3 C u0 p0 c0 {1,B} {5,B} {13,S} +4 C u0 p0 c0 {2,D} {7,S} {18,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {8,B} {15,S} +7 *3 C u0 p0 c0 {4,S} {9,D} {19,S} +8 C u0 p0 c0 {6,B} {10,B} {16,S} +9 *2 C u0 p0 c0 {7,D} {10,S} {17,S} +10 *4 C u0 p0 c0 {1,B} {8,B} {9,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {7,S} -C7H9-6 +C10H9-27 multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} -2 *1 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} -3 *4 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} -4 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} -5 *2 C u1 p0 c0 {1,S} {3,S} {7,S} -6 C u0 p0 c0 {4,S} {7,D} {15,S} -7 C u0 p0 c0 {5,S} {6,D} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {3,S} +1 C u0 p0 c0 {2,B} {5,B} {12,S} +2 C u0 p0 c0 {1,B} {3,B} {13,S} +3 C u0 p0 c0 {2,B} {6,B} {14,S} +4 *4 C u0 p0 c0 {7,S} {8,D} {16,S} +5 C u0 p0 c0 {1,B} {9,B} {11,S} +6 C u0 p0 c0 {3,B} {9,B} {15,S} +7 *2 C u1 p0 c0 {4,S} {10,S} {17,S} +8 *1 C u0 p0 c0 {4,D} {10,S} {18,S} +9 C u0 p0 c0 {5,B} {6,B} {10,S} +10 *3 C u0 p0 c0 {7,S} {8,S} {9,S} {19,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} 14 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {10,S} -C6H9 +C10H9-30 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 *4 C u0 p0 c0 {1,S} {4,D} {5,S} -3 *2 C u0 p0 c0 {1,S} {6,D} {9,S} -4 C u0 p0 c0 {2,D} {10,S} {11,S} -5 *1 C u1 p0 c0 {2,S} {12,S} {13,S} -6 *3 C u0 p0 c0 {3,D} {14,S} {15,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} +1 C u0 p0 c0 {3,S} {5,D} {12,S} +2 *6 C u0 p0 c0 {4,S} {6,D} {15,S} +3 C u0 p0 c0 {1,S} {7,D} {11,S} +4 *4 C u0 p0 c0 {2,S} {8,D} {16,S} +5 C u0 p0 c0 {1,D} {9,S} {13,S} +6 *5 C u0 p0 c0 {2,D} {9,S} {14,S} +7 C u0 p0 c0 {3,D} {10,S} {17,S} +8 *1 C u0 p0 c0 {4,D} {10,S} {18,S} +9 *2 C u1 p0 c0 {5,S} {6,S} {10,S} +10 *3 C u0 p0 c0 {7,S} {8,S} {9,S} {19,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {1,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {10,S} -C7H9 +C7H9-38 multiplicity 2 -1 *4 C u0 p0 c0 {3,S} {4,S} {6,S} {8,S} -2 C u0 p0 c0 {3,S} {5,S} {9,S} {10,S} -3 *1 C u1 p0 c0 {1,S} {2,S} {11,S} -4 C u0 p0 c0 {1,S} {5,D} {12,S} -5 C u0 p0 c0 {2,S} {4,D} {13,S} -6 *2 C u0 p0 c0 {1,S} {7,D} {14,S} -7 *3 C u0 p0 c0 {6,D} {15,S} {16,S} +1 *5 C u0 p0 c0 {2,S} {3,D} {8,S} +2 *2 C u1 p0 c0 {1,S} {7,S} {9,S} +3 *6 C u0 p0 c0 {1,D} {4,S} {5,S} +4 *4 C u0 p0 c0 {3,S} {6,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {7,S} {10,S} {11,S} +6 *1 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} +7 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {16,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {7,S} -C6H7 +C_CC(C)CCJ multiplicity 2 -1 *5 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} -2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} -3 *4 C u0 p0 c0 {1,S} {4,D} {12,S} -4 *1 C u1 p0 c0 {2,S} {3,D} -5 *2 C u0 p0 c0 {1,S} {6,T} -6 *3 C u0 p0 c0 {5,T} {13,S} +1 *3 C u0 p0 c0 {2,D} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {9,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {5,S} {10,S} +4 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +5 *4 C u0 p0 c0 {3,S} {6,S} {14,S} {15,S} +6 *1 C u1 p0 c0 {5,S} {16,S} {17,S} 7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +3,3-dimethylcyclohexyl +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {11,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} +6 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +7 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +8 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} -C7H9-4 +C6H9-3 multiplicity 2 -1 *6 C u0 p0 c0 {3,S} {5,D} {10,S} -2 *5 C u0 p0 c0 {3,D} {4,S} {11,S} -3 *7 C u0 p0 c0 {1,S} {2,D} {12,S} -4 *2 C u0 p0 c0 {2,S} {6,D} {8,S} -5 *4 C u0 p0 c0 {1,D} {7,S} {9,S} -6 *3 C u0 p0 c0 {4,D} {13,S} {14,S} -7 *1 C u1 p0 c0 {5,S} {15,S} {16,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {1,S} +1 *5 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +3 *2 C u0 p0 c0 {1,S} {5,D} {12,S} +4 *4 C u0 p0 c0 {1,S} {6,D} {13,S} +5 *3 C u0 p0 c0 {3,D} {14,S} {15,S} +6 *1 C u1 p0 c0 {2,S} {4,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} -C_CCCJ +C6H9-2 multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {5,S} {6,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {7,S} -3 *4 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} -4 *1 C u1 p0 c0 {3,S} {10,S} {11,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} +1 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 *5 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +4 *4 C u0 p0 c0 {1,S} {3,S} {6,D} +5 *2 C u1 p0 c0 {2,S} {3,S} {13,S} +6 C u0 p0 c0 {4,D} {14,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} -cyclobutyl +C7H9-39 multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {7,S} -3 *4 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} -4 *1 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} +1 C u0 p0 c0 {2,D} {3,S} {8,S} +2 C u0 p0 c0 {1,D} {7,S} {9,S} +3 *2 C u1 p0 c0 {1,S} {4,S} {5,S} +4 *5 C u0 p0 c0 {3,S} {6,S} {10,S} {11,S} +5 *3 C u0 p0 c0 {3,S} {7,S} {12,S} {13,S} +6 *4 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} +7 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} -C_CCCJC +C6H9-7 multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {6,S} {7,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {8,S} -3 *4 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} -4 *1 C u1 p0 c0 {3,S} {5,S} {11,S} -5 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} +1 *1 C u1 p0 c0 {3,S} {9,S} {10,S} +2 *3 C u0 p0 c0 {4,D} {7,S} {8,S} +3 *4 C u0 p0 c0 {1,S} {5,D} {11,S} +4 *2 C u0 p0 c0 {2,D} {6,S} {12,S} +5 *6 C u0 p0 c0 {3,D} {6,S} {13,S} +6 *5 C u0 p0 c0 {4,S} {5,S} {14,S} {15,S} +7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} -3-methylcyclobutyl +C6H9-6 multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {8,S} -3 *4 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} -4 *1 C u0 p0 c0 {1,S} {3,S} {5,S} {11,S} -5 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} +1 *4 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 *3 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +4 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +5 *2 C u1 p0 c0 {2,S} {3,S} {13,S} +6 C u0 p0 c0 {4,D} {14,S} {15,S} +7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} -C_CCCJCC +C6H9-5 multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {7,S} {8,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {9,S} -3 *4 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -4 *1 C u1 p0 c0 {3,S} {5,S} {12,S} -5 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} -6 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +1 *5 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 *2 C u0 p0 c0 {1,S} {4,D} {11,S} +4 *3 C u0 p0 c0 {3,D} {12,S} {13,S} +5 C u0 p0 c0 {6,D} {14,S} {15,S} +6 *1 C u1 p0 c0 {2,S} {5,D} 7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +C6H9-4 +multiplicity 2 +1 *3 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} +2 *5 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +5 *2 C u1 p0 c0 {1,S} {2,S} {14,S} +6 *4 C u0 p0 c0 {2,S} {4,D} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -3-ethylcyclobutyl +3,3-dimethylcyclobutyl multiplicity 2 1 *3 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} 2 *2 C u1 p0 c0 {1,S} {3,S} {9,S} 3 *4 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -4 *1 C u0 p0 c0 {1,S} {3,S} {5,S} {12,S} -5 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} -6 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +4 *1 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +5 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} 7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} -CC_CCCJ +cyclopentyl multiplicity 2 -1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -2 *3 C u0 p0 c0 {1,S} {3,D} {9,S} -3 *2 C u0 p0 c0 {2,D} {4,S} {10,S} +1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {8,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} 4 *4 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} -5 *1 C u1 p0 c0 {4,S} {13,S} {14,S} +5 *1 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} -2-methylcyclobutyl +C10H9-35 multiplicity 2 -1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -2 *3 C u0 p0 c0 {1,S} {3,S} {5,S} {9,S} -3 *2 C u1 p0 c0 {2,S} {4,S} {10,S} -4 *4 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} -5 *1 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} +1 C u0 p0 c0 {4,D} {5,S} {15,S} +2 *5 C u0 p0 c0 {3,S} {7,D} {11,S} +3 *2 C u0 p0 c0 {2,S} {8,D} {12,S} +4 C u0 p0 c0 {1,D} {6,S} {13,S} +5 C u0 p0 c0 {1,S} {9,D} {14,S} +6 *1 C u1 p0 c0 {4,S} {10,S} {18,S} +7 *6 C u0 p0 c0 {2,D} {10,S} {16,S} +8 *3 C u0 p0 c0 {3,D} {10,S} {17,S} +9 C u0 p0 c0 {5,D} {10,S} {19,S} +10 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {9,S} -C_CC(C)CJ +C_CCCCCJ(C)C multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {6,S} {7,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {8,S} -3 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} -4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -5 *1 C u1 p0 c0 {3,S} {13,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} +1 *3 C u0 p0 c0 {2,D} {9,S} {10,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {11,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} +6 *1 C u1 p0 c0 {5,S} {7,S} {8,S} +7 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +8 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} -C_C(C)CCJ +C7H7-9 multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {6,S} {7,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} -3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -4 *4 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} -5 *1 C u1 p0 c0 {4,S} {13,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} +1 *1 C u1 p0 c0 {2,D} {7,S} +2 *4 C u0 p0 c0 {1,D} {3,S} {8,S} +3 *6 C u0 p0 c0 {2,S} {4,D} {11,S} +4 *5 C u0 p0 c0 {3,D} {5,S} {10,S} +5 *2 C u0 p0 c0 {4,S} {6,D} {9,S} +6 *3 C u0 p0 c0 {5,D} {7,S} {12,S} +7 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} -1-methylcyclobutyl +C10H9-34 multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {4,S} -3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -4 *4 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} -5 *1 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} +1 *5 C u0 p0 c0 {2,D} {3,S} {13,S} +2 *4 C u0 p0 c0 {1,D} {6,S} {11,S} +3 *2 C u0 p0 c0 {1,S} {7,D} {12,S} +4 C u0 p0 c0 {5,S} {8,D} {14,S} +5 C u0 p0 c0 {4,S} {9,D} {15,S} +6 *1 C u1 p0 c0 {2,S} {10,S} {16,S} +7 *3 C u0 p0 c0 {3,D} {10,S} {17,S} +8 C u0 p0 c0 {4,D} {10,S} {18,S} +9 C u0 p0 c0 {5,D} {10,S} {19,S} +10 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} -C_CC(C)(C)CJ +C7H9-34 multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {7,S} {8,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {9,S} -3 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} -6 *1 C u1 p0 c0 {3,S} {16,S} {17,S} -7 H u0 p0 c0 {1,S} +1 *5 C u0 p0 c0 {2,S} {3,D} {8,S} +2 *2 C u1 p0 c0 {1,S} {6,S} {10,S} +3 *6 C u0 p0 c0 {1,D} {7,S} {9,S} +4 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +5 *1 C u0 p0 c0 {6,S} {7,S} {14,S} {15,S} +6 *3 C u0 p0 c0 {2,S} {5,S} {7,S} {16,S} +7 *4 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -2,2-dimethylcyclobutyl +C9H9 multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {9,S} -3 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} -6 *1 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} -7 H u0 p0 c0 {1,S} +1 *1 C u1 p0 c0 {2,S} {10,S} {11,S} +2 *4 C u0 p0 c0 {1,S} {6,D} {13,S} +3 C u0 p0 c0 {4,B} {7,B} {15,S} +4 C u0 p0 c0 {3,B} {5,B} {16,S} +5 C u0 p0 c0 {4,B} {8,B} {17,S} +6 *5 C u0 p0 c0 {2,D} {9,S} {12,S} +7 *3 C u0 p0 c0 {3,B} {9,B} {14,S} +8 C u0 p0 c0 {5,B} {9,B} {18,S} +9 *2 C u0 p0 c0 {6,S} {7,B} {8,B} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} + +C_C(C)CCCCJ +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {8,S} {9,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +5 *6 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {17,S} {18,S} +7 *1 C u1 p0 c0 {6,S} {19,S} {20,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {6,S} - -C_CCCJ(C)C +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C7H11 multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {7,S} {8,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {9,S} -3 *4 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -4 *1 C u1 p0 c0 {3,S} {5,S} {6,S} -5 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} -6 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} -7 H u0 p0 c0 {1,S} +1 *5 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {5,D} +4 *4 C u0 p0 c0 {1,S} {6,D} {7,S} +5 *3 C u0 p0 c0 {3,D} {13,S} {14,S} +6 C u0 p0 c0 {4,D} {15,S} {16,S} +7 *1 C u1 p0 c0 {4,S} {17,S} {18,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} -3,3-dimethylcyclobutyl +C7H9-49 multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {9,S} -3 *4 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -4 *1 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} -5 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} -6 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} -7 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {3,D} {8,S} {9,S} +2 *2 C u1 p0 c0 {3,S} {6,S} {10,S} +3 *5 C u0 p0 c0 {1,D} {2,S} {4,S} +4 *4 C u0 p0 c0 {3,S} {7,S} {11,S} {12,S} +5 C u0 p0 c0 {6,S} {7,S} {13,S} {14,S} +6 *3 C u0 p0 c0 {2,S} {5,S} {7,S} {15,S} +7 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {16,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} -C_C(C)CCJC +C7H9-48 multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {7,S} {8,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} -3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -4 *4 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} -5 *1 C u1 p0 c0 {4,S} {6,S} {14,S} -6 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} -7 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {3,D} {8,S} {9,S} +2 *2 C u1 p0 c0 {3,S} {6,S} {10,S} +3 *5 C u0 p0 c0 {1,D} {2,S} {4,S} +4 *6 C u0 p0 c0 {3,S} {7,S} {11,S} {12,S} +5 *1 C u0 p0 c0 {6,S} {7,S} {13,S} {14,S} +6 *3 C u0 p0 c0 {2,S} {5,S} {7,S} {15,S} +7 *4 C u0 p0 c0 {4,S} {5,S} {6,S} {16,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} -1,3-dimethylcyclobutyl +C7H9-43 multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {4,S} -3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -4 *4 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} -5 *1 C u0 p0 c0 {1,S} {4,S} {6,S} {14,S} -6 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} -7 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,D} {8,S} {9,S} +2 C u0 p0 c0 {1,D} {3,S} {11,S} +3 C u0 p0 c0 {2,S} {5,D} {10,S} +4 *2 C u1 p0 c0 {5,S} {6,S} {12,S} +5 *4 C u0 p0 c0 {3,D} {4,S} {7,S} +6 *3 C u0 p0 c0 {4,S} {7,S} {13,S} {14,S} +7 *1 C u0 p0 c0 {5,S} {6,S} {15,S} {16,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} -CC(C)_CCCJ +C7H9-42 multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {3,S} {4,D} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -4 *2 C u0 p0 c0 {1,D} {5,S} {13,S} -5 *4 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} -6 *1 C u1 p0 c0 {5,S} {16,S} {17,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} +1 *1 C u1 p0 c0 {2,S} {8,S} {9,S} +2 *4 C u0 p0 c0 {1,S} {3,D} {10,S} +3 *5 C u0 p0 c0 {2,D} {5,S} {11,S} +4 *3 C u0 p0 c0 {5,D} {6,S} {12,S} +5 *2 C u0 p0 c0 {3,S} {4,D} {7,S} +6 C u0 p0 c0 {4,S} {7,S} {13,S} {14,S} +7 C u0 p0 c0 {5,S} {6,S} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} - -C_CCCCJ -multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {6,S} {7,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {8,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} -4 *4 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} -5 *1 C u1 p0 c0 {4,S} {13,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} - -cyclopentyl -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {8,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} -4 *4 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} -5 *1 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} -C_CCCCJC +C7H9-41 multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {7,S} {8,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {9,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -4 *4 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} -5 *1 C u1 p0 c0 {4,S} {6,S} {14,S} -6 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} -7 H u0 p0 c0 {1,S} +1 *5 C u0 p0 c0 {2,D} {3,S} {8,S} +2 *4 C u0 p0 c0 {1,D} {4,S} {9,S} +3 *2 C u1 p0 c0 {1,S} {5,S} {7,S} +4 *1 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {6,S} {10,S} {11,S} +6 C u0 p0 c0 {5,S} {7,S} {14,S} {15,S} +7 *3 C u0 p0 c0 {3,S} {4,S} {6,S} {16,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} -3-methylcyclopentyl +C7H9-40 multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {9,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -4 *4 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} -5 *1 C u0 p0 c0 {1,S} {4,S} {6,S} {14,S} -6 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} -7 H u0 p0 c0 {1,S} +1 *3 C u0 p0 c0 {5,D} {8,S} {9,S} +2 C u0 p0 c0 {3,D} {4,S} {10,S} +3 C u0 p0 c0 {2,D} {5,S} {11,S} +4 *1 C u1 p0 c0 {2,S} {6,S} {12,S} +5 *2 C u0 p0 c0 {1,D} {3,S} {7,S} +6 *4 C u0 p0 c0 {4,S} {7,S} {13,S} {14,S} +7 *5 C u0 p0 c0 {5,S} {6,S} {15,S} {16,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} -C_CCCCJ(C)C +C7H9-47 multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {8,S} {9,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {10,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -4 *4 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} -5 *1 C u1 p0 c0 {4,S} {6,S} {7,S} -6 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} -7 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +1 C u0 p0 c0 {5,D} {8,S} {9,S} +2 *1 C u1 p0 c0 {7,S} {10,S} {11,S} +3 *2 C u0 p0 c0 {4,D} {5,S} {12,S} +4 *3 C u0 p0 c0 {3,D} {7,S} {13,S} +5 *5 C u0 p0 c0 {1,D} {3,S} {6,S} +6 *6 C u0 p0 c0 {5,S} {7,S} {14,S} {15,S} +7 *4 C u0 p0 c0 {2,S} {4,S} {6,S} {16,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} -3,3-dimethylcyclopentyl +C7H9-46 multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {10,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -4 *4 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} -5 *1 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} -6 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} -7 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +1 C u0 p0 c0 {3,D} {4,S} {8,S} +2 *2 C u1 p0 c0 {3,S} {7,S} {9,S} +3 *5 C u0 p0 c0 {1,D} {2,S} {5,S} +4 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} +5 *4 C u0 p0 c0 {3,S} {6,S} {12,S} {13,S} +6 *1 C u0 p0 c0 {5,S} {7,S} {14,S} {15,S} +7 *3 C u0 p0 c0 {2,S} {4,S} {6,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C7H9-45 +multiplicity 2 +1 *1 C u1 p0 c0 {7,S} {8,S} {9,S} +2 *2 C u0 p0 c0 {3,D} {5,S} {10,S} +3 *3 C u0 p0 c0 {2,D} {6,S} {12,S} +4 C u0 p0 c0 {5,D} {6,S} {11,S} +5 *5 C u0 p0 c0 {2,S} {4,D} {7,S} +6 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} +7 *4 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} -CC_CCCCJ +C7H9-44 multiplicity 2 -1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 *3 C u0 p0 c0 {1,S} {3,D} {10,S} -3 *2 C u0 p0 c0 {2,D} {4,S} {11,S} -4 *5 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} -5 *4 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} -6 *1 C u1 p0 c0 {5,S} {16,S} {17,S} -7 H u0 p0 c0 {1,S} +1 *3 C u0 p0 c0 {5,D} {8,S} {9,S} +2 C u0 p0 c0 {4,D} {12,S} {13,S} +3 *1 C u1 p0 c0 {7,S} {10,S} {11,S} +4 C u0 p0 c0 {2,D} {6,S} {16,S} +5 *2 C u0 p0 c0 {1,D} {7,S} {14,S} +6 C u0 p0 c0 {4,S} {7,D} {15,S} +7 *4 C u0 p0 c0 {3,S} {5,S} {6,D} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {4,S} + +C10H11-9 +multiplicity 2 +1 C u0 p0 c0 {4,S} {6,D} {13,S} +2 *2 C u0 p0 c0 {5,D} {7,S} {14,S} +3 C u0 p0 c0 {4,D} {5,S} {17,S} +4 C u0 p0 c0 {1,S} {3,D} {15,S} +5 *3 C u0 p0 c0 {2,D} {3,S} {16,S} +6 C u0 p0 c0 {1,D} {8,S} {11,S} +7 *5 C u0 p0 c0 {2,S} {9,D} {12,S} +8 *1 C u1 p0 c0 {6,S} {10,S} {18,S} +9 *6 C u0 p0 c0 {7,D} {10,S} {19,S} +10 *4 C u0 p0 c0 {8,S} {9,S} {20,S} {21,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} + +C10H11-8 +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {6,S} {11,S} +2 *2 C u0 p0 c0 {1,D} {4,S} {14,S} +3 *6 C u0 p0 c0 {5,S} {7,D} {15,S} +4 *5 C u0 p0 c0 {2,S} {5,D} {16,S} +5 *7 C u0 p0 c0 {3,S} {4,D} {17,S} +6 C u0 p0 c0 {1,S} {9,D} {12,S} +7 *4 C u0 p0 c0 {3,D} {8,S} {13,S} +8 *1 C u1 p0 c0 {7,S} {10,S} {18,S} +9 C u0 p0 c0 {6,D} {10,S} {19,S} +10 C u0 p0 c0 {8,S} {9,S} {20,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} + +C10H9-39 +multiplicity 2 +1 *1 C u1 p0 c0 {2,D} {11,S} +2 *4 C u0 p0 c0 {1,D} {3,S} {12,S} +3 *6 C u0 p0 c0 {2,S} {9,D} {19,S} +4 C u0 p0 c0 {5,D} {7,S} {16,S} +5 C u0 p0 c0 {4,D} {6,S} {18,S} +6 C u0 p0 c0 {5,S} {8,D} {17,S} +7 *3 C u0 p0 c0 {4,S} {10,D} {13,S} +8 C u0 p0 c0 {6,D} {10,S} {14,S} +9 *5 C u0 p0 c0 {3,D} {10,S} {15,S} +10 *2 C u0 p0 c0 {7,D} {8,S} {9,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {4,S} 17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {3,S} -2-methylcyclopentyl +C10H9-38 +multiplicity 2 +1 C u0 p0 c0 {3,S} {6,D} {12,S} +2 *5 C u0 p0 c0 {4,D} {5,S} {11,S} +3 C u0 p0 c0 {1,S} {8,D} {13,S} +4 *4 C u0 p0 c0 {2,D} {7,S} {15,S} +5 *2 C u0 p0 c0 {2,S} {9,D} {14,S} +6 C u0 p0 c0 {1,D} {9,S} {16,S} +7 *1 C u1 p0 c0 {4,S} {10,S} {18,S} +8 C u0 p0 c0 {3,D} {10,S} {17,S} +9 *3 C u0 p0 c0 {5,D} {6,S} {10,S} +10 C u0 p0 c0 {7,S} {8,S} {9,S} {19,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {10,S} + +CC_CCCCJ multiplicity 2 1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 *3 C u0 p0 c0 {1,S} {3,S} {6,S} {10,S} -3 *2 C u1 p0 c0 {2,S} {4,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {3,D} {10,S} +3 *2 C u0 p0 c0 {2,D} {4,S} {11,S} 4 *5 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} 5 *4 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} -6 *1 C u0 p0 c0 {2,S} {5,S} {16,S} {17,S} +6 *1 C u1 p0 c0 {5,S} {16,S} {17,S} 7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} @@ -985,209 +1242,336 @@ multiplicity 2 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} -C_CCC(C)CJ +C10H9-33 multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {7,S} {8,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {9,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -4 *4 C u0 p0 c0 {3,S} {5,S} {6,S} {12,S} -5 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} -6 *1 C u1 p0 c0 {4,S} {16,S} {17,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} +1 C u0 p0 c0 {2,S} {6,D} {12,S} +2 C u0 p0 c0 {1,S} {7,D} {13,S} +3 *5 C u0 p0 c0 {4,S} {5,D} {11,S} +4 *2 C u1 p0 c0 {3,S} {9,S} {17,S} +5 *4 C u0 p0 c0 {3,D} {8,S} {16,S} +6 C u0 p0 c0 {1,D} {10,S} {14,S} +7 C u0 p0 c0 {2,D} {10,S} {15,S} +8 *1 C u0 p0 c0 {5,S} {9,S} {10,S} {18,S} +9 *3 C u0 p0 c0 {4,S} {8,S} {10,S} {19,S} +10 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} -C_CC(C)CCJ +C_CC(C)(C)CCJ multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {7,S} {8,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {9,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {5,S} {10,S} +1 *3 C u0 p0 c0 {2,D} {8,S} {9,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {10,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} 4 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} -5 *4 C u0 p0 c0 {3,S} {6,S} {14,S} {15,S} -6 *1 C u1 p0 c0 {5,S} {16,S} {17,S} -7 H u0 p0 c0 {1,S} +5 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +6 *4 C u0 p0 c0 {3,S} {7,S} {17,S} {18,S} +7 *1 C u1 p0 c0 {6,S} {19,S} {20,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} -C_C(C)CCCJ +C10H9-31 multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {7,S} {8,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} -3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} -5 *4 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} -6 *1 C u1 p0 c0 {5,S} {16,S} {17,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} - -1-methylcyclopentyl +1 C u0 p0 c0 {2,S} {5,D} {15,S} +2 C u0 p0 c0 {1,S} {6,D} {16,S} +3 *5 C u0 p0 c0 {4,S} {7,D} {13,S} +4 *2 C u0 p0 c0 {3,S} {8,D} {14,S} +5 C u0 p0 c0 {1,D} {9,S} {11,S} +6 C u0 p0 c0 {2,D} {9,S} {12,S} +7 *6 C u0 p0 c0 {3,D} {10,S} {17,S} +8 *3 C u0 p0 c0 {4,D} {10,S} {18,S} +9 *1 C u1 p0 c0 {5,S} {6,S} {10,S} +10 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {19,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {10,S} + +C10H11-2 multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {4,S} -3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +1 C u0 p0 c0 {2,S} {3,D} {12,S} +2 C u0 p0 c0 {1,S} {6,D} {11,S} +3 C u0 p0 c0 {1,D} {7,S} {13,S} +4 *6 C u0 p0 c0 {5,D} {8,S} {14,S} +5 *4 C u0 p0 c0 {4,D} {9,S} {15,S} +6 C u0 p0 c0 {2,D} {10,S} {16,S} +7 *2 C u1 p0 c0 {3,S} {8,S} {10,S} +8 *5 C u0 p0 c0 {4,S} {7,S} {17,S} {18,S} +9 *1 C u0 p0 c0 {5,S} {10,S} {19,S} {20,S} +10 *3 C u0 p0 c0 {6,S} {7,S} {9,S} {21,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H9-37 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,D} {13,S} +2 C u0 p0 c0 {1,S} {7,D} {12,S} +3 *5 C u0 p0 c0 {5,D} {6,S} {11,S} +4 C u0 p0 c0 {1,D} {8,S} {14,S} +5 *4 C u0 p0 c0 {3,D} {9,S} {16,S} +6 *2 C u1 p0 c0 {3,S} {10,S} {15,S} +7 C u0 p0 c0 {2,D} {10,S} {17,S} +8 C u0 p0 c0 {4,S} {9,S} {10,S} {18,S} +9 *1 C u0 p0 c0 {5,S} {8,S} {10,S} {19,S} +10 *3 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} + +C10H9-36 +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,D} {12,S} +2 C u0 p0 c0 {1,S} {5,D} {13,S} +3 *5 C u0 p0 c0 {4,S} {6,D} {11,S} +4 *2 C u1 p0 c0 {3,S} {9,S} {16,S} +5 C u0 p0 c0 {2,D} {8,S} {17,S} +6 *6 C u0 p0 c0 {3,D} {10,S} {14,S} +7 C u0 p0 c0 {1,D} {10,S} {15,S} +8 *1 C u0 p0 c0 {5,S} {9,S} {10,S} {19,S} +9 *3 C u0 p0 c0 {4,S} {8,S} {10,S} {18,S} +10 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {8,S} + +CC(C)_CCCJ +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,D} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 *2 C u0 p0 c0 {1,D} {5,S} {13,S} 5 *4 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} -6 *1 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {3,S} +6 *1 C u1 p0 c0 {5,S} {16,S} {17,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} -C_CCC(C)(C)CJ +4,4-dimethylcyclohexyl multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {8,S} {9,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {10,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -4 *4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -5 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} -6 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} -7 *1 C u1 p0 c0 {4,S} {19,S} {20,S} -8 H u0 p0 c0 {1,S} +1 *3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {11,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +7 C u0 p0 c0 {5,S} {19,S} {20,S} {21,S} +8 *1 C u0 p0 c0 {1,S} {5,S} {22,S} {23,S} 9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} 19 H u0 p0 c0 {7,S} 20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} -C_CC(C)(C)CCJ +3,3-dimethylcyclopentyl multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {8,S} {9,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {10,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -4 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} -5 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} -6 *4 C u0 p0 c0 {3,S} {7,S} {17,S} {18,S} -7 *1 C u1 p0 c0 {6,S} {19,S} {20,S} +1 *3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {10,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +4 *4 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 *1 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +6 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +7 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} 19 H u0 p0 c0 {7,S} 20 H u0 p0 c0 {7,S} -2,2-dimethylcyclopentyl +C7H7-14 multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {10,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -4 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} -5 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} -6 *4 C u0 p0 c0 {3,S} {7,S} {17,S} {18,S} -7 *1 C u0 p0 c0 {1,S} {6,S} {19,S} {20,S} +1 C u0 p0 c0 {5,D} {8,S} {9,S} +2 *5 C u0 p0 c0 {3,S} {4,D} {10,S} +3 *2 C u1 p0 c0 {2,S} {7,S} {11,S} +4 *4 C u0 p0 c0 {2,D} {6,S} {12,S} +5 C u0 p0 c0 {1,D} {6,S} {7,S} +6 *1 C u0 p0 c0 {4,S} {5,S} {7,S} {14,S} +7 *3 C u0 p0 c0 {3,S} {5,S} {6,S} {13,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {6,S} -CC(C)_CCCCJ +3-methylcyclohexyl multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {3,S} {4,D} -2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} -4 *2 C u0 p0 c0 {1,D} {5,S} {14,S} -5 *5 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} -6 *4 C u0 p0 c0 {5,S} {7,S} {17,S} {18,S} -7 *1 C u1 p0 c0 {6,S} {19,S} {20,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} +1 *3 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {10,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} +6 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {17,S} +7 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} 19 H u0 p0 c0 {7,S} 20 H u0 p0 c0 {7,S} -C_CCCCCJ +C10H11-3 multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {7,S} {8,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {9,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -4 *6 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} -5 *4 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} -6 *1 C u1 p0 c0 {5,S} {16,S} {17,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} +1 *5 C u0 p0 c0 {2,S} {5,D} {12,S} +2 *2 C u0 p0 c0 {1,S} {6,D} {13,S} +3 C u0 p0 c0 {4,D} {7,S} {11,S} +4 C u0 p0 c0 {3,D} {8,S} {17,S} +5 *7 C u0 p0 c0 {1,D} {9,S} {15,S} +6 *3 C u0 p0 c0 {2,D} {9,S} {16,S} +7 *1 C u1 p0 c0 {3,S} {10,S} {14,S} +8 C u0 p0 c0 {4,S} {10,S} {18,S} {19,S} +9 *6 C u0 p0 c0 {5,S} {6,S} {10,S} {20,S} +10 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {21,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {7,S} 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} -cyclohexyl +C7H7-13 multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {9,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -4 *6 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +1 C u0 p0 c0 {7,D} {8,S} {9,S} +2 *2 C u0 p0 c0 {3,S} {6,D} {11,S} +3 *5 C u0 p0 c0 {2,S} {4,D} {12,S} +4 *4 C u0 p0 c0 {3,D} {5,S} {13,S} +5 *1 C u1 p0 c0 {4,S} {7,S} {14,S} +6 *3 C u0 p0 c0 {2,D} {7,S} {10,S} +7 C u0 p0 c0 {1,D} {5,S} {6,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} + +C7H7-10 +multiplicity 2 +1 *6 C u0 p0 c0 {2,D} {3,S} {9,S} +2 *5 C u0 p0 c0 {1,D} {4,S} {8,S} +3 *4 C u0 p0 c0 {1,S} {5,D} {10,S} +4 *2 C u1 p0 c0 {2,S} {7,S} {11,S} +5 *1 C u0 p0 c0 {3,D} {6,S} {7,S} +6 C u0 p0 c0 {5,S} {7,S} {12,S} {13,S} +7 *3 C u0 p0 c0 {4,S} {5,S} {6,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} + +C7H7-11 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {9,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,D} {5,S} {10,S} +4 C u0 p0 c0 {2,D} {7,S} {11,S} +5 *2 C u1 p0 c0 {3,S} {6,S} {7,S} +6 *1 C u0 p0 c0 {5,S} {7,S} {12,S} {13,S} +7 *3 C u0 p0 c0 {4,S} {5,S} {6,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} + +C_C(C)CCCJ +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} 5 *4 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} -6 *1 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +6 *1 C u1 p0 c0 {5,S} {16,S} {17,S} 7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} @@ -1197,15 +1581,109 @@ multiplicity 2 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} -C_CCCCCJC +C7H7-16 multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {8,S} {9,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {10,S} +1 *1 C u1 p0 c0 {2,D} {7,S} +2 C u0 p0 c0 {1,D} {8,S} {9,S} +3 *5 C u0 p0 c0 {4,S} {5,D} {10,S} +4 *2 C u0 p0 c0 {3,S} {6,D} {11,S} +5 *6 C u0 p0 c0 {3,D} {7,S} {12,S} +6 *3 C u0 p0 c0 {4,D} {7,S} {13,S} +7 *4 C u0 p0 c0 {1,S} {5,S} {6,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} + +C10H7-4 +multiplicity 2 +1 *2 C u1 p0 c0 {2,D} {9,S} +2 *3 C u0 p0 c0 {1,D} {3,S} {11,S} +3 *1 C u0 p0 c0 {2,S} {8,D} {17,S} +4 C u0 p0 c0 {5,B} {6,B} {13,S} +5 C u0 p0 c0 {4,B} {7,B} {14,S} +6 C u0 p0 c0 {4,B} {9,B} {12,S} +7 C u0 p0 c0 {5,B} {10,B} {15,S} +8 *4 C u0 p0 c0 {3,D} {10,S} {16,S} +9 *5 C u0 p0 c0 {1,S} {6,B} {10,B} +10 *6 C u0 p0 c0 {7,B} {8,S} {9,B} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {3,S} + +C10H7-3 +multiplicity 2 +1 *3 C u0 p0 c0 {3,T} {11,S} +2 *1 C u1 p0 c0 {4,D} {12,S} +3 *2 C u0 p0 c0 {1,T} {9,S} +4 *4 C u0 p0 c0 {2,D} {10,S} {13,S} +5 C u0 p0 c0 {6,B} {7,B} {15,S} +6 C u0 p0 c0 {5,B} {8,B} {16,S} +7 C u0 p0 c0 {5,B} {9,B} {14,S} +8 C u0 p0 c0 {6,B} {10,B} {17,S} +9 *5 C u0 p0 c0 {3,S} {7,B} {10,B} +10 *6 C u0 p0 c0 {4,S} {8,B} {9,B} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} + +C10H7-2 +multiplicity 2 +1 *2 C u1 p0 c0 {2,S} {3,D} +2 *5 C u0 p0 c0 {1,S} {6,D} {11,S} +3 *3 C u0 p0 c0 {1,D} {9,S} {12,S} +4 C u0 p0 c0 {5,B} {7,B} {14,S} +5 C u0 p0 c0 {4,B} {8,B} {13,S} +6 *6 C u0 p0 c0 {2,D} {10,S} {16,S} +7 C u0 p0 c0 {4,B} {10,B} {15,S} +8 C u0 p0 c0 {5,B} {9,B} {17,S} +9 *1 C u0 p0 c0 {3,S} {8,B} {10,B} +10 *4 C u0 p0 c0 {6,S} {7,B} {9,B} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} + +3-methylcyclobutyl +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {8,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +4 *1 C u0 p0 c0 {1,S} {3,S} {5,S} {11,S} +5 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +cycloheptyl +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {10,S} 3 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -4 *6 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} -5 *4 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} -6 *1 C u1 p0 c0 {5,S} {7,S} {17,S} -7 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +4 *7 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 *6 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {17,S} {18,S} +7 *1 C u0 p0 c0 {1,S} {6,S} {19,S} {20,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} @@ -1216,19 +1694,48 @@ multiplicity 2 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} 19 H u0 p0 c0 {7,S} 20 H u0 p0 c0 {7,S} -3-methylcyclohexyl +CC(C)_CCCCCCJ multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {10,S} +1 *3 C u0 p0 c0 {2,S} {3,S} {4,D} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 *2 C u0 p0 c0 {1,D} {5,S} {16,S} +5 *5 C u0 p0 c0 {4,S} {6,S} {17,S} {18,S} +6 *7 C u0 p0 c0 {5,S} {7,S} {19,S} {20,S} +7 *6 C u0 p0 c0 {6,S} {8,S} {21,S} {22,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {23,S} {24,S} +9 *1 C u1 p0 c0 {8,S} {25,S} {26,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} + +C_CCCCCCJ +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {8,S} {9,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {10,S} 3 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -4 *6 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} -5 *4 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} -6 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {17,S} -7 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +4 *7 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 *6 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {17,S} {18,S} +7 *1 C u1 p0 c0 {6,S} {19,S} {20,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} @@ -1239,411 +1746,465 @@ multiplicity 2 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} 19 H u0 p0 c0 {7,S} 20 H u0 p0 c0 {7,S} -C_CCCCCJ(C)C +C10H11-19 multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {9,S} {10,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {11,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} -4 *6 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} -5 *4 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} -6 *1 C u1 p0 c0 {5,S} {7,S} {8,S} -7 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} -8 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} +1 C u0 p0 c0 {2,S} {4,D} {13,S} +2 C u0 p0 c0 {1,S} {7,D} {12,S} +3 *5 C u0 p0 c0 {5,D} {6,S} {11,S} +4 C u0 p0 c0 {1,D} {8,S} {14,S} +5 *4 C u0 p0 c0 {3,D} {9,S} {17,S} +6 *2 C u1 p0 c0 {3,S} {10,S} {15,S} +7 C u0 p0 c0 {2,D} {10,S} {16,S} +8 C u0 p0 c0 {4,S} {10,S} {18,S} {19,S} +9 *1 C u0 p0 c0 {5,S} {10,S} {20,S} {21,S} +10 *3 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {1,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} 17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {8,S} - -3,3-dimethylcyclohexyl -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {11,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} -4 *6 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} -5 *4 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} -6 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} -7 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} -8 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {9,S} -CC_CCCCCJ +1-methylcyclobutyl multiplicity 2 -1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 *3 C u0 p0 c0 {1,S} {3,D} {11,S} -3 *2 C u0 p0 c0 {2,D} {4,S} {12,S} -4 *5 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} -5 *6 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} -6 *4 C u0 p0 c0 {5,S} {7,S} {17,S} {18,S} -7 *1 C u1 p0 c0 {6,S} {19,S} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} +1 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 *4 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +5 *1 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} -2-methylcyclohexyl +C10H11-18 multiplicity 2 -1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 *3 C u0 p0 c0 {1,S} {3,S} {7,S} {11,S} -3 *2 C u1 p0 c0 {2,S} {4,S} {12,S} -4 *5 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} -5 *6 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} -6 *4 C u0 p0 c0 {5,S} {7,S} {17,S} {18,S} -7 *1 C u0 p0 c0 {2,S} {6,S} {19,S} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} +1 *1 C u1 p0 c0 {2,S} {11,S} {12,S} +2 *4 C u0 p0 c0 {1,S} {4,D} {15,S} +3 *2 C u0 p0 c0 {4,S} {6,D} {14,S} +4 *5 C u0 p0 c0 {2,D} {3,S} {17,S} +5 C u0 p0 c0 {7,S} {8,D} {18,S} +6 *3 C u0 p0 c0 {3,D} {9,S} {13,S} +7 C u0 p0 c0 {5,S} {9,D} {16,S} +8 C u0 p0 c0 {5,D} {10,S} {19,S} +9 C u0 p0 c0 {6,S} {7,D} {10,S} +10 C u0 p0 c0 {8,S} {9,S} {20,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} -C_CCCC(C)CJ +C7H9-50 multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {8,S} {9,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {10,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -4 *6 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} -5 *4 C u0 p0 c0 {4,S} {6,S} {7,S} {15,S} -6 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} -7 *1 C u1 p0 c0 {5,S} {19,S} {20,S} +1 C u0 p0 c0 {5,D} {8,S} {9,S} +2 *2 C u0 p0 c0 {3,D} {5,S} {10,S} +3 *3 C u0 p0 c0 {2,D} {6,S} {11,S} +4 *1 C u1 p0 c0 {6,S} {7,S} {12,S} +5 *5 C u0 p0 c0 {1,D} {2,S} {7,S} +6 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} +7 *4 C u0 p0 c0 {4,S} {5,S} {15,S} {16,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C_CC(C)(C)CJ +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {9,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +6 *1 C u1 p0 c0 {3,S} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} -4-methylcyclohexyl +C_CCCC(C)(C)CJ multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {10,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -4 *6 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} -5 *4 C u0 p0 c0 {4,S} {6,S} {7,S} {15,S} +1 *3 C u0 p0 c0 {2,D} {9,S} {10,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {11,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} 6 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} -7 *1 C u0 p0 c0 {1,S} {5,S} {19,S} {20,S} -8 H u0 p0 c0 {1,S} +7 C u0 p0 c0 {5,S} {19,S} {20,S} {21,S} +8 *1 C u1 p0 c0 {5,S} {22,S} {23,S} 9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} 19 H u0 p0 c0 {7,S} 20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} -C_CCC(C)CCJ +C9H11-6 multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {8,S} {9,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {10,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -4 *6 C u0 p0 c0 {3,S} {5,S} {6,S} {13,S} -5 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} -6 *4 C u0 p0 c0 {4,S} {7,S} {17,S} {18,S} -7 *1 C u1 p0 c0 {6,S} {19,S} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} +1 *1 C u1 p0 c0 {2,D} {7,S} +2 *4 C u0 p0 c0 {1,D} {3,S} {10,S} +3 *6 C u0 p0 c0 {2,S} {4,D} {12,S} +4 *5 C u0 p0 c0 {3,D} {5,S} {11,S} +5 *2 C u0 p0 c0 {4,S} {6,D} {13,S} +6 *3 C u0 p0 c0 {5,D} {8,S} {14,S} +7 C u0 p0 c0 {1,S} {9,S} {15,S} {16,S} +8 C u0 p0 c0 {6,S} {9,S} {17,S} {18,S} +9 C u0 p0 c0 {7,S} {8,S} {19,S} {20,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} -C_CC(C)CCCJ +C7H9-25 multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {8,S} {9,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {10,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} -4 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} -5 *6 C u0 p0 c0 {3,S} {6,S} {15,S} {16,S} -6 *4 C u0 p0 c0 {5,S} {7,S} {17,S} {18,S} -7 *1 C u1 p0 c0 {6,S} {19,S} {20,S} +1 C u0 p0 c0 {2,D} {4,S} {8,S} +2 C u0 p0 c0 {1,D} {6,S} {9,S} +3 *2 C u1 p0 c0 {5,S} {6,S} {10,S} +4 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +5 *4 C u0 p0 c0 {3,S} {7,S} {11,S} {12,S} +6 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {15,S} +7 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {16,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} -C_C(C)CCCCJ +C9H11-4 multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {8,S} {9,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} -3 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} -5 *6 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} -6 *4 C u0 p0 c0 {5,S} {7,S} {17,S} {18,S} -7 *1 C u1 p0 c0 {6,S} {19,S} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} +1 C u0 p0 c0 {2,S} {3,D} {11,S} +2 C u0 p0 c0 {1,S} {4,D} {10,S} +3 C u0 p0 c0 {1,D} {5,S} {12,S} +4 C u0 p0 c0 {2,D} {9,S} {13,S} +5 *2 C u1 p0 c0 {3,S} {6,S} {9,S} +6 *5 C u0 p0 c0 {5,S} {7,S} {14,S} {15,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {16,S} {17,S} +8 *1 C u0 p0 c0 {7,S} {9,S} {18,S} {19,S} +9 *3 C u0 p0 c0 {4,S} {5,S} {8,S} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} -1-methylcyclohexyl +C9H11-5 multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {4,S} -3 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} -5 *6 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} -6 *4 C u0 p0 c0 {5,S} {7,S} {17,S} {18,S} -7 *1 C u0 p0 c0 {1,S} {6,S} {19,S} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} +1 *6 C u0 p0 c0 {2,D} {3,S} {11,S} +2 *5 C u0 p0 c0 {1,D} {4,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {5,D} {12,S} +4 *2 C u1 p0 c0 {2,S} {9,S} {13,S} +5 *1 C u0 p0 c0 {3,D} {6,S} {9,S} +6 C u0 p0 c0 {5,S} {7,S} {14,S} {15,S} +7 C u0 p0 c0 {6,S} {8,S} {16,S} {17,S} +8 C u0 p0 c0 {7,S} {9,S} {18,S} {19,S} +9 *3 C u0 p0 c0 {4,S} {5,S} {8,S} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} -C_CCCC(C)(C)CJ +C9H11-2 multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {9,S} {10,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {11,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} -4 *6 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} -5 *4 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} -6 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} -7 C u0 p0 c0 {5,S} {19,S} {20,S} {21,S} -8 *1 C u1 p0 c0 {5,S} {22,S} {23,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {2,S} {3,D} {11,S} +2 C u0 p0 c0 {1,S} {4,D} {10,S} +3 C u0 p0 c0 {1,D} {5,S} {12,S} +4 C u0 p0 c0 {2,D} {8,S} {13,S} +5 *2 C u1 p0 c0 {3,S} {8,S} {9,S} +6 C u0 p0 c0 {9,S} {14,S} {15,S} {16,S} +7 *1 C u0 p0 c0 {8,S} {9,S} {17,S} {18,S} +8 *3 C u0 p0 c0 {4,S} {5,S} {7,S} {19,S} +9 *4 C u0 p0 c0 {5,S} {6,S} {7,S} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} -4,4-dimethylcyclohexyl +C10H9-22 multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {11,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} -4 *6 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} -5 *4 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} -6 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} -7 C u0 p0 c0 {5,S} {19,S} {20,S} {21,S} -8 *1 C u0 p0 c0 {1,S} {5,S} {22,S} {23,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} +1 *2 C u1 p0 c0 {2,D} {9,S} +2 *3 C u0 p0 c0 {1,D} {7,S} {11,S} +3 C u0 p0 c0 {4,B} {6,B} {13,S} +4 C u0 p0 c0 {3,B} {5,B} {14,S} +5 C u0 p0 c0 {4,B} {7,B} {15,S} +6 C u0 p0 c0 {3,B} {8,B} {12,S} +7 *1 C u0 p0 c0 {2,S} {5,B} {8,B} +8 *4 C u0 p0 c0 {6,B} {7,B} {10,S} +9 *5 C u0 p0 c0 {1,S} {10,S} {16,S} {17,S} +10 *6 C u0 p0 c0 {8,S} {9,S} {18,S} {19,S} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {6,S} 13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} + +C7H9-24 +multiplicity 2 +1 *1 C u1 p0 c0 {7,S} {8,S} {9,S} +2 *3 C u0 p0 c0 {3,S} {4,D} {10,S} +3 C u0 p0 c0 {2,S} {5,D} {11,S} +4 *2 C u0 p0 c0 {2,D} {6,S} {12,S} +5 C u0 p0 c0 {3,D} {7,S} {13,S} +6 *5 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} +7 *4 C u0 p0 c0 {1,S} {5,S} {6,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C10H11-5 +multiplicity 2 +1 *5 C u0 p0 c0 {3,S} {4,D} {11,S} +2 C u0 p0 c0 {5,D} {6,S} {13,S} +3 *2 C u1 p0 c0 {1,S} {9,S} {14,S} +4 *4 C u0 p0 c0 {1,D} {7,S} {15,S} +5 C u0 p0 c0 {2,D} {8,S} {12,S} +6 C u0 p0 c0 {2,S} {10,S} {16,S} {17,S} +7 *1 C u0 p0 c0 {4,S} {8,S} {9,S} {19,S} +8 C u0 p0 c0 {5,S} {7,S} {10,S} {18,S} +9 *3 C u0 p0 c0 {3,S} {7,S} {10,S} {20,S} +10 C u0 p0 c0 {6,S} {8,S} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} 19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C_CC(C)CJ +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {8,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +5 *1 C u1 p0 c0 {3,S} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C4H5-6 +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {4,D} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u1 p0 c0 {4,S} {7,S} {8,S} +4 *2 C u0 p0 c0 {1,D} {3,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +C10H11-4 +multiplicity 2 +1 *5 C u0 p0 c0 {3,S} {4,D} {11,S} +2 C u0 p0 c0 {5,D} {6,S} {13,S} +3 *2 C u1 p0 c0 {1,S} {7,S} {15,S} +4 *7 C u0 p0 c0 {1,D} {8,S} {12,S} +5 C u0 p0 c0 {2,D} {9,S} {14,S} +6 C u0 p0 c0 {2,S} {10,S} {16,S} {17,S} +7 *3 C u0 p0 c0 {3,S} {8,S} {9,S} {20,S} +8 *6 C u0 p0 c0 {4,S} {7,S} {10,S} {18,S} +9 *1 C u0 p0 c0 {5,S} {7,S} {10,S} {19,S} +10 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} 20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {10,S} -C_CCC(C)(C)CCJ +C_CCCCCCJC multiplicity 2 1 *3 C u0 p0 c0 {2,D} {9,S} {10,S} 2 *2 C u0 p0 c0 {1,D} {3,S} {11,S} 3 *5 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} -4 *6 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -5 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} -6 C u0 p0 c0 {4,S} {17,S} {18,S} {19,S} -7 *4 C u0 p0 c0 {4,S} {8,S} {20,S} {21,S} -8 *1 C u1 p0 c0 {7,S} {22,S} {23,S} +4 *7 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +5 *6 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {18,S} {19,S} +7 *1 C u1 p0 c0 {6,S} {8,S} {20,S} +8 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {5,S} 18 H u0 p0 c0 {6,S} 19 H u0 p0 c0 {6,S} 20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} 22 H u0 p0 c0 {8,S} 23 H u0 p0 c0 {8,S} -C_CC(C)(C)CCCJ +C6H9-8 multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {9,S} {10,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {11,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -4 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} -5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} -6 *6 C u0 p0 c0 {3,S} {7,S} {18,S} {19,S} -7 *4 C u0 p0 c0 {6,S} {8,S} {20,S} {21,S} -8 *1 C u1 p0 c0 {7,S} {22,S} {23,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} +1 *6 C u0 p0 c0 {2,D} {4,S} {7,S} +2 *4 C u0 p0 c0 {1,D} {5,S} {8,S} +3 *2 C u1 p0 c0 {4,S} {6,S} {9,S} +4 *5 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +5 *1 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} +6 *3 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {8,S} -2,2-dimethylcyclohexyl +C10H11-11 multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {11,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -4 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} -5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} -6 *6 C u0 p0 c0 {3,S} {7,S} {18,S} {19,S} -7 *4 C u0 p0 c0 {6,S} {8,S} {20,S} {21,S} -8 *1 C u0 p0 c0 {1,S} {7,S} {22,S} {23,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} +1 *5 C u0 p0 c0 {2,S} {4,D} {11,S} +2 *2 C u0 p0 c0 {1,S} {5,D} {12,S} +3 C u0 p0 c0 {6,D} {8,S} {16,S} +4 *7 C u0 p0 c0 {1,D} {9,S} {14,S} +5 *3 C u0 p0 c0 {2,D} {9,S} {15,S} +6 C u0 p0 c0 {3,D} {10,S} {13,S} +7 *1 C u1 p0 c0 {8,S} {10,S} {17,S} +8 C u0 p0 c0 {3,S} {7,S} {18,S} {19,S} +9 *6 C u0 p0 c0 {4,S} {5,S} {10,S} {21,S} +10 *4 C u0 p0 c0 {6,S} {7,S} {9,S} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {9,S} -CC(C)_CCCCCJ +C7H9-14 multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {3,S} {4,D} -2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} -4 *2 C u0 p0 c0 {1,D} {5,S} {15,S} -5 *5 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} -6 *6 C u0 p0 c0 {5,S} {7,S} {18,S} {19,S} -7 *4 C u0 p0 c0 {6,S} {8,S} {20,S} {21,S} -8 *1 C u1 p0 c0 {7,S} {22,S} {23,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {8,S} +1 *5 C u0 p0 c0 {2,S} {3,D} {10,S} +2 *2 C u0 p0 c0 {1,S} {5,D} {8,S} +3 *4 C u0 p0 c0 {1,D} {4,S} {9,S} +4 *1 C u1 p0 c0 {3,S} {7,S} {11,S} +5 *3 C u0 p0 c0 {2,D} {7,S} {12,S} +6 C u0 p0 c0 {7,S} {13,S} {14,S} {15,S} +7 C u0 p0 c0 {4,S} {5,S} {6,S} {16,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} -C_CCCCCCJ +C_CCCCJ(C)C multiplicity 2 1 *3 C u0 p0 c0 {2,D} {8,S} {9,S} 2 *2 C u0 p0 c0 {1,D} {3,S} {10,S} 3 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -4 *7 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} -5 *6 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} -6 *4 C u0 p0 c0 {5,S} {7,S} {17,S} {18,S} -7 *1 C u1 p0 c0 {6,S} {19,S} {20,S} +4 *4 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 *1 C u1 p0 c0 {4,S} {6,S} {7,S} +6 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +7 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} @@ -1651,76 +2212,64 @@ multiplicity 2 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} 19 H u0 p0 c0 {7,S} 20 H u0 p0 c0 {7,S} -cycloheptyl +C_CCCCJC multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {10,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -4 *7 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} -5 *6 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} -6 *4 C u0 p0 c0 {5,S} {7,S} {17,S} {18,S} -7 *1 C u0 p0 c0 {1,S} {6,S} {19,S} {20,S} +1 *3 C u0 p0 c0 {2,D} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {9,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +4 *4 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +5 *1 C u1 p0 c0 {4,S} {6,S} {14,S} +6 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} -C_CCCCCCJC +C_C(C)CCJ multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {9,S} {10,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {11,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} -4 *7 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} -5 *6 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} -6 *4 C u0 p0 c0 {5,S} {7,S} {18,S} {19,S} -7 *1 C u1 p0 c0 {6,S} {8,S} {20,S} -8 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {8,S} +1 *3 C u0 p0 c0 {2,D} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 *4 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +5 *1 C u1 p0 c0 {4,S} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} -3-methylcycloheptyl +CC_CCCCCCJ multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {7,S} {9,S} {10,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {11,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} -4 *7 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} -5 *6 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} -6 *4 C u0 p0 c0 {5,S} {7,S} {18,S} {19,S} -7 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {20,S} -8 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +1 *3 C u0 p0 c0 {2,S} {3,D} {9,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 *2 C u0 p0 c0 {1,D} {4,S} {13,S} +4 *5 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +5 *7 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} +6 *6 C u0 p0 c0 {5,S} {7,S} {18,S} {19,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {20,S} {21,S} +8 *1 C u1 p0 c0 {7,S} {22,S} {23,S} 9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {4,S} @@ -1729,334 +2278,317 @@ multiplicity 2 18 H u0 p0 c0 {6,S} 19 H u0 p0 c0 {6,S} 20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {7,S} 22 H u0 p0 c0 {8,S} 23 H u0 p0 c0 {8,S} -C_CCCCCCJ(C)C +C5H5-2 multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {10,S} {11,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {12,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} -4 *7 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} -5 *6 C u0 p0 c0 {4,S} {6,S} {17,S} {18,S} -6 *4 C u0 p0 c0 {5,S} {7,S} {19,S} {20,S} -7 *1 C u1 p0 c0 {6,S} {8,S} {9,S} -8 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} -9 C u0 p0 c0 {7,S} {24,S} {25,S} {26,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {9,S} -26 H u0 p0 c0 {9,S} +1 *5 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *4 C u0 p0 c0 {1,S} {3,D} {8,S} +3 *1 C u0 p0 c0 {2,D} {4,S} {9,S} +4 *3 C u0 p0 c0 {3,S} {5,D} {10,S} +5 *2 C u1 p0 c0 {1,S} {4,D} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} -3,3-dimethylcycloheptyl +C6H7-9 multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {7,S} {10,S} {11,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {12,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} -4 *7 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} -5 *6 C u0 p0 c0 {4,S} {6,S} {17,S} {18,S} -6 *4 C u0 p0 c0 {5,S} {7,S} {19,S} {20,S} -7 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} -8 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} -9 C u0 p0 c0 {7,S} {24,S} {25,S} {26,S} -10 H u0 p0 c0 {1,S} +1 *5 C u0 p0 c0 {2,S} {3,D} {7,S} +2 *2 C u1 p0 c0 {1,S} {6,S} {9,S} +3 *4 C u0 p0 c0 {1,D} {5,S} {8,S} +4 C u0 p0 c0 {5,S} {6,S} {10,S} {11,S} +5 *1 C u0 p0 c0 {3,S} {4,S} {6,S} {13,S} +6 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} + +C6H7-8 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,D} {7,S} +2 *2 C u1 p0 c0 {1,S} {6,S} {9,S} +3 *6 C u0 p0 c0 {1,D} {5,S} {8,S} +4 *1 C u0 p0 c0 {5,S} {6,S} {10,S} {11,S} +5 *4 C u0 p0 c0 {3,S} {4,S} {6,S} {12,S} +6 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} + +C10H11-12 +multiplicity 2 +1 *5 C u0 p0 c0 {3,S} {4,D} {11,S} +2 C u0 p0 c0 {5,D} {6,S} {14,S} +3 *2 C u1 p0 c0 {1,S} {9,S} {15,S} +4 *7 C u0 p0 c0 {1,D} {7,S} {13,S} +5 C u0 p0 c0 {2,D} {8,S} {12,S} +6 C u0 p0 c0 {2,S} {10,S} {16,S} {17,S} +7 *6 C u0 p0 c0 {4,S} {8,S} {9,S} {19,S} +8 *4 C u0 p0 c0 {5,S} {7,S} {10,S} {18,S} +9 *3 C u0 p0 c0 {3,S} {7,S} {10,S} {20,S} +10 *1 C u0 p0 c0 {6,S} {8,S} {9,S} {21,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {9,S} -26 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} -CC_CCCCCCJ +C_CCC(C)CJ multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {3,D} {9,S} -2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -3 *2 C u0 p0 c0 {1,D} {4,S} {13,S} -4 *5 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} -5 *7 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} -6 *6 C u0 p0 c0 {5,S} {7,S} {18,S} {19,S} -7 *4 C u0 p0 c0 {6,S} {8,S} {20,S} {21,S} -8 *1 C u1 p0 c0 {7,S} {22,S} {23,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} +1 *3 C u0 p0 c0 {2,D} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {9,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +4 *4 C u0 p0 c0 {3,S} {5,S} {6,S} {12,S} +5 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +6 *1 C u1 p0 c0 {4,S} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C10H11-10 +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,D} {12,S} +2 C u0 p0 c0 {1,S} {6,D} {13,S} +3 *5 C u0 p0 c0 {4,D} {5,S} {11,S} +4 *6 C u0 p0 c0 {3,D} {8,S} {14,S} +5 *2 C u1 p0 c0 {3,S} {9,S} {16,S} +6 C u0 p0 c0 {2,D} {9,S} {17,S} +7 C u0 p0 c0 {1,D} {10,S} {15,S} +8 *4 C u0 p0 c0 {4,S} {10,S} {18,S} {19,S} +9 *3 C u0 p0 c0 {5,S} {6,S} {10,S} {20,S} +10 *1 C u0 p0 c0 {7,S} {8,S} {9,S} {21,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} -2-methylcycloheptyl +C6H7-3 multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -3 *2 C u1 p0 c0 {1,S} {4,S} {13,S} -4 *5 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} -5 *7 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} -6 *6 C u0 p0 c0 {5,S} {7,S} {18,S} {19,S} -7 *4 C u0 p0 c0 {6,S} {8,S} {20,S} {21,S} -8 *1 C u0 p0 c0 {1,S} {7,S} {22,S} {23,S} -9 H u0 p0 c0 {1,S} +1 *5 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {5,D} +4 *2 C u0 p0 c0 {1,S} {6,T} +5 *1 C u1 p0 c0 {3,D} {12,S} +6 *3 C u0 p0 c0 {4,T} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} -C_C(C)CCCCCJ +C6H7-2 multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {9,S} {10,S} -2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} -3 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} -5 *7 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} -6 *6 C u0 p0 c0 {5,S} {7,S} {18,S} {19,S} -7 *4 C u0 p0 c0 {6,S} {8,S} {20,S} {21,S} -8 *1 C u1 p0 c0 {7,S} {22,S} {23,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {8,S} +1 *5 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *1 C u0 p0 c0 {2,S} {4,D} {5,S} +4 *4 C u0 p0 c0 {1,S} {3,D} {12,S} +5 *3 C u0 p0 c0 {3,S} {6,D} {13,S} +6 *2 C u1 p0 c0 {1,S} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} -1-methylcycloheptyl +C6H7-5 multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {4,S} -3 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} -5 *7 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} -6 *6 C u0 p0 c0 {5,S} {7,S} {18,S} {19,S} -7 *4 C u0 p0 c0 {6,S} {8,S} {20,S} {21,S} -8 *1 C u0 p0 c0 {1,S} {7,S} {22,S} {23,S} +1 *4 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {4,D} {11,S} {12,S} +4 *1 C u1 p0 c0 {1,S} {3,D} +5 *2 C u0 p0 c0 {2,S} {6,T} +6 *3 C u0 p0 c0 {5,T} {13,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {6,S} -CC(C)_CCCCCCJ +C6H7-4 multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {3,S} {4,D} -2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} -4 *2 C u0 p0 c0 {1,D} {5,S} {16,S} -5 *5 C u0 p0 c0 {4,S} {6,S} {17,S} {18,S} -6 *7 C u0 p0 c0 {5,S} {7,S} {19,S} {20,S} -7 *6 C u0 p0 c0 {6,S} {8,S} {21,S} {22,S} -8 *4 C u0 p0 c0 {7,S} {9,S} {23,S} {24,S} -9 *1 C u1 p0 c0 {8,S} {25,S} {26,S} +1 *5 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {4,D} +4 *1 C u0 p0 c0 {3,D} {5,S} {12,S} +5 *3 C u0 p0 c0 {4,S} {6,D} {13,S} +6 *2 C u1 p0 c0 {1,S} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {8,S} -25 H u0 p0 c0 {9,S} -26 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} -2,2-dimethylcycloheptyl +C6H7-7 multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} -2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} -4 *2 C u1 p0 c0 {1,S} {5,S} {16,S} -5 *5 C u0 p0 c0 {4,S} {6,S} {17,S} {18,S} -6 *7 C u0 p0 c0 {5,S} {7,S} {19,S} {20,S} -7 *6 C u0 p0 c0 {6,S} {8,S} {21,S} {22,S} -8 *4 C u0 p0 c0 {7,S} {9,S} {23,S} {24,S} -9 *1 C u0 p0 c0 {1,S} {8,S} {25,S} {26,S} +1 *1 C u1 p0 c0 {6,S} {7,S} {8,S} +2 *5 C u0 p0 c0 {3,S} {4,D} {9,S} +3 *2 C u0 p0 c0 {2,S} {5,D} {10,S} +4 *6 C u0 p0 c0 {2,D} {6,S} {11,S} +5 *3 C u0 p0 c0 {3,D} {6,S} {12,S} +6 *4 C u0 p0 c0 {1,S} {4,S} {5,S} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} + +C6H7-6 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *5 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {5,D} +4 *3 C u0 p0 c0 {3,S} {6,D} {11,S} +5 C u0 p0 c0 {3,D} {12,S} {13,S} +6 *2 C u1 p0 c0 {2,S} {4,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {8,S} -25 H u0 p0 c0 {9,S} -26 H u0 p0 c0 {9,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} -C10H11 +C10H9-11 multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {11,S} {12,S} -2 *4 C u0 p0 c0 {1,S} {8,D} {13,S} -3 C u0 p0 c0 {4,B} {6,B} {15,S} -4 C u0 p0 c0 {3,B} {5,B} {16,S} -5 C u0 p0 c0 {4,B} {7,B} {17,S} -6 *3 C u0 p0 c0 {3,B} {9,B} {14,S} -7 C u0 p0 c0 {5,B} {9,B} {18,S} -8 *6 C u0 p0 c0 {2,D} {10,S} {19,S} -9 *2 C u0 p0 c0 {6,B} {7,B} {10,S} -10 *5 C u0 p0 c0 {8,S} {9,S} {20,S} {21,S} +1 C u0 p0 c0 {8,D} {11,S} {12,S} +2 C u0 p0 c0 {3,B} {5,B} {16,S} +3 C u0 p0 c0 {2,B} {4,B} {14,S} +4 C u0 p0 c0 {3,B} {7,B} {15,S} +5 C u0 p0 c0 {2,B} {9,B} {13,S} +6 *2 C u1 p0 c0 {7,S} {8,S} {17,S} +7 *5 C u0 p0 c0 {4,B} {6,S} {9,B} +8 *3 C u0 p0 c0 {1,D} {6,S} {10,S} +9 *4 C u0 p0 c0 {5,B} {7,B} {10,S} +10 *1 C u0 p0 c0 {8,S} {9,S} {18,S} {19,S} 11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} -C10H11-2 +C10H9-10 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,D} {12,S} -2 C u0 p0 c0 {1,S} {6,D} {11,S} -3 C u0 p0 c0 {1,D} {7,S} {13,S} -4 *6 C u0 p0 c0 {5,D} {8,S} {14,S} -5 *4 C u0 p0 c0 {4,D} {9,S} {15,S} -6 C u0 p0 c0 {2,D} {10,S} {16,S} -7 *2 C u1 p0 c0 {3,S} {8,S} {10,S} -8 *5 C u0 p0 c0 {4,S} {7,S} {17,S} {18,S} -9 *1 C u0 p0 c0 {5,S} {10,S} {19,S} {20,S} -10 *3 C u0 p0 c0 {6,S} {7,S} {9,S} {21,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {1,S} +1 *2 C u1 p0 c0 {7,D} {9,S} +2 C u0 p0 c0 {3,S} {5,D} {12,S} +3 C u0 p0 c0 {2,S} {4,D} {13,S} +4 C u0 p0 c0 {3,D} {7,S} {14,S} +5 C u0 p0 c0 {2,D} {8,S} {11,S} +6 *4 C u0 p0 c0 {8,D} {10,S} {15,S} +7 *5 C u0 p0 c0 {1,D} {4,S} {8,S} +8 *6 C u0 p0 c0 {5,S} {6,D} {7,S} +9 *3 C u0 p0 c0 {1,S} {10,S} {16,S} {17,S} +10 *1 C u0 p0 c0 {6,S} {9,S} {18,S} {19,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} - -C10H9 -multiplicity 2 -1 *1 C u1 p0 c0 {3,D} {11,S} -2 *3 C u0 p0 c0 {6,D} {12,S} {13,S} -3 *4 C u0 p0 c0 {1,D} {9,S} {14,S} -4 C u0 p0 c0 {5,B} {7,B} {18,S} -5 C u0 p0 c0 {4,B} {8,B} {16,S} -6 *2 C u0 p0 c0 {2,D} {10,S} {19,S} -7 C u0 p0 c0 {4,B} {10,B} {17,S} -8 C u0 p0 c0 {5,B} {9,B} {15,S} -9 *6 C u0 p0 c0 {3,S} {8,B} {10,B} -10 *5 C u0 p0 c0 {6,S} {7,B} {9,B} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} -C10H9-2 +C10H9-13 multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {14,S} -2 C u0 p0 c0 {1,B} {4,B} {12,S} -3 C u0 p0 c0 {1,B} {9,B} {13,S} -4 C u0 p0 c0 {2,B} {8,B} {11,S} -5 *4 C u0 p0 c0 {6,D} {8,S} {15,S} -6 *1 C u0 p0 c0 {5,D} {10,S} {17,S} -7 *2 C u1 p0 c0 {9,S} {10,S} {16,S} -8 *6 C u0 p0 c0 {4,B} {5,S} {9,B} -9 *5 C u0 p0 c0 {3,B} {7,S} {8,B} -10 *3 C u0 p0 c0 {6,S} {7,S} {18,S} {19,S} +1 C u0 p0 c0 {2,S} {4,D} {14,S} +2 C u0 p0 c0 {1,S} {3,D} {12,S} +3 C u0 p0 c0 {2,D} {6,S} {13,S} +4 C u0 p0 c0 {1,D} {7,S} {11,S} +5 *6 C u0 p0 c0 {6,D} {9,S} {15,S} +6 *5 C u0 p0 c0 {3,S} {5,D} {7,S} +7 *2 C u1 p0 c0 {4,S} {6,S} {10,S} +8 *1 C u0 p0 c0 {9,S} {10,S} {16,S} {17,S} +9 *4 C u0 p0 c0 {5,S} {8,S} {10,S} {18,S} +10 *3 C u0 p0 c0 {7,S} {8,S} {9,S} {19,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {1,S} 15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} 19 H u0 p0 c0 {10,S} -C10H9-3 +1,3-dimethylcyclobutyl multiplicity 2 -1 *1 C u1 p0 c0 {10,S} {11,S} {12,S} +1 *3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 *4 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +5 *1 C u0 p0 c0 {1,S} {4,S} {6,S} {14,S} +6 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C10H9-15 +multiplicity 2 +1 *3 C u0 p0 c0 {8,D} {11,S} {12,S} 2 C u0 p0 c0 {3,B} {5,B} {17,S} 3 C u0 p0 c0 {2,B} {4,B} {14,S} -4 C u0 p0 c0 {3,B} {8,B} {15,S} +4 C u0 p0 c0 {3,B} {7,B} {15,S} 5 C u0 p0 c0 {2,B} {9,B} {13,S} -6 *2 C u0 p0 c0 {7,D} {8,S} {16,S} -7 *3 C u0 p0 c0 {6,D} {10,S} {18,S} -8 *5 C u0 p0 c0 {4,B} {6,S} {9,B} -9 *6 C u0 p0 c0 {5,B} {8,B} {10,S} -10 *4 C u0 p0 c0 {1,S} {7,S} {9,S} {19,S} +6 *1 C u1 p0 c0 {7,S} {8,S} {16,S} +7 C u0 p0 c0 {4,B} {6,S} {9,B} +8 *2 C u0 p0 c0 {1,D} {6,S} {10,S} +9 C u0 p0 c0 {5,B} {7,B} {10,S} +10 C u0 p0 c0 {8,S} {9,S} {18,S} {19,S} 11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {1,S} 13 H u0 p0 c0 {5,S} @@ -2064,184 +2596,353 @@ multiplicity 2 15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {10,S} 19 H u0 p0 c0 {10,S} -C10H9-4 +C10H9-14 multiplicity 2 -1 C u0 p0 c0 {2,B} {4,B} {14,S} -2 C u0 p0 c0 {1,B} {3,B} {12,S} -3 C u0 p0 c0 {2,B} {6,B} {13,S} -4 C u0 p0 c0 {1,B} {7,B} {11,S} -5 *2 C u1 p0 c0 {6,S} {9,S} {15,S} -6 *5 C u0 p0 c0 {3,B} {5,S} {7,B} -7 *6 C u0 p0 c0 {4,B} {6,B} {10,S} -8 *1 C u0 p0 c0 {9,S} {10,S} {16,S} {17,S} -9 *3 C u0 p0 c0 {5,S} {8,S} {10,S} {19,S} -10 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {18,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {10,S} -19 H u0 p0 c0 {9,S} +1 *1 C u1 p0 c0 {10,S} {11,S} {12,S} +2 C u0 p0 c0 {3,S} {5,D} {16,S} +3 C u0 p0 c0 {2,S} {4,D} {14,S} +4 C u0 p0 c0 {3,D} {8,S} {15,S} +5 C u0 p0 c0 {2,D} {9,S} {13,S} +6 *6 C u0 p0 c0 {8,D} {10,S} {17,S} +7 *3 C u0 p0 c0 {9,D} {10,S} {18,S} +8 *5 C u0 p0 c0 {4,S} {6,D} {9,S} +9 *2 C u0 p0 c0 {5,S} {7,D} {8,S} +10 *4 C u0 p0 c0 {1,S} {6,S} {7,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {10,S} -C10H9-5 +C_CCCC(C)CJ multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {12,S} -2 C u0 p0 c0 {1,B} {4,B} {13,S} -3 C u0 p0 c0 {1,B} {8,B} {11,S} -4 C u0 p0 c0 {2,B} {9,B} {14,S} -5 *2 C u0 p0 c0 {6,D} {8,S} {15,S} -6 *3 C u0 p0 c0 {5,D} {10,S} {16,S} -7 *1 C u1 p0 c0 {9,S} {10,S} {17,S} -8 *5 C u0 p0 c0 {3,B} {5,S} {9,B} -9 *4 C u0 p0 c0 {4,B} {7,S} {8,B} -10 C u0 p0 c0 {6,S} {7,S} {18,S} {19,S} +1 *3 C u0 p0 c0 {2,D} {8,S} {9,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {10,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {7,S} {15,S} +6 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +7 *1 C u1 p0 c0 {5,S} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C10H9-16 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {14,S} +2 C u0 p0 c0 {1,B} {4,B} {12,S} +3 C u0 p0 c0 {1,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {3,B} {6,B} {8,S} +6 C u0 p0 c0 {4,B} {5,B} {10,S} +7 *2 C u1 p0 c0 {8,S} {9,S} {10,S} +8 C u0 p0 c0 {5,S} {7,S} {15,S} {16,S} +9 *3 C u0 p0 c0 {7,S} {10,S} {17,S} {18,S} +10 *1 C u0 p0 c0 {6,S} {7,S} {9,S} {19,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} 19 H u0 p0 c0 {10,S} -C10H9-6 +C10H9-19 multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {12,S} -2 C u0 p0 c0 {1,B} {4,B} {13,S} +1 C u0 p0 c0 {2,B} {3,B} {14,S} +2 C u0 p0 c0 {1,B} {4,B} {12,S} 3 C u0 p0 c0 {1,B} {6,B} {11,S} -4 C u0 p0 c0 {2,B} {7,B} {14,S} -5 *2 C u1 p0 c0 {6,S} {9,S} {15,S} -6 *5 C u0 p0 c0 {3,B} {5,S} {7,B} -7 *4 C u0 p0 c0 {4,B} {6,B} {10,S} -8 C u0 p0 c0 {9,S} {10,S} {16,S} {17,S} -9 *3 C u0 p0 c0 {5,S} {8,S} {10,S} {18,S} -10 *1 C u0 p0 c0 {7,S} {8,S} {9,S} {19,S} +4 C u0 p0 c0 {2,B} {7,B} {13,S} +5 *2 C u1 p0 c0 {9,S} {10,S} {15,S} +6 C u0 p0 c0 {3,B} {7,B} {8,S} +7 C u0 p0 c0 {4,B} {6,B} {9,S} +8 C u0 p0 c0 {6,S} {10,S} {16,S} {17,S} +9 *1 C u0 p0 c0 {5,S} {7,S} {10,S} {18,S} +10 *3 C u0 p0 c0 {5,S} {8,S} {9,S} {19,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {1,S} 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {8,S} 17 H u0 p0 c0 {8,S} 18 H u0 p0 c0 {9,S} 19 H u0 p0 c0 {10,S} -C10H9-7 +C10H9-18 multiplicity 2 -1 C u0 p0 c0 {9,D} {11,S} {12,S} -2 C u0 p0 c0 {3,B} {5,B} {16,S} -3 C u0 p0 c0 {2,B} {4,B} {14,S} -4 C u0 p0 c0 {3,B} {7,B} {15,S} -5 C u0 p0 c0 {2,B} {8,B} {13,S} -6 *2 C u1 p0 c0 {7,S} {10,S} {17,S} -7 *5 C u0 p0 c0 {4,B} {6,S} {8,B} -8 *4 C u0 p0 c0 {5,B} {7,B} {9,S} -9 *1 C u0 p0 c0 {1,D} {8,S} {10,S} -10 *3 C u0 p0 c0 {6,S} {9,S} {18,S} {19,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {6,S} +1 *2 C u1 p0 c0 {2,D} {9,S} +2 *5 C u0 p0 c0 {1,D} {7,S} {11,S} +3 C u0 p0 c0 {4,B} {6,B} {15,S} +4 C u0 p0 c0 {3,B} {5,B} {13,S} +5 C u0 p0 c0 {4,B} {7,B} {14,S} +6 C u0 p0 c0 {3,B} {8,B} {12,S} +7 *6 C u0 p0 c0 {2,S} {5,B} {8,B} +8 *4 C u0 p0 c0 {6,B} {7,B} {10,S} +9 *3 C u0 p0 c0 {1,S} {10,S} {16,S} {17,S} +10 *1 C u0 p0 c0 {8,S} {9,S} {18,S} {19,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {9,S} 18 H u0 p0 c0 {10,S} 19 H u0 p0 c0 {10,S} -C10H9-8 +C10H11-16 multiplicity 2 -1 *1 C u1 p0 c0 {2,D} {9,S} -2 C u0 p0 c0 {1,D} {11,S} {12,S} -3 *3 C u0 p0 c0 {6,D} {13,S} {14,S} -4 C u0 p0 c0 {5,B} {7,B} {18,S} -5 C u0 p0 c0 {4,B} {8,B} {16,S} -6 *2 C u0 p0 c0 {3,D} {10,S} {19,S} -7 C u0 p0 c0 {4,B} {9,B} {15,S} -8 C u0 p0 c0 {5,B} {10,B} {17,S} -9 *4 C u0 p0 c0 {1,S} {7,B} {10,B} -10 *5 C u0 p0 c0 {6,S} {8,B} {9,B} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} +1 *1 C u1 p0 c0 {2,S} {11,S} {12,S} +2 *4 C u0 p0 c0 {1,S} {3,D} {17,S} +3 *5 C u0 p0 c0 {2,D} {6,S} {13,S} +4 C u0 p0 c0 {5,S} {7,D} {14,S} +5 C u0 p0 c0 {4,S} {8,D} {15,S} +6 *2 C u0 p0 c0 {3,S} {9,D} {16,S} +7 C u0 p0 c0 {4,D} {10,S} {18,S} +8 C u0 p0 c0 {5,D} {10,S} {19,S} +9 *3 C u0 p0 c0 {6,D} {10,S} {20,S} +10 C u0 p0 c0 {7,S} {8,S} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} 13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} -C10H9-9 +C10H11-7 multiplicity 2 -1 *2 C u0 p0 c0 {2,D} {9,D} -2 *3 C u0 p0 c0 {1,D} {11,S} {12,S} -3 *1 C u1 p0 c0 {4,S} {13,S} {14,S} -4 *4 C u0 p0 c0 {3,S} {10,D} {15,S} -5 C u0 p0 c0 {6,S} {8,D} {17,S} -6 C u0 p0 c0 {5,S} {7,D} {18,S} -7 C u0 p0 c0 {6,D} {9,S} {19,S} -8 C u0 p0 c0 {5,D} {10,S} {16,S} -9 *5 C u0 p0 c0 {1,D} {7,S} {10,S} -10 *6 C u0 p0 c0 {4,D} {8,S} {9,S} +1 *7 C u0 p0 c0 {2,S} {3,D} {13,S} +2 *6 C u0 p0 c0 {1,S} {7,D} {11,S} +3 *5 C u0 p0 c0 {1,D} {5,S} {12,S} +4 C u0 p0 c0 {6,D} {8,S} {14,S} +5 *2 C u1 p0 c0 {3,S} {9,S} {17,S} +6 C u0 p0 c0 {4,D} {9,S} {15,S} +7 *4 C u0 p0 c0 {2,D} {10,S} {16,S} +8 C u0 p0 c0 {4,S} {10,S} {18,S} {19,S} +9 *3 C u0 p0 c0 {5,S} {6,S} {10,S} {20,S} +10 *1 C u0 p0 c0 {7,S} {8,S} {9,S} {21,S} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} - -C10H9-10 -multiplicity 2 -1 *2 C u1 p0 c0 {7,D} {9,S} -2 C u0 p0 c0 {3,S} {5,D} {12,S} -3 C u0 p0 c0 {2,S} {4,D} {13,S} -4 C u0 p0 c0 {3,D} {7,S} {14,S} -5 C u0 p0 c0 {2,D} {8,S} {11,S} -6 *4 C u0 p0 c0 {8,D} {10,S} {15,S} -7 *5 C u0 p0 c0 {1,D} {4,S} {8,S} -8 *6 C u0 p0 c0 {5,S} {6,D} {7,S} -9 *3 C u0 p0 c0 {1,S} {10,S} {16,S} {17,S} -10 *1 C u0 p0 c0 {6,S} {9,S} {18,S} {19,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {1,S} 14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {10,S} -19 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} -C10H9-11 +C_CCCCCJC multiplicity 2 -1 C u0 p0 c0 {8,D} {11,S} {12,S} -2 C u0 p0 c0 {3,B} {5,B} {16,S} -3 C u0 p0 c0 {2,B} {4,B} {14,S} -4 C u0 p0 c0 {3,B} {7,B} {15,S} -5 C u0 p0 c0 {2,B} {9,B} {13,S} -6 *2 C u1 p0 c0 {7,S} {8,S} {17,S} -7 *5 C u0 p0 c0 {4,B} {6,S} {9,B} -8 *3 C u0 p0 c0 {1,D} {6,S} {10,S} -9 *4 C u0 p0 c0 {5,B} {7,B} {10,S} -10 *1 C u0 p0 c0 {8,S} {9,S} {18,S} {19,S} -11 H u0 p0 c0 {1,S} +1 *3 C u0 p0 c0 {2,D} {8,S} {9,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {10,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} +6 *1 C u1 p0 c0 {5,S} {7,S} {17,S} +7 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C7H9-6 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 *4 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {7,S} +6 C u0 p0 c0 {4,S} {7,D} {15,S} +7 C u0 p0 c0 {5,S} {6,D} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C6H9 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {4,D} {5,S} +3 *2 C u0 p0 c0 {1,S} {6,D} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 *1 C u1 p0 c0 {2,S} {12,S} {13,S} +6 *3 C u0 p0 c0 {3,D} {14,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +C7H7 +multiplicity 2 +1 *1 C u1 p0 c0 {5,S} {6,S} {12,S} +2 C u0 p0 c0 {3,D} {7,S} {8,S} +3 C u0 p0 c0 {2,D} {4,S} {9,S} +4 *3 C u0 p0 c0 {3,S} {5,D} {10,S} +5 *2 C u0 p0 c0 {1,S} {4,D} {11,S} +6 C u0 p0 c0 {1,S} {7,D} {13,S} +7 C u0 p0 c0 {2,S} {6,D} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} + +C7H9-7 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {5,D} +2 *4 C u0 p0 c0 {1,S} {4,S} {6,D} +3 *2 C u0 p0 c0 {1,S} {7,D} {8,S} +4 *1 C u1 p0 c0 {2,S} {13,S} {14,S} +5 C u0 p0 c0 {1,D} {9,S} {10,S} +6 C u0 p0 c0 {2,D} {11,S} {12,S} +7 *3 C u0 p0 c0 {3,D} {15,S} {16,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C7H7-15 +multiplicity 2 +1 C u0 p0 c0 {5,D} {8,S} {9,S} +2 *5 C u0 p0 c0 {3,S} {4,D} {10,S} +3 *2 C u1 p0 c0 {2,S} {7,S} {12,S} +4 *6 C u0 p0 c0 {2,D} {6,S} {11,S} +5 *1 C u0 p0 c0 {1,D} {6,S} {7,S} +6 *4 C u0 p0 c0 {4,S} {5,S} {7,S} {13,S} +7 *3 C u0 p0 c0 {3,S} {5,S} {6,S} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} + +C7H9 +multiplicity 2 +1 *4 C u0 p0 c0 {3,S} {4,S} {6,S} {8,S} +2 C u0 p0 c0 {3,S} {5,S} {9,S} {10,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {11,S} +4 C u0 p0 c0 {1,S} {5,D} {12,S} +5 C u0 p0 c0 {2,S} {4,D} {13,S} +6 *2 C u0 p0 c0 {1,S} {7,D} {14,S} +7 *3 C u0 p0 c0 {6,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {10,S} -19 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C6H7 +multiplicity 2 +1 *5 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {4,D} {12,S} +4 *1 C u1 p0 c0 {2,S} {3,D} +5 *2 C u0 p0 c0 {1,S} {6,T} +6 *3 C u0 p0 c0 {5,T} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} + +C7H9-4 +multiplicity 2 +1 *6 C u0 p0 c0 {3,S} {5,D} {10,S} +2 *5 C u0 p0 c0 {3,D} {4,S} {11,S} +3 *7 C u0 p0 c0 {1,S} {2,D} {12,S} +4 *2 C u0 p0 c0 {2,S} {6,D} {8,S} +5 *4 C u0 p0 c0 {1,D} {7,S} {9,S} +6 *3 C u0 p0 c0 {4,D} {13,S} {14,S} +7 *1 C u1 p0 c0 {5,S} {15,S} {16,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C7H9-16 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,D} {8,S} +2 *2 C u1 p0 c0 {1,S} {7,S} {10,S} +3 *7 C u0 p0 c0 {1,D} {6,S} {9,S} +4 *4 C u0 p0 c0 {5,S} {6,S} {11,S} {12,S} +5 *1 C u0 p0 c0 {4,S} {7,S} {13,S} {14,S} +6 *6 C u0 p0 c0 {3,S} {4,S} {7,S} {15,S} +7 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} C10H9-12 multiplicity 2 @@ -2265,93 +2966,138 @@ multiplicity 2 18 H u0 p0 c0 {7,S} 19 H u0 p0 c0 {5,S} -C10H9-13 +C7H7-8 multiplicity 2 -1 C u0 p0 c0 {2,S} {4,D} {14,S} -2 C u0 p0 c0 {1,S} {3,D} {12,S} -3 C u0 p0 c0 {2,D} {6,S} {13,S} -4 C u0 p0 c0 {1,D} {7,S} {11,S} -5 *6 C u0 p0 c0 {6,D} {9,S} {15,S} -6 *5 C u0 p0 c0 {3,S} {5,D} {7,S} -7 *2 C u1 p0 c0 {4,S} {6,S} {10,S} -8 *1 C u0 p0 c0 {9,S} {10,S} {16,S} {17,S} -9 *4 C u0 p0 c0 {5,S} {8,S} {10,S} {18,S} -10 *3 C u0 p0 c0 {7,S} {8,S} {9,S} {19,S} -11 H u0 p0 c0 {4,S} +1 *1 C u1 p0 c0 {7,S} {8,S} {9,S} +2 *7 C u0 p0 c0 {3,D} {5,S} {12,S} +3 *5 C u0 p0 c0 {2,D} {4,S} {11,S} +4 *2 C u0 p0 c0 {3,S} {6,D} {13,S} +5 *6 C u0 p0 c0 {2,S} {7,D} {10,S} +6 *3 C u0 p0 c0 {4,D} {7,S} {14,S} +7 *4 C u0 p0 c0 {1,S} {5,D} {6,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {10,S} - -C10H9-14 -multiplicity 2 -1 *1 C u1 p0 c0 {10,S} {11,S} {12,S} -2 C u0 p0 c0 {3,S} {5,D} {16,S} -3 C u0 p0 c0 {2,S} {4,D} {14,S} -4 C u0 p0 c0 {3,D} {8,S} {15,S} -5 C u0 p0 c0 {2,D} {9,S} {13,S} -6 *6 C u0 p0 c0 {8,D} {10,S} {17,S} -7 *3 C u0 p0 c0 {9,D} {10,S} {18,S} -8 *5 C u0 p0 c0 {4,S} {6,D} {9,S} -9 *2 C u0 p0 c0 {5,S} {7,D} {8,S} -10 *4 C u0 p0 c0 {1,S} {6,S} {7,S} {19,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} -C10H9-15 +C10H11-6 multiplicity 2 -1 *3 C u0 p0 c0 {8,D} {11,S} {12,S} -2 C u0 p0 c0 {3,B} {5,B} {17,S} -3 C u0 p0 c0 {2,B} {4,B} {14,S} -4 C u0 p0 c0 {3,B} {7,B} {15,S} -5 C u0 p0 c0 {2,B} {9,B} {13,S} -6 *1 C u1 p0 c0 {7,S} {8,S} {16,S} -7 C u0 p0 c0 {4,B} {6,S} {9,B} -8 *2 C u0 p0 c0 {1,D} {6,S} {10,S} -9 C u0 p0 c0 {5,B} {7,B} {10,S} -10 C u0 p0 c0 {8,S} {9,S} {18,S} {19,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} +1 *5 C u0 p0 c0 {2,D} {3,S} {13,S} +2 *4 C u0 p0 c0 {1,D} {5,S} {12,S} +3 *2 C u0 p0 c0 {1,S} {6,D} {11,S} +4 C u0 p0 c0 {7,D} {8,S} {17,S} +5 *1 C u1 p0 c0 {2,S} {9,S} {14,S} +6 *3 C u0 p0 c0 {3,D} {10,S} {15,S} +7 C u0 p0 c0 {4,D} {9,S} {16,S} +8 C u0 p0 c0 {4,S} {10,S} {18,S} {19,S} +9 C u0 p0 c0 {5,S} {7,S} {10,S} {20,S} +10 C u0 p0 c0 {6,S} {8,S} {9,S} {21,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C_CCCJCC +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {9,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +4 *1 C u1 p0 c0 {3,S} {5,S} {12,S} +5 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} +6 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C_C(C)CCCCCJ +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {9,S} {10,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +5 *7 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} +6 *6 C u0 p0 c0 {5,S} {7,S} {18,S} {19,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {20,S} {21,S} +8 *1 C u1 p0 c0 {7,S} {22,S} {23,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} + +C10H9-5 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {12,S} +2 C u0 p0 c0 {1,B} {4,B} {13,S} +3 C u0 p0 c0 {1,B} {8,B} {11,S} +4 C u0 p0 c0 {2,B} {9,B} {14,S} +5 *2 C u0 p0 c0 {6,D} {8,S} {15,S} +6 *3 C u0 p0 c0 {5,D} {10,S} {16,S} +7 *1 C u1 p0 c0 {9,S} {10,S} {17,S} +8 *5 C u0 p0 c0 {3,B} {5,S} {9,B} +9 *4 C u0 p0 c0 {4,B} {7,S} {8,B} +10 C u0 p0 c0 {6,S} {7,S} {18,S} {19,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {7,S} 18 H u0 p0 c0 {10,S} 19 H u0 p0 c0 {10,S} -C10H9-16 +C10H11-15 multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {14,S} -2 C u0 p0 c0 {1,B} {4,B} {12,S} -3 C u0 p0 c0 {1,B} {5,B} {11,S} -4 C u0 p0 c0 {2,B} {6,B} {13,S} -5 C u0 p0 c0 {3,B} {6,B} {8,S} -6 C u0 p0 c0 {4,B} {5,B} {10,S} -7 *2 C u1 p0 c0 {8,S} {9,S} {10,S} -8 C u0 p0 c0 {5,S} {7,S} {15,S} {16,S} -9 *3 C u0 p0 c0 {7,S} {10,S} {17,S} {18,S} -10 *1 C u0 p0 c0 {6,S} {7,S} {9,S} {19,S} +1 C u0 p0 c0 {2,S} {5,D} {12,S} +2 C u0 p0 c0 {1,S} {6,D} {13,S} +3 *5 C u0 p0 c0 {4,D} {7,S} {11,S} +4 *4 C u0 p0 c0 {3,D} {8,S} {17,S} +5 C u0 p0 c0 {1,D} {9,S} {14,S} +6 C u0 p0 c0 {2,D} {9,S} {15,S} +7 *2 C u1 p0 c0 {3,S} {10,S} {16,S} +8 *1 C u0 p0 c0 {4,S} {10,S} {18,S} {19,S} +9 C u0 p0 c0 {5,S} {6,S} {10,S} {20,S} +10 *3 C u0 p0 c0 {7,S} {8,S} {9,S} {21,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {10,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} C10H9-17 multiplicity 2 @@ -2375,1459 +3121,1084 @@ multiplicity 2 18 H u0 p0 c0 {8,S} 19 H u0 p0 c0 {5,S} -C10H9-18 +C7H9-15 multiplicity 2 -1 *2 C u1 p0 c0 {2,D} {9,S} -2 *5 C u0 p0 c0 {1,D} {7,S} {11,S} -3 C u0 p0 c0 {4,B} {6,B} {15,S} -4 C u0 p0 c0 {3,B} {5,B} {13,S} -5 C u0 p0 c0 {4,B} {7,B} {14,S} -6 C u0 p0 c0 {3,B} {8,B} {12,S} -7 *6 C u0 p0 c0 {2,S} {5,B} {8,B} -8 *4 C u0 p0 c0 {6,B} {7,B} {10,S} -9 *3 C u0 p0 c0 {1,S} {10,S} {16,S} {17,S} -10 *1 C u0 p0 c0 {8,S} {9,S} {18,S} {19,S} +1 *1 C u1 p0 c0 {6,S} {8,S} {9,S} +2 *5 C u0 p0 c0 {3,S} {4,D} {10,S} +3 *2 C u0 p0 c0 {2,S} {5,D} {11,S} +4 *7 C u0 p0 c0 {2,D} {7,S} {12,S} +5 *3 C u0 p0 c0 {3,D} {7,S} {13,S} +6 *4 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} +7 *6 C u0 p0 c0 {4,S} {5,S} {6,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C7H9-8 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {6,D} +4 *5 C u0 p0 c0 {3,S} {5,S} {7,D} +5 *2 C u1 p0 c0 {2,S} {4,S} {12,S} +6 C u0 p0 c0 {3,D} {15,S} {16,S} +7 C u0 p0 c0 {4,D} {13,S} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +C_CCCJC +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {8,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +4 *1 C u1 p0 c0 {3,S} {5,S} {11,S} +5 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {10,S} -19 H u0 p0 c0 {10,S} -C10H9-19 +4-methylcyclohexyl multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {14,S} -2 C u0 p0 c0 {1,B} {4,B} {12,S} -3 C u0 p0 c0 {1,B} {6,B} {11,S} -4 C u0 p0 c0 {2,B} {7,B} {13,S} -5 *2 C u1 p0 c0 {9,S} {10,S} {15,S} -6 C u0 p0 c0 {3,B} {7,B} {8,S} -7 C u0 p0 c0 {4,B} {6,B} {9,S} -8 C u0 p0 c0 {6,S} {10,S} {16,S} {17,S} -9 *1 C u0 p0 c0 {5,S} {7,S} {10,S} {18,S} -10 *3 C u0 p0 c0 {5,S} {8,S} {9,S} {19,S} +1 *3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {10,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {7,S} {15,S} +6 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +7 *1 C u0 p0 c0 {1,S} {5,S} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} -C10H9-20 +C7H9-17 multiplicity 2 -1 C u0 p0 c0 {2,B} {6,B} {14,S} -2 C u0 p0 c0 {1,B} {5,B} {12,S} -3 *2 C u0 p0 c0 {4,S} {7,D} {15,S} -4 *1 C u1 p0 c0 {3,S} {8,S} {16,S} -5 C u0 p0 c0 {2,B} {8,B} {13,S} -6 C u0 p0 c0 {1,B} {9,B} {11,S} -7 *3 C u0 p0 c0 {3,D} {10,S} {17,S} -8 C u0 p0 c0 {4,S} {5,B} {9,B} -9 C u0 p0 c0 {6,B} {8,B} {10,S} -10 C u0 p0 c0 {7,S} {9,S} {18,S} {19,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {10,S} -19 H u0 p0 c0 {10,S} +1 *5 C u0 p0 c0 {2,S} {3,D} {8,S} +2 *2 C u1 p0 c0 {1,S} {7,S} {9,S} +3 *4 C u0 p0 c0 {1,D} {6,S} {10,S} +4 C u0 p0 c0 {5,S} {6,S} {11,S} {12,S} +5 C u0 p0 c0 {4,S} {7,S} {13,S} {14,S} +6 *1 C u0 p0 c0 {3,S} {4,S} {7,S} {15,S} +7 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} -C10H7 +C_CCCCCJ multiplicity 2 -1 *3 C u0 p0 c0 {2,T} {11,S} -2 *2 C u0 p0 c0 {1,T} {4,S} -3 *1 C u1 p0 c0 {5,B} {10,B} -4 *5 C u0 p0 c0 {2,S} {8,D} {13,S} -5 C u0 p0 c0 {3,B} {6,B} {12,S} -6 C u0 p0 c0 {5,B} {7,B} {14,S} -7 C u0 p0 c0 {6,B} {9,B} {15,S} -8 *6 C u0 p0 c0 {4,D} {10,S} {17,S} -9 C u0 p0 c0 {7,B} {10,B} {16,S} -10 *4 C u0 p0 c0 {3,B} {8,S} {9,B} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {5,S} +1 *3 C u0 p0 c0 {2,D} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {9,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} +6 *1 C u1 p0 c0 {5,S} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} -C10H7-2 +C7H9-11 multiplicity 2 -1 *2 C u1 p0 c0 {2,S} {3,D} -2 *5 C u0 p0 c0 {1,S} {6,D} {11,S} -3 *3 C u0 p0 c0 {1,D} {9,S} {12,S} -4 C u0 p0 c0 {5,B} {7,B} {14,S} -5 C u0 p0 c0 {4,B} {8,B} {13,S} -6 *6 C u0 p0 c0 {2,D} {10,S} {16,S} -7 C u0 p0 c0 {4,B} {10,B} {15,S} -8 C u0 p0 c0 {5,B} {9,B} {17,S} -9 *1 C u0 p0 c0 {3,S} {8,B} {10,B} -10 *4 C u0 p0 c0 {6,S} {7,B} {9,B} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {8,S} +1 *5 C u0 p0 c0 {2,S} {3,D} {8,S} +2 *2 C u0 p0 c0 {1,S} {4,D} {9,S} +3 *6 C u0 p0 c0 {1,D} {7,S} {10,S} +4 *3 C u0 p0 c0 {2,D} {7,S} {11,S} +5 *1 C u1 p0 c0 {6,S} {7,S} {12,S} +6 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +7 *4 C u0 p0 c0 {3,S} {4,S} {5,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} -C9H9 +C7H9-28 multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {10,S} {11,S} -2 *4 C u0 p0 c0 {1,S} {6,D} {13,S} -3 C u0 p0 c0 {4,B} {7,B} {15,S} -4 C u0 p0 c0 {3,B} {5,B} {16,S} -5 C u0 p0 c0 {4,B} {8,B} {17,S} -6 *5 C u0 p0 c0 {2,D} {9,S} {12,S} -7 *3 C u0 p0 c0 {3,B} {9,B} {14,S} -8 C u0 p0 c0 {5,B} {9,B} {18,S} -9 *2 C u0 p0 c0 {6,S} {7,B} {8,B} +1 *1 C u1 p0 c0 {4,S} {10,S} {11,S} +2 C u0 p0 c0 {5,D} {12,S} {13,S} +3 *3 C u0 p0 c0 {7,D} {8,S} {9,S} +4 *4 C u0 p0 c0 {1,S} {6,D} {14,S} +5 C u0 p0 c0 {2,D} {7,S} {16,S} +6 *5 C u0 p0 c0 {4,D} {7,S} {15,S} +7 *2 C u0 p0 c0 {3,D} {5,S} {6,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {8,S} - -C9H9-2 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,D} {12,S} -2 C u0 p0 c0 {1,S} {6,D} {11,S} -3 C u0 p0 c0 {1,D} {7,S} {13,S} -4 *5 C u0 p0 c0 {5,D} {7,S} {10,S} -5 *4 C u0 p0 c0 {4,D} {8,S} {14,S} -6 C u0 p0 c0 {2,D} {9,S} {15,S} -7 *2 C u1 p0 c0 {3,S} {4,S} {9,S} -8 *1 C u0 p0 c0 {5,S} {9,S} {16,S} {17,S} -9 *3 C u0 p0 c0 {6,S} {7,S} {8,S} {18,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {5,S} -C9H9-3 +C10H11-24 multiplicity 2 -1 *1 C u1 p0 c0 {3,B} {8,B} -2 *3 C u0 p0 c0 {7,D} {10,S} {11,S} -3 C u0 p0 c0 {1,B} {4,B} {12,S} -4 C u0 p0 c0 {3,B} {5,B} {13,S} -5 C u0 p0 c0 {4,B} {6,B} {14,S} -6 C u0 p0 c0 {5,B} {8,B} {15,S} -7 *2 C u0 p0 c0 {2,D} {9,S} {16,S} -8 *4 C u0 p0 c0 {1,B} {6,B} {9,S} -9 *5 C u0 p0 c0 {7,S} {8,S} {17,S} {18,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {3,S} {5,D} {13,S} +2 *5 C u0 p0 c0 {4,D} {6,S} {14,S} +3 C u0 p0 c0 {1,S} {7,D} {12,S} +4 *6 C u0 p0 c0 {2,D} {7,S} {11,S} +5 C u0 p0 c0 {1,D} {9,S} {15,S} +6 *2 C u1 p0 c0 {2,S} {10,S} {16,S} +7 *4 C u0 p0 c0 {3,D} {4,S} {9,S} +8 C u0 p0 c0 {10,S} {17,S} {18,S} {19,S} +9 *1 C u0 p0 c0 {5,S} {7,S} {10,S} {20,S} +10 *3 C u0 p0 c0 {6,S} {8,S} {9,S} {21,S} +11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} -C9H9-4 +C10H11-25 multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {11,S} -2 C u0 p0 c0 {1,B} {4,B} {10,S} -3 C u0 p0 c0 {1,B} {6,B} {12,S} -4 C u0 p0 c0 {2,B} {7,B} {13,S} -5 *2 C u1 p0 c0 {8,S} {9,S} {14,S} -6 *4 C u0 p0 c0 {3,B} {7,B} {8,S} -7 *1 C u0 p0 c0 {4,B} {6,B} {9,S} -8 *5 C u0 p0 c0 {5,S} {6,S} {15,S} {16,S} -9 *3 C u0 p0 c0 {5,S} {7,S} {17,S} {18,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {9,S} +1 *1 C u1 p0 c0 {2,S} {11,S} {12,S} +2 *4 C u0 p0 c0 {1,S} {3,D} {17,S} +3 *6 C u0 p0 c0 {2,D} {6,S} {16,S} +4 *5 C u0 p0 c0 {5,S} {7,D} {13,S} +5 *2 C u0 p0 c0 {4,S} {8,D} {14,S} +6 *7 C u0 p0 c0 {3,S} {9,D} {15,S} +7 *10 C u0 p0 c0 {4,D} {10,S} {18,S} +8 *3 C u0 p0 c0 {5,D} {10,S} {19,S} +9 *8 C u0 p0 c0 {6,D} {10,S} {20,S} +10 *9 C u0 p0 c0 {7,S} {8,S} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} -C9H9-5 +2,2-dimethylcyclobutyl multiplicity 2 -1 *1 C u1 p0 c0 {2,D} {10,S} -2 *4 C u0 p0 c0 {1,D} {9,S} {12,S} -3 C u0 p0 c0 {4,B} {5,B} {11,S} -4 C u0 p0 c0 {3,B} {6,B} {13,S} -5 C u0 p0 c0 {3,B} {7,B} {14,S} -6 *3 C u0 p0 c0 {4,B} {8,B} {16,S} -7 C u0 p0 c0 {5,B} {8,B} {15,S} -8 *2 C u0 p0 c0 {6,B} {7,B} {9,S} -9 *5 C u0 p0 c0 {2,S} {8,S} {17,S} {18,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {4,S} +1 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {9,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +6 *1 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {6,S} -C9H9-6 +C10H11-14 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,D} {11,S} -2 C u0 p0 c0 {1,S} {5,D} {10,S} -3 C u0 p0 c0 {1,D} {7,S} {12,S} -4 *4 C u0 p0 c0 {6,D} {8,S} {13,S} -5 C u0 p0 c0 {2,D} {9,S} {14,S} -6 *1 C u0 p0 c0 {4,D} {9,S} {15,S} -7 *2 C u1 p0 c0 {3,S} {8,S} {9,S} -8 *5 C u0 p0 c0 {4,S} {7,S} {16,S} {17,S} -9 *3 C u0 p0 c0 {5,S} {6,S} {7,S} {18,S} -10 H u0 p0 c0 {2,S} +1 *3 C u0 p0 c0 {2,D} {11,S} {12,S} +2 *2 C u0 p0 c0 {1,D} {5,S} {17,S} +3 C u0 p0 c0 {4,S} {6,D} {14,S} +4 C u0 p0 c0 {3,S} {9,D} {15,S} +5 *5 C u0 p0 c0 {2,S} {8,D} {13,S} +6 C u0 p0 c0 {3,D} {7,S} {16,S} +7 *1 C u1 p0 c0 {6,S} {10,S} {20,S} +8 *6 C u0 p0 c0 {5,D} {10,S} {18,S} +9 C u0 p0 c0 {4,D} {10,S} {19,S} +10 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {21,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {10,S} -C9H9-7 +2-methylcycloheptyl multiplicity 2 -1 *3 C u0 p0 c0 {5,D} {12,S} {13,S} -2 *1 C u1 p0 c0 {8,S} {10,S} {11,S} -3 C u0 p0 c0 {4,B} {6,B} {15,S} -4 C u0 p0 c0 {3,B} {7,B} {16,S} -5 *2 C u0 p0 c0 {1,D} {9,S} {18,S} -6 C u0 p0 c0 {3,B} {9,B} {14,S} -7 C u0 p0 c0 {4,B} {8,B} {17,S} -8 *4 C u0 p0 c0 {2,S} {7,B} {9,B} -9 *5 C u0 p0 c0 {5,S} {6,B} {8,B} +1 *3 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 *2 C u1 p0 c0 {1,S} {4,S} {13,S} +4 *5 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +5 *7 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} +6 *6 C u0 p0 c0 {5,S} {7,S} {18,S} {19,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {20,S} {21,S} +8 *1 C u0 p0 c0 {1,S} {7,S} {22,S} {23,S} +9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} -C9H9-8 +C7H9-12 multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {11,S} -2 C u0 p0 c0 {1,B} {4,B} {12,S} -3 C u0 p0 c0 {1,B} {6,B} {10,S} -4 C u0 p0 c0 {2,B} {7,B} {13,S} -5 *2 C u1 p0 c0 {6,S} {8,S} {14,S} -6 *5 C u0 p0 c0 {3,B} {5,S} {7,B} -7 *4 C u0 p0 c0 {4,B} {6,B} {9,S} -8 *3 C u0 p0 c0 {5,S} {9,S} {17,S} {18,S} -9 *1 C u0 p0 c0 {7,S} {8,S} {15,S} {16,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} +1 *5 C u0 p0 c0 {2,S} {3,D} {8,S} +2 *2 C u1 p0 c0 {1,S} {6,S} {10,S} +3 *6 C u0 p0 c0 {1,D} {5,S} {9,S} +4 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +5 *4 C u0 p0 c0 {3,S} {6,S} {7,S} {14,S} +6 *3 C u0 p0 c0 {2,S} {5,S} {7,S} {15,S} +7 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {9,S} -16 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} -C10H9-21 +C7H9-13 multiplicity 2 -1 *3 C u0 p0 c0 {2,T} {11,S} -2 *2 C u0 p0 c0 {1,T} {9,S} -3 *1 C u1 p0 c0 {4,B} {8,B} -4 C u0 p0 c0 {3,B} {5,B} {12,S} -5 C u0 p0 c0 {4,B} {6,B} {15,S} -6 C u0 p0 c0 {5,B} {7,B} {14,S} -7 C u0 p0 c0 {6,B} {8,B} {13,S} -8 *4 C u0 p0 c0 {3,B} {7,B} {10,S} -9 *5 C u0 p0 c0 {2,S} {10,S} {16,S} {17,S} -10 *6 C u0 p0 c0 {8,S} {9,S} {18,S} {19,S} -11 H u0 p0 c0 {1,S} +1 *5 C u0 p0 c0 {2,S} {3,D} {8,S} +2 *2 C u1 p0 c0 {1,S} {6,S} {9,S} +3 *4 C u0 p0 c0 {1,D} {5,S} {10,S} +4 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} +5 *1 C u0 p0 c0 {3,S} {6,S} {7,S} {14,S} +6 *3 C u0 p0 c0 {2,S} {5,S} {7,S} {15,S} +7 C u0 p0 c0 {4,S} {5,S} {6,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C7H9-18 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,D} {10,S} +2 *2 C u0 p0 c0 {1,S} {5,D} {8,S} +3 *4 C u0 p0 c0 {1,D} {4,S} {9,S} +4 *1 C u1 p0 c0 {3,S} {6,S} {11,S} +5 *3 C u0 p0 c0 {2,D} {7,S} {12,S} +6 C u0 p0 c0 {4,S} {7,S} {13,S} {14,S} +7 C u0 p0 c0 {5,S} {6,S} {15,S} {16,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {10,S} -19 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} -C10H9-22 +C7H9-29 multiplicity 2 -1 *2 C u1 p0 c0 {2,D} {9,S} -2 *3 C u0 p0 c0 {1,D} {7,S} {11,S} -3 C u0 p0 c0 {4,B} {6,B} {13,S} -4 C u0 p0 c0 {3,B} {5,B} {14,S} -5 C u0 p0 c0 {4,B} {7,B} {15,S} -6 C u0 p0 c0 {3,B} {8,B} {12,S} -7 *1 C u0 p0 c0 {2,S} {5,B} {8,B} -8 *4 C u0 p0 c0 {6,B} {7,B} {10,S} -9 *5 C u0 p0 c0 {1,S} {10,S} {16,S} {17,S} -10 *6 C u0 p0 c0 {8,S} {9,S} {18,S} {19,S} +1 *1 C u1 p0 c0 {4,S} {12,S} {13,S} +2 *3 C u0 p0 c0 {5,D} {10,S} {11,S} +3 C u0 p0 c0 {7,D} {8,S} {9,S} +4 *4 C u0 p0 c0 {1,S} {6,D} {16,S} +5 *2 C u0 p0 c0 {2,D} {7,S} {15,S} +6 *6 C u0 p0 c0 {4,D} {7,S} {14,S} +7 *5 C u0 p0 c0 {3,D} {5,S} {6,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {10,S} -19 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {4,S} -C10H9-23 +2,2-dimethylcycloheptyl multiplicity 2 -1 *1 C u1 p0 c0 {3,B} {10,B} -2 *3 C u0 p0 c0 {4,D} {11,S} {12,S} -3 C u0 p0 c0 {1,B} {5,B} {13,S} -4 *2 C u0 p0 c0 {2,D} {7,S} {19,S} -5 C u0 p0 c0 {3,B} {6,B} {14,S} -6 C u0 p0 c0 {5,B} {8,B} {15,S} -7 *5 C u0 p0 c0 {4,S} {9,D} {18,S} -8 C u0 p0 c0 {6,B} {10,B} {16,S} -9 *6 C u0 p0 c0 {7,D} {10,S} {17,S} -10 *4 C u0 p0 c0 {1,B} {8,B} {9,S} +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 *2 C u1 p0 c0 {1,S} {5,S} {16,S} +5 *5 C u0 p0 c0 {4,S} {6,S} {17,S} {18,S} +6 *7 C u0 p0 c0 {5,S} {7,S} {19,S} {20,S} +7 *6 C u0 p0 c0 {6,S} {8,S} {21,S} {22,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {23,S} {24,S} +9 *1 C u0 p0 c0 {1,S} {8,S} {25,S} {26,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {4,S} - -C10H9-24 -multiplicity 2 -1 C u0 p0 c0 {2,B} {4,B} {12,S} -2 C u0 p0 c0 {1,B} {6,B} {11,S} -3 *5 C u0 p0 c0 {5,D} {7,S} {15,S} -4 C u0 p0 c0 {1,B} {8,B} {13,S} -5 *6 C u0 p0 c0 {3,D} {8,S} {14,S} -6 C u0 p0 c0 {2,B} {9,B} {16,S} -7 *2 C u1 p0 c0 {3,S} {10,S} {17,S} -8 *4 C u0 p0 c0 {4,B} {5,S} {9,B} -9 *1 C u0 p0 c0 {6,B} {8,B} {10,S} -10 *3 C u0 p0 c0 {7,S} {9,S} {18,S} {19,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {10,S} -19 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} -C10H9-25 +C7H7-3 multiplicity 2 -1 C u0 p0 c0 {6,D} {11,S} {12,S} -2 C u0 p0 c0 {3,B} {4,B} {14,S} -3 C u0 p0 c0 {2,B} {5,B} {13,S} -4 C u0 p0 c0 {2,B} {8,B} {15,S} -5 C u0 p0 c0 {3,B} {9,B} {16,S} -6 C u0 p0 c0 {1,D} {10,S} {18,S} -7 *2 C u1 p0 c0 {8,S} {10,S} {17,S} -8 *4 C u0 p0 c0 {4,B} {7,S} {9,B} -9 *1 C u0 p0 c0 {5,B} {8,B} {10,S} -10 *3 C u0 p0 c0 {6,S} {7,S} {9,S} {19,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {10,S} +1 *1 C u1 p0 c0 {2,D} {8,S} +2 *4 C u0 p0 c0 {1,D} {7,S} {11,S} +3 *5 C u0 p0 c0 {4,S} {5,D} {9,S} +4 *2 C u0 p0 c0 {3,S} {6,D} {10,S} +5 *7 C u0 p0 c0 {3,D} {7,S} {12,S} +6 *3 C u0 p0 c0 {4,D} {7,S} {13,S} +7 *6 C u0 p0 c0 {2,S} {5,S} {6,S} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} -C10H9-26 +C10H11-17 multiplicity 2 -1 *1 C u1 p0 c0 {3,B} {10,B} -2 C u0 p0 c0 {4,D} {11,S} {12,S} -3 C u0 p0 c0 {1,B} {5,B} {13,S} -4 C u0 p0 c0 {2,D} {7,S} {18,S} -5 C u0 p0 c0 {3,B} {6,B} {14,S} -6 C u0 p0 c0 {5,B} {8,B} {15,S} -7 *3 C u0 p0 c0 {4,S} {9,D} {19,S} -8 C u0 p0 c0 {6,B} {10,B} {16,S} -9 *2 C u0 p0 c0 {7,D} {10,S} {17,S} -10 *4 C u0 p0 c0 {1,B} {8,B} {9,S} -11 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {3,S} {4,D} {13,S} +2 *5 C u0 p0 c0 {5,D} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {7,D} {11,S} +4 C u0 p0 c0 {1,D} {8,S} {14,S} +5 *4 C u0 p0 c0 {2,D} {9,S} {16,S} +6 *2 C u1 p0 c0 {2,S} {10,S} {15,S} +7 C u0 p0 c0 {3,D} {8,S} {10,S} +8 C u0 p0 c0 {4,S} {7,S} {17,S} {18,S} +9 *1 C u0 p0 c0 {5,S} {10,S} {19,S} {20,S} +10 *3 C u0 p0 c0 {6,S} {7,S} {9,S} {21,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} -C10H9-27 +C10H11-39 multiplicity 2 -1 C u0 p0 c0 {2,B} {5,B} {12,S} -2 C u0 p0 c0 {1,B} {3,B} {13,S} -3 C u0 p0 c0 {2,B} {6,B} {14,S} -4 *4 C u0 p0 c0 {7,S} {8,D} {16,S} -5 C u0 p0 c0 {1,B} {9,B} {11,S} -6 C u0 p0 c0 {3,B} {9,B} {15,S} -7 *2 C u1 p0 c0 {4,S} {10,S} {17,S} -8 *1 C u0 p0 c0 {4,D} {10,S} {18,S} -9 C u0 p0 c0 {5,B} {6,B} {10,S} -10 *3 C u0 p0 c0 {7,S} {8,S} {9,S} {19,S} -11 H u0 p0 c0 {5,S} +1 C u0 p0 c0 {2,D} {11,S} {12,S} +2 C u0 p0 c0 {1,D} {3,S} {17,S} +3 C u0 p0 c0 {2,S} {6,D} {16,S} +4 *5 C u0 p0 c0 {5,S} {8,D} {13,S} +5 *2 C u0 p0 c0 {4,S} {9,D} {14,S} +6 C u0 p0 c0 {3,D} {7,S} {15,S} +7 *1 C u1 p0 c0 {6,S} {10,S} {20,S} +8 *6 C u0 p0 c0 {4,D} {10,S} {18,S} +9 *3 C u0 p0 c0 {5,D} {10,S} {19,S} +10 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {21,S} +11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {2,S} 18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {10,S} - -C10H9-28 -multiplicity 2 -1 *1 C u1 p0 c0 {2,D} {11,S} -2 *4 C u0 p0 c0 {1,D} {3,S} {12,S} -3 *2 C u0 p0 c0 {2,S} {9,D} {18,S} -4 C u0 p0 c0 {5,B} {7,B} {14,S} -5 C u0 p0 c0 {4,B} {6,B} {15,S} -6 C u0 p0 c0 {5,B} {8,B} {16,S} -7 C u0 p0 c0 {4,B} {10,B} {13,S} -8 C u0 p0 c0 {6,B} {10,B} {17,S} -9 *3 C u0 p0 c0 {3,D} {10,S} {19,S} -10 C u0 p0 c0 {7,B} {8,B} {9,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {3,S} 19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {10,S} -C10H9-29 +C10H11-38 multiplicity 2 -1 *1 C u1 p0 c0 {2,D} {11,S} -2 *4 C u0 p0 c0 {1,D} {3,S} {12,S} -3 *6 C u0 p0 c0 {2,S} {9,D} {19,S} -4 C u0 p0 c0 {5,B} {7,B} {14,S} -5 C u0 p0 c0 {4,B} {6,B} {15,S} -6 C u0 p0 c0 {5,B} {8,B} {16,S} -7 *3 C u0 p0 c0 {4,B} {10,B} {13,S} -8 C u0 p0 c0 {6,B} {10,B} {17,S} -9 *5 C u0 p0 c0 {3,D} {10,S} {18,S} -10 *2 C u0 p0 c0 {7,B} {8,B} {9,S} +1 *1 C u1 p0 c0 {2,S} {11,S} {12,S} +2 *4 C u0 p0 c0 {1,S} {4,D} {15,S} +3 *2 C u0 p0 c0 {4,S} {5,D} {14,S} +4 *5 C u0 p0 c0 {2,D} {3,S} {17,S} +5 *3 C u0 p0 c0 {3,D} {9,S} {13,S} +6 C u0 p0 c0 {7,D} {9,S} {16,S} +7 C u0 p0 c0 {6,D} {10,S} {19,S} +8 C u0 p0 c0 {9,D} {10,S} {18,S} +9 C u0 p0 c0 {5,S} {6,S} {8,D} +10 C u0 p0 c0 {7,S} {8,S} {20,S} {21,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {3,S} - -C10H9-30 -multiplicity 2 -1 C u0 p0 c0 {3,S} {5,D} {12,S} -2 *6 C u0 p0 c0 {4,S} {6,D} {15,S} -3 C u0 p0 c0 {1,S} {7,D} {11,S} -4 *4 C u0 p0 c0 {2,S} {8,D} {16,S} -5 C u0 p0 c0 {1,D} {9,S} {13,S} -6 *5 C u0 p0 c0 {2,D} {9,S} {14,S} -7 C u0 p0 c0 {3,D} {10,S} {17,S} -8 *1 C u0 p0 c0 {4,D} {10,S} {18,S} -9 *2 C u1 p0 c0 {5,S} {6,S} {10,S} -10 *3 C u0 p0 c0 {7,S} {8,S} {9,S} {19,S} -11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {1,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {4,S} 18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {10,S} - -C6H9-7 -multiplicity 2 -1 *1 C u1 p0 c0 {3,S} {9,S} {10,S} -2 *3 C u0 p0 c0 {4,D} {7,S} {8,S} -3 *4 C u0 p0 c0 {1,S} {5,D} {11,S} -4 *2 C u0 p0 c0 {2,D} {6,S} {12,S} -5 *6 C u0 p0 c0 {3,D} {6,S} {13,S} -6 *5 C u0 p0 c0 {4,S} {5,S} {14,S} {15,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} -C6H9-8 +C10H11-37 multiplicity 2 -1 *6 C u0 p0 c0 {2,D} {4,S} {7,S} -2 *4 C u0 p0 c0 {1,D} {5,S} {8,S} -3 *2 C u1 p0 c0 {4,S} {6,S} {9,S} -4 *5 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} -5 *1 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} -6 *3 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {6,S} +1 *5 C u0 p0 c0 {4,D} {5,S} {12,S} +2 C u0 p0 c0 {3,D} {7,S} {11,S} +3 C u0 p0 c0 {2,D} {8,S} {14,S} +4 *4 C u0 p0 c0 {1,D} {9,S} {16,S} +5 *2 C u1 p0 c0 {1,S} {10,S} {15,S} +6 C u0 p0 c0 {7,D} {8,S} {13,S} +7 C u0 p0 c0 {2,S} {6,D} {10,S} +8 C u0 p0 c0 {3,S} {6,S} {17,S} {18,S} +9 *1 C u0 p0 c0 {4,S} {10,S} {19,S} {20,S} +10 *3 C u0 p0 c0 {5,S} {7,S} {9,S} {21,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} 13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} - -C9H11 -multiplicity 2 -1 *1 C u1 p0 c0 {9,S} {10,S} {11,S} -2 C u0 p0 c0 {3,B} {5,B} {13,S} -3 C u0 p0 c0 {2,B} {4,B} {14,S} -4 C u0 p0 c0 {3,B} {6,B} {15,S} -5 *3 C u0 p0 c0 {2,B} {7,B} {12,S} -6 C u0 p0 c0 {4,B} {7,B} {16,S} -7 *2 C u0 p0 c0 {5,B} {6,B} {9,S} -8 C u0 p0 c0 {9,S} {17,S} {18,S} {19,S} -9 *4 C u0 p0 c0 {1,S} {7,S} {8,S} {20,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {2,S} 14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} 17 H u0 p0 c0 {8,S} 18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} 20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} -C9H11-2 +C10H11-36 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,D} {11,S} -2 C u0 p0 c0 {1,S} {4,D} {10,S} -3 C u0 p0 c0 {1,D} {5,S} {12,S} -4 C u0 p0 c0 {2,D} {8,S} {13,S} -5 *2 C u1 p0 c0 {3,S} {8,S} {9,S} -6 C u0 p0 c0 {9,S} {14,S} {15,S} {16,S} -7 *1 C u0 p0 c0 {8,S} {9,S} {17,S} {18,S} -8 *3 C u0 p0 c0 {4,S} {5,S} {7,S} {19,S} -9 *4 C u0 p0 c0 {5,S} {6,S} {7,S} {20,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {1,S} +1 *7 C u0 p0 c0 {2,D} {3,S} {13,S} +2 *5 C u0 p0 c0 {1,D} {5,S} {14,S} +3 *6 C u0 p0 c0 {1,S} {7,D} {12,S} +4 C u0 p0 c0 {6,D} {7,S} {11,S} +5 *2 C u1 p0 c0 {2,S} {9,S} {16,S} +6 C u0 p0 c0 {4,D} {8,S} {15,S} +7 *4 C u0 p0 c0 {3,D} {4,S} {10,S} +8 C u0 p0 c0 {6,S} {10,S} {17,S} {18,S} +9 *3 C u0 p0 c0 {5,S} {10,S} {19,S} {20,S} +10 *1 C u0 p0 c0 {7,S} {8,S} {9,S} {21,S} +11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} 15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} - -C9H11-3 -multiplicity 2 -1 *1 C u1 p0 c0 {8,S} {10,S} {11,S} -2 C u0 p0 c0 {3,B} {5,B} {13,S} -3 C u0 p0 c0 {2,B} {4,B} {14,S} -4 C u0 p0 c0 {3,B} {6,B} {15,S} -5 *3 C u0 p0 c0 {2,B} {7,B} {12,S} -6 C u0 p0 c0 {4,B} {7,B} {16,S} -7 *2 C u0 p0 c0 {5,B} {6,B} {9,S} -8 *4 C u0 p0 c0 {1,S} {9,S} {17,S} {18,S} -9 *5 C u0 p0 c0 {7,S} {8,S} {19,S} {20,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {8,S} 18 H u0 p0 c0 {8,S} 19 H u0 p0 c0 {9,S} 20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} -C9H11-4 +C10H11-35 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,D} {11,S} -2 C u0 p0 c0 {1,S} {4,D} {10,S} -3 C u0 p0 c0 {1,D} {5,S} {12,S} -4 C u0 p0 c0 {2,D} {9,S} {13,S} -5 *2 C u1 p0 c0 {3,S} {6,S} {9,S} -6 *5 C u0 p0 c0 {5,S} {7,S} {14,S} {15,S} -7 *4 C u0 p0 c0 {6,S} {8,S} {16,S} {17,S} -8 *1 C u0 p0 c0 {7,S} {9,S} {18,S} {19,S} -9 *3 C u0 p0 c0 {4,S} {5,S} {8,S} {20,S} -10 H u0 p0 c0 {2,S} +1 *3 C u0 p0 c0 {2,D} {11,S} {12,S} +2 *2 C u0 p0 c0 {1,D} {4,S} {17,S} +3 *7 C u0 p0 c0 {4,D} {5,S} {15,S} +4 *5 C u0 p0 c0 {2,S} {3,D} {16,S} +5 *6 C u0 p0 c0 {3,S} {9,D} {14,S} +6 C u0 p0 c0 {7,D} {9,S} {13,S} +7 C u0 p0 c0 {6,D} {10,S} {19,S} +8 *1 C u1 p0 c0 {9,S} {10,S} {18,S} +9 *4 C u0 p0 c0 {5,D} {6,S} {8,S} +10 C u0 p0 c0 {7,S} {8,S} {20,S} {21,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {2,S} 18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} -C9H11-5 +C10H11-34 multiplicity 2 -1 *6 C u0 p0 c0 {2,D} {3,S} {11,S} -2 *5 C u0 p0 c0 {1,D} {4,S} {10,S} -3 *4 C u0 p0 c0 {1,S} {5,D} {12,S} -4 *2 C u1 p0 c0 {2,S} {9,S} {13,S} -5 *1 C u0 p0 c0 {3,D} {6,S} {9,S} -6 C u0 p0 c0 {5,S} {7,S} {14,S} {15,S} -7 C u0 p0 c0 {6,S} {8,S} {16,S} {17,S} -8 C u0 p0 c0 {7,S} {9,S} {18,S} {19,S} -9 *3 C u0 p0 c0 {4,S} {5,S} {8,S} {20,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {6,S} +1 C u0 p0 c0 {2,S} {3,D} {13,S} +2 C u0 p0 c0 {1,S} {5,D} {14,S} +3 C u0 p0 c0 {1,D} {7,S} {11,S} +4 *5 C u0 p0 c0 {6,D} {7,S} {12,S} +5 C u0 p0 c0 {2,D} {9,S} {16,S} +6 *4 C u0 p0 c0 {4,D} {10,S} {15,S} +7 *2 C u1 p0 c0 {3,S} {4,S} {9,S} +8 C u0 p0 c0 {10,S} {17,S} {18,S} {19,S} +9 *3 C u0 p0 c0 {5,S} {7,S} {10,S} {20,S} +10 *1 C u0 p0 c0 {6,S} {8,S} {9,S} {21,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} 15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} 18 H u0 p0 c0 {8,S} 19 H u0 p0 c0 {8,S} 20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} -C9H11-6 +C10H11-33 multiplicity 2 -1 *1 C u1 p0 c0 {2,D} {7,S} -2 *4 C u0 p0 c0 {1,D} {3,S} {10,S} -3 *6 C u0 p0 c0 {2,S} {4,D} {12,S} -4 *5 C u0 p0 c0 {3,D} {5,S} {11,S} -5 *2 C u0 p0 c0 {4,S} {6,D} {13,S} -6 *3 C u0 p0 c0 {5,D} {8,S} {14,S} -7 C u0 p0 c0 {1,S} {9,S} {15,S} {16,S} -8 C u0 p0 c0 {6,S} {9,S} {17,S} {18,S} -9 C u0 p0 c0 {7,S} {8,S} {19,S} {20,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} +1 C u0 p0 c0 {3,B} {5,B} {15,S} +2 C u0 p0 c0 {3,B} {7,B} {16,S} +3 C u0 p0 c0 {1,B} {2,B} {17,S} +4 *4 C u0 p0 c0 {6,D} {8,S} {14,S} +5 *3 C u0 p0 c0 {1,B} {9,B} {11,S} +6 *5 C u0 p0 c0 {4,D} {9,S} {13,S} +7 C u0 p0 c0 {2,B} {9,B} {12,S} +8 *1 C u1 p0 c0 {4,S} {10,S} {18,S} +9 *2 C u0 p0 c0 {5,B} {6,S} {7,B} +10 C u0 p0 c0 {8,S} {19,S} {20,S} {21,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} + +C10H11-32 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,D} {11,S} +2 *2 C u0 p0 c0 {1,S} {5,D} {12,S} +3 *6 C u0 p0 c0 {1,D} {9,S} {15,S} +4 C u0 p0 c0 {6,D} {8,S} {14,S} +5 *3 C u0 p0 c0 {2,D} {10,S} {16,S} +6 C u0 p0 c0 {4,D} {10,S} {13,S} +7 *1 C u1 p0 c0 {8,S} {9,S} {10,S} +8 C u0 p0 c0 {4,S} {7,S} {17,S} {18,S} +9 *4 C u0 p0 c0 {3,S} {7,S} {19,S} {20,S} +10 C u0 p0 c0 {5,S} {6,S} {7,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {8,S} 18 H u0 p0 c0 {8,S} 19 H u0 p0 c0 {9,S} 20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} -C7H9-7 +C10H11-31 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {5,D} -2 *4 C u0 p0 c0 {1,S} {4,S} {6,D} -3 *2 C u0 p0 c0 {1,S} {7,D} {8,S} -4 *1 C u1 p0 c0 {2,S} {13,S} {14,S} -5 C u0 p0 c0 {1,D} {9,S} {10,S} -6 C u0 p0 c0 {2,D} {11,S} {12,S} -7 *3 C u0 p0 c0 {3,D} {15,S} {16,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} +1 *5 C u0 p0 c0 {2,D} {4,S} {11,S} +2 *6 C u0 p0 c0 {1,D} {7,S} {14,S} +3 C u0 p0 c0 {5,D} {6,S} {13,S} +4 *2 C u1 p0 c0 {1,S} {9,S} {15,S} +5 C u0 p0 c0 {3,D} {8,S} {12,S} +6 C u0 p0 c0 {3,S} {10,S} {16,S} {17,S} +7 *4 C u0 p0 c0 {2,S} {10,S} {18,S} {19,S} +8 C u0 p0 c0 {5,S} {9,S} {10,S} {20,S} +9 *3 C u0 p0 c0 {4,S} {8,S} {10,S} {21,S} +10 *1 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} -C7H9-8 +C10H11-30 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 *3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} -3 *4 C u0 p0 c0 {1,S} {4,S} {6,D} -4 *5 C u0 p0 c0 {3,S} {5,S} {7,D} -5 *2 C u1 p0 c0 {2,S} {4,S} {12,S} -6 C u0 p0 c0 {3,D} {15,S} {16,S} -7 C u0 p0 c0 {4,D} {13,S} {14,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {6,S} +1 *5 C u0 p0 c0 {2,D} {4,S} {11,S} +2 *7 C u0 p0 c0 {1,D} {7,S} {13,S} +3 C u0 p0 c0 {5,D} {6,S} {12,S} +4 *2 C u1 p0 c0 {1,S} {9,S} {15,S} +5 C u0 p0 c0 {3,D} {8,S} {14,S} +6 C u0 p0 c0 {3,S} {10,S} {16,S} {17,S} +7 *6 C u0 p0 c0 {2,S} {10,S} {18,S} {19,S} +8 *1 C u0 p0 c0 {5,S} {9,S} {10,S} {20,S} +9 *3 C u0 p0 c0 {4,S} {8,S} {10,S} {21,S} +10 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} -C7H9-9 +C_CCCJ(C)C multiplicity 2 -1 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} -2 *5 C u0 p0 c0 {3,S} {4,S} {5,D} -3 *2 C u0 p0 c0 {2,S} {6,D} {11,S} -4 *4 C u0 p0 c0 {2,S} {7,D} {12,S} -5 C u0 p0 c0 {2,D} {13,S} {14,S} -6 *3 C u0 p0 c0 {3,D} {15,S} {16,S} -7 *1 C u1 p0 c0 {1,S} {4,D} +1 *3 C u0 p0 c0 {2,D} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {9,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +4 *1 C u1 p0 c0 {3,S} {5,S} {6,S} +5 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} -C7H9-10 +C_CCCCJ multiplicity 2 -1 *3 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} -2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -3 *1 C u0 p0 c0 {1,S} {2,S} {6,D} -4 *5 C u0 p0 c0 {5,S} {6,S} {7,D} -5 *2 C u1 p0 c0 {1,S} {4,S} {13,S} -6 *4 C u0 p0 c0 {3,D} {4,S} {14,S} -7 C u0 p0 c0 {4,D} {15,S} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} +1 *3 C u0 p0 c0 {2,D} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {8,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +4 *4 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} +5 *1 C u1 p0 c0 {4,S} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} - -C10H7-3 -multiplicity 2 -1 *3 C u0 p0 c0 {3,T} {11,S} -2 *1 C u1 p0 c0 {4,D} {12,S} -3 *2 C u0 p0 c0 {1,T} {9,S} -4 *4 C u0 p0 c0 {2,D} {10,S} {13,S} -5 C u0 p0 c0 {6,B} {7,B} {15,S} -6 C u0 p0 c0 {5,B} {8,B} {16,S} -7 C u0 p0 c0 {5,B} {9,B} {14,S} -8 C u0 p0 c0 {6,B} {10,B} {17,S} -9 *5 C u0 p0 c0 {3,S} {7,B} {10,B} -10 *6 C u0 p0 c0 {4,S} {8,B} {9,B} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {8,S} - -C10H7-4 -multiplicity 2 -1 *2 C u1 p0 c0 {2,D} {9,S} -2 *3 C u0 p0 c0 {1,D} {3,S} {11,S} -3 *1 C u0 p0 c0 {2,S} {8,D} {17,S} -4 C u0 p0 c0 {5,B} {6,B} {13,S} -5 C u0 p0 c0 {4,B} {7,B} {14,S} -6 C u0 p0 c0 {4,B} {9,B} {12,S} -7 C u0 p0 c0 {5,B} {10,B} {15,S} -8 *4 C u0 p0 c0 {3,D} {10,S} {16,S} -9 *5 C u0 p0 c0 {1,S} {6,B} {10,B} -10 *6 C u0 p0 c0 {7,B} {8,S} {9,B} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {3,S} -C6H7-7 +C5H7-2 multiplicity 2 -1 *1 C u1 p0 c0 {6,S} {7,S} {8,S} -2 *5 C u0 p0 c0 {3,S} {4,D} {9,S} -3 *2 C u0 p0 c0 {2,S} {5,D} {10,S} -4 *6 C u0 p0 c0 {2,D} {6,S} {11,S} -5 *3 C u0 p0 c0 {3,D} {6,S} {12,S} -6 *4 C u0 p0 c0 {1,S} {4,S} {5,S} {13,S} +1 *5 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {10,S} +4 *4 C u0 p0 c0 {1,S} {5,D} {11,S} +5 *1 C u0 p0 c0 {2,S} {4,D} {12,S} +6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -C6H7-8 +C9H11 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,D} {7,S} -2 *2 C u1 p0 c0 {1,S} {6,S} {9,S} -3 *6 C u0 p0 c0 {1,D} {5,S} {8,S} -4 *1 C u0 p0 c0 {5,S} {6,S} {10,S} {11,S} -5 *4 C u0 p0 c0 {3,S} {4,S} {6,S} {12,S} -6 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {13,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} +1 *1 C u1 p0 c0 {9,S} {10,S} {11,S} +2 C u0 p0 c0 {3,B} {5,B} {13,S} +3 C u0 p0 c0 {2,B} {4,B} {14,S} +4 C u0 p0 c0 {3,B} {6,B} {15,S} +5 *3 C u0 p0 c0 {2,B} {7,B} {12,S} +6 C u0 p0 c0 {4,B} {7,B} {16,S} +7 *2 C u0 p0 c0 {5,B} {6,B} {9,S} +8 C u0 p0 c0 {9,S} {17,S} {18,S} {19,S} +9 *4 C u0 p0 c0 {1,S} {7,S} {8,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} -C6H7-9 +C_CCC(C)CCJ multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,D} {7,S} -2 *2 C u1 p0 c0 {1,S} {6,S} {9,S} -3 *4 C u0 p0 c0 {1,D} {5,S} {8,S} -4 C u0 p0 c0 {5,S} {6,S} {10,S} {11,S} -5 *1 C u0 p0 c0 {3,S} {4,S} {6,S} {13,S} -6 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {12,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {5,S} +1 *3 C u0 p0 c0 {2,D} {8,S} {9,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {10,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {6,S} {13,S} +5 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +6 *4 C u0 p0 c0 {4,S} {7,S} {17,S} {18,S} +7 *1 C u1 p0 c0 {6,S} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} -C6H7-10 +C10H9-4 multiplicity 2 -1 *5 C u0 p0 c0 {2,D} {3,S} {9,S} -2 *4 C u0 p0 c0 {1,D} {4,S} {7,S} -3 *2 C u0 p0 c0 {1,S} {5,D} {8,S} -4 *1 C u1 p0 c0 {2,S} {6,S} {11,S} -5 *3 C u0 p0 c0 {3,D} {6,S} {10,S} -6 C u0 p0 c0 {4,S} {5,S} {12,S} {13,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {5,S} +1 C u0 p0 c0 {2,B} {4,B} {14,S} +2 C u0 p0 c0 {1,B} {3,B} {12,S} +3 C u0 p0 c0 {2,B} {6,B} {13,S} +4 C u0 p0 c0 {1,B} {7,B} {11,S} +5 *2 C u1 p0 c0 {6,S} {9,S} {15,S} +6 *5 C u0 p0 c0 {3,B} {5,S} {7,B} +7 *6 C u0 p0 c0 {4,B} {6,B} {10,S} +8 *1 C u0 p0 c0 {9,S} {10,S} {16,S} {17,S} +9 *3 C u0 p0 c0 {5,S} {8,S} {10,S} {19,S} +10 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {18,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {9,S} -C10H9-31 +C10H9-7 multiplicity 2 -1 C u0 p0 c0 {2,S} {5,D} {15,S} -2 C u0 p0 c0 {1,S} {6,D} {16,S} -3 *5 C u0 p0 c0 {4,S} {7,D} {13,S} -4 *2 C u0 p0 c0 {3,S} {8,D} {14,S} -5 C u0 p0 c0 {1,D} {9,S} {11,S} -6 C u0 p0 c0 {2,D} {9,S} {12,S} -7 *6 C u0 p0 c0 {3,D} {10,S} {17,S} -8 *3 C u0 p0 c0 {4,D} {10,S} {18,S} -9 *1 C u1 p0 c0 {5,S} {6,S} {10,S} -10 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {19,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {9,D} {11,S} {12,S} +2 C u0 p0 c0 {3,B} {5,B} {16,S} +3 C u0 p0 c0 {2,B} {4,B} {14,S} +4 C u0 p0 c0 {3,B} {7,B} {15,S} +5 C u0 p0 c0 {2,B} {8,B} {13,S} +6 *2 C u1 p0 c0 {7,S} {10,S} {17,S} +7 *5 C u0 p0 c0 {4,B} {6,S} {8,B} +8 *4 C u0 p0 c0 {5,B} {7,B} {9,S} +9 *1 C u0 p0 c0 {1,D} {8,S} {10,S} +10 *3 C u0 p0 c0 {6,S} {9,S} {18,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {10,S} 19 H u0 p0 c0 {10,S} -C10H9-32 +C10H9-6 multiplicity 2 -1 C u0 p0 c0 {2,S} {6,D} {12,S} -2 C u0 p0 c0 {1,S} {7,D} {13,S} -3 *5 C u0 p0 c0 {4,S} {5,D} {11,S} -4 *2 C u1 p0 c0 {3,S} {9,S} {17,S} -5 *6 C u0 p0 c0 {3,D} {8,S} {14,S} -6 C u0 p0 c0 {1,D} {10,S} {15,S} -7 C u0 p0 c0 {2,D} {10,S} {16,S} -8 *4 C u0 p0 c0 {5,S} {9,S} {10,S} {18,S} -9 *3 C u0 p0 c0 {4,S} {8,S} {10,S} {19,S} -10 *1 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} - -C10H9-33 -multiplicity 2 -1 C u0 p0 c0 {2,S} {6,D} {12,S} -2 C u0 p0 c0 {1,S} {7,D} {13,S} -3 *5 C u0 p0 c0 {4,S} {5,D} {11,S} -4 *2 C u1 p0 c0 {3,S} {9,S} {17,S} -5 *4 C u0 p0 c0 {3,D} {8,S} {16,S} -6 C u0 p0 c0 {1,D} {10,S} {14,S} -7 C u0 p0 c0 {2,D} {10,S} {15,S} -8 *1 C u0 p0 c0 {5,S} {9,S} {10,S} {18,S} -9 *3 C u0 p0 c0 {4,S} {8,S} {10,S} {19,S} -10 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +1 C u0 p0 c0 {2,B} {3,B} {12,S} +2 C u0 p0 c0 {1,B} {4,B} {13,S} +3 C u0 p0 c0 {1,B} {6,B} {11,S} +4 C u0 p0 c0 {2,B} {7,B} {14,S} +5 *2 C u1 p0 c0 {6,S} {9,S} {15,S} +6 *5 C u0 p0 c0 {3,B} {5,S} {7,B} +7 *4 C u0 p0 c0 {4,B} {6,B} {10,S} +8 C u0 p0 c0 {9,S} {10,S} {16,S} {17,S} +9 *3 C u0 p0 c0 {5,S} {8,S} {10,S} {18,S} +10 *1 C u0 p0 c0 {7,S} {8,S} {9,S} {19,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {1,S} 13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} - -C10H9-34 -multiplicity 2 -1 *5 C u0 p0 c0 {2,D} {3,S} {13,S} -2 *4 C u0 p0 c0 {1,D} {6,S} {11,S} -3 *2 C u0 p0 c0 {1,S} {7,D} {12,S} -4 C u0 p0 c0 {5,S} {8,D} {14,S} -5 C u0 p0 c0 {4,S} {9,D} {15,S} -6 *1 C u1 p0 c0 {2,S} {10,S} {16,S} -7 *3 C u0 p0 c0 {3,D} {10,S} {17,S} -8 C u0 p0 c0 {4,D} {10,S} {18,S} -9 C u0 p0 c0 {5,D} {10,S} {19,S} -10 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {1,S} 14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} - -C10H9-35 -multiplicity 2 -1 C u0 p0 c0 {4,D} {5,S} {15,S} -2 *5 C u0 p0 c0 {3,S} {7,D} {11,S} -3 *2 C u0 p0 c0 {2,S} {8,D} {12,S} -4 C u0 p0 c0 {1,D} {6,S} {13,S} -5 C u0 p0 c0 {1,S} {9,D} {14,S} -6 *1 C u1 p0 c0 {4,S} {10,S} {18,S} -7 *6 C u0 p0 c0 {2,D} {10,S} {16,S} -8 *3 C u0 p0 c0 {3,D} {10,S} {17,S} -9 C u0 p0 c0 {5,D} {10,S} {19,S} -10 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {1,S} -16 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} 17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} -C10H9-36 +C10H11 multiplicity 2 -1 C u0 p0 c0 {2,S} {7,D} {12,S} -2 C u0 p0 c0 {1,S} {5,D} {13,S} -3 *5 C u0 p0 c0 {4,S} {6,D} {11,S} -4 *2 C u1 p0 c0 {3,S} {9,S} {16,S} -5 C u0 p0 c0 {2,D} {8,S} {17,S} -6 *6 C u0 p0 c0 {3,D} {10,S} {14,S} -7 C u0 p0 c0 {1,D} {10,S} {15,S} -8 *1 C u0 p0 c0 {5,S} {9,S} {10,S} {19,S} -9 *3 C u0 p0 c0 {4,S} {8,S} {10,S} {18,S} -10 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} -11 H u0 p0 c0 {3,S} +1 *1 C u1 p0 c0 {2,S} {11,S} {12,S} +2 *4 C u0 p0 c0 {1,S} {8,D} {13,S} +3 C u0 p0 c0 {4,B} {6,B} {15,S} +4 C u0 p0 c0 {3,B} {5,B} {16,S} +5 C u0 p0 c0 {4,B} {7,B} {17,S} +6 *3 C u0 p0 c0 {3,B} {9,B} {14,S} +7 C u0 p0 c0 {5,B} {9,B} {18,S} +8 *6 C u0 p0 c0 {2,D} {10,S} {19,S} +9 *2 C u0 p0 c0 {6,B} {7,B} {10,S} +10 *5 C u0 p0 c0 {8,S} {9,S} {20,S} {21,S} +11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {1,S} 13 H u0 p0 c0 {2,S} 14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {3,S} 16 H u0 p0 c0 {4,S} 17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {7,S} 19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} -C10H9-37 -multiplicity 2 -1 C u0 p0 c0 {2,S} {4,D} {13,S} -2 C u0 p0 c0 {1,S} {7,D} {12,S} -3 *5 C u0 p0 c0 {5,D} {6,S} {11,S} -4 C u0 p0 c0 {1,D} {8,S} {14,S} -5 *4 C u0 p0 c0 {3,D} {9,S} {16,S} -6 *2 C u1 p0 c0 {3,S} {10,S} {15,S} -7 C u0 p0 c0 {2,D} {10,S} {17,S} -8 C u0 p0 c0 {4,S} {9,S} {10,S} {18,S} -9 *1 C u0 p0 c0 {5,S} {8,S} {10,S} {19,S} -10 *3 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} - -C10H9-38 +C10H9-3 multiplicity 2 -1 C u0 p0 c0 {3,S} {6,D} {12,S} -2 *5 C u0 p0 c0 {4,D} {5,S} {11,S} -3 C u0 p0 c0 {1,S} {8,D} {13,S} -4 *4 C u0 p0 c0 {2,D} {7,S} {15,S} -5 *2 C u0 p0 c0 {2,S} {9,D} {14,S} -6 C u0 p0 c0 {1,D} {9,S} {16,S} -7 *1 C u1 p0 c0 {4,S} {10,S} {18,S} -8 C u0 p0 c0 {3,D} {10,S} {17,S} -9 *3 C u0 p0 c0 {5,D} {6,S} {10,S} -10 C u0 p0 c0 {7,S} {8,S} {9,S} {19,S} -11 H u0 p0 c0 {2,S} +1 *1 C u1 p0 c0 {10,S} {11,S} {12,S} +2 C u0 p0 c0 {3,B} {5,B} {17,S} +3 C u0 p0 c0 {2,B} {4,B} {14,S} +4 C u0 p0 c0 {3,B} {8,B} {15,S} +5 C u0 p0 c0 {2,B} {9,B} {13,S} +6 *2 C u0 p0 c0 {7,D} {8,S} {16,S} +7 *3 C u0 p0 c0 {6,D} {10,S} {18,S} +8 *5 C u0 p0 c0 {4,B} {6,S} {9,B} +9 *6 C u0 p0 c0 {5,B} {8,B} {10,S} +10 *4 C u0 p0 c0 {1,S} {7,S} {9,S} {19,S} +11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {2,S} 18 H u0 p0 c0 {7,S} 19 H u0 p0 c0 {10,S} -C10H9-39 +C10H9-2 multiplicity 2 -1 *1 C u1 p0 c0 {2,D} {11,S} -2 *4 C u0 p0 c0 {1,D} {3,S} {12,S} -3 *6 C u0 p0 c0 {2,S} {9,D} {19,S} -4 C u0 p0 c0 {5,D} {7,S} {16,S} -5 C u0 p0 c0 {4,D} {6,S} {18,S} -6 C u0 p0 c0 {5,S} {8,D} {17,S} -7 *3 C u0 p0 c0 {4,S} {10,D} {13,S} -8 C u0 p0 c0 {6,D} {10,S} {14,S} -9 *5 C u0 p0 c0 {3,D} {10,S} {15,S} -10 *2 C u0 p0 c0 {7,D} {8,S} {9,S} -11 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,B} {3,B} {14,S} +2 C u0 p0 c0 {1,B} {4,B} {12,S} +3 C u0 p0 c0 {1,B} {9,B} {13,S} +4 C u0 p0 c0 {2,B} {8,B} {11,S} +5 *4 C u0 p0 c0 {6,D} {8,S} {15,S} +6 *1 C u0 p0 c0 {5,D} {10,S} {17,S} +7 *2 C u1 p0 c0 {9,S} {10,S} {16,S} +8 *6 C u0 p0 c0 {4,B} {5,S} {9,B} +9 *5 C u0 p0 c0 {3,B} {7,S} {8,B} +10 *3 C u0 p0 c0 {6,S} {7,S} {18,S} {19,S} +11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {8,S} -15 H u0 p0 c0 {9,S} -16 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} 17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} -C10H11-3 +C10H9-9 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {5,D} {12,S} -2 *2 C u0 p0 c0 {1,S} {6,D} {13,S} -3 C u0 p0 c0 {4,D} {7,S} {11,S} -4 C u0 p0 c0 {3,D} {8,S} {17,S} -5 *7 C u0 p0 c0 {1,D} {9,S} {15,S} -6 *3 C u0 p0 c0 {2,D} {9,S} {16,S} -7 *1 C u1 p0 c0 {3,S} {10,S} {14,S} -8 C u0 p0 c0 {4,S} {10,S} {18,S} {19,S} -9 *6 C u0 p0 c0 {5,S} {6,S} {10,S} {20,S} -10 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {21,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} +1 *2 C u0 p0 c0 {2,D} {9,D} +2 *3 C u0 p0 c0 {1,D} {11,S} {12,S} +3 *1 C u1 p0 c0 {4,S} {13,S} {14,S} +4 *4 C u0 p0 c0 {3,S} {10,D} {15,S} +5 C u0 p0 c0 {6,S} {8,D} {17,S} +6 C u0 p0 c0 {5,S} {7,D} {18,S} +7 C u0 p0 c0 {6,D} {9,S} {19,S} +8 C u0 p0 c0 {5,D} {10,S} {16,S} +9 *5 C u0 p0 c0 {1,D} {7,S} {10,S} +10 *6 C u0 p0 c0 {4,D} {8,S} {9,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} -C10H11-4 +C10H9-8 multiplicity 2 -1 *5 C u0 p0 c0 {3,S} {4,D} {11,S} -2 C u0 p0 c0 {5,D} {6,S} {13,S} -3 *2 C u1 p0 c0 {1,S} {7,S} {15,S} -4 *7 C u0 p0 c0 {1,D} {8,S} {12,S} -5 C u0 p0 c0 {2,D} {9,S} {14,S} -6 C u0 p0 c0 {2,S} {10,S} {16,S} {17,S} -7 *3 C u0 p0 c0 {3,S} {8,S} {9,S} {20,S} -8 *6 C u0 p0 c0 {4,S} {7,S} {10,S} {18,S} -9 *1 C u0 p0 c0 {5,S} {7,S} {10,S} {19,S} -10 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {21,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {10,S} +1 *1 C u1 p0 c0 {2,D} {9,S} +2 C u0 p0 c0 {1,D} {11,S} {12,S} +3 *3 C u0 p0 c0 {6,D} {13,S} {14,S} +4 C u0 p0 c0 {5,B} {7,B} {18,S} +5 C u0 p0 c0 {4,B} {8,B} {16,S} +6 *2 C u0 p0 c0 {3,D} {10,S} {19,S} +7 C u0 p0 c0 {4,B} {9,B} {15,S} +8 C u0 p0 c0 {5,B} {10,B} {17,S} +9 *4 C u0 p0 c0 {1,S} {7,B} {10,B} +10 *5 C u0 p0 c0 {6,S} {8,B} {9,B} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} -C10H11-5 +2,2-dimethylcyclopentyl multiplicity 2 -1 *5 C u0 p0 c0 {3,S} {4,D} {11,S} -2 C u0 p0 c0 {5,D} {6,S} {13,S} -3 *2 C u1 p0 c0 {1,S} {9,S} {14,S} -4 *4 C u0 p0 c0 {1,D} {7,S} {15,S} -5 C u0 p0 c0 {2,D} {8,S} {12,S} -6 C u0 p0 c0 {2,S} {10,S} {16,S} {17,S} -7 *1 C u0 p0 c0 {4,S} {8,S} {9,S} {19,S} -8 C u0 p0 c0 {5,S} {7,S} {10,S} {18,S} -9 *3 C u0 p0 c0 {3,S} {7,S} {10,S} {20,S} -10 C u0 p0 c0 {6,S} {8,S} {9,S} {21,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {6,S} +1 *3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {10,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +6 *4 C u0 p0 c0 {3,S} {7,S} {17,S} {18,S} +7 *1 C u0 p0 c0 {1,S} {6,S} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {6,S} 19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {7,S} -C10H11-6 +C_CCCCCCJ(C)C multiplicity 2 -1 *5 C u0 p0 c0 {2,D} {3,S} {13,S} -2 *4 C u0 p0 c0 {1,D} {5,S} {12,S} -3 *2 C u0 p0 c0 {1,S} {6,D} {11,S} -4 C u0 p0 c0 {7,D} {8,S} {17,S} -5 *1 C u1 p0 c0 {2,S} {9,S} {14,S} -6 *3 C u0 p0 c0 {3,D} {10,S} {15,S} -7 C u0 p0 c0 {4,D} {9,S} {16,S} -8 C u0 p0 c0 {4,S} {10,S} {18,S} {19,S} -9 C u0 p0 c0 {5,S} {7,S} {10,S} {20,S} -10 C u0 p0 c0 {6,S} {8,S} {9,S} {21,S} -11 H u0 p0 c0 {3,S} +1 *3 C u0 p0 c0 {2,D} {10,S} {11,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {12,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +4 *7 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} +5 *6 C u0 p0 c0 {4,S} {6,S} {17,S} {18,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {19,S} {20,S} +7 *1 C u1 p0 c0 {6,S} {8,S} {9,S} +8 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +9 C u0 p0 c0 {7,S} {24,S} {25,S} {26,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} -C10H11-7 +2,2-dimethylcyclohexyl multiplicity 2 -1 *7 C u0 p0 c0 {2,S} {3,D} {13,S} -2 *6 C u0 p0 c0 {1,S} {7,D} {11,S} -3 *5 C u0 p0 c0 {1,D} {5,S} {12,S} -4 C u0 p0 c0 {6,D} {8,S} {14,S} -5 *2 C u1 p0 c0 {3,S} {9,S} {17,S} -6 C u0 p0 c0 {4,D} {9,S} {15,S} -7 *4 C u0 p0 c0 {2,D} {10,S} {16,S} -8 C u0 p0 c0 {4,S} {10,S} {18,S} {19,S} -9 *3 C u0 p0 c0 {5,S} {6,S} {10,S} {20,S} -10 *1 C u0 p0 c0 {7,S} {8,S} {9,S} {21,S} +1 *3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {11,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 *6 C u0 p0 c0 {3,S} {7,S} {18,S} {19,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {20,S} {21,S} +8 *1 C u0 p0 c0 {1,S} {7,S} {22,S} {23,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} - -C10H11-8 -multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {6,S} {11,S} -2 *2 C u0 p0 c0 {1,D} {4,S} {14,S} -3 *6 C u0 p0 c0 {5,S} {7,D} {15,S} -4 *5 C u0 p0 c0 {2,S} {5,D} {16,S} -5 *7 C u0 p0 c0 {3,S} {4,D} {17,S} -6 C u0 p0 c0 {1,S} {9,D} {12,S} -7 *4 C u0 p0 c0 {3,D} {8,S} {13,S} -8 *1 C u1 p0 c0 {7,S} {10,S} {18,S} -9 C u0 p0 c0 {6,D} {10,S} {19,S} -10 C u0 p0 c0 {8,S} {9,S} {20,S} {21,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} -C10H11-9 +CC(C)_CCCCCJ multiplicity 2 -1 C u0 p0 c0 {4,S} {6,D} {13,S} -2 *2 C u0 p0 c0 {5,D} {7,S} {14,S} -3 C u0 p0 c0 {4,D} {5,S} {17,S} -4 C u0 p0 c0 {1,S} {3,D} {15,S} -5 *3 C u0 p0 c0 {2,D} {3,S} {16,S} -6 C u0 p0 c0 {1,D} {8,S} {11,S} -7 *5 C u0 p0 c0 {2,S} {9,D} {12,S} -8 *1 C u1 p0 c0 {6,S} {10,S} {18,S} -9 *6 C u0 p0 c0 {7,D} {10,S} {19,S} -10 *4 C u0 p0 c0 {8,S} {9,S} {20,S} {21,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {7,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {2,S} +1 *3 C u0 p0 c0 {2,S} {3,S} {4,D} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 *2 C u0 p0 c0 {1,D} {5,S} {15,S} +5 *5 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} +6 *6 C u0 p0 c0 {5,S} {7,S} {18,S} {19,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {20,S} {21,S} +8 *1 C u1 p0 c0 {7,S} {22,S} {23,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} -C10H11-10 +1-methylcyclohexyl multiplicity 2 -1 C u0 p0 c0 {2,S} {7,D} {12,S} -2 C u0 p0 c0 {1,S} {6,D} {13,S} -3 *5 C u0 p0 c0 {4,D} {5,S} {11,S} -4 *6 C u0 p0 c0 {3,D} {8,S} {14,S} -5 *2 C u1 p0 c0 {3,S} {9,S} {16,S} -6 C u0 p0 c0 {2,D} {9,S} {17,S} -7 C u0 p0 c0 {1,D} {10,S} {15,S} -8 *4 C u0 p0 c0 {4,S} {10,S} {18,S} {19,S} -9 *3 C u0 p0 c0 {5,S} {6,S} {10,S} {20,S} -10 *1 C u0 p0 c0 {7,S} {8,S} {9,S} {21,S} +1 *3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +5 *6 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {17,S} {18,S} +7 *1 C u0 p0 c0 {1,S} {6,S} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} -C10H11-11 +C7H7-12 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {4,D} {11,S} -2 *2 C u0 p0 c0 {1,S} {5,D} {12,S} -3 C u0 p0 c0 {6,D} {8,S} {16,S} -4 *7 C u0 p0 c0 {1,D} {9,S} {14,S} -5 *3 C u0 p0 c0 {2,D} {9,S} {15,S} -6 C u0 p0 c0 {3,D} {10,S} {13,S} -7 *1 C u1 p0 c0 {8,S} {10,S} {17,S} -8 C u0 p0 c0 {3,S} {7,S} {18,S} {19,S} -9 *6 C u0 p0 c0 {4,S} {5,S} {10,S} {21,S} -10 *4 C u0 p0 c0 {6,S} {7,S} {9,S} {20,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {9,S} - -C10H11-12 -multiplicity 2 -1 *5 C u0 p0 c0 {3,S} {4,D} {11,S} -2 C u0 p0 c0 {5,D} {6,S} {14,S} -3 *2 C u1 p0 c0 {1,S} {9,S} {15,S} -4 *7 C u0 p0 c0 {1,D} {7,S} {13,S} -5 C u0 p0 c0 {2,D} {8,S} {12,S} -6 C u0 p0 c0 {2,S} {10,S} {16,S} {17,S} -7 *6 C u0 p0 c0 {4,S} {8,S} {9,S} {19,S} -8 *4 C u0 p0 c0 {5,S} {7,S} {10,S} {18,S} -9 *3 C u0 p0 c0 {3,S} {7,S} {10,S} {20,S} -10 *1 C u0 p0 c0 {6,S} {8,S} {9,S} {21,S} -11 H u0 p0 c0 {1,S} +1 *1 C u1 p0 c0 {7,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {5,D} {11,S} +3 C u0 p0 c0 {2,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {6,S} {13,S} +5 C u0 p0 c0 {2,D} {7,S} {12,S} +6 *3 C u0 p0 c0 {4,S} {7,D} {14,S} +7 *2 C u0 p0 c0 {1,S} {5,S} {6,D} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} - -C10H11-13 -multiplicity 2 -1 C u0 p0 c0 {2,S} {6,D} {13,S} -2 C u0 p0 c0 {1,S} {7,D} {12,S} -3 *5 C u0 p0 c0 {4,S} {5,D} {11,S} -4 *2 C u1 p0 c0 {3,S} {8,S} {17,S} -5 *6 C u0 p0 c0 {3,D} {9,S} {14,S} -6 C u0 p0 c0 {1,D} {9,S} {15,S} -7 C u0 p0 c0 {2,D} {10,S} {16,S} -8 *3 C u0 p0 c0 {4,S} {10,S} {18,S} {19,S} -9 *4 C u0 p0 c0 {5,S} {6,S} {10,S} {20,S} -10 *1 C u0 p0 c0 {7,S} {8,S} {9,S} {21,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} - -C10H11-14 -multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {11,S} {12,S} -2 *2 C u0 p0 c0 {1,D} {5,S} {17,S} -3 C u0 p0 c0 {4,S} {6,D} {14,S} -4 C u0 p0 c0 {3,S} {9,D} {15,S} -5 *5 C u0 p0 c0 {2,S} {8,D} {13,S} -6 C u0 p0 c0 {3,D} {7,S} {16,S} -7 *1 C u1 p0 c0 {6,S} {10,S} {20,S} -8 *6 C u0 p0 c0 {5,D} {10,S} {18,S} -9 C u0 p0 c0 {4,D} {10,S} {19,S} -10 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {21,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {10,S} - -C10H11-15 -multiplicity 2 -1 C u0 p0 c0 {2,S} {5,D} {12,S} -2 C u0 p0 c0 {1,S} {6,D} {13,S} -3 *5 C u0 p0 c0 {4,D} {7,S} {11,S} -4 *4 C u0 p0 c0 {3,D} {8,S} {17,S} -5 C u0 p0 c0 {1,D} {9,S} {14,S} -6 C u0 p0 c0 {2,D} {9,S} {15,S} -7 *2 C u1 p0 c0 {3,S} {10,S} {16,S} -8 *1 C u0 p0 c0 {4,S} {10,S} {18,S} {19,S} -9 C u0 p0 c0 {5,S} {6,S} {10,S} {20,S} -10 *3 C u0 p0 c0 {7,S} {8,S} {9,S} {21,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} - -C10H11-16 -multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {11,S} {12,S} -2 *4 C u0 p0 c0 {1,S} {3,D} {17,S} -3 *5 C u0 p0 c0 {2,D} {6,S} {13,S} -4 C u0 p0 c0 {5,S} {7,D} {14,S} -5 C u0 p0 c0 {4,S} {8,D} {15,S} -6 *2 C u0 p0 c0 {3,S} {9,D} {16,S} -7 C u0 p0 c0 {4,D} {10,S} {18,S} -8 C u0 p0 c0 {5,D} {10,S} {19,S} -9 *3 C u0 p0 c0 {6,D} {10,S} {20,S} -10 C u0 p0 c0 {7,S} {8,S} {9,S} {21,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} - -C10H11-17 -multiplicity 2 -1 C u0 p0 c0 {3,S} {4,D} {13,S} -2 *5 C u0 p0 c0 {5,D} {6,S} {12,S} -3 C u0 p0 c0 {1,S} {7,D} {11,S} -4 C u0 p0 c0 {1,D} {8,S} {14,S} -5 *4 C u0 p0 c0 {2,D} {9,S} {16,S} -6 *2 C u1 p0 c0 {2,S} {10,S} {15,S} -7 C u0 p0 c0 {3,D} {8,S} {10,S} -8 C u0 p0 c0 {4,S} {7,S} {17,S} {18,S} -9 *1 C u0 p0 c0 {5,S} {10,S} {19,S} {20,S} -10 *3 C u0 p0 c0 {6,S} {7,S} {9,S} {21,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} - -C10H11-18 -multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {11,S} {12,S} -2 *4 C u0 p0 c0 {1,S} {4,D} {15,S} -3 *2 C u0 p0 c0 {4,S} {6,D} {14,S} -4 *5 C u0 p0 c0 {2,D} {3,S} {17,S} -5 C u0 p0 c0 {7,S} {8,D} {18,S} -6 *3 C u0 p0 c0 {3,D} {9,S} {13,S} -7 C u0 p0 c0 {5,S} {9,D} {16,S} -8 C u0 p0 c0 {5,D} {10,S} {19,S} -9 C u0 p0 c0 {6,S} {7,D} {10,S} -10 C u0 p0 c0 {8,S} {9,S} {20,S} {21,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {10,S} - -C10H11-19 -multiplicity 2 -1 C u0 p0 c0 {2,S} {4,D} {13,S} -2 C u0 p0 c0 {1,S} {7,D} {12,S} -3 *5 C u0 p0 c0 {5,D} {6,S} {11,S} -4 C u0 p0 c0 {1,D} {8,S} {14,S} -5 *4 C u0 p0 c0 {3,D} {9,S} {17,S} -6 *2 C u1 p0 c0 {3,S} {10,S} {15,S} -7 C u0 p0 c0 {2,D} {10,S} {16,S} -8 C u0 p0 c0 {4,S} {10,S} {18,S} {19,S} -9 *1 C u0 p0 c0 {5,S} {10,S} {20,S} {21,S} -10 *3 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {6,S} C10H11-20 multiplicity 2 @@ -3925,53 +4296,38 @@ multiplicity 2 20 H u0 p0 c0 {10,S} 21 H u0 p0 c0 {10,S} -C10H11-24 -multiplicity 2 -1 C u0 p0 c0 {3,S} {5,D} {13,S} -2 *5 C u0 p0 c0 {4,D} {6,S} {14,S} -3 C u0 p0 c0 {1,S} {7,D} {12,S} -4 *6 C u0 p0 c0 {2,D} {7,S} {11,S} -5 C u0 p0 c0 {1,D} {9,S} {15,S} -6 *2 C u1 p0 c0 {2,S} {10,S} {16,S} -7 *4 C u0 p0 c0 {3,D} {4,S} {9,S} -8 C u0 p0 c0 {10,S} {17,S} {18,S} {19,S} -9 *1 C u0 p0 c0 {5,S} {7,S} {10,S} {20,S} -10 *3 C u0 p0 c0 {6,S} {8,S} {9,S} {21,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} - -C10H11-25 +C7H9-10 multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {11,S} {12,S} -2 *4 C u0 p0 c0 {1,S} {3,D} {17,S} -3 *6 C u0 p0 c0 {2,D} {6,S} {16,S} -4 *5 C u0 p0 c0 {5,S} {7,D} {13,S} -5 *2 C u0 p0 c0 {4,S} {8,D} {14,S} -6 *7 C u0 p0 c0 {3,S} {9,D} {15,S} -7 *10 C u0 p0 c0 {4,D} {10,S} {18,S} -8 *3 C u0 p0 c0 {5,D} {10,S} {19,S} -9 *8 C u0 p0 c0 {6,D} {10,S} {20,S} -10 *9 C u0 p0 c0 {7,S} {8,S} {9,S} {21,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} +1 *3 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {6,D} +4 *5 C u0 p0 c0 {5,S} {6,S} {7,D} +5 *2 C u1 p0 c0 {1,S} {4,S} {13,S} +6 *4 C u0 p0 c0 {3,D} {4,S} {14,S} +7 C u0 p0 c0 {4,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C_CCCJ +multiplicity 2 +1 *3 C u0 p0 c0 {2,D} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {7,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +4 *1 C u1 p0 c0 {3,S} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} C10H11-26 multiplicity 2 @@ -4069,479 +4425,422 @@ multiplicity 2 20 H u0 p0 c0 {9,S} 21 H u0 p0 c0 {9,S} -C10H11-30 +cyclobutyl multiplicity 2 -1 *5 C u0 p0 c0 {2,D} {4,S} {11,S} -2 *7 C u0 p0 c0 {1,D} {7,S} {13,S} -3 C u0 p0 c0 {5,D} {6,S} {12,S} -4 *2 C u1 p0 c0 {1,S} {9,S} {15,S} -5 C u0 p0 c0 {3,D} {8,S} {14,S} -6 C u0 p0 c0 {3,S} {10,S} {16,S} {17,S} -7 *6 C u0 p0 c0 {2,S} {10,S} {18,S} {19,S} -8 *1 C u0 p0 c0 {5,S} {9,S} {10,S} {20,S} -9 *3 C u0 p0 c0 {4,S} {8,S} {10,S} {21,S} -10 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} -11 H u0 p0 c0 {1,S} +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {7,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +4 *1 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C7H9-19 +multiplicity 2 +1 C u0 p0 c0 {4,D} {8,S} {9,S} +2 *5 C u0 p0 c0 {3,S} {5,D} {10,S} +3 *2 C u1 p0 c0 {2,S} {6,S} {12,S} +4 C u0 p0 c0 {1,D} {7,S} {13,S} +5 *4 C u0 p0 c0 {2,D} {7,S} {11,S} +6 *3 C u0 p0 c0 {3,S} {7,S} {14,S} {15,S} +7 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} -C10H11-31 +2-methylcyclohexyl multiplicity 2 -1 *5 C u0 p0 c0 {2,D} {4,S} {11,S} -2 *6 C u0 p0 c0 {1,D} {7,S} {14,S} -3 C u0 p0 c0 {5,D} {6,S} {13,S} -4 *2 C u1 p0 c0 {1,S} {9,S} {15,S} -5 C u0 p0 c0 {3,D} {8,S} {12,S} -6 C u0 p0 c0 {3,S} {10,S} {16,S} {17,S} -7 *4 C u0 p0 c0 {2,S} {10,S} {18,S} {19,S} -8 C u0 p0 c0 {5,S} {9,S} {10,S} {20,S} -9 *3 C u0 p0 c0 {4,S} {8,S} {10,S} {21,S} -10 *1 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {6,S} +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {7,S} {11,S} +3 *2 C u1 p0 c0 {2,S} {4,S} {12,S} +4 *5 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 *6 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {17,S} {18,S} +7 *1 C u0 p0 c0 {2,S} {6,S} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} 19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {7,S} -C10H11-32 +CC_CCCJ multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,D} {11,S} -2 *2 C u0 p0 c0 {1,S} {5,D} {12,S} -3 *6 C u0 p0 c0 {1,D} {9,S} {15,S} -4 C u0 p0 c0 {6,D} {8,S} {14,S} -5 *3 C u0 p0 c0 {2,D} {10,S} {16,S} -6 C u0 p0 c0 {4,D} {10,S} {13,S} -7 *1 C u1 p0 c0 {8,S} {9,S} {10,S} -8 C u0 p0 c0 {4,S} {7,S} {17,S} {18,S} -9 *4 C u0 p0 c0 {3,S} {7,S} {19,S} {20,S} -10 C u0 p0 c0 {5,S} {6,S} {7,S} {21,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,D} {9,S} +3 *2 C u0 p0 c0 {2,D} {4,S} {10,S} +4 *4 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} +5 *1 C u1 p0 c0 {4,S} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} -C10H11-33 +2-methylcyclobutyl multiplicity 2 -1 C u0 p0 c0 {3,B} {5,B} {15,S} -2 C u0 p0 c0 {3,B} {7,B} {16,S} -3 C u0 p0 c0 {1,B} {2,B} {17,S} -4 *4 C u0 p0 c0 {6,D} {8,S} {14,S} -5 *3 C u0 p0 c0 {1,B} {9,B} {11,S} -6 *5 C u0 p0 c0 {4,D} {9,S} {13,S} -7 C u0 p0 c0 {2,B} {9,B} {12,S} -8 *1 C u1 p0 c0 {4,S} {10,S} {18,S} -9 *2 C u0 p0 c0 {5,B} {6,S} {7,B} -10 C u0 p0 c0 {8,S} {19,S} {20,S} {21,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {7,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {1,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {10,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {10,S} +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {5,S} {9,S} +3 *2 C u1 p0 c0 {2,S} {4,S} {10,S} +4 *4 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} +5 *1 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} -C10H11-34 +C9H9-2 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,D} {13,S} -2 C u0 p0 c0 {1,S} {5,D} {14,S} -3 C u0 p0 c0 {1,D} {7,S} {11,S} -4 *5 C u0 p0 c0 {6,D} {7,S} {12,S} -5 C u0 p0 c0 {2,D} {9,S} {16,S} -6 *4 C u0 p0 c0 {4,D} {10,S} {15,S} +1 C u0 p0 c0 {2,S} {3,D} {12,S} +2 C u0 p0 c0 {1,S} {6,D} {11,S} +3 C u0 p0 c0 {1,D} {7,S} {13,S} +4 *5 C u0 p0 c0 {5,D} {7,S} {10,S} +5 *4 C u0 p0 c0 {4,D} {8,S} {14,S} +6 C u0 p0 c0 {2,D} {9,S} {15,S} 7 *2 C u1 p0 c0 {3,S} {4,S} {9,S} -8 C u0 p0 c0 {10,S} {17,S} {18,S} {19,S} -9 *3 C u0 p0 c0 {5,S} {7,S} {10,S} {20,S} -10 *1 C u0 p0 c0 {6,S} {8,S} {9,S} {21,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {2,S} +8 *1 C u0 p0 c0 {5,S} {9,S} {16,S} {17,S} +9 *3 C u0 p0 c0 {6,S} {7,S} {8,S} {18,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {8,S} 17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {9,S} -C10H11-35 +C4H5-8 multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {11,S} {12,S} -2 *2 C u0 p0 c0 {1,D} {4,S} {17,S} -3 *7 C u0 p0 c0 {4,D} {5,S} {15,S} -4 *5 C u0 p0 c0 {2,S} {3,D} {16,S} -5 *6 C u0 p0 c0 {3,S} {9,D} {14,S} -6 C u0 p0 c0 {7,D} {9,S} {13,S} -7 C u0 p0 c0 {6,D} {10,S} {19,S} -8 *1 C u1 p0 c0 {9,S} {10,S} {18,S} -9 *4 C u0 p0 c0 {5,D} {6,S} {8,S} -10 C u0 p0 c0 {7,S} {8,S} {20,S} {21,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {10,S} +1 *2 C u0 p0 c0 {2,T} {3,S} +2 *3 C u0 p0 c0 {1,T} {4,S} +3 *1 C u1 p0 c0 {1,S} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} -C10H11-36 +3-methylcyclopentyl multiplicity 2 -1 *7 C u0 p0 c0 {2,D} {3,S} {13,S} -2 *5 C u0 p0 c0 {1,D} {5,S} {14,S} -3 *6 C u0 p0 c0 {1,S} {7,D} {12,S} -4 C u0 p0 c0 {6,D} {7,S} {11,S} -5 *2 C u1 p0 c0 {2,S} {9,S} {16,S} -6 C u0 p0 c0 {4,D} {8,S} {15,S} -7 *4 C u0 p0 c0 {3,D} {4,S} {10,S} -8 C u0 p0 c0 {6,S} {10,S} {17,S} {18,S} -9 *3 C u0 p0 c0 {5,S} {10,S} {19,S} {20,S} -10 *1 C u0 p0 c0 {7,S} {8,S} {9,S} {21,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {2,S} +1 *3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {9,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +4 *4 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +5 *1 C u0 p0 c0 {1,S} {4,S} {6,S} {14,S} +6 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} -C10H11-37 +C_CCC(C)(C)CCJ multiplicity 2 -1 *5 C u0 p0 c0 {4,D} {5,S} {12,S} -2 C u0 p0 c0 {3,D} {7,S} {11,S} -3 C u0 p0 c0 {2,D} {8,S} {14,S} -4 *4 C u0 p0 c0 {1,D} {9,S} {16,S} -5 *2 C u1 p0 c0 {1,S} {10,S} {15,S} -6 C u0 p0 c0 {7,D} {8,S} {13,S} -7 C u0 p0 c0 {2,S} {6,D} {10,S} -8 C u0 p0 c0 {3,S} {6,S} {17,S} {18,S} -9 *1 C u0 p0 c0 {4,S} {10,S} {19,S} {20,S} -10 *3 C u0 p0 c0 {5,S} {7,S} {9,S} {21,S} +1 *3 C u0 p0 c0 {2,D} {9,S} {10,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {11,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {4,S} {17,S} {18,S} {19,S} +7 *4 C u0 p0 c0 {4,S} {8,S} {20,S} {21,S} +8 *1 C u1 p0 c0 {7,S} {22,S} {23,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} -C10H11-38 +C4H5-3 multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {11,S} {12,S} -2 *4 C u0 p0 c0 {1,S} {4,D} {15,S} -3 *2 C u0 p0 c0 {4,S} {5,D} {14,S} -4 *5 C u0 p0 c0 {2,D} {3,S} {17,S} -5 *3 C u0 p0 c0 {3,D} {9,S} {13,S} -6 C u0 p0 c0 {7,D} {9,S} {16,S} -7 C u0 p0 c0 {6,D} {10,S} {19,S} -8 C u0 p0 c0 {9,D} {10,S} {18,S} -9 C u0 p0 c0 {5,S} {6,S} {8,D} -10 C u0 p0 c0 {7,S} {8,S} {20,S} {21,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {10,S} +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {4,D} {8,S} {9,S} +3 *1 C u1 p0 c0 {1,S} {4,D} +4 *2 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} -C10H11-39 +C4H5-2 multiplicity 2 -1 C u0 p0 c0 {2,D} {11,S} {12,S} -2 C u0 p0 c0 {1,D} {3,S} {17,S} -3 C u0 p0 c0 {2,S} {6,D} {16,S} -4 *5 C u0 p0 c0 {5,S} {8,D} {13,S} -5 *2 C u0 p0 c0 {4,S} {9,D} {14,S} -6 C u0 p0 c0 {3,D} {7,S} {15,S} -7 *1 C u1 p0 c0 {6,S} {10,S} {20,S} -8 *6 C u0 p0 c0 {4,D} {10,S} {18,S} -9 *3 C u0 p0 c0 {5,D} {10,S} {19,S} -10 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {21,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {10,S} +1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,D} +3 *2 C u1 p0 c0 {1,S} {2,S} {7,S} +4 C u0 p0 c0 {2,D} {8,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} -C10H11-40 +C4H5-5 multiplicity 2 -1 C u0 p0 c0 {2,D} {11,S} {12,S} -2 C u0 p0 c0 {1,D} {3,S} {15,S} -3 C u0 p0 c0 {2,S} {7,D} {14,S} -4 *5 C u0 p0 c0 {5,S} {6,D} {13,S} -5 *2 C u1 p0 c0 {4,S} {10,S} {17,S} -6 *6 C u0 p0 c0 {4,D} {8,S} {16,S} -7 C u0 p0 c0 {3,D} {9,S} {18,S} -8 *4 C u0 p0 c0 {6,S} {9,S} {10,S} {19,S} -9 *1 C u0 p0 c0 {7,S} {8,S} {10,S} {21,S} -10 *3 C u0 p0 c0 {5,S} {8,S} {9,S} {20,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {9,S} +1 C u0 p0 c0 {3,D} {5,S} {6,S} +2 *2 C u1 p0 c0 {3,S} {4,S} {7,S} +3 *3 C u0 p0 c0 {1,D} {2,S} {4,S} +4 *1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} -C10H11-41 +C4H5-4 +multiplicity 2 +1 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {4,D} +4 *2 C u1 p0 c0 {1,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} + +C4H5-7 +multiplicity 2 +1 *2 C u1 p0 c0 {2,D} {4,S} +2 *3 C u0 p0 c0 {1,D} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 *1 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +C9H11-3 multiplicity 2 -1 C u0 p0 c0 {2,D} {11,S} {12,S} -2 C u0 p0 c0 {1,D} {3,S} {15,S} -3 C u0 p0 c0 {2,S} {6,D} {14,S} -4 *5 C u0 p0 c0 {5,S} {7,D} {13,S} -5 *2 C u1 p0 c0 {4,S} {10,S} {18,S} -6 C u0 p0 c0 {3,D} {8,S} {16,S} -7 *4 C u0 p0 c0 {4,D} {9,S} {17,S} -8 C u0 p0 c0 {6,S} {9,S} {10,S} {19,S} -9 *1 C u0 p0 c0 {7,S} {8,S} {10,S} {20,S} -10 *3 C u0 p0 c0 {5,S} {8,S} {9,S} {21,S} +1 *1 C u1 p0 c0 {8,S} {10,S} {11,S} +2 C u0 p0 c0 {3,B} {5,B} {13,S} +3 C u0 p0 c0 {2,B} {4,B} {14,S} +4 C u0 p0 c0 {3,B} {6,B} {15,S} +5 *3 C u0 p0 c0 {2,B} {7,B} {12,S} +6 C u0 p0 c0 {4,B} {7,B} {16,S} +7 *2 C u0 p0 c0 {5,B} {6,B} {9,S} +8 *4 C u0 p0 c0 {1,S} {9,S} {17,S} {18,S} +9 *5 C u0 p0 c0 {7,S} {8,S} {19,S} {20,S} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} 14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} 20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} -C10H11-42 +1-methylcycloheptyl multiplicity 2 -1 C u0 p0 c0 {2,D} {11,S} {12,S} -2 C u0 p0 c0 {1,D} {6,S} {17,S} -3 *5 C u0 p0 c0 {4,D} {5,S} {15,S} -4 *4 C u0 p0 c0 {3,D} {7,S} {13,S} -5 *2 C u0 p0 c0 {3,S} {8,D} {14,S} -6 C u0 p0 c0 {2,S} {9,D} {16,S} -7 *1 C u1 p0 c0 {4,S} {10,S} {18,S} -8 *3 C u0 p0 c0 {5,D} {10,S} {19,S} -9 C u0 p0 c0 {6,D} {10,S} {20,S} -10 C u0 p0 c0 {7,S} {8,S} {9,S} {21,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {4,S} +1 *3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +5 *7 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} +6 *6 C u0 p0 c0 {5,S} {7,S} {18,S} {19,S} +7 *4 C u0 p0 c0 {6,S} {8,S} {20,S} {21,S} +8 *1 C u0 p0 c0 {1,S} {7,S} {22,S} {23,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} + +C10H11-13 +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,D} {13,S} +2 C u0 p0 c0 {1,S} {7,D} {12,S} +3 *5 C u0 p0 c0 {4,S} {5,D} {11,S} +4 *2 C u1 p0 c0 {3,S} {8,S} {17,S} +5 *6 C u0 p0 c0 {3,D} {9,S} {14,S} +6 C u0 p0 c0 {1,D} {9,S} {15,S} +7 C u0 p0 c0 {2,D} {10,S} {16,S} +8 *3 C u0 p0 c0 {4,S} {10,S} {18,S} {19,S} +9 *4 C u0 p0 c0 {5,S} {6,S} {10,S} {20,S} +10 *1 C u0 p0 c0 {7,S} {8,S} {9,S} {21,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {1,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {8,S} 19 H u0 p0 c0 {8,S} 20 H u0 p0 c0 {9,S} 21 H u0 p0 c0 {10,S} -C7H9-11 +C10H7 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,D} {8,S} -2 *2 C u0 p0 c0 {1,S} {4,D} {9,S} -3 *6 C u0 p0 c0 {1,D} {7,S} {10,S} -4 *3 C u0 p0 c0 {2,D} {7,S} {11,S} -5 *1 C u1 p0 c0 {6,S} {7,S} {12,S} -6 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} -7 *4 C u0 p0 c0 {3,S} {4,S} {5,S} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} +1 *3 C u0 p0 c0 {2,T} {11,S} +2 *2 C u0 p0 c0 {1,T} {4,S} +3 *1 C u1 p0 c0 {5,B} {10,B} +4 *5 C u0 p0 c0 {2,S} {8,D} {13,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {6,B} {9,B} {15,S} +8 *6 C u0 p0 c0 {4,D} {10,S} {17,S} +9 C u0 p0 c0 {7,B} {10,B} {16,S} +10 *4 C u0 p0 c0 {3,B} {8,S} {9,B} +11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} - -C7H9-12 -multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,D} {8,S} -2 *2 C u1 p0 c0 {1,S} {6,S} {10,S} -3 *6 C u0 p0 c0 {1,D} {5,S} {9,S} -4 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} -5 *4 C u0 p0 c0 {3,S} {6,S} {7,S} {14,S} -6 *3 C u0 p0 c0 {2,S} {5,S} {7,S} {15,S} -7 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {8,S} -C7H9-13 +3-ethylcyclobutyl multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,D} {8,S} -2 *2 C u1 p0 c0 {1,S} {6,S} {9,S} -3 *4 C u0 p0 c0 {1,D} {5,S} {10,S} -4 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} -5 *1 C u0 p0 c0 {3,S} {6,S} {7,S} {14,S} -6 *3 C u0 p0 c0 {2,S} {5,S} {7,S} {15,S} -7 C u0 p0 c0 {4,S} {5,S} {6,S} {16,S} +1 *3 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {9,S} +3 *4 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +4 *1 C u0 p0 c0 {1,S} {3,S} {5,S} {12,S} +5 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} +6 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} - -C7H9-14 -multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,D} {10,S} -2 *2 C u0 p0 c0 {1,S} {5,D} {8,S} -3 *4 C u0 p0 c0 {1,D} {4,S} {9,S} -4 *1 C u1 p0 c0 {3,S} {7,S} {11,S} -5 *3 C u0 p0 c0 {2,D} {7,S} {12,S} -6 C u0 p0 c0 {7,S} {13,S} {14,S} {15,S} -7 C u0 p0 c0 {4,S} {5,S} {6,S} {16,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} -C7H9-15 +2-methylcyclopentyl multiplicity 2 -1 *1 C u1 p0 c0 {6,S} {8,S} {9,S} -2 *5 C u0 p0 c0 {3,S} {4,D} {10,S} -3 *2 C u0 p0 c0 {2,S} {5,D} {11,S} -4 *7 C u0 p0 c0 {2,D} {7,S} {12,S} -5 *3 C u0 p0 c0 {3,D} {7,S} {13,S} -6 *4 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} -7 *6 C u0 p0 c0 {4,S} {5,S} {6,S} {16,S} +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {3,S} {6,S} {10,S} +3 *2 C u1 p0 c0 {2,S} {4,S} {11,S} +4 *5 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} +6 *1 C u0 p0 c0 {2,S} {5,S} {16,S} {17,S} +7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} - -C7H9-16 -multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,D} {8,S} -2 *2 C u1 p0 c0 {1,S} {7,S} {10,S} -3 *7 C u0 p0 c0 {1,D} {6,S} {9,S} -4 *4 C u0 p0 c0 {5,S} {6,S} {11,S} {12,S} -5 *1 C u0 p0 c0 {4,S} {7,S} {13,S} {14,S} -6 *6 C u0 p0 c0 {3,S} {4,S} {7,S} {15,S} -7 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} -C7H9-17 +C10H9 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,D} {8,S} -2 *2 C u1 p0 c0 {1,S} {7,S} {9,S} -3 *4 C u0 p0 c0 {1,D} {6,S} {10,S} -4 C u0 p0 c0 {5,S} {6,S} {11,S} {12,S} -5 C u0 p0 c0 {4,S} {7,S} {13,S} {14,S} -6 *1 C u0 p0 c0 {3,S} {4,S} {7,S} {15,S} -7 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} +1 *1 C u1 p0 c0 {3,D} {11,S} +2 *3 C u0 p0 c0 {6,D} {12,S} {13,S} +3 *4 C u0 p0 c0 {1,D} {9,S} {14,S} +4 C u0 p0 c0 {5,B} {7,B} {18,S} +5 C u0 p0 c0 {4,B} {8,B} {16,S} +6 *2 C u0 p0 c0 {2,D} {10,S} {19,S} +7 C u0 p0 c0 {4,B} {10,B} {17,S} +8 C u0 p0 c0 {5,B} {9,B} {15,S} +9 *6 C u0 p0 c0 {3,S} {8,B} {10,B} +10 *5 C u0 p0 c0 {6,S} {7,B} {9,B} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} -C7H9-18 +CC_CCCCCJ multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,D} {10,S} -2 *2 C u0 p0 c0 {1,S} {5,D} {8,S} -3 *4 C u0 p0 c0 {1,D} {4,S} {9,S} -4 *1 C u1 p0 c0 {3,S} {6,S} {11,S} -5 *3 C u0 p0 c0 {2,D} {7,S} {12,S} -6 C u0 p0 c0 {4,S} {7,S} {13,S} {14,S} -7 C u0 p0 c0 {5,S} {6,S} {15,S} {16,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {3,D} {11,S} +3 *2 C u0 p0 c0 {2,D} {4,S} {12,S} +4 *5 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 *6 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {17,S} {18,S} +7 *1 C u1 p0 c0 {6,S} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} -C7H9-19 +C7H9-21 multiplicity 2 -1 C u0 p0 c0 {4,D} {8,S} {9,S} -2 *5 C u0 p0 c0 {3,S} {5,D} {10,S} -3 *2 C u1 p0 c0 {2,S} {6,S} {12,S} -4 C u0 p0 c0 {1,D} {7,S} {13,S} -5 *4 C u0 p0 c0 {2,D} {7,S} {11,S} -6 *3 C u0 p0 c0 {3,S} {7,S} {14,S} {15,S} -7 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {16,S} +1 *3 C u0 p0 c0 {4,D} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {5,D} {10,S} +3 *1 C u1 p0 c0 {2,S} {6,S} {12,S} +4 *2 C u0 p0 c0 {1,D} {7,S} {13,S} +5 C u0 p0 c0 {2,D} {7,S} {11,S} +6 *4 C u0 p0 c0 {3,S} {7,S} {14,S} {15,S} +7 *5 C u0 p0 c0 {4,S} {5,S} {6,S} {16,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} @@ -4571,44 +4870,6 @@ multiplicity 2 15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {7,S} -C7H9-21 -multiplicity 2 -1 *3 C u0 p0 c0 {4,D} {8,S} {9,S} -2 C u0 p0 c0 {3,S} {5,D} {10,S} -3 *1 C u1 p0 c0 {2,S} {6,S} {12,S} -4 *2 C u0 p0 c0 {1,D} {7,S} {13,S} -5 C u0 p0 c0 {2,D} {7,S} {11,S} -6 *4 C u0 p0 c0 {3,S} {7,S} {14,S} {15,S} -7 *5 C u0 p0 c0 {4,S} {5,S} {6,S} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} - -C7H9-22 -multiplicity 2 -1 C u0 p0 c0 {2,D} {6,S} {8,S} -2 C u0 p0 c0 {1,D} {7,S} {9,S} -3 *2 C u1 p0 c0 {4,S} {6,S} {10,S} -4 *3 C u0 p0 c0 {3,S} {7,S} {11,S} {12,S} -5 *4 C u0 p0 c0 {6,S} {7,S} {13,S} {14,S} -6 *5 C u0 p0 c0 {1,S} {3,S} {5,S} {15,S} -7 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} - C7H9-23 multiplicity 2 1 C u0 p0 c0 {2,D} {6,S} {9,S} @@ -4616,179 +4877,27 @@ multiplicity 2 3 *2 C u1 p0 c0 {4,S} {6,S} {10,S} 4 *5 C u0 p0 c0 {3,S} {7,S} {11,S} {12,S} 5 *1 C u0 p0 c0 {6,S} {7,S} {13,S} {14,S} -6 *3 C u0 p0 c0 {1,S} {3,S} {5,S} {15,S} -7 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {16,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} - -C7H9-24 -multiplicity 2 -1 *1 C u1 p0 c0 {7,S} {8,S} {9,S} -2 *3 C u0 p0 c0 {3,S} {4,D} {10,S} -3 C u0 p0 c0 {2,S} {5,D} {11,S} -4 *2 C u0 p0 c0 {2,D} {6,S} {12,S} -5 C u0 p0 c0 {3,D} {7,S} {13,S} -6 *5 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} -7 *4 C u0 p0 c0 {1,S} {5,S} {6,S} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} - -C7H9-25 -multiplicity 2 -1 C u0 p0 c0 {2,D} {4,S} {8,S} -2 C u0 p0 c0 {1,D} {6,S} {9,S} -3 *2 C u1 p0 c0 {5,S} {6,S} {10,S} -4 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} -5 *4 C u0 p0 c0 {3,S} {7,S} {11,S} {12,S} -6 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {15,S} -7 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} - -C7H9-26 -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {3,D} {8,S} -2 C u0 p0 c0 {1,S} {4,D} {9,S} -3 *2 C u0 p0 c0 {1,D} {6,S} {10,S} -4 C u0 p0 c0 {2,D} {7,S} {11,S} -5 *1 C u1 p0 c0 {6,S} {7,S} {12,S} -6 *4 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} -7 C u0 p0 c0 {4,S} {5,S} {15,S} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} - -C7H9-27 -multiplicity 2 -1 C u0 p0 c0 {2,D} {8,S} {9,S} -2 C u0 p0 c0 {1,D} {5,S} {11,S} -3 *5 C u0 p0 c0 {4,D} {5,S} {10,S} -4 *4 C u0 p0 c0 {3,D} {6,S} {12,S} -5 *2 C u1 p0 c0 {2,S} {3,S} {7,S} -6 *1 C u0 p0 c0 {4,S} {7,S} {15,S} {16,S} -7 *3 C u0 p0 c0 {5,S} {6,S} {13,S} {14,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} - -C7H9-28 -multiplicity 2 -1 *1 C u1 p0 c0 {4,S} {10,S} {11,S} -2 C u0 p0 c0 {5,D} {12,S} {13,S} -3 *3 C u0 p0 c0 {7,D} {8,S} {9,S} -4 *4 C u0 p0 c0 {1,S} {6,D} {14,S} -5 C u0 p0 c0 {2,D} {7,S} {16,S} -6 *5 C u0 p0 c0 {4,D} {7,S} {15,S} -7 *2 C u0 p0 c0 {3,D} {5,S} {6,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {5,S} - -C7H9-29 -multiplicity 2 -1 *1 C u1 p0 c0 {4,S} {12,S} {13,S} -2 *3 C u0 p0 c0 {5,D} {10,S} {11,S} -3 C u0 p0 c0 {7,D} {8,S} {9,S} -4 *4 C u0 p0 c0 {1,S} {6,D} {16,S} -5 *2 C u0 p0 c0 {2,D} {7,S} {15,S} -6 *6 C u0 p0 c0 {4,D} {7,S} {14,S} -7 *5 C u0 p0 c0 {3,D} {5,S} {6,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {4,S} - -C7H9-30 -multiplicity 2 -1 C u0 p0 c0 {5,D} {8,S} {9,S} -2 *6 C u0 p0 c0 {3,D} {5,S} {10,S} -3 *4 C u0 p0 c0 {2,D} {6,S} {12,S} -4 *2 C u1 p0 c0 {5,S} {7,S} {11,S} -5 *5 C u0 p0 c0 {1,D} {2,S} {4,S} -6 *1 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} -7 *3 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} - -C7H9-31 -multiplicity 2 -1 *1 C u1 p0 c0 {6,S} {8,S} {9,S} -2 *3 C u0 p0 c0 {3,S} {4,D} {10,S} -3 C u0 p0 c0 {2,S} {5,D} {11,S} -4 *2 C u0 p0 c0 {2,D} {7,S} {12,S} -5 C u0 p0 c0 {3,D} {7,S} {13,S} -6 *4 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} -7 *5 C u0 p0 c0 {4,S} {5,S} {6,S} {16,S} -8 H u0 p0 c0 {1,S} +6 *3 C u0 p0 c0 {1,S} {3,S} {5,S} {15,S} +7 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {16,S} +8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {7,S} -C7H9-32 +C7H9-22 multiplicity 2 1 C u0 p0 c0 {2,D} {6,S} {8,S} 2 C u0 p0 c0 {1,D} {7,S} {9,S} -3 *2 C u1 p0 c0 {6,S} {7,S} {10,S} -4 *4 C u0 p0 c0 {5,S} {6,S} {11,S} {12,S} -5 *1 C u0 p0 c0 {4,S} {7,S} {13,S} {14,S} -6 *5 C u0 p0 c0 {1,S} {3,S} {4,S} {15,S} -7 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {16,S} +3 *2 C u1 p0 c0 {4,S} {6,S} {10,S} +4 *3 C u0 p0 c0 {3,S} {7,S} {11,S} {12,S} +5 *4 C u0 p0 c0 {6,S} {7,S} {13,S} {14,S} +6 *5 C u0 p0 c0 {1,S} {3,S} {5,S} {15,S} +7 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {16,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} @@ -4799,91 +4908,49 @@ multiplicity 2 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {7,S} -C7H9-33 -multiplicity 2 -1 *1 C u1 p0 c0 {7,S} {8,S} {9,S} -2 *5 C u0 p0 c0 {3,S} {4,D} {10,S} -3 *2 C u0 p0 c0 {2,S} {5,D} {11,S} -4 *6 C u0 p0 c0 {2,D} {7,S} {12,S} -5 *3 C u0 p0 c0 {3,D} {7,S} {13,S} -6 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} -7 *4 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} - -C7H9-34 -multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,D} {8,S} -2 *2 C u1 p0 c0 {1,S} {6,S} {10,S} -3 *6 C u0 p0 c0 {1,D} {7,S} {9,S} -4 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} -5 *1 C u0 p0 c0 {6,S} {7,S} {14,S} {15,S} -6 *3 C u0 p0 c0 {2,S} {5,S} {7,S} {16,S} -7 *4 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} - -C7H9-35 +C9H9-8 multiplicity 2 -1 *5 C u0 p0 c0 {2,D} {3,S} {8,S} -2 *4 C u0 p0 c0 {1,D} {6,S} {10,S} -3 *2 C u1 p0 c0 {1,S} {7,S} {9,S} -4 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} -5 C u0 p0 c0 {6,S} {7,S} {14,S} {15,S} -6 *1 C u0 p0 c0 {2,S} {5,S} {7,S} {16,S} -7 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} +1 C u0 p0 c0 {2,B} {3,B} {11,S} +2 C u0 p0 c0 {1,B} {4,B} {12,S} +3 C u0 p0 c0 {1,B} {6,B} {10,S} +4 C u0 p0 c0 {2,B} {7,B} {13,S} +5 *2 C u1 p0 c0 {6,S} {8,S} {14,S} +6 *5 C u0 p0 c0 {3,B} {5,S} {7,B} +7 *4 C u0 p0 c0 {4,B} {6,B} {9,S} +8 *3 C u0 p0 c0 {5,S} {9,S} {17,S} {18,S} +9 *1 C u0 p0 c0 {7,S} {8,S} {15,S} {16,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} -C7H9-36 +C5H5 multiplicity 2 -1 *5 C u0 p0 c0 {2,D} {3,S} {10,S} -2 *4 C u0 p0 c0 {1,D} {4,S} {9,S} -3 *2 C u0 p0 c0 {1,S} {5,D} {8,S} -4 *1 C u1 p0 c0 {2,S} {7,S} {11,S} -5 *3 C u0 p0 c0 {3,D} {6,S} {7,S} -6 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} -7 C u0 p0 c0 {4,S} {5,S} {15,S} {16,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} +1 *5 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *4 C u0 p0 c0 {1,S} {4,D} {8,S} +3 *2 C u0 p0 c0 {1,S} {5,T} +4 *1 C u1 p0 c0 {2,D} {9,S} +5 *3 C u0 p0 c0 {3,T} {10,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} -C7H9-37 +C7H9-27 multiplicity 2 -1 *1 C u1 p0 c0 {6,S} {8,S} {9,S} -2 *2 C u0 p0 c0 {3,S} {4,D} {11,S} -3 *5 C u0 p0 c0 {2,S} {5,D} {10,S} -4 *3 C u0 p0 c0 {2,D} {7,S} {12,S} -5 *6 C u0 p0 c0 {3,D} {6,S} {7,S} -6 *4 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} -7 C u0 p0 c0 {4,S} {5,S} {13,S} {14,S} +1 C u0 p0 c0 {2,D} {8,S} {9,S} +2 C u0 p0 c0 {1,D} {5,S} {11,S} +3 *5 C u0 p0 c0 {4,D} {5,S} {10,S} +4 *4 C u0 p0 c0 {3,D} {6,S} {12,S} +5 *2 C u1 p0 c0 {2,S} {3,S} {7,S} +6 *1 C u0 p0 c0 {4,S} {7,S} {15,S} {16,S} +7 *3 C u0 p0 c0 {5,S} {6,S} {13,S} {14,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {3,S} @@ -4894,303 +4961,328 @@ multiplicity 2 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} -C7H9-38 -multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,D} {8,S} -2 *2 C u1 p0 c0 {1,S} {7,S} {9,S} -3 *6 C u0 p0 c0 {1,D} {4,S} {5,S} -4 *4 C u0 p0 c0 {3,S} {6,S} {12,S} {13,S} -5 C u0 p0 c0 {3,S} {7,S} {10,S} {11,S} -6 *1 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} -7 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} - -C7H9-39 +C5H7 multiplicity 2 -1 C u0 p0 c0 {2,D} {3,S} {8,S} -2 C u0 p0 c0 {1,D} {7,S} {9,S} -3 *2 C u1 p0 c0 {1,S} {4,S} {5,S} -4 *5 C u0 p0 c0 {3,S} {6,S} {10,S} {11,S} -5 *3 C u0 p0 c0 {3,S} {7,S} {12,S} {13,S} -6 *4 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} -7 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} +1 *5 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 *4 C u0 p0 c0 {1,S} {5,D} {9,S} +4 *3 C u0 p0 c0 {2,D} {10,S} {11,S} +5 *1 C u1 p0 c0 {3,D} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -C7H9-40 +C9H9-4 multiplicity 2 -1 *3 C u0 p0 c0 {5,D} {8,S} {9,S} -2 C u0 p0 c0 {3,D} {4,S} {10,S} -3 C u0 p0 c0 {2,D} {5,S} {11,S} -4 *1 C u1 p0 c0 {2,S} {6,S} {12,S} -5 *2 C u0 p0 c0 {1,D} {3,S} {7,S} -6 *4 C u0 p0 c0 {4,S} {7,S} {13,S} {14,S} -7 *5 C u0 p0 c0 {5,S} {6,S} {15,S} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,B} {3,B} {11,S} +2 C u0 p0 c0 {1,B} {4,B} {10,S} +3 C u0 p0 c0 {1,B} {6,B} {12,S} +4 C u0 p0 c0 {2,B} {7,B} {13,S} +5 *2 C u1 p0 c0 {8,S} {9,S} {14,S} +6 *4 C u0 p0 c0 {3,B} {7,B} {8,S} +7 *1 C u0 p0 c0 {4,B} {6,B} {9,S} +8 *5 C u0 p0 c0 {5,S} {6,S} {15,S} {16,S} +9 *3 C u0 p0 c0 {5,S} {7,S} {17,S} {18,S} 10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} + +C9H9-5 +multiplicity 2 +1 *1 C u1 p0 c0 {2,D} {10,S} +2 *4 C u0 p0 c0 {1,D} {9,S} {12,S} +3 C u0 p0 c0 {4,B} {5,B} {11,S} +4 C u0 p0 c0 {3,B} {6,B} {13,S} +5 C u0 p0 c0 {3,B} {7,B} {14,S} +6 *3 C u0 p0 c0 {4,B} {8,B} {16,S} +7 C u0 p0 c0 {5,B} {8,B} {15,S} +8 *2 C u0 p0 c0 {6,B} {7,B} {9,S} +9 *5 C u0 p0 c0 {2,S} {8,S} {17,S} {18,S} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} -C7H9-41 +C9H9-6 multiplicity 2 -1 *5 C u0 p0 c0 {2,D} {3,S} {8,S} -2 *4 C u0 p0 c0 {1,D} {4,S} {9,S} -3 *2 C u1 p0 c0 {1,S} {5,S} {7,S} -4 *1 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} -5 C u0 p0 c0 {3,S} {6,S} {10,S} {11,S} -6 C u0 p0 c0 {5,S} {7,S} {14,S} {15,S} -7 *3 C u0 p0 c0 {3,S} {4,S} {6,S} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {4,S} +1 C u0 p0 c0 {2,S} {3,D} {11,S} +2 C u0 p0 c0 {1,S} {5,D} {10,S} +3 C u0 p0 c0 {1,D} {7,S} {12,S} +4 *4 C u0 p0 c0 {6,D} {8,S} {13,S} +5 C u0 p0 c0 {2,D} {9,S} {14,S} +6 *1 C u0 p0 c0 {4,D} {9,S} {15,S} +7 *2 C u1 p0 c0 {3,S} {8,S} {9,S} +8 *5 C u0 p0 c0 {4,S} {7,S} {16,S} {17,S} +9 *3 C u0 p0 c0 {5,S} {6,S} {7,S} {18,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} -C7H9-42 +C9H9-7 multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {8,S} {9,S} -2 *4 C u0 p0 c0 {1,S} {3,D} {10,S} -3 *5 C u0 p0 c0 {2,D} {5,S} {11,S} -4 *3 C u0 p0 c0 {5,D} {6,S} {12,S} -5 *2 C u0 p0 c0 {3,S} {4,D} {7,S} -6 C u0 p0 c0 {4,S} {7,S} {13,S} {14,S} -7 C u0 p0 c0 {5,S} {6,S} {15,S} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} +1 *3 C u0 p0 c0 {5,D} {12,S} {13,S} +2 *1 C u1 p0 c0 {8,S} {10,S} {11,S} +3 C u0 p0 c0 {4,B} {6,B} {15,S} +4 C u0 p0 c0 {3,B} {7,B} {16,S} +5 *2 C u0 p0 c0 {1,D} {9,S} {18,S} +6 C u0 p0 c0 {3,B} {9,B} {14,S} +7 C u0 p0 c0 {4,B} {8,B} {17,S} +8 *4 C u0 p0 c0 {2,S} {7,B} {9,B} +9 *5 C u0 p0 c0 {5,S} {6,B} {8,B} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} 14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {5,S} -C7H9-43 +C4H5 multiplicity 2 -1 C u0 p0 c0 {2,D} {8,S} {9,S} -2 C u0 p0 c0 {1,D} {3,S} {11,S} -3 C u0 p0 c0 {2,S} {5,D} {10,S} -4 *2 C u1 p0 c0 {5,S} {6,S} {12,S} -5 *4 C u0 p0 c0 {3,D} {4,S} {7,S} -6 *3 C u0 p0 c0 {4,S} {7,S} {13,S} {14,S} -7 *1 C u0 p0 c0 {5,S} {6,S} {15,S} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} +1 *2 C u0 p0 c0 {2,D} {4,S} {5,S} +2 *3 C u0 p0 c0 {1,D} {6,S} {7,S} +3 C u0 p0 c0 {4,D} {8,S} {9,S} +4 *1 C u1 p0 c0 {1,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} -C7H9-44 +3,3-dimethylcycloheptyl multiplicity 2 -1 *3 C u0 p0 c0 {5,D} {8,S} {9,S} -2 C u0 p0 c0 {4,D} {12,S} {13,S} -3 *1 C u1 p0 c0 {7,S} {10,S} {11,S} -4 C u0 p0 c0 {2,D} {6,S} {16,S} -5 *2 C u0 p0 c0 {1,D} {7,S} {14,S} -6 C u0 p0 c0 {4,S} {7,D} {15,S} -7 *4 C u0 p0 c0 {3,S} {5,S} {6,D} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} +1 *3 C u0 p0 c0 {2,S} {7,S} {10,S} {11,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {12,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +4 *7 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} +5 *6 C u0 p0 c0 {4,S} {6,S} {17,S} {18,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {19,S} {20,S} +7 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +8 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +9 C u0 p0 c0 {7,S} {24,S} {25,S} {26,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} -C7H9-45 +C9H9-3 multiplicity 2 -1 *1 C u1 p0 c0 {7,S} {8,S} {9,S} -2 *2 C u0 p0 c0 {3,D} {5,S} {10,S} -3 *3 C u0 p0 c0 {2,D} {6,S} {12,S} -4 C u0 p0 c0 {5,D} {6,S} {11,S} -5 *5 C u0 p0 c0 {2,S} {4,D} {7,S} -6 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} -7 *4 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} +1 *1 C u1 p0 c0 {3,B} {8,B} +2 *3 C u0 p0 c0 {7,D} {10,S} {11,S} +3 C u0 p0 c0 {1,B} {4,B} {12,S} +4 C u0 p0 c0 {3,B} {5,B} {13,S} +5 C u0 p0 c0 {4,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {8,B} {15,S} +7 *2 C u0 p0 c0 {2,D} {9,S} {16,S} +8 *4 C u0 p0 c0 {1,B} {6,B} {9,S} +9 *5 C u0 p0 c0 {7,S} {8,S} {17,S} {18,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} - -C7H9-46 -multiplicity 2 -1 C u0 p0 c0 {3,D} {4,S} {8,S} -2 *2 C u1 p0 c0 {3,S} {7,S} {9,S} -3 *5 C u0 p0 c0 {1,D} {2,S} {5,S} -4 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} -5 *4 C u0 p0 c0 {3,S} {6,S} {12,S} {13,S} -6 *1 C u0 p0 c0 {5,S} {7,S} {14,S} {15,S} -7 *3 C u0 p0 c0 {2,S} {4,S} {6,S} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} -C7H7 +C7H11-4 multiplicity 2 -1 *1 C u1 p0 c0 {5,S} {6,S} {12,S} -2 C u0 p0 c0 {3,D} {7,S} {8,S} -3 C u0 p0 c0 {2,D} {4,S} {9,S} -4 *3 C u0 p0 c0 {3,S} {5,D} {10,S} -5 *2 C u0 p0 c0 {1,S} {4,D} {11,S} -6 C u0 p0 c0 {1,S} {7,D} {13,S} -7 C u0 p0 c0 {2,S} {6,D} {14,S} +1 *3 C u0 p0 c0 {5,S} {6,S} {10,S} {11,S} +2 *5 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +5 *2 C u1 p0 c0 {1,S} {2,S} {3,S} +6 *1 C u0 p0 c0 {1,S} {4,S} {7,D} +7 *4 C u0 p0 c0 {2,S} {6,D} {18,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {7,S} -C7H7-2 +C7H11-5 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,D} {8,S} -2 C u0 p0 c0 {1,S} {4,D} {9,S} -3 C u0 p0 c0 {1,D} {6,S} {10,S} -4 C u0 p0 c0 {2,D} {7,S} {11,S} -5 *2 C u1 p0 c0 {6,S} {7,S} {12,S} -6 *3 C u0 p0 c0 {3,S} {5,S} {7,S} {13,S} -7 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {14,S} +1 *5 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +2 *4 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +4 *2 C u0 p0 c0 {1,S} {3,S} {5,D} +5 *3 C u0 p0 c0 {4,D} {15,S} {16,S} +6 C u0 p0 c0 {7,D} {17,S} {18,S} +7 *1 C u1 p0 c0 {2,S} {6,D} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} -C7H9-47 +C7H11-6 multiplicity 2 -1 C u0 p0 c0 {5,D} {8,S} {9,S} -2 *1 C u1 p0 c0 {7,S} {10,S} {11,S} -3 *2 C u0 p0 c0 {4,D} {5,S} {12,S} -4 *3 C u0 p0 c0 {3,D} {7,S} {13,S} -5 *5 C u0 p0 c0 {1,D} {3,S} {6,S} -6 *6 C u0 p0 c0 {5,S} {7,S} {14,S} {15,S} -7 *4 C u0 p0 c0 {2,S} {4,S} {6,S} {16,S} +1 *5 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +3 *3 C u0 p0 c0 {5,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +6 *1 C u0 p0 c0 {2,S} {3,S} {7,D} +7 C u0 p0 c0 {6,D} {17,S} {18,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} -C7H9-48 +C7H9-5 multiplicity 2 -1 C u0 p0 c0 {3,D} {8,S} {9,S} -2 *2 C u1 p0 c0 {3,S} {6,S} {10,S} -3 *5 C u0 p0 c0 {1,D} {2,S} {4,S} -4 *6 C u0 p0 c0 {3,S} {7,S} {11,S} {12,S} -5 *1 C u0 p0 c0 {6,S} {7,S} {13,S} {14,S} -6 *3 C u0 p0 c0 {2,S} {5,S} {7,S} {15,S} -7 *4 C u0 p0 c0 {4,S} {5,S} {6,S} {16,S} +1 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +2 *4 C u0 p0 c0 {3,S} {7,S} {10,S} {11,S} +3 *2 C u0 p0 c0 {2,S} {4,D} {6,S} +4 *3 C u0 p0 c0 {1,S} {3,D} {12,S} +5 C u0 p0 c0 {1,S} {6,D} {13,S} +6 C u0 p0 c0 {3,S} {5,D} {14,S} +7 *1 C u1 p0 c0 {2,S} {15,S} {16,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C7H9-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {6,S} {9,S} +3 *3 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} +5 *2 C u1 p0 c0 {2,S} {3,S} {14,S} +6 C u0 p0 c0 {2,S} {7,D} {15,S} +7 C u0 p0 c0 {4,S} {6,D} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {7,S} -C7H9-49 +C7H9-3 multiplicity 2 -1 C u0 p0 c0 {3,D} {8,S} {9,S} -2 *2 C u1 p0 c0 {3,S} {6,S} {10,S} -3 *5 C u0 p0 c0 {1,D} {2,S} {4,S} -4 *4 C u0 p0 c0 {3,S} {7,S} {11,S} {12,S} -5 C u0 p0 c0 {6,S} {7,S} {13,S} {14,S} -6 *3 C u0 p0 c0 {2,S} {5,S} {7,S} {15,S} -7 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {16,S} +1 *3 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 *2 C u1 p0 c0 {1,S} {6,S} {12,S} +4 *4 C u0 p0 c0 {2,S} {5,D} {13,S} +5 *6 C u0 p0 c0 {4,D} {7,S} {14,S} +6 *5 C u0 p0 c0 {3,S} {7,D} {15,S} +7 *7 C u0 p0 c0 {5,S} {6,D} {16,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {7,S} -C7H9-50 +C7H11-2 multiplicity 2 -1 C u0 p0 c0 {5,D} {8,S} {9,S} -2 *2 C u0 p0 c0 {3,D} {5,S} {10,S} -3 *3 C u0 p0 c0 {2,D} {6,S} {11,S} -4 *1 C u1 p0 c0 {6,S} {7,S} {12,S} -5 *5 C u0 p0 c0 {1,D} {2,S} {7,S} -6 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} -7 *4 C u0 p0 c0 {4,S} {5,S} {15,S} {16,S} +1 *3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +3 *5 C u0 p0 c0 {5,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +6 *4 C u0 p0 c0 {2,S} {3,S} {7,D} +7 C u0 p0 c0 {6,D} {17,S} {18,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} -C7H7-3 +C7H11-3 multiplicity 2 -1 *1 C u1 p0 c0 {2,D} {8,S} -2 *4 C u0 p0 c0 {1,D} {7,S} {11,S} -3 *5 C u0 p0 c0 {4,S} {5,D} {9,S} -4 *2 C u0 p0 c0 {3,S} {6,D} {10,S} -5 *7 C u0 p0 c0 {3,D} {7,S} {12,S} -6 *3 C u0 p0 c0 {4,D} {7,S} {13,S} -7 *6 C u0 p0 c0 {2,S} {5,S} {6,S} {14,S} +1 *5 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {7,S} {13,S} {14,S} {15,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {6,D} +5 *4 C u0 p0 c0 {1,S} {7,D} {16,S} +6 *3 C u0 p0 c0 {4,D} {17,S} {18,S} +7 *1 C u1 p0 c0 {3,S} {5,D} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} C7H7-4 multiplicity 2 @@ -5209,299 +5301,207 @@ multiplicity 2 13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {7,S} -C7H7-5 -multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,D} {8,S} -2 *2 C u1 p0 c0 {1,S} {7,S} {9,S} -3 *4 C u0 p0 c0 {1,D} {6,S} {10,S} -4 C u0 p0 c0 {5,D} {6,S} {11,S} -5 C u0 p0 c0 {4,D} {7,S} {12,S} -6 *1 C u0 p0 c0 {3,S} {4,S} {7,S} {13,S} -7 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {14,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} - -C7H7-6 -multiplicity 2 -1 *1 C u1 p0 c0 {3,S} {5,S} {8,S} -2 *2 C u0 p0 c0 {4,S} {6,D} {9,S} -3 *4 C u0 p0 c0 {1,S} {4,D} {10,S} -4 *5 C u0 p0 c0 {2,S} {3,D} {11,S} -5 C u0 p0 c0 {1,S} {7,D} {12,S} -6 *3 C u0 p0 c0 {2,D} {7,S} {13,S} -7 C u0 p0 c0 {5,D} {6,S} {14,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} - -C7H7-7 -multiplicity 2 -1 *7 C u0 p0 c0 {2,D} {3,S} {10,S} -2 *5 C u0 p0 c0 {1,D} {4,S} {9,S} -3 *6 C u0 p0 c0 {1,S} {5,D} {8,S} -4 *2 C u1 p0 c0 {2,S} {7,S} {11,S} -5 *4 C u0 p0 c0 {3,D} {6,S} {7,S} -6 *1 C u0 p0 c0 {5,S} {7,S} {12,S} {13,S} -7 *3 C u0 p0 c0 {4,S} {5,S} {6,S} {14,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} - -C7H7-8 -multiplicity 2 -1 *1 C u1 p0 c0 {7,S} {8,S} {9,S} -2 *7 C u0 p0 c0 {3,D} {5,S} {12,S} -3 *5 C u0 p0 c0 {2,D} {4,S} {11,S} -4 *2 C u0 p0 c0 {3,S} {6,D} {13,S} -5 *6 C u0 p0 c0 {2,S} {7,D} {10,S} -6 *3 C u0 p0 c0 {4,D} {7,S} {14,S} -7 *4 C u0 p0 c0 {1,S} {5,D} {6,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {6,S} - -C4H5 -multiplicity 2 -1 *2 C u0 p0 c0 {2,D} {4,S} {5,S} -2 *3 C u0 p0 c0 {1,D} {6,S} {7,S} -3 C u0 p0 c0 {4,D} {8,S} {9,S} -4 *1 C u1 p0 c0 {1,S} {3,D} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} - -C4H5-2 -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 *1 C u0 p0 c0 {1,S} {3,S} {4,D} -3 *2 C u1 p0 c0 {1,S} {2,S} {7,S} -4 C u0 p0 c0 {2,D} {8,S} {9,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} - -C4H5-3 -multiplicity 2 -1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -2 *3 C u0 p0 c0 {4,D} {8,S} {9,S} -3 *1 C u1 p0 c0 {1,S} {4,D} -4 *2 C u0 p0 c0 {2,D} {3,D} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} - -C4H5-4 -multiplicity 2 -1 *3 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -3 *1 C u0 p0 c0 {1,S} {2,S} {4,D} -4 *2 C u1 p0 c0 {1,S} {3,D} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} - -C4H5-5 -multiplicity 2 -1 C u0 p0 c0 {3,D} {5,S} {6,S} -2 *2 C u1 p0 c0 {3,S} {4,S} {7,S} -3 *3 C u0 p0 c0 {1,D} {2,S} {4,S} -4 *1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} - -C4H5-6 -multiplicity 2 -1 *3 C u0 p0 c0 {2,D} {4,D} -2 C u0 p0 c0 {1,D} {5,S} {6,S} -3 *1 C u1 p0 c0 {4,S} {7,S} {8,S} -4 *2 C u0 p0 c0 {1,D} {3,S} {9,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} - -C4H5-7 -multiplicity 2 -1 *2 C u1 p0 c0 {2,D} {4,S} -2 *3 C u0 p0 c0 {1,D} {3,S} {4,S} -3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -4 *1 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} - -C4H5-8 +C7H7-5 multiplicity 2 -1 *2 C u0 p0 c0 {2,T} {3,S} -2 *3 C u0 p0 c0 {1,T} {4,S} -3 *1 C u1 p0 c0 {1,S} {5,S} {6,S} -4 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} +1 *5 C u0 p0 c0 {2,S} {3,D} {8,S} +2 *2 C u1 p0 c0 {1,S} {7,S} {9,S} +3 *4 C u0 p0 c0 {1,D} {6,S} {10,S} +4 C u0 p0 c0 {5,D} {6,S} {11,S} +5 C u0 p0 c0 {4,D} {7,S} {12,S} +6 *1 C u0 p0 c0 {3,S} {4,S} {7,S} {13,S} +7 *3 C u0 p0 c0 {2,S} {5,S} {6,S} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} -C7H7-9 +C7H7-6 multiplicity 2 -1 *1 C u1 p0 c0 {2,D} {7,S} -2 *4 C u0 p0 c0 {1,D} {3,S} {8,S} -3 *6 C u0 p0 c0 {2,S} {4,D} {11,S} -4 *5 C u0 p0 c0 {3,D} {5,S} {10,S} -5 *2 C u0 p0 c0 {4,S} {6,D} {9,S} -6 *3 C u0 p0 c0 {5,D} {7,S} {12,S} -7 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {7,S} +1 *1 C u1 p0 c0 {3,S} {5,S} {8,S} +2 *2 C u0 p0 c0 {4,S} {6,D} {9,S} +3 *4 C u0 p0 c0 {1,S} {4,D} {10,S} +4 *5 C u0 p0 c0 {2,S} {3,D} {11,S} +5 C u0 p0 c0 {1,S} {7,D} {12,S} +6 *3 C u0 p0 c0 {2,D} {7,S} {13,S} +7 C u0 p0 c0 {5,D} {6,S} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {7,S} -C7H7-10 +C7H7-7 multiplicity 2 -1 *6 C u0 p0 c0 {2,D} {3,S} {9,S} -2 *5 C u0 p0 c0 {1,D} {4,S} {8,S} -3 *4 C u0 p0 c0 {1,S} {5,D} {10,S} +1 *7 C u0 p0 c0 {2,D} {3,S} {10,S} +2 *5 C u0 p0 c0 {1,D} {4,S} {9,S} +3 *6 C u0 p0 c0 {1,S} {5,D} {8,S} 4 *2 C u1 p0 c0 {2,S} {7,S} {11,S} -5 *1 C u0 p0 c0 {3,D} {6,S} {7,S} -6 C u0 p0 c0 {5,S} {7,S} {12,S} {13,S} +5 *4 C u0 p0 c0 {3,D} {6,S} {7,S} +6 *1 C u0 p0 c0 {5,S} {7,S} {12,S} {13,S} 7 *3 C u0 p0 c0 {4,S} {5,S} {6,S} {14,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {6,S} 13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {7,S} -C7H7-11 +C6H7-10 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,D} {9,S} -2 C u0 p0 c0 {1,S} {4,D} {8,S} -3 C u0 p0 c0 {1,D} {5,S} {10,S} -4 C u0 p0 c0 {2,D} {7,S} {11,S} -5 *2 C u1 p0 c0 {3,S} {6,S} {7,S} -6 *1 C u0 p0 c0 {5,S} {7,S} {12,S} {13,S} -7 *3 C u0 p0 c0 {4,S} {5,S} {6,S} {14,S} -8 H u0 p0 c0 {2,S} +1 *5 C u0 p0 c0 {2,D} {3,S} {9,S} +2 *4 C u0 p0 c0 {1,D} {4,S} {7,S} +3 *2 C u0 p0 c0 {1,S} {5,D} {8,S} +4 *1 C u1 p0 c0 {2,S} {6,S} {11,S} +5 *3 C u0 p0 c0 {3,D} {6,S} {10,S} +6 C u0 p0 c0 {4,S} {5,S} {12,S} {13,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {6,S} 13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -C7H7-12 +1-methylcyclopentyl multiplicity 2 -1 *1 C u1 p0 c0 {7,S} {8,S} {9,S} -2 C u0 p0 c0 {3,S} {5,D} {11,S} -3 C u0 p0 c0 {2,S} {4,D} {10,S} -4 C u0 p0 c0 {3,D} {6,S} {13,S} -5 C u0 p0 c0 {2,D} {7,S} {12,S} -6 *3 C u0 p0 c0 {4,S} {7,D} {14,S} -7 *2 C u0 p0 c0 {1,S} {5,S} {6,D} +1 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} +6 *1 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} -C7H7-13 +C7H9-9 multiplicity 2 -1 C u0 p0 c0 {7,D} {8,S} {9,S} -2 *2 C u0 p0 c0 {3,S} {6,D} {11,S} -3 *5 C u0 p0 c0 {2,S} {4,D} {12,S} -4 *4 C u0 p0 c0 {3,D} {5,S} {13,S} -5 *1 C u1 p0 c0 {4,S} {7,S} {14,S} -6 *3 C u0 p0 c0 {2,D} {7,S} {10,S} -7 C u0 p0 c0 {1,D} {5,S} {6,S} +1 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +2 *5 C u0 p0 c0 {3,S} {4,S} {5,D} +3 *2 C u0 p0 c0 {2,S} {6,D} {11,S} +4 *4 C u0 p0 c0 {2,S} {7,D} {12,S} +5 C u0 p0 c0 {2,D} {13,S} {14,S} +6 *3 C u0 p0 c0 {3,D} {15,S} {16,S} +7 *1 C u1 p0 c0 {1,S} {4,D} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} -C7H7-14 +C_CCC(C)(C)CJ multiplicity 2 -1 C u0 p0 c0 {5,D} {8,S} {9,S} -2 *5 C u0 p0 c0 {3,S} {4,D} {10,S} -3 *2 C u1 p0 c0 {2,S} {7,S} {11,S} -4 *4 C u0 p0 c0 {2,D} {6,S} {12,S} -5 C u0 p0 c0 {1,D} {6,S} {7,S} -6 *1 C u0 p0 c0 {4,S} {5,S} {7,S} {14,S} -7 *3 C u0 p0 c0 {3,S} {5,S} {6,S} {13,S} +1 *3 C u0 p0 c0 {2,D} {8,S} {9,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {10,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +4 *4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +7 *1 C u1 p0 c0 {4,S} {19,S} {20,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +cyclohexyl +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {9,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +4 *6 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} +6 *1 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C7H9-26 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,D} {8,S} +2 C u0 p0 c0 {1,S} {4,D} {9,S} +3 *2 C u0 p0 c0 {1,D} {6,S} {10,S} +4 C u0 p0 c0 {2,D} {7,S} {11,S} +5 *1 C u1 p0 c0 {6,S} {7,S} {12,S} +6 *4 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +7 C u0 p0 c0 {4,S} {5,S} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} -C7H7-15 +C_CC(C)CCCJ multiplicity 2 -1 C u0 p0 c0 {5,D} {8,S} {9,S} -2 *5 C u0 p0 c0 {3,S} {4,D} {10,S} -3 *2 C u1 p0 c0 {2,S} {7,S} {12,S} -4 *6 C u0 p0 c0 {2,D} {6,S} {11,S} -5 *1 C u0 p0 c0 {1,D} {6,S} {7,S} -6 *4 C u0 p0 c0 {4,S} {5,S} {7,S} {13,S} -7 *3 C u0 p0 c0 {3,S} {5,S} {6,S} {14,S} +1 *3 C u0 p0 c0 {2,D} {8,S} {9,S} +2 *2 C u0 p0 c0 {1,D} {3,S} {10,S} +3 *5 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +4 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +5 *6 C u0 p0 c0 {3,S} {6,S} {15,S} {16,S} +6 *4 C u0 p0 c0 {5,S} {7,S} {17,S} {18,S} +7 *1 C u1 p0 c0 {6,S} {19,S} {20,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} -C7H7-16 +C7H7-2 multiplicity 2 -1 *1 C u1 p0 c0 {2,D} {7,S} -2 C u0 p0 c0 {1,D} {8,S} {9,S} -3 *5 C u0 p0 c0 {4,S} {5,D} {10,S} -4 *2 C u0 p0 c0 {3,S} {6,D} {11,S} -5 *6 C u0 p0 c0 {3,D} {7,S} {12,S} -6 *3 C u0 p0 c0 {4,D} {7,S} {13,S} -7 *4 C u0 p0 c0 {1,S} {5,S} {6,S} {14,S} -8 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {2,S} {3,D} {8,S} +2 C u0 p0 c0 {1,S} {4,D} {9,S} +3 C u0 p0 c0 {1,D} {6,S} {10,S} +4 C u0 p0 c0 {2,D} {7,S} {11,S} +5 *2 C u1 p0 c0 {6,S} {7,S} {12,S} +6 *3 C u0 p0 c0 {3,S} {5,S} {7,S} {13,S} +7 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {14,S} +8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} diff --git a/input/kinetics/families/Intra_R_Add_Endocyclic/training/reactions.py b/input/kinetics/families/Intra_R_Add_Endocyclic/training/reactions.py index 0bfa844717..aff63b82a3 100755 --- a/input/kinetics/families/Intra_R_Add_Endocyclic/training/reactions.py +++ b/input/kinetics/families/Intra_R_Add_Endocyclic/training/reactions.py @@ -7,14 +7,12 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ - - entry( - index = 1, + index = 0, label = "C7H9 <=> C7H9-2", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(1.8e+10, 's^-1'), n=0.51, Ea=(30.3, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -23,11 +21,11 @@ ) entry( - index = 2, + index = 1, label = "C7H9-3 <=> C7H9-4", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(2.03e+10, 's^-1'), n=1.1, Ea=(37, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -36,11 +34,11 @@ ) entry( - index = 3, + index = 2, label = "C7H9-5 <=> C7H9-6", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(1.39e+11, 's^-1'), n=0.26, Ea=(26.1, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -48,14 +46,12 @@ """, ) - - entry( - index = 4, + index = 3, label = "C6H9 <=> C6H9-2", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(1.12e+09, 's^-1'), n=0.63, Ea=(27.4, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C3""", longDesc = u""" @@ -64,11 +60,11 @@ ) entry( - index = 5, + index = 4, label = "C7H11 <=> C7H11-2", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(1.71e+11, 's^-1'), n=0.2, Ea=(27.5, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C3""", longDesc = u""" @@ -77,11 +73,11 @@ ) entry( - index = 6, + index = 5, label = "C6H9-3 <=> C6H9-4", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(2.53e+07, 's^-1'), n=1.05, Ea=(9.1, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C3""", longDesc = u""" @@ -90,11 +86,11 @@ ) entry( - index = 7, + index = 6, label = "C7H11-3 <=> C7H11-4", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(9.6e+10, 's^-1'), n=0.2, Ea=(9.3, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C3""", longDesc = u""" @@ -103,11 +99,11 @@ ) entry( - index = 8, + index = 7, label = "C6H9-5 <=> C6H9-6", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(9.47e+07, 's^-1'), n=0.85, Ea=(10.4, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C3""", longDesc = u""" @@ -116,11 +112,11 @@ ) entry( - index = 9, + index = 8, label = "C7H11-5 <=> C7H11-6", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(1.6e+11, 's^-1'), n=0.27, Ea=(10.3, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C3""", longDesc = u""" @@ -129,11 +125,11 @@ ) entry( - index = 10, + index = 9, label = "C5H7 <=> C5H7-2", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(1.29e+09, 's^-1'), n=0.62, Ea=(9.1, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C3""", longDesc = u""" @@ -142,11 +138,11 @@ ) entry( - index = 11, + index = 10, label = "C5H5 <=> C5H5-2", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(2.88e+10, 's^-1'), n=0.31, Ea=(12.1, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C3""", longDesc = u""" @@ -155,11 +151,11 @@ ) entry( - index = 12, + index = 11, label = "C6H7 <=> C6H7-2", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(3.05e+11, 's^-1'), n=0.12, Ea=(12.6, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C3""", longDesc = u""" @@ -168,11 +164,11 @@ ) entry( - index = 13, + index = 12, label = "C6H7-3 <=> C6H7-4", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(4.8e+11, 's^-1'), n=0.1, Ea=(11.8, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C3""", longDesc = u""" @@ -181,11 +177,11 @@ ) entry( - index = 14, + index = 13, label = "C6H7-5 <=> C6H7-6", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(3.47e+11, 's^-1'), n=0.15, Ea=(14, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C3""", longDesc = u""" @@ -194,25 +190,25 @@ ) entry( - index = 15, + index = 14, label = "C_CCCJ <=> cyclobutyl", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius( - A = (6.60e+07, 's^-1'), + A = (6.6e+07, 's^-1'), n = 1.08, Ea = (30.4, 'kcal/mol', '+|-', 1), T0 = (1, 'K'), ), reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", ), - rank = 3, referenceType = "theory", + rank = 5, shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", longDesc = u""" @@ -223,9 +219,9 @@ ) entry( - index = 16, + index = 15, label = "C_CCCJC <=> 3-methylcyclobutyl", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius( A = (1.02e+07, 's^-1'), n = 1.34, @@ -233,15 +229,15 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", ), - rank = 3, referenceType = "theory", + rank = 5, shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", longDesc = u""" @@ -252,25 +248,25 @@ ) entry( - index = 17, + index = 16, label = "C_CCCJCC <=> 3-ethylcyclobutyl", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius( - A = (1.00e+07, 's^-1'), + A = (1e+07, 's^-1'), n = 1.34, Ea = (29.4, 'kcal/mol', '+|-', 1), T0 = (1, 'K'), ), reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", ), - rank = 3, referenceType = "theory", + rank = 5, shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", longDesc = u""" @@ -281,9 +277,9 @@ ) entry( - index = 18, + index = 17, label = "CC_CCCJ <=> 2-methylcyclobutyl", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius( A = (1.61e+08, 's^-1'), n = 0.96, @@ -291,15 +287,15 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", ), - rank = 3, referenceType = "theory", + rank = 5, shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", longDesc = u""" @@ -310,9 +306,9 @@ ) entry( - index = 19, + index = 18, label = "C_CC(C)CJ <=> 2-methylcyclobutyl", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius( A = (2.01e+08, 's^-1'), n = 1.02, @@ -320,15 +316,15 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", ), - rank = 3, referenceType = "theory", + rank = 5, shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", longDesc = u""" @@ -339,25 +335,25 @@ ) entry( - index = 20, + index = 19, label = "C_C(C)CCJ <=> 1-methylcyclobutyl", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius( A = (3.82e+08, 's^-1'), n = 0.91, - Ea = (30.0, 'kcal/mol', '+|-', 1), + Ea = (30, 'kcal/mol', '+|-', 1), T0 = (1, 'K'), ), reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", ), - rank = 3, referenceType = "theory", + rank = 5, shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", longDesc = u""" @@ -368,9 +364,9 @@ ) entry( - index = 21, + index = 20, label = "C_CC(C)(C)CJ <=> 2,2-dimethylcyclobutyl", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius( A = (2.41e+08, 's^-1'), n = 0.96, @@ -378,15 +374,15 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", ), - rank = 3, referenceType = "theory", + rank = 5, shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", longDesc = u""" @@ -397,9 +393,9 @@ ) entry( - index = 22, + index = 21, label = "C_CCCJ(C)C <=> 3,3-dimethylcyclobutyl", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius( A = (2.02e+06, 's^-1'), n = 1.58, @@ -407,15 +403,15 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", ), - rank = 3, referenceType = "theory", + rank = 5, shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", longDesc = u""" @@ -426,9 +422,9 @@ ) entry( - index = 23, + index = 22, label = "C_C(C)CCJC <=> 1,3-dimethylcyclobutyl", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius( A = (2.71e+08, 's^-1'), n = 0.99, @@ -436,15 +432,15 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", ), - rank = 3, referenceType = "theory", + rank = 5, shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", longDesc = u""" @@ -455,9 +451,9 @@ ) entry( - index = 24, + index = 23, label = "CC(C)_CCCJ <=> 2,2-dimethylcyclobutyl", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius( A = (1.15e+07, 's^-1'), n = 1.24, @@ -465,15 +461,15 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", ), - rank = 3, referenceType = "theory", + rank = 5, shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", longDesc = u""" @@ -484,9 +480,9 @@ ) entry( - index = 25, + index = 24, label = "C_CCCCJ <=> cyclopentyl", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius( A = (1.65e+07, 's^-1'), n = 1.02, @@ -494,15 +490,15 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", ), - rank = 3, referenceType = "theory", + rank = 5, shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", longDesc = u""" @@ -513,9 +509,9 @@ ) entry( - index = 26, + index = 25, label = "C_CCCCJC <=> 3-methylcyclopentyl", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius( A = (4.64e+06, 's^-1'), n = 1.15, @@ -523,15 +519,15 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", ), - rank = 3, referenceType = "theory", + rank = 5, shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", longDesc = u""" @@ -542,9 +538,9 @@ ) entry( - index = 27, + index = 26, label = "C_CCCCJ(C)C <=> 3,3-dimethylcyclopentyl", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius( A = (1.07e+06, 's^-1'), n = 1.38, @@ -552,15 +548,15 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", ), - rank = 3, referenceType = "theory", + rank = 5, shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", longDesc = u""" @@ -571,9 +567,9 @@ ) entry( - index = 28, + index = 27, label = "CC_CCCCJ <=> 2-methylcyclopentyl", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius( A = (2.94e+07, 's^-1'), n = 0.93, @@ -581,15 +577,15 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", ), - rank = 3, referenceType = "theory", + rank = 5, shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", longDesc = u""" @@ -600,9 +596,9 @@ ) entry( - index = 29, + index = 28, label = "C_CCC(C)CJ <=> 3-methylcyclopentyl", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius( A = (6.65e+07, 's^-1'), n = 0.83, @@ -610,15 +606,15 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", ), - rank = 3, referenceType = "theory", + rank = 5, shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", longDesc = u""" @@ -629,9 +625,9 @@ ) entry( - index = 30, + index = 29, label = "C_CC(C)CCJ <=> 2-methylcyclopentyl", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius( A = (7.25e+07, 's^-1'), n = 0.83, @@ -639,15 +635,15 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", ), - rank = 3, referenceType = "theory", + rank = 5, shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", longDesc = u""" @@ -658,25 +654,25 @@ ) entry( - index = 31, + index = 30, label = "C_C(C)CCCJ <=> 1-methylcyclopentyl", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius( A = (2.23e+07, 's^-1'), - n = 1.00, + n = 1, Ea = (13.5, 'kcal/mol', '+|-', 1), T0 = (1, 'K'), ), reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", ), - rank = 3, referenceType = "theory", + rank = 5, shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", longDesc = u""" @@ -687,9 +683,9 @@ ) entry( - index = 32, + index = 31, label = "C_CCC(C)(C)CJ <=> 3,3-dimethylcyclopentyl", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius( A = (1.38e+08, 's^-1'), n = 0.75, @@ -697,15 +693,15 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", ), - rank = 3, referenceType = "theory", + rank = 5, shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", longDesc = u""" @@ -716,25 +712,25 @@ ) entry( - index = 33, + index = 32, label = "C_CC(C)(C)CCJ <=> 2,2-dimethylcyclopentyl", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius( - A = (1.60e+08, 's^-1'), + A = (1.6e+08, 's^-1'), n = 0.76, Ea = (13.4, 'kcal/mol', '+|-', 1), T0 = (1, 'K'), ), reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", ), - rank = 3, referenceType = "theory", + rank = 5, shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", longDesc = u""" @@ -745,25 +741,25 @@ ) entry( - index = 34, + index = 33, label = "CC(C)_CCCCJ <=> 2,2-dimethylcyclopentyl", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius( - A = (4.90e+06, 's^-1'), + A = (4.9e+06, 's^-1'), n = 1.13, Ea = (15.6, 'kcal/mol', '+|-', 1), T0 = (1, 'K'), ), reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", ), - rank = 3, referenceType = "theory", + rank = 5, shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", longDesc = u""" @@ -774,9 +770,9 @@ ) entry( - index = 35, + index = 34, label = "C_CCCCCJ <=> cyclohexyl", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius( A = (1.25e+06, 's^-1'), n = 1.08, @@ -784,15 +780,15 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", ), - rank = 3, referenceType = "theory", + rank = 5, shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", longDesc = u""" @@ -803,25 +799,25 @@ ) entry( - index = 36, + index = 35, label = "C_CCCCCJC <=> 3-methylcyclohexyl", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius( - A = (4.87e+05, 's^-1'), + A = (487000, 's^-1'), n = 1.17, Ea = (6.3, 'kcal/mol', '+|-', 1), T0 = (1, 'K'), ), reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", ), - rank = 3, referenceType = "theory", + rank = 5, shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", longDesc = u""" @@ -832,25 +828,25 @@ ) entry( - index = 37, + index = 36, label = "C_CCCCCJ(C)C <=> 3,3-dimethylcyclohexyl", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius( - A = (3.30e+04, 's^-1'), + A = (33000, 's^-1'), n = 1.42, Ea = (4.7, 'kcal/mol', '+|-', 1), T0 = (1, 'K'), ), reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", ), - rank = 3, referenceType = "theory", + rank = 5, shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", longDesc = u""" @@ -861,9 +857,9 @@ ) entry( - index = 38, + index = 37, label = "CC_CCCCCJ <=> 2-methylcyclohexyl", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius( A = (1.26e+06, 's^-1'), n = 1.02, @@ -871,15 +867,15 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", ), - rank = 3, referenceType = "theory", + rank = 5, shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", longDesc = u""" @@ -890,9 +886,9 @@ ) entry( - index = 39, + index = 38, label = "C_CCCC(C)CJ <=> 4-methylcyclohexyl", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius( A = (2.01e+06, 's^-1'), n = 1.05, @@ -900,15 +896,15 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", ), - rank = 3, referenceType = "theory", + rank = 5, shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", longDesc = u""" @@ -919,9 +915,9 @@ ) entry( - index = 40, + index = 39, label = "C_CCC(C)CCJ <=> 3-methylcyclohexyl", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius( A = (7.32e+06, 's^-1'), n = 0.84, @@ -929,15 +925,15 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", ), - rank = 3, referenceType = "theory", + rank = 5, shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", longDesc = u""" @@ -948,9 +944,9 @@ ) entry( - index = 41, + index = 40, label = "C_CC(C)CCCJ <=> 2-methylcyclohexyl", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius( A = (1.24e+07, 's^-1'), n = 0.79, @@ -958,15 +954,15 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", ), - rank = 3, referenceType = "theory", + rank = 5, shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", longDesc = u""" @@ -977,9 +973,9 @@ ) entry( - index = 42, + index = 41, label = "C_C(C)CCCCJ <=> 1-methylcyclohexyl", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius( A = (1.46e+06, 's^-1'), n = 1.02, @@ -987,15 +983,15 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", ), - rank = 3, referenceType = "theory", + rank = 5, shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", longDesc = u""" @@ -1006,9 +1002,9 @@ ) entry( - index = 43, + index = 42, label = "C_CCCC(C)(C)CJ <=> 4,4-dimethylcyclohexyl", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius( A = (1.19e+07, 's^-1'), n = 0.78, @@ -1016,15 +1012,15 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", ), - rank = 3, referenceType = "theory", + rank = 5, shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", longDesc = u""" @@ -1035,25 +1031,25 @@ ) entry( - index = 44, + index = 43, label = "C_CCC(C)(C)CCJ <=> 3,3-dimethylcyclohexyl", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius( - A = (3.50e+07, 's^-1'), - n = 0.70, + A = (3.5e+07, 's^-1'), + n = 0.7, Ea = (6.3, 'kcal/mol', '+|-', 1), T0 = (1, 'K'), ), reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", ), - rank = 3, referenceType = "theory", + rank = 5, shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", longDesc = u""" @@ -1064,9 +1060,9 @@ ) entry( - index = 45, + index = 44, label = "C_CC(C)(C)CCCJ <=> 2,2-dimethylcyclohexyl", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius( A = (5.85e+07, 's^-1'), n = 0.63, @@ -1074,15 +1070,15 @@ T0 = (1, 'K'), ), reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", ), - rank = 3, referenceType = "theory", + rank = 5, shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", longDesc = u""" @@ -1093,25 +1089,25 @@ ) entry( - index = 46, + index = 45, label = "CC(C)_CCCCCJ <=> 2,2-dimethylcyclohexyl", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius( - A = (3.44e+05, 's^-1'), - n = 1.10, + A = (344000, 's^-1'), + n = 1.1, Ea = (7.7, 'kcal/mol', '+|-', 1), T0 = (1, 'K'), ), reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", ), - rank = 3, referenceType = "theory", + rank = 5, shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", longDesc = u""" @@ -1122,25 +1118,25 @@ ) entry( - index = 47, + index = 46, label = "C_CCCCCCJ <=> cycloheptyl", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius( - A = (1.14e+05, 's^-1'), - n = 1.20, + A = (114000, 's^-1'), + n = 1.2, Ea = (6.5, 'kcal/mol', '+|-', 1), T0 = (1, 'K'), ), reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", ), - rank = 3, referenceType = "theory", + rank = 5, shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", longDesc = u""" @@ -1151,25 +1147,25 @@ ) entry( - index = 48, + index = 47, label = "C_CCCCCCJC <=> 3-methylcycloheptyl", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius( - A = (2.11e+04, 's^-1'), + A = (21100, 's^-1'), n = 1.34, Ea = (6.4, 'kcal/mol', '+|-', 1), T0 = (1, 'K'), ), reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", ), - rank = 3, referenceType = "theory", + rank = 5, shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", longDesc = u""" @@ -1180,25 +1176,20 @@ ) entry( - index = 49, + index = 48, label = "C_CCCCCCJ(C)C <=> 3,3-dimethylcycloheptyl", - degeneracy = 1, - kinetics = Arrhenius( - A = (5.54e+02, 's^-1'), - n = 1.66, - Ea = (4.9, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - ), + degeneracy = 1.0, + kinetics = Arrhenius(A=(554, 's^-1'), n=1.66, Ea=(4.9, 'kcal/mol', '+|-', 1), T0=(1, 'K')), reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", ), - rank = 3, referenceType = "theory", + rank = 5, shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", longDesc = u""" @@ -1209,25 +1200,25 @@ ) entry( - index = 50, + index = 49, label = "CC_CCCCCCJ <=> 2-methylcycloheptyl", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius( - A = (1.10e+05, 's^-1'), + A = (110000, 's^-1'), n = 1.18, Ea = (6.5, 'kcal/mol', '+|-', 1), T0 = (1, 'K'), ), reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", ), - rank = 3, referenceType = "theory", + rank = 5, shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", longDesc = u""" @@ -1238,25 +1229,25 @@ ) entry( - index = 51, + index = 50, label = "C_C(C)CCCCCJ <=> 1-methylcycloheptyl", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius( - A = (1.85e+05, 's^-1'), + A = (185000, 's^-1'), n = 1.07, Ea = (6.4, 'kcal/mol', '+|-', 1), T0 = (1, 'K'), ), reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", ), - rank = 3, referenceType = "theory", + rank = 5, shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", longDesc = u""" @@ -1267,25 +1258,25 @@ ) entry( - index = 52, + index = 51, label = "CC(C)_CCCCCCJ <=> 2,2-dimethylcycloheptyl", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius( - A = (1.22e+04, 's^-1'), + A = (12200, 's^-1'), n = 1.36, Ea = (8.5, 'kcal/mol', '+|-', 1), T0 = (1, 'K'), ), reference = Article( - authors = ["K. Wang", "S. Villano", "A. Dean"], - title = u'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', - journal = "J. Phys. Chem. A", - volume = "119(28)", - pages = """7205-7221""", - year = "2015", + authors = ["'K. Wang'", "'S. Villano'", "'A. Dean'"], + title = 'Reactivity-Structure-Based Rate Estimation Rules for Alkyl Radical H Atom Shift and Alkenyl Radical Cycloaddition Reactions', + journal = "'J. Phys. Chem. A'", + volume = "'119(28)'", + pages = """'7205-7221'""", + year = "'2015'", ), - rank = 3, referenceType = "theory", + rank = 5, shortDesc = u"""CBS-QB3 calculation with 1-d rotor treatment at B3LYP/631G(d)""", longDesc = u""" @@ -1296,21 +1287,20 @@ ) entry( - index = 53, + index = 52, label = "C10H11 <=> C10H11-2", degeneracy = 2.0, kinetics = Arrhenius(A=(324000, 's^-1'), n=1.64, Ea=(110.61, 'kJ/mol'), T0=(1, 'K')), - rank = 4, reference = Article( - authors = ['H. Ismail', 'J. Park', 'B. M. Wong', 'W. H. Green', 'M. C. Lin'], - title = u'A theoretical and experimental kinetic study of phenyl radical addition to butadiene', - journal = 'Proceedings of the Combustion Institute', - volume = '30(1)', - pages = '1049-1056', - year = '2005', + authors = ["'H. Ismail'", "'J. Park'", "'B. M. Wong'", "'W. H. Green'", "'M. C. Lin'"], + title = 'A theoretical and experimental kinetic study of phenyl radical addition to butadiene', + journal = "'Proceedings of the Combustion Institute'", + volume = "'30(1)'", + pages = """'1049-1056'""", + year = "'2005'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 9, longDesc = u""" Calculations done at B3LYP/6-31G(d,p) level of theory @@ -1320,21 +1310,20 @@ ) entry( - index = 54, + index = 53, label = "C10H9 <=> C10H9-2", degeneracy = 1.0, kinetics = Arrhenius(A=(4.57e+10, 's^-1'), n=0.43, Ea=(1.924, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. M. Mebel', 'Y. Georgievskii', 'A. W. Jasper', 'S. J. Klippenstein'], - title = u'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', - journal = 'Faraday Discussions', - volume = '195(0)', - pages = '637-670', - year = '2016', + authors = ["'A. M. Mebel'", "'Y. Georgievskii'", "'A. W. Jasper'", "'S. J. Klippenstein'"], + title = 'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', + journal = "'Faraday Discussions'", + volume = "'195(0)'", + pages = """'637-670'""", + year = "'2016'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory @@ -1344,21 +1333,20 @@ ) entry( - index = 55, + index = 54, label = "C10H9-3 <=> C10H9-4", degeneracy = 1.0, kinetics = Arrhenius(A=(2.588e+10, 's^-1'), n=0.535, Ea=(9.58, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. M. Mebel', 'Y. Georgievskii', 'A. W. Jasper', 'S. J. Klippenstein'], - title = u'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', - journal = 'Faraday Discussions', - volume = '195(0)', - pages = '637-670', - year = '2016', + authors = ["'A. M. Mebel'", "'Y. Georgievskii'", "'A. W. Jasper'", "'S. J. Klippenstein'"], + title = 'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', + journal = "'Faraday Discussions'", + volume = "'195(0)'", + pages = """'637-670'""", + year = "'2016'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory @@ -1368,21 +1356,20 @@ ) entry( - index = 56, + index = 55, label = "C10H9-5 <=> C10H9-6", degeneracy = 1.0, kinetics = Arrhenius(A=(4.53e+12, 's^-1'), n=0.189, Ea=(29.234, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. M. Mebel', 'Y. Georgievskii', 'A. W. Jasper', 'S. J. Klippenstein'], - title = u'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', - journal = 'Faraday Discussions', - volume = '195(0)', - pages = '637-670', - year = '2016', + authors = ["'A. M. Mebel'", "'Y. Georgievskii'", "'A. W. Jasper'", "'S. J. Klippenstein'"], + title = 'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', + journal = "'Faraday Discussions'", + volume = "'195(0)'", + pages = """'637-670'""", + year = "'2016'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory @@ -1392,21 +1379,20 @@ ) entry( - index = 57, + index = 56, label = "C10H9-7 <=> C10H9-8", degeneracy = 1.0, kinetics = Arrhenius(A=(3.017e+13, 's^-1'), n=0.272, Ea=(49.677, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. M. Mebel', 'Y. Georgievskii', 'A. W. Jasper', 'S. J. Klippenstein'], - title = u'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', - journal = 'Faraday Discussions', - volume = '195(0)', - pages = '637-670', - year = '2016', + authors = ["'A. M. Mebel'", "'Y. Georgievskii'", "'A. W. Jasper'", "'S. J. Klippenstein'"], + title = 'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', + journal = "'Faraday Discussions'", + volume = "'195(0)'", + pages = """'637-670'""", + year = "'2016'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory @@ -1416,21 +1402,20 @@ ) entry( - index = 58, + index = 57, label = "C10H9-9 <=> C10H9-10", degeneracy = 1.0, kinetics = Arrhenius(A=(2.69e+10, 's^-1'), n=0.239, Ea=(33.778, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. M. Mebel', 'Y. Georgievskii', 'A. W. Jasper', 'S. J. Klippenstein'], - title = u'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', - journal = 'Faraday Discussions', - volume = '195(0)', - pages = '637-670', - year = '2016', + authors = ["'A. M. Mebel'", "'Y. Georgievskii'", "'A. W. Jasper'", "'S. J. Klippenstein'"], + title = 'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', + journal = "'Faraday Discussions'", + volume = "'195(0)'", + pages = """'637-670'""", + year = "'2016'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory @@ -1440,21 +1425,20 @@ ) entry( - index = 59, + index = 58, label = "C10H9-11 <=> C10H9-12", degeneracy = 1.0, kinetics = Arrhenius(A=(3.279e+13, 's^-1'), n=0.395, Ea=(53.699, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. M. Mebel', 'Y. Georgievskii', 'A. W. Jasper', 'S. J. Klippenstein'], - title = u'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', - journal = 'Faraday Discussions', - volume = '195(0)', - pages = '637-670', - year = '2016', + authors = ["'A. M. Mebel'", "'Y. Georgievskii'", "'A. W. Jasper'", "'S. J. Klippenstein'"], + title = 'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', + journal = "'Faraday Discussions'", + volume = "'195(0)'", + pages = """'637-670'""", + year = "'2016'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory @@ -1464,21 +1448,20 @@ ) entry( - index = 60, + index = 59, label = "C10H9-13 <=> C10H9-14", degeneracy = 1.0, kinetics = Arrhenius(A=(9.161e+12, 's^-1'), n=0.277, Ea=(28.025, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. M. Mebel', 'Y. Georgievskii', 'A. W. Jasper', 'S. J. Klippenstein'], - title = u'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', - journal = 'Faraday Discussions', - volume = '195(0)', - pages = '637-670', - year = '2016', + authors = ["'A. M. Mebel'", "'Y. Georgievskii'", "'A. W. Jasper'", "'S. J. Klippenstein'"], + title = 'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', + journal = "'Faraday Discussions'", + volume = "'195(0)'", + pages = """'637-670'""", + year = "'2016'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory @@ -1488,21 +1471,20 @@ ) entry( - index = 61, + index = 60, label = "C10H9-15 <=> C10H9-16", degeneracy = 1.0, kinetics = Arrhenius(A=(3.473e+12, 's^-1'), n=0.247, Ea=(55.262, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. M. Mebel', 'Y. Georgievskii', 'A. W. Jasper', 'S. J. Klippenstein'], - title = u'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', - journal = 'Faraday Discussions', - volume = '195(0)', - pages = '637-670', - year = '2016', + authors = ["'A. M. Mebel'", "'Y. Georgievskii'", "'A. W. Jasper'", "'S. J. Klippenstein'"], + title = 'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', + journal = "'Faraday Discussions'", + volume = "'195(0)'", + pages = """'637-670'""", + year = "'2016'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory @@ -1512,11 +1494,11 @@ ) entry( - index = 62, + index = 61, label = "C10H9-17 <=> C10H9-18", degeneracy = 1.0, kinetics = Arrhenius(A=(6.748e+10, 's^-1'), n=0.262, Ea=(19.926, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", longDesc = u""" @@ -1527,21 +1509,20 @@ ) entry( - index = 63, + index = 62, label = "C10H9-19 <=> C10H9-20", degeneracy = 1.0, kinetics = Arrhenius(A=(3.998e+12, 's^-1'), n=0.237, Ea=(16.277, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. M. Mebel', 'Y. Georgievskii', 'A. W. Jasper', 'S. J. Klippenstein'], - title = u'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', - journal = 'Faraday Discussions', - volume = '195(0)', - pages = '637-670', - year = '2016', + authors = ["'A. M. Mebel'", "'Y. Georgievskii'", "'A. W. Jasper'", "'S. J. Klippenstein'"], + title = 'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', + journal = "'Faraday Discussions'", + volume = "'195(0)'", + pages = """'637-670'""", + year = "'2016'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory @@ -1551,12 +1532,11 @@ ) entry( - index = 64, + index = 63, label = "C10H7 <=> C10H7-2", degeneracy = 1.0, kinetics = Arrhenius(A=(2.992e+11, 's^-1'), n=0.67, Ea=(58.336, 'kcal/mol'), T0=(1, 'K')), - rank = 3, - shortDesc = u"""""", + rank = 5, longDesc = u""" Effective rate for an adduct of phenyl radical + diacetylene to form either benzofulvenyl or 2-naphthyl radical. @@ -1567,21 +1547,20 @@ ) entry( - index = 65, + index = 64, label = "C9H9 <=> C9H9-2", degeneracy = 2.0, kinetics = Arrhenius(A=(2.63e+12, 's^-1'), n=-0.455, Ea=(30.695, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. M. Mebel', 'Y. Georgievskii', 'A. W. Jasper', 'S. J. Klippenstein'], - title = u'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', - journal = 'Faraday Discussions', - volume = '195(0)', - pages = '637-670', - year = '2016', + authors = ["'A. M. Mebel'", "'Y. Georgievskii'", "'A. W. Jasper'", "'S. J. Klippenstein'"], + title = 'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', + journal = "'Faraday Discussions'", + volume = "'195(0)'", + pages = """'637-670'""", + year = "'2016'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory @@ -1590,21 +1569,20 @@ ) entry( - index = 66, + index = 65, label = "C9H9-3 <=> C9H9-4", degeneracy = 1.0, kinetics = Arrhenius(A=(6.999e+07, 's^-1'), n=0.942, Ea=(10.168, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. M. Mebel', 'Y. Georgievskii', 'A. W. Jasper', 'S. J. Klippenstein'], - title = u'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', - journal = 'Faraday Discussions', - volume = '195(0)', - pages = '637-670', - year = '2016', + authors = ["'A. M. Mebel'", "'Y. Georgievskii'", "'A. W. Jasper'", "'S. J. Klippenstein'"], + title = 'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', + journal = "'Faraday Discussions'", + volume = "'195(0)'", + pages = """'637-670'""", + year = "'2016'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory @@ -1613,21 +1591,20 @@ ) entry( - index = 67, + index = 66, label = "C9H9-5 <=> C9H9-6", degeneracy = 2.0, kinetics = Arrhenius(A=(1.258e+10, 's^-1'), n=0.51, Ea=(12.883, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. M. Mebel', 'Y. Georgievskii', 'A. W. Jasper', 'S. J. Klippenstein'], - title = u'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', - journal = 'Faraday Discussions', - volume = '195(0)', - pages = '637-670', - year = '2016', + authors = ["'A. M. Mebel'", "'Y. Georgievskii'", "'A. W. Jasper'", "'S. J. Klippenstein'"], + title = 'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', + journal = "'Faraday Discussions'", + volume = "'195(0)'", + pages = """'637-670'""", + year = "'2016'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory @@ -1636,21 +1613,20 @@ ) entry( - index = 68, + index = 67, label = "C9H9-7 <=> C9H9-8", degeneracy = 1.0, kinetics = Arrhenius(A=(2.315e+10, 's^-1'), n=0.447, Ea=(22.628, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. M. Mebel', 'Y. Georgievskii', 'A. W. Jasper', 'S. J. Klippenstein'], - title = u'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', - journal = 'Faraday Discussions', - volume = '195(0)', - pages = '637-670', - year = '2016', + authors = ["'A. M. Mebel'", "'Y. Georgievskii'", "'A. W. Jasper'", "'S. J. Klippenstein'"], + title = 'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', + journal = "'Faraday Discussions'", + volume = "'195(0)'", + pages = """'637-670'""", + year = "'2016'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory @@ -1659,21 +1635,20 @@ ) entry( - index = 69, + index = 68, label = "C10H9-21 <=> C10H9-22", degeneracy = 1.0, kinetics = Arrhenius(A=(6.09e+08, 's^-1'), n=0.695, Ea=(6.499, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. M. Mebel', 'A. Landera', 'R. I. Kaiser'], - title = u'Formation Mechanisms of Naphthalene and Indene: From the Interstellar Medium to Combustion Flames', - journal = 'Journal of Physical Chemistry A', - volume = '121(5)', - pages = '901-926', - year = '2017', + authors = ["'A. M. Mebel'", "'A. Landera'", "'R. I. Kaiser'"], + title = 'Formation Mechanisms of Naphthalene and Indene: From the Interstellar Medium to Combustion Flames', + journal = "'Journal of Physical Chemistry A'", + volume = "'121(5)'", + pages = """'901-926'""", + year = "'2017'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory @@ -1682,21 +1657,20 @@ ) entry( - index = 70, + index = 69, label = "C10H9-23 <=> C10H9-24", degeneracy = 1.0, kinetics = Arrhenius(A=(2.983e+12, 's^-1'), n=-0.321, Ea=(5.655, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. M. Mebel', 'A. Landera', 'R. I. Kaiser'], - title = u'Formation Mechanisms of Naphthalene and Indene: From the Interstellar Medium to Combustion Flames', - journal = 'Journal of Physical Chemistry A', - volume = '121(5)', - pages = '901-926', - year = '2017', + authors = ["'A. M. Mebel'", "'A. Landera'", "'R. I. Kaiser'"], + title = 'Formation Mechanisms of Naphthalene and Indene: From the Interstellar Medium to Combustion Flames', + journal = "'Journal of Physical Chemistry A'", + volume = "'121(5)'", + pages = """'901-926'""", + year = "'2017'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory @@ -1705,21 +1679,20 @@ ) entry( - index = 71, + index = 70, label = "C10H9-25 <=> C10H9-26", degeneracy = 1.0, kinetics = Arrhenius(A=(4.323e+10, 's^-1'), n=0.901, Ea=(33.428, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. M. Mebel', 'A. Landera', 'R. I. Kaiser'], - title = u'Formation Mechanisms of Naphthalene and Indene: From the Interstellar Medium to Combustion Flames', - journal = 'Journal of Physical Chemistry A', - volume = '121(5)', - pages = '901-926', - year = '2017', + authors = ["'A. M. Mebel'", "'A. Landera'", "'R. I. Kaiser'"], + title = 'Formation Mechanisms of Naphthalene and Indene: From the Interstellar Medium to Combustion Flames', + journal = "'Journal of Physical Chemistry A'", + volume = "'121(5)'", + pages = """'901-926'""", + year = "'2017'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory @@ -1728,21 +1701,20 @@ ) entry( - index = 72, + index = 71, label = "C10H9-27 <=> C10H9-28", degeneracy = 1.0, kinetics = Arrhenius(A=(1.899e+10, 's^-1'), n=0.97, Ea=(33.321, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. M. Mebel', 'A. Landera', 'R. I. Kaiser'], - title = u'Formation Mechanisms of Naphthalene and Indene: From the Interstellar Medium to Combustion Flames', - journal = 'Journal of Physical Chemistry A', - volume = '121(5)', - pages = '901-926', - year = '2017', + authors = ["'A. M. Mebel'", "'A. Landera'", "'R. I. Kaiser'"], + title = 'Formation Mechanisms of Naphthalene and Indene: From the Interstellar Medium to Combustion Flames', + journal = "'Journal of Physical Chemistry A'", + volume = "'121(5)'", + pages = """'901-926'""", + year = "'2017'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory @@ -1751,21 +1723,20 @@ ) entry( - index = 73, + index = 72, label = "C10H9-29 <=> C10H9-30", degeneracy = 2.0, kinetics = Arrhenius(A=(6.258e+10, 's^-1'), n=0.21, Ea=(7.415, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. M. Mebel', 'A. Landera', 'R. I. Kaiser'], - title = u'Formation Mechanisms of Naphthalene and Indene: From the Interstellar Medium to Combustion Flames', - journal = 'Journal of Physical Chemistry A', - volume = '121(5)', - pages = '901-926', - year = '2017', + authors = ["'A. M. Mebel'", "'A. Landera'", "'R. I. Kaiser'"], + title = 'Formation Mechanisms of Naphthalene and Indene: From the Interstellar Medium to Combustion Flames', + journal = "'Journal of Physical Chemistry A'", + volume = "'121(5)'", + pages = """'901-926'""", + year = "'2017'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory @@ -1774,21 +1745,20 @@ ) entry( - index = 74, + index = 73, label = "C6H9-7 <=> C6H9-8", degeneracy = 1.0, kinetics = Arrhenius(A=(5.041e+08, 's^-1'), n=0.7, Ea=(20.246, 'kcal/mol'), T0=(1, 'K')), - rank = 2, reference = Article( - authors = ['Z. J. Buras', 'E. E. Dames', 'S. S. Merchant', 'G. Liu', 'R. M. I. Elsamra', 'W. H. Green'], - title = u'Kinetics and Products of Vinyl + 1,3-Butadiene, a Potential Route to Benzene', - journal = 'Journal of Physical Chemistry A', - volume = '119(28)', - pages = '7325-7338', - year = '2015', + authors = ["'Z. J. Buras'", "'E. E. Dames'", "'S. S. Merchant'", "'G. Liu'", "'R. M. I. Elsamra'", "'W. H. Green'"], + title = 'Kinetics and Products of Vinyl + 1,3-Butadiene, a Potential Route to Benzene', + journal = "'Journal of Physical Chemistry A'", + volume = "'119(28)'", + pages = """'7325-7338'""", + year = "'2015'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 4, longDesc = u""" Calculations done at CCSD(T)-F12a/cc-pVTZ-F12//M08SO/MG3S level of theory @@ -1797,21 +1767,20 @@ ) entry( - index = 75, + index = 74, label = "C9H11 <=> C9H11-2", degeneracy = 2.0, kinetics = Arrhenius(A=(1.162e+09, 's^-1'), n=0.771, Ea=(31.613, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['Z. J. Buras', 'T.-C. Chu', 'A. Jamal', 'N. W. Yee', 'J. E. Middaugh', 'W. H. Green'], - title = u'Phenyl radical + propene: a prototypical reaction surface for aromatic-catalyzed 1,2-hydrogen-migration and subsequent resonance-stabilized radical formation', - journal = 'Physical Chemistry Chemical Physics', - volume = '20', - pages = '13191-13214 ', - year = '2018', + authors = ["'Z. J. Buras'", "'T.-C. Chu'", "'A. Jamal'", "'N. W. Yee'", "'J. E. Middaugh'", "'W. H. Green'"], + title = 'Phenyl radical + propene: a prototypical reaction surface for aromatic-catalyzed 1,2-hydrogen-migration and subsequent resonance-stabilized radical formation', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'20'", + pages = """'13191-13214 '""", + year = "'2018'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory @@ -1820,21 +1789,20 @@ ) entry( - index = 76, + index = 75, label = "C9H11-3 <=> C9H11-4", degeneracy = 2.0, kinetics = Arrhenius(A=(1.066e+08, 's^-1'), n=0.949, Ea=(16.873, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['Z. J. Buras', 'T.-C. Chu', 'A. Jamal', 'N. W. Yee', 'J. E. Middaugh', 'W. H. Green'], - title = u'Phenyl radical + propene: a prototypical reaction surface for aromatic-catalyzed 1,2-hydrogen-migration and subsequent resonance-stabilized radical formation', - journal = 'Physical Chemistry Chemical Physics', - volume = '20', - pages = '13191-13214 ', - year = '2018', + authors = ["'Z. J. Buras'", "'T.-C. Chu'", "'A. Jamal'", "'N. W. Yee'", "'J. E. Middaugh'", "'W. H. Green'"], + title = 'Phenyl radical + propene: a prototypical reaction surface for aromatic-catalyzed 1,2-hydrogen-migration and subsequent resonance-stabilized radical formation', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'20'", + pages = """'13191-13214 '""", + year = "'2018'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory @@ -1843,21 +1811,20 @@ ) entry( - index = 77, + index = 76, label = "C9H11-5 <=> C9H11-6", degeneracy = 1.0, kinetics = Arrhenius(A=(4.255e+12, 's^-1'), n=0.347, Ea=(57.413, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['Z. J. Buras', 'T.-C. Chu', 'A. Jamal', 'N. W. Yee', 'J. E. Middaugh', 'W. H. Green'], - title = u'Phenyl radical + propene: a prototypical reaction surface for aromatic-catalyzed 1,2-hydrogen-migration and subsequent resonance-stabilized radical formation', - journal = 'Physical Chemistry Chemical Physics', - volume = '20', - pages = '13191-13214 ', - year = '2018', + authors = ["'Z. J. Buras'", "'T.-C. Chu'", "'A. Jamal'", "'N. W. Yee'", "'J. E. Middaugh'", "'W. H. Green'"], + title = 'Phenyl radical + propene: a prototypical reaction surface for aromatic-catalyzed 1,2-hydrogen-migration and subsequent resonance-stabilized radical formation', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'20'", + pages = """'13191-13214 '""", + year = "'2018'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory @@ -1866,21 +1833,20 @@ ) entry( - index = 78, + index = 77, label = "C7H9-7 <=> C7H9-8", degeneracy = 2.0, kinetics = Arrhenius(A=(1.21e+11, 's^-1'), n=0.34, Ea=(21.2, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], - title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = 'Energy & Fuels', - volume = '32(3)', - pages = '3920-3934', - year = '2018', + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at CBS-QB3 level of theory @@ -1890,21 +1856,20 @@ ) entry( - index = 79, + index = 78, label = "C7H9-9 <=> C7H9-10", degeneracy = 1.0, kinetics = Arrhenius(A=(8.9e+10, 's^-1'), n=0.33, Ea=(6.8, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], - title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = 'Energy & Fuels', - volume = '32(3)', - pages = '3920-3934', - year = '2018', + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at CBS-QB3 level of theory @@ -1914,21 +1879,20 @@ ) entry( - index = 80, + index = 79, label = "C10H7-3 <=> C10H7-4", degeneracy = 1.0, kinetics = Arrhenius(A=(9.926e+10, 's^-1'), n=0.198, Ea=(5.455, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. M. Mebel', 'Y. Georgievskii', 'A. W. Jasper', 'S. J. Klippenstein'], - title = u'Temperature- and pressure-dependent rate coefficients for the HACA pathways from benzene to naphthalene', - journal = 'Proceedings of the Combustion Institute', - volume = '36(1)', - pages = '919-926', - year = '2017', + authors = ["'A. M. Mebel'", "'Y. Georgievskii'", "'A. W. Jasper'", "'S. J. Klippenstein'"], + title = 'Temperature- and pressure-dependent rate coefficients for the HACA pathways from benzene to naphthalene', + journal = "'Proceedings of the Combustion Institute'", + volume = "'36(1)'", + pages = """'919-926'""", + year = "'2017'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory @@ -1938,21 +1902,20 @@ ) entry( - index = 81, + index = 80, label = "C10H9-28 <=> C10H9-27", degeneracy = 1.0, kinetics = Arrhenius(A=(1.953e+11, 's^-1'), n=0.387, Ea=(32.996, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. M. Mebel', 'Y. Georgievskii', 'A. W. Jasper', 'S. J. Klippenstein'], - title = u'Temperature- and pressure-dependent rate coefficients for the HACA pathways from benzene to naphthalene', - journal = 'Proceedings of the Combustion Institute', - volume = '36(1)', - pages = '919-926', - year = '2017', + authors = ["'A. M. Mebel'", "'Y. Georgievskii'", "'A. W. Jasper'", "'S. J. Klippenstein'"], + title = 'Temperature- and pressure-dependent rate coefficients for the HACA pathways from benzene to naphthalene', + journal = "'Proceedings of the Combustion Institute'", + volume = "'36(1)'", + pages = """'919-926'""", + year = "'2017'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory @@ -1962,21 +1925,20 @@ ) entry( - index = 82, + index = 81, label = "C10H9-29 <=> C10H9-30", degeneracy = 2.0, kinetics = Arrhenius(A=(1.076e+11, 's^-1'), n=0.228, Ea=(6.982, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. M. Mebel', 'Y. Georgievskii', 'A. W. Jasper', 'S. J. Klippenstein'], - title = u'Temperature- and pressure-dependent rate coefficients for the HACA pathways from benzene to naphthalene', - journal = 'Proceedings of the Combustion Institute', - volume = '36(1)', - pages = '919-926', - year = '2017', + authors = ["'A. M. Mebel'", "'Y. Georgievskii'", "'A. W. Jasper'", "'S. J. Klippenstein'"], + title = 'Temperature- and pressure-dependent rate coefficients for the HACA pathways from benzene to naphthalene', + journal = "'Proceedings of the Combustion Institute'", + volume = "'36(1)'", + pages = """'919-926'""", + year = "'2017'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory @@ -1986,21 +1948,20 @@ ) entry( - index = 83, + index = 82, label = "C6H7-8 <=> C6H7-7", degeneracy = 1.0, kinetics = Arrhenius(A=(1.018e+12, 's^-1'), n=0.05, Ea=(5.961, 'kcal/mol'), T0=(1, 'K')), - rank = 2, reference = Article( - authors = ['Krasnoukhov, V. S.', 'Porfiriev, D. P.', 'Zavershinskiy, I. P.', 'Azyazov, V. N.', 'Mebel, A. M.'], - title = u'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', - journal = 'The Journal of Physical Chemistry A', - volume = '121 (48)', - pages = '9191-9200', - year = '2017', + authors = ["'Krasnoukhov, V. S.'", "'Porfiriev, D. P.'", "'Zavershinskiy, I. P.'", "'Azyazov, V. N.'", "'Mebel, A. M.'"], + title = 'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', + journal = "'The Journal of Physical Chemistry A'", + volume = "'121 (48)'", + pages = """'9191-9200'""", + year = "'2017'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 4, longDesc = u""" CCSD(T)-F12/cc-pVTZ-f12//B2PLYPD3/aug-cc-pVDZ @@ -2008,21 +1969,20 @@ ) entry( - index = 84, + index = 83, label = "C6H7-10 <=> C6H7-9", degeneracy = 1.0, kinetics = Arrhenius(A=(1.307e+12, 's^-1'), n=0.256, Ea=(36.797, 'kcal/mol'), T0=(1, 'K')), - rank = 2, reference = Article( - authors = ['Krasnoukhov, V. S.', 'Porfiriev, D. P.', 'Zavershinskiy, I. P.', 'Azyazov, V. N.', 'Mebel, A. M.'], - title = u'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', - journal = 'The Journal of Physical Chemistry A', - volume = '121 (48)', - pages = '9191-9200', - year = '2017', + authors = ["'Krasnoukhov, V. S.'", "'Porfiriev, D. P.'", "'Zavershinskiy, I. P.'", "'Azyazov, V. N.'", "'Mebel, A. M.'"], + title = 'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', + journal = "'The Journal of Physical Chemistry A'", + volume = "'121 (48)'", + pages = """'9191-9200'""", + year = "'2017'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 4, longDesc = u""" CCSD(T)-F12/cc-pVTZ-f12//B2PLYPD3/aug-cc-pVDZ @@ -2030,21 +1990,20 @@ ) entry( - index = 85, + index = 84, label = "C10H9-31 <=> C10H9-32", degeneracy = 2.0, kinetics = Arrhenius(A=(8.89e+11, 's^-1'), n=0.12, Ea=(9.6, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], - title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = 'Energy & Fuels', - volume = '32(3)', - pages = '3920-3934', - year = '2018', + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at CBS-QB3 level of theory @@ -2054,21 +2013,20 @@ ) entry( - index = 86, + index = 85, label = "C10H9-33 <=> C10H9-34", degeneracy = 1.0, kinetics = Arrhenius(A=(7.73e+11, 's^-1'), n=0.31, Ea=(22.9, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], - title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = 'Energy & Fuels', - volume = '32(3)', - pages = '3920-3934', - year = '2018', + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at CBS-QB3 level of theory @@ -2078,21 +2036,20 @@ ) entry( - index = 87, + index = 86, label = "C10H9-35 <=> C10H9-36", degeneracy = 4.0, kinetics = Arrhenius(A=(4.14e+11, 's^-1'), n=0.34, Ea=(11.9, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], - title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = 'Energy & Fuels', - volume = '32(3)', - pages = '3920-3934', - year = '2018', + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at CBS-QB3 level of theory @@ -2102,21 +2059,20 @@ ) entry( - index = 88, + index = 87, label = "C10H9-37 <=> C10H9-38", degeneracy = 1.0, kinetics = Arrhenius(A=(8.79e+11, 's^-1'), n=0.33, Ea=(10.5, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], - title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = 'Energy & Fuels', - volume = '32(3)', - pages = '3920-3934', - year = '2018', + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at CBS-QB3 level of theory @@ -2126,21 +2082,20 @@ ) entry( - index = 89, + index = 88, label = "C10H9-39 <=> C10H9-30", degeneracy = 2.0, kinetics = Arrhenius(A=(3.42e+11, 's^-1'), n=0.22, Ea=(4.8, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], - title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = 'Energy & Fuels', - volume = '32(3)', - pages = '3920-3934', - year = '2018', + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at CBS-QB3 level of theory @@ -2150,21 +2105,20 @@ ) entry( - index = 90, + index = 89, label = "C10H11-3 <=> C10H11-4", degeneracy = 2.0, kinetics = Arrhenius(A=(1.89e+11, 's^-1'), n=0.29, Ea=(15.4, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], - title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = 'Energy & Fuels', - volume = '32(3)', - pages = '3920-3934', - year = '2018', + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at CBS-QB3 level of theory @@ -2174,21 +2128,20 @@ ) entry( - index = 91, + index = 90, label = "C10H11-5 <=> C10H11-6", degeneracy = 1.0, kinetics = Arrhenius(A=(3.51e+11, 's^-1'), n=0.58, Ea=(29.1, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], - title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = 'Energy & Fuels', - volume = '32(3)', - pages = '3920-3934', - year = '2018', + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at CBS-QB3 level of theory @@ -2198,21 +2151,20 @@ ) entry( - index = 92, + index = 91, label = "C10H11-7 <=> C10H11-8", degeneracy = 1.0, kinetics = Arrhenius(A=(8.39e+10, 's^-1'), n=0.91, Ea=(36.4, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], - title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = 'Energy & Fuels', - volume = '32(3)', - pages = '3920-3934', - year = '2018', + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at CBS-QB3 level of theory @@ -2222,21 +2174,20 @@ ) entry( - index = 93, + index = 92, label = "C10H11-9 <=> C10H11-10", degeneracy = 2.0, kinetics = Arrhenius(A=(6.25e+09, 's^-1'), n=0.76, Ea=(6.2, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], - title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = 'Energy & Fuels', - volume = '32(3)', - pages = '3920-3934', - year = '2018', + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at CBS-QB3 level of theory @@ -2246,21 +2197,20 @@ ) entry( - index = 94, + index = 93, label = "C10H11-11 <=> C10H11-12", degeneracy = 2.0, kinetics = Arrhenius(A=(3.43e+11, 's^-1'), n=0.21, Ea=(8.5, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], - title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = 'Energy & Fuels', - volume = '32(3)', - pages = '3920-3934', - year = '2018', + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at CBS-QB3 level of theory @@ -2270,21 +2220,20 @@ ) entry( - index = 95, + index = 94, label = "C10H11-13 <=> C10H11-14", degeneracy = 1.0, kinetics = Arrhenius(A=(8.76e+10, 's^-1'), n=0.78, Ea=(24.5, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], - title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = 'Energy & Fuels', - volume = '32(3)', - pages = '3920-3934', - year = '2018', + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at CBS-QB3 level of theory @@ -2294,21 +2243,20 @@ ) entry( - index = 96, + index = 95, label = "C10H11-15 <=> C10H11-16", degeneracy = 1.0, kinetics = Arrhenius(A=(1.02e+11, 's^-1'), n=0.85, Ea=(46.1, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], - title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = 'Energy & Fuels', - volume = '32(3)', - pages = '3920-3934', - year = '2018', + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at CBS-QB3 level of theory @@ -2318,21 +2266,20 @@ ) entry( - index = 97, + index = 96, label = "C10H11-17 <=> C10H11-18", degeneracy = 1.0, kinetics = Arrhenius(A=(5.29e+09, 's^-1'), n=1.04, Ea=(31.2, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], - title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = 'Energy & Fuels', - volume = '32(3)', - pages = '3920-3934', - year = '2018', + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at CBS-QB3 level of theory @@ -2342,21 +2289,20 @@ ) entry( - index = 98, + index = 97, label = "C10H11-19 <=> C10H11-20", degeneracy = 1.0, kinetics = Arrhenius(A=(5.47e+10, 's^-1'), n=0.79, Ea=(29, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], - title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = 'Energy & Fuels', - volume = '32(3)', - pages = '3920-3934', - year = '2018', + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at CBS-QB3 level of theory @@ -2366,21 +2312,20 @@ ) entry( - index = 99, + index = 98, label = "C10H11-21 <=> C10H11-22", degeneracy = 1.0, kinetics = Arrhenius(A=(6.69e+11, 's^-1'), n=0.22, Ea=(40, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], - title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = 'Energy & Fuels', - volume = '32(3)', - pages = '3920-3934', - year = '2018', + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at CBS-QB3 level of theory @@ -2390,21 +2335,20 @@ ) entry( - index = 100, + index = 99, label = "C10H11-23 <=> C10H11-24", degeneracy = 2.0, kinetics = Arrhenius(A=(7.9e+10, 's^-1'), n=0.29, Ea=(21.1, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], - title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = 'Energy & Fuels', - volume = '32(3)', - pages = '3920-3934', - year = '2018', + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at CBS-QB3 level of theory @@ -2414,21 +2358,20 @@ ) entry( - index = 101, + index = 100, label = "C10H11-25 <=> C10H11-26", degeneracy = 2.0, kinetics = Arrhenius(A=(1.19e+11, 's^-1'), n=0.08, Ea=(16.7, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], - title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = 'Energy & Fuels', - volume = '32(3)', - pages = '3920-3934', - year = '2018', + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at CBS-QB3 level of theory @@ -2438,21 +2381,20 @@ ) entry( - index = 102, + index = 101, label = "C10H11-27 <=> C10H11-28", degeneracy = 1.0, kinetics = Arrhenius(A=(1.27e+10, 's^-1'), n=1.01, Ea=(40.7, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], - title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = 'Energy & Fuels', - volume = '32(3)', - pages = '3920-3934', - year = '2018', + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at CBS-QB3 level of theory @@ -2462,21 +2404,20 @@ ) entry( - index = 103, + index = 102, label = "C10H11-29 <=> C10H11-30", degeneracy = 1.0, kinetics = Arrhenius(A=(2.48e+11, 's^-1'), n=0.26, Ea=(7.2, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], - title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = 'Energy & Fuels', - volume = '32(3)', - pages = '3920-3934', - year = '2018', + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at CBS-QB3 level of theory @@ -2486,21 +2427,20 @@ ) entry( - index = 104, + index = 103, label = "C10H11-31 <=> C10H11-32", degeneracy = 1.0, kinetics = Arrhenius(A=(2.43e+12, 's^-1'), n=0.31, Ea=(18.2, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], - title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = 'Energy & Fuels', - volume = '32(3)', - pages = '3920-3934', - year = '2018', + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at CBS-QB3 level of theory @@ -2510,21 +2450,20 @@ ) entry( - index = 105, + index = 104, label = "C10H11-33 <=> C10H11-34", degeneracy = 1.0, kinetics = Arrhenius(A=(1e+11, 's^-1'), n=0.41, Ea=(32.4, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], - title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = 'Energy & Fuels', - volume = '32(3)', - pages = '3920-3934', - year = '2018', + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at CBS-QB3 level of theory @@ -2534,21 +2473,20 @@ ) entry( - index = 106, + index = 105, label = "C10H11-35 <=> C10H11-36", degeneracy = 1.0, kinetics = Arrhenius(A=(9.16e+10, 's^-1'), n=0.2, Ea=(24.2, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], - title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = 'Energy & Fuels', - volume = '32(3)', - pages = '3920-3934', - year = '2018', + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at CBS-QB3 level of theory @@ -2558,21 +2496,20 @@ ) entry( - index = 107, + index = 106, label = "C10H11-37 <=> C10H11-38", degeneracy = 1.0, kinetics = Arrhenius(A=(9.38e+09, 's^-1'), n=1.08, Ea=(42.3, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], - title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = 'Energy & Fuels', - volume = '32(3)', - pages = '3920-3934', - year = '2018', + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at CBS-QB3 level of theory @@ -2582,21 +2519,20 @@ ) entry( - index = 108, + index = 107, label = "C10H11-39 <=> C10H11-40", degeneracy = 2.0, kinetics = Arrhenius(A=(5.51e+11, 's^-1'), n=0.28, Ea=(12.9, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], - title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = 'Energy & Fuels', - volume = '32(3)', - pages = '3920-3934', - year = '2018', + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at CBS-QB3 level of theory @@ -2606,21 +2542,20 @@ ) entry( - index = 109, + index = 108, label = "C10H11-41 <=> C10H11-42", degeneracy = 1.0, kinetics = Arrhenius(A=(7.75e+11, 's^-1'), n=0.44, Ea=(18.7, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], - title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = 'Energy & Fuels', - volume = '32(3)', - pages = '3920-3934', - year = '2018', + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at CBS-QB3 level of theory @@ -2630,21 +2565,20 @@ ) entry( - index = 110, + index = 109, label = "C7H9-11 <=> C7H9-12", degeneracy = 2.0, kinetics = Arrhenius(A=(4.69e+11, 's^-1'), n=0.24, Ea=(4.6, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], - title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = 'Energy & Fuels', - volume = '32(3)', - pages = '3920-3934', - year = '2018', + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at CBS-QB3 level of theory @@ -2654,21 +2588,20 @@ ) entry( - index = 111, + index = 110, label = "C7H9-13 <=> C7H9-14", degeneracy = 1.0, kinetics = Arrhenius(A=(5.21e+11, 's^-1'), n=0.46, Ea=(16.2, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], - title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = 'Energy & Fuels', - volume = '32(3)', - pages = '3920-3934', - year = '2018', + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at CBS-QB3 level of theory @@ -2678,21 +2611,20 @@ ) entry( - index = 112, + index = 111, label = "C7H9-15 <=> C7H9-16", degeneracy = 2.0, kinetics = Arrhenius(A=(2.52e+11, 's^-1'), n=0.16, Ea=(10, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], - title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = 'Energy & Fuels', - volume = '32(3)', - pages = '3920-3934', - year = '2018', + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at CBS-QB3 level of theory @@ -2702,21 +2634,20 @@ ) entry( - index = 113, + index = 112, label = "C7H9-17 <=> C7H9-18", degeneracy = 1.0, kinetics = Arrhenius(A=(1.56e+11, 's^-1'), n=0.55, Ea=(26.5, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], - title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = 'Energy & Fuels', - volume = '32(3)', - pages = '3920-3934', - year = '2018', + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at CBS-QB3 level of theory @@ -2726,21 +2657,20 @@ ) entry( - index = 114, + index = 113, label = "C7H9-19 <=> C7H9-20", degeneracy = 1.0, kinetics = Arrhenius(A=(2.77e+10, 's^-1'), n=0.87, Ea=(35, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], - title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = 'Energy & Fuels', - volume = '32(3)', - pages = '3920-3934', - year = '2018', + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at CBS-QB3 level of theory @@ -2750,21 +2680,20 @@ ) entry( - index = 115, + index = 114, label = "C7H9-21 <=> C7H9-22", degeneracy = 1.0, kinetics = Arrhenius(A=(1.17e+10, 's^-1'), n=0.34, Ea=(31.2, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], - title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = 'Energy & Fuels', - volume = '32(3)', - pages = '3920-3934', - year = '2018', + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at CBS-QB3 level of theory @@ -2774,21 +2703,20 @@ ) entry( - index = 116, + index = 115, label = "C7H9-23 <=> C7H9-24", degeneracy = 1.0, kinetics = Arrhenius(A=(1.37e+11, 's^-1'), n=0.73, Ea=(25.5, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], - title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = 'Energy & Fuels', - volume = '32(3)', - pages = '3920-3934', - year = '2018', + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at CBS-QB3 level of theory @@ -2798,21 +2726,20 @@ ) entry( - index = 117, + index = 116, label = "C7H9-25 <=> C7H9-26", degeneracy = 1.0, kinetics = Arrhenius(A=(1.01e+11, 's^-1'), n=0.59, Ea=(21.3, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], - title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = 'Energy & Fuels', - volume = '32(3)', - pages = '3920-3934', - year = '2018', + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at CBS-QB3 level of theory @@ -2822,21 +2749,20 @@ ) entry( - index = 118, + index = 117, label = "C7H9-27 <=> C7H9-28", degeneracy = 1.0, kinetics = Arrhenius(A=(2.56e+10, 's^-1'), n=1.17, Ea=(48.6, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], - title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = 'Energy & Fuels', - volume = '32(3)', - pages = '3920-3934', - year = '2018', + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at CBS-QB3 level of theory @@ -2846,21 +2772,20 @@ ) entry( - index = 119, + index = 118, label = "C7H9-29 <=> C7H9-30", degeneracy = 1.0, kinetics = Arrhenius(A=(1.12e+11, 's^-1'), n=0.26, Ea=(22.8, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], - title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = 'Energy & Fuels', - volume = '32(3)', - pages = '3920-3934', - year = '2018', + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at CBS-QB3 level of theory @@ -2870,21 +2795,20 @@ ) entry( - index = 120, + index = 119, label = "C7H9-31 <=> C7H9-32", degeneracy = 2.0, kinetics = Arrhenius(A=(1.98e+11, 's^-1'), n=0.06, Ea=(19.3, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], - title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = 'Energy & Fuels', - volume = '32(3)', - pages = '3920-3934', - year = '2018', + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at CBS-QB3 level of theory @@ -2894,21 +2818,20 @@ ) entry( - index = 121, + index = 120, label = "C7H9-33 <=> C7H9-34", degeneracy = 2.0, kinetics = Arrhenius(A=(1.29e+12, 's^-1'), n=0.15, Ea=(2.8, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], - title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = 'Energy & Fuels', - volume = '32(3)', - pages = '3920-3934', - year = '2018', + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at CBS-QB3 level of theory @@ -2918,21 +2841,20 @@ ) entry( - index = 122, + index = 121, label = "C7H9-35 <=> C7H9-36", degeneracy = 1.0, kinetics = Arrhenius(A=(2.58e+12, 's^-1'), n=0.31, Ea=(16, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], - title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = 'Energy & Fuels', - volume = '32(3)', - pages = '3920-3934', - year = '2018', + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at CBS-QB3 level of theory @@ -2942,21 +2864,20 @@ ) entry( - index = 123, + index = 122, label = "C7H9-37 <=> C7H9-38", degeneracy = 1.0, kinetics = Arrhenius(A=(1.41e+11, 's^-1'), n=0.2, Ea=(46.8, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], - title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = 'Energy & Fuels', - volume = '32(3)', - pages = '3920-3934', - year = '2018', + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at CBS-QB3 level of theory @@ -2966,21 +2887,20 @@ ) entry( - index = 124, + index = 123, label = "C7H9-39 <=> C7H9-40", degeneracy = 1.0, kinetics = Arrhenius(A=(1.18e+11, 's^-1'), n=0.82, Ea=(22.4, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], - title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = 'Energy & Fuels', - volume = '32(3)', - pages = '3920-3934', - year = '2018', + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at CBS-QB3 level of theory @@ -2990,21 +2910,20 @@ ) entry( - index = 125, + index = 124, label = "C7H9-41 <=> C7H9-42", degeneracy = 1.0, kinetics = Arrhenius(A=(1.95e+10, 's^-1'), n=1.05, Ea=(39.9, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], - title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = 'Energy & Fuels', - volume = '32(3)', - pages = '3920-3934', - year = '2018', + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at CBS-QB3 level of theory @@ -3014,21 +2933,20 @@ ) entry( - index = 126, + index = 125, label = "C7H9-43 <=> C7H9-44", degeneracy = 1.0, kinetics = Arrhenius(A=(4.81e+10, 's^-1'), n=0.91, Ea=(32, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], - title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = 'Energy & Fuels', - volume = '32(3)', - pages = '3920-3934', - year = '2018', + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at CBS-QB3 level of theory @@ -3038,21 +2956,20 @@ ) entry( - index = 127, + index = 126, label = "C7H9-45 <=> C7H9-46", degeneracy = 1.0, kinetics = Arrhenius(A=(8.11e+10, 's^-1'), n=0.18, Ea=(66.6, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], - title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = 'Energy & Fuels', - volume = '32(3)', - pages = '3920-3934', - year = '2018', + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at CBS-QB3 level of theory @@ -3062,21 +2979,20 @@ ) entry( - index = 128, + index = 127, label = "C7H7 <=> C7H7-2", degeneracy = 7.0, kinetics = Arrhenius(A=(1.56e+13, 's^-1'), n=0, Ea=(43.5, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], - title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = 'Energy & Fuels', - volume = '32(3)', - pages = '3920-3934', - year = '2018', + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at CBS-QB3 level of theory @@ -3086,21 +3002,20 @@ ) entry( - index = 129, + index = 128, label = "C7H9-47 <=> C7H9-48", degeneracy = 1.0, kinetics = Arrhenius(A=(6.51e+10, 's^-1'), n=0.25, Ea=(4.6, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], - title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = 'Energy & Fuels', - volume = '32(3)', - pages = '3920-3934', - year = '2018', + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at CBS-QB3 level of theory @@ -3110,21 +3025,20 @@ ) entry( - index = 130, + index = 129, label = "C7H9-49 <=> C7H9-50", degeneracy = 1.0, kinetics = Arrhenius(A=(1.4e+12, 's^-1'), n=0.39, Ea=(16, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], - title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = 'Energy & Fuels', - volume = '32(3)', - pages = '3920-3934', - year = '2018', + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at CBS-QB3 level of theory @@ -3134,21 +3048,20 @@ ) entry( - index = 131, + index = 130, label = "C7H7-3 <=> C7H7-4", degeneracy = 2.0, kinetics = Arrhenius(A=(9.25e+11, 's^-1'), n=0.16, Ea=(9.81, 'kcal/mol'), T0=(1, 'K')), - rank = 2, reference = Article( - authors = ['da Silva, G.', 'Cole, J. A.', 'Bozzelli, J. W.'], - title = u'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', - journal = 'The Journal of Physical Chemistry A', - volume = '114 (6)', - pages = '2275-2283', - year = '2010', + authors = ["'da Silva, G.'", "'Cole, J. A.'", "'Bozzelli, J. W.'"], + title = 'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', + journal = "'The Journal of Physical Chemistry A'", + volume = "'114 (6)'", + pages = """'2275-2283'""", + year = "'2010'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 4, longDesc = u""" G3SX//B3LYP/6-31G(2df,p) @@ -3156,21 +3069,20 @@ ) entry( - index = 132, + index = 131, label = "C7H7-5 <=> C7H7-6", degeneracy = 1.0, kinetics = Arrhenius(A=(4.51e+12, 's^-1'), n=0.26, Ea=(25.25, 'kcal/mol'), T0=(1, 'K')), - rank = 2, reference = Article( - authors = ['da Silva, G.', 'Cole, J. A.', 'Bozzelli, J. W.'], - title = u'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', - journal = 'The Journal of Physical Chemistry A', - volume = '114 (6)', - pages = '2275-2283', - year = '2010', + authors = ["'da Silva, G.'", "'Cole, J. A.'", "'Bozzelli, J. W.'"], + title = 'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', + journal = "'The Journal of Physical Chemistry A'", + volume = "'114 (6)'", + pages = """'2275-2283'""", + year = "'2010'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 4, longDesc = u""" G3SX//B3LYP/6-31G(2df,p) @@ -3178,21 +3090,20 @@ ) entry( - index = 133, + index = 132, label = "C7H7-7 <=> C7H7-8", degeneracy = 1.0, kinetics = Arrhenius(A=(2.85e+11, 's^-1'), n=0.49, Ea=(3, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], - title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = 'Energy & Fuels', - volume = '32(3)', - pages = '3920-3934', - year = '2018', + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at CBS-QB3 level of theory @@ -3202,21 +3113,20 @@ ) entry( - index = 134, + index = 133, label = "C4H5 <=> C4H5-2", degeneracy = 1.0, kinetics = Arrhenius(A=(5.605e+12, 's^-1'), n=0.275, Ea=(32.899, 'kcal/mol'), T0=(1, 'K')), - rank = 2, reference = Article( - authors = ['Ribeiro, J. M.', 'Mebel, A. M.'], - title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = 'Physical Chemistry Chemical Physics', - volume = '19 (22)', - pages = '14543-14554', - year = '2017', + authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (22)'", + pages = """'14543-14554'""", + year = "'2017'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 4, longDesc = u""" CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ @@ -3224,21 +3134,20 @@ ) entry( - index = 135, + index = 134, label = "C4H5-3 <=> C4H5-4", degeneracy = 1.0, kinetics = Arrhenius(A=(3.631e+12, 's^-1'), n=0.216, Ea=(46.951, 'kcal/mol'), T0=(1, 'K')), - rank = 2, reference = Article( - authors = ['Ribeiro, J. M.', 'Mebel, A. M.'], - title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = 'Physical Chemistry Chemical Physics', - volume = '19 (22)', - pages = '14543-14554', - year = '2017', + authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (22)'", + pages = """'14543-14554'""", + year = "'2017'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 4, longDesc = u""" CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ @@ -3246,21 +3155,20 @@ ) entry( - index = 136, + index = 135, label = "C4H5-5 <=> C4H5-6", degeneracy = 1.0, kinetics = Arrhenius(A=(2.403e+13, 's^-1'), n=0.233, Ea=(17.146, 'kcal/mol'), T0=(1, 'K')), - rank = 2, reference = Article( - authors = ['Ribeiro, J. M.', 'Mebel, A. M.'], - title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = 'Physical Chemistry Chemical Physics', - volume = '19 (22)', - pages = '14543-14554', - year = '2017', + authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (22)'", + pages = """'14543-14554'""", + year = "'2017'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 4, longDesc = u""" CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ @@ -3268,21 +3176,20 @@ ) entry( - index = 137, + index = 136, label = "C4H5-7 <=> C4H5-8", degeneracy = 1.0, kinetics = Arrhenius(A=(1.114e+13, 's^-1'), n=0.256, Ea=(8.237, 'kcal/mol'), T0=(1, 'K')), - rank = 2, reference = Article( - authors = ['Ribeiro, J. M.', 'Mebel, A. M.'], - title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = 'Physical Chemistry Chemical Physics', - volume = '19 (22)', - pages = '14543-14554', - year = '2017', + authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (22)'", + pages = """'14543-14554'""", + year = "'2017'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 4, longDesc = u""" CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ @@ -3290,21 +3197,20 @@ ) entry( - index = 138, + index = 137, label = "C7H7-9 <=> C7H7-10", degeneracy = 1.0, kinetics = Arrhenius(A=(2.1e+12, 's^-1'), n=0.14, Ea=(0.3, 'kcal/mol'), T0=(1, 'K')), - rank = 2, reference = Article( - authors = ['da Silva, G.', 'Cole, J. A.', 'Bozzelli, J. W.'], - title = u'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', - journal = 'The Journal of Physical Chemistry A', - volume = '114 (6)', - pages = '2275-2283', - year = '2010', + authors = ["'da Silva, G.'", "'Cole, J. A.'", "'Bozzelli, J. W.'"], + title = 'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', + journal = "'The Journal of Physical Chemistry A'", + volume = "'114 (6)'", + pages = """'2275-2283'""", + year = "'2010'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 4, longDesc = u""" G3SX//B3LYP/6-31G(2df,p) @@ -3312,21 +3218,20 @@ ) entry( - index = 139, + index = 138, label = "C7H7-11 <=> C7H7-12", degeneracy = 1.0, kinetics = Arrhenius(A=(1.24e+12, 's^-1'), n=0.31, Ea=(3.62, 'kcal/mol'), T0=(1, 'K')), - rank = 2, reference = Article( - authors = ['da Silva, G.', 'Cole, J. A.', 'Bozzelli, J. W.'], - title = u'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', - journal = 'The Journal of Physical Chemistry A', - volume = '114 (6)', - pages = '2275-2283', - year = '2010', + authors = ["'da Silva, G.'", "'Cole, J. A.'", "'Bozzelli, J. W.'"], + title = 'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', + journal = "'The Journal of Physical Chemistry A'", + volume = "'114 (6)'", + pages = """'2275-2283'""", + year = "'2010'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 4, longDesc = u""" G3SX//B3LYP/6-31G(2df,p) @@ -3334,21 +3239,20 @@ ) entry( - index = 140, + index = 139, label = "C7H7-13 <=> C7H7-14", degeneracy = 1.0, kinetics = Arrhenius(A=(1.98e+12, 's^-1'), n=0.5, Ea=(61, 'kcal/mol'), T0=(1, 'K')), - rank = 2, reference = Article( - authors = ['da Silva, G.', 'Cole, J. A.', 'Bozzelli, J. W.'], - title = u'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', - journal = 'The Journal of Physical Chemistry A', - volume = '114 (6)', - pages = '2275-2283', - year = '2010', + authors = ["'da Silva, G.'", "'Cole, J. A.'", "'Bozzelli, J. W.'"], + title = 'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', + journal = "'The Journal of Physical Chemistry A'", + volume = "'114 (6)'", + pages = """'2275-2283'""", + year = "'2010'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 4, longDesc = u""" G3SX//B3LYP/6-31G(2df,p) @@ -3356,21 +3260,20 @@ ) entry( - index = 141, + index = 140, label = "C7H7-15 <=> C7H7-16", degeneracy = 1.0, kinetics = Arrhenius(A=(2.8e+13, 's^-1'), n=0.15, Ea=(19.35, 'kcal/mol'), T0=(1, 'K')), - rank = 2, reference = Article( - authors = ['da Silva, G.', 'Cole, J. A.', 'Bozzelli, J. W.'], - title = u'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', - journal = 'The Journal of Physical Chemistry A', - volume = '114 (6)', - pages = '2275-2283', - year = '2010', + authors = ["'da Silva, G.'", "'Cole, J. A.'", "'Bozzelli, J. W.'"], + title = 'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', + journal = "'The Journal of Physical Chemistry A'", + volume = "'114 (6)'", + pages = """'2275-2283'""", + year = "'2010'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 4, longDesc = u""" G3SX//B3LYP/6-31G(2df,p) From 3a6f6305a640a1ffbe4a6f448bb0618c3a725619 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Thu, 14 Jun 2018 15:07:21 -0400 Subject: [PATCH 153/203] rank update Intra_R_Add_Exo_scission --- .../Intra_R_Add_Exo_scission/groups.py | 162 +++++++++--------- .../training/reactions.py | 15 +- 2 files changed, 87 insertions(+), 90 deletions(-) diff --git a/input/kinetics/families/Intra_R_Add_Exo_scission/groups.py b/input/kinetics/families/Intra_R_Add_Exo_scission/groups.py index 6767241484..57de0163fb 100644 --- a/input/kinetics/families/Intra_R_Add_Exo_scission/groups.py +++ b/input/kinetics/families/Intra_R_Add_Exo_scission/groups.py @@ -9,6 +9,7 @@ template(reactants=["Rn-Cs-Cb"], products=["Rn-Cs-Cb"], ownReverse=True) +reversible = True recipe(actions=[ ['BREAK_BOND', '*2', 1, '*3'], ['FORM_BOND', '*1', 1, '*2'], @@ -19,57 +20,57 @@ boundaryAtoms = ["*1", "*2"] entry( - index = 1, + index = 0, label = "Rn-Cs-Cb", group = """ -1 *1 C u1 {2,S} -2 *3 C u0 {1,S} {3,S} -3 *2 Cb u0 {2,S} +1 *1 C u1 {2,S} +2 *3 C u0 {1,S} {3,S} +3 *2 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 2, + index = 1, label = "rad", group = """ -1 *1 C u1 +1 *1 C u1 """, kinetics = None, ) entry( - index = 3, - label = "rad-Ct", + index = 2, + label = "Cs-Cb", group = """ -1 *1 C u1 {2,S} -2 Ct u0 {1,S} +1 *3 C u0 {2,S} +2 *2 Cb u0 {1,S} """, kinetics = None, ) entry( - index = 4, - label = "rad-HH", + index = 3, + label = "rad-Ct", group = """ -1 *1 C u1 {2,S} {3,S} -2 H u0 {1,S} -3 H u0 {1,S} +1 *1 C u1 {2,S} +2 Ct u0 {1,S} """, kinetics = None, ) entry( - index = 5, - label = "Cs-Cb", - group = + index = 4, + label = "rad-HH", + group = """ -2 *3 C u0 {3,S} -3 *2 Cb u0 {2,S} +1 *1 C u1 {2,S} {3,S} +2 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) @@ -77,103 +78,102 @@ tree( """ L1: Rn-Cs-Cb - L1: rad - L2: rad-Ct - L2: rad-HH - + L2: rad-Ct + L2: rad-HH L1: Cs-Cb """ ) forbidden( - label = "Benzofulvenyl_1", - group = + label = "1H_naphthalene_1", + group = """ -1 *1 C u1 {4,S} -4 *3 Cs u0 {1,S} {5,S} {12,S} -5 Cd u0 {4,S} {6,D} -6 Cd u0 {5,D} {7,S} -7 Cb u0 {6,S} {8,B} {12,B} -8 Cb u0 {7,B} {9,B} -9 Cb u0 {8,B} {10,B} -10 Cb u0 {9,B} {11,B} -11 Cb u0 {10,B} {12,B} -12 *2 Cb u0 {4,S} {7,B} {11,B} +1 *1 Cs u1 {2,S} {10,S} +2 Cd u0 {1,S} {3,D} +3 Cd u0 {2,D} {4,S} +4 Cb u0 {3,S} {5,B} {9,B} +5 Cb u0 {4,B} {6,B} +6 Cb u0 {5,B} {7,B} +7 Cb u0 {6,B} {8,B} +8 Cb u0 {7,B} {9,B} +9 *2 Cb u0 {4,B} {8,B} {10,S} +10 *3 C u0 {1,S} {9,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" -Forbid a benzofulvenyl radical from isomerizing to 1H_naphthalene in one step using this family. No transition state was +Forbid a 1H_naphthalene radical from isomerizing to benzofulvenyl radical in one step using this family. No transition state was found for such a reaction. """, ) forbidden( - label = "Benzofulvenyl_2", - group = + label = "1H_naphthalene_2", + group = """ -1 *1 C u1 {4,S} -4 *3 Cs u0 {1,S} {5,S} {12,S} -5 Cd u0 {4,S} {6,D} -6 Cd u0 {5,D} {7,S} -7 Cb u0 {6,S} {8,B} {12,B} -8 Cb u0 {7,B} {9,B} -9 Cb u0 {8,B} {10,B} -10 Cb u0 {9,B} {11,B} -11 Cb u0 {10,B} {12,B} -12 *2 Cb u0 {4,S} {7,B} {11,B} +1 *1 Cs u1 {2,S} {10,S} +2 Cd u0 {1,S} {3,D} +3 Cd u0 {2,D} {4,S} +4 Cb u0 {3,S} {5,B} {9,B} +5 Cb u0 {4,B} {6,B} +6 Cb u0 {5,B} {7,B} +7 Cb u0 {6,B} {8,B} +8 Cb u0 {7,B} {9,B} +9 *2 Cb u0 {4,B} {8,B} {10,S} +10 *3 C u0 {1,S} {9,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" -Forbid a benzofulvenyl radical from isomerizing to 1H_naphthalene in one step using this family. No transition state was +Forbid a 1H_naphthalene radical from isomerizing to benzofulvenyl radical in one step using this family. No transition state was found for such a reaction. """, ) forbidden( - label = "1H_naphthalene_1", - group = + label = "Benzofulvenyl_1", + group = """ -1 *1 Cs u1 {3,S} {11,S} -3 Cd u0 {1,S} {4,D} -4 Cd u0 {3,D} {5,S} -5 Cb u0 {4,S} {6,B} {10,B} -6 Cb u0 {5,B} {7,B} -7 Cb u0 {6,B} {8,B} -8 Cb u0 {7,B} {9,B} -9 Cb u0 {8,B} {10,B} -10 *2 Cb u0 {5,B} {9,B} {11,S} -11 *3 C u0 {1,S} {10,S} +1 *1 C u1 {2,S} +2 *3 Cs u0 {1,S} {3,S} {10,S} +3 Cd u0 {2,S} {4,D} +4 Cd u0 {3,D} {5,S} +5 Cb u0 {4,S} {6,B} {10,B} +6 Cb u0 {5,B} {7,B} +7 Cb u0 {6,B} {8,B} +8 Cb u0 {7,B} {9,B} +9 Cb u0 {8,B} {10,B} +10 *2 Cb u0 {2,S} {5,B} {9,B} """, shortDesc = u"""""", - longDesc = + longDesc = u""" -Forbid a 1H_naphthalene radical from isomerizing to benzofulvenyl radical in one step using this family. No transition state was +Forbid a benzofulvenyl radical from isomerizing to 1H_naphthalene in one step using this family. No transition state was found for such a reaction. """, ) forbidden( - label = "1H_naphthalene_2", - group = + label = "Benzofulvenyl_2", + group = """ -1 *1 Cs u1 {3,S} {11,S} -3 Cd u0 {1,S} {4,D} -4 Cd u0 {3,D} {5,S} -5 Cb u0 {4,S} {6,B} {10,B} -6 Cb u0 {5,B} {7,B} -7 Cb u0 {6,B} {8,B} -8 Cb u0 {7,B} {9,B} -9 Cb u0 {8,B} {10,B} -10 *2 Cb u0 {5,B} {9,B} {11,S} -11 *3 C u0 {1,S} {10,S} +1 *1 C u1 {2,S} +2 *3 Cs u0 {1,S} {3,S} {10,S} +3 Cd u0 {2,S} {4,D} +4 Cd u0 {3,D} {5,S} +5 Cb u0 {4,S} {6,B} {10,B} +6 Cb u0 {5,B} {7,B} +7 Cb u0 {6,B} {8,B} +8 Cb u0 {7,B} {9,B} +9 Cb u0 {8,B} {10,B} +10 *2 Cb u0 {2,S} {5,B} {9,B} """, shortDesc = u"""""", - longDesc = + longDesc = u""" -Forbid a 1H_naphthalene radical from isomerizing to benzofulvenyl radical in one step using this family. No transition state was +Forbid a benzofulvenyl radical from isomerizing to 1H_naphthalene in one step using this family. No transition state was found for such a reaction. """, -) \ No newline at end of file +) + diff --git a/input/kinetics/families/Intra_R_Add_Exo_scission/training/reactions.py b/input/kinetics/families/Intra_R_Add_Exo_scission/training/reactions.py index 9005fbe359..475d8a1ec4 100644 --- a/input/kinetics/families/Intra_R_Add_Exo_scission/training/reactions.py +++ b/input/kinetics/families/Intra_R_Add_Exo_scission/training/reactions.py @@ -7,16 +7,13 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ - - - entry( - index = 1, + index = 0, label = "C10H9 <=> C10H9-2", - degeneracy = 1, + degeneracy = 1.0, duplicate = True, kinetics = Arrhenius(A=(7.179e+07, 's^-1'), n=1.101, Ea=(27.148, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C6H5_C4H4_all_TST_rates""", longDesc = u""" @@ -25,12 +22,12 @@ ) entry( - index = 2, + index = 1, label = "C10H9-3 <=> C10H9-4", - degeneracy = 1, + degeneracy = 1.0, duplicate = True, kinetics = Arrhenius(A=(7.809e+07, 's^-1'), n=1.057, Ea=(15.061, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C6H5_C4H4_all_TST_rates""", longDesc = u""" From 91f4336a132e6e361cde750bc3c4ba515f5a89b3 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Thu, 14 Jun 2018 15:07:52 -0400 Subject: [PATCH 154/203] rank update Intra_R_Add_Exocyclic --- .../families/Intra_R_Add_Exocyclic/groups.py | 2 + .../families/Intra_R_Add_Exocyclic/rules.py | 34 +- .../training/dictionary.txt | 1572 ++++++++--------- .../training/reactions.py | 446 +++-- 4 files changed, 1014 insertions(+), 1040 deletions(-) diff --git a/input/kinetics/families/Intra_R_Add_Exocyclic/groups.py b/input/kinetics/families/Intra_R_Add_Exocyclic/groups.py index 1f368a4fb3..38340ffe3a 100644 --- a/input/kinetics/families/Intra_R_Add_Exocyclic/groups.py +++ b/input/kinetics/families/Intra_R_Add_Exocyclic/groups.py @@ -11,6 +11,7 @@ reverse = "Ring_Open_Exo_Cycli_Radical" +reversible = True recipe(actions=[ ['CHANGE_BOND', '*2', -1, '*3'], ['FORM_BOND', '*1', 1, '*2'], @@ -3980,3 +3981,4 @@ Intra addition to double bond in ring should occur in Intra_R_Add_Endocyclic. """, ) + diff --git a/input/kinetics/families/Intra_R_Add_Exocyclic/rules.py b/input/kinetics/families/Intra_R_Add_Exocyclic/rules.py index 216f091bae..b7a0344393 100644 --- a/input/kinetics/families/Intra_R_Add_Exocyclic/rules.py +++ b/input/kinetics/families/Intra_R_Add_Exocyclic/rules.py @@ -36,7 +36,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, ) entry( @@ -50,7 +50,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, ) entry( @@ -64,7 +64,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, ) entry( @@ -78,7 +78,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, ) entry( @@ -92,7 +92,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, ) entry( @@ -106,7 +106,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations with 1d h.r. corrections""", longDesc = u""" @@ -139,7 +139,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Guess""", ) @@ -154,7 +154,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Guess""", ) @@ -169,7 +169,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Guess""", ) @@ -184,7 +184,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Guess""", ) @@ -199,7 +199,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Guess""", ) @@ -214,7 +214,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Guess""", ) @@ -229,7 +229,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Guess""", ) @@ -244,7 +244,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""BMK/cbsb7 + 1D-HR""", ) @@ -259,7 +259,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""BMK/cbsb7 + 1D-HR""", ) @@ -274,7 +274,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Guess, i.e. 821""", ) @@ -289,7 +289,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Guess, i.e. 822""", ) diff --git a/input/kinetics/families/Intra_R_Add_Exocyclic/training/dictionary.txt b/input/kinetics/families/Intra_R_Add_Exocyclic/training/dictionary.txt index a6ea2e3001..34049a44cc 100644 --- a/input/kinetics/families/Intra_R_Add_Exocyclic/training/dictionary.txt +++ b/input/kinetics/families/Intra_R_Add_Exocyclic/training/dictionary.txt @@ -1,310 +1,233 @@ -C10H11 +C10H7-4 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} -2 *5 C u0 p0 c0 {1,S} {4,S} {5,D} -3 C u0 p0 c0 {1,S} {6,D} {13,S} -4 *2 C u0 p0 c0 {2,S} {7,D} {14,S} -5 *7 C u0 p0 c0 {2,D} {8,S} {16,S} -6 C u0 p0 c0 {3,D} {7,S} {17,S} -7 *3 C u0 p0 c0 {4,D} {6,S} {15,S} -8 *6 C u0 p0 c0 {5,S} {9,D} {18,S} -9 *4 C u0 p0 c0 {8,D} {10,S} {19,S} -10 *1 C u1 p0 c0 {9,S} {20,S} {21,S} +1 *3 C u1 p0 c0 {8,D} {11,S} +2 C u0 p0 c0 {3,B} {6,B} {13,S} +3 C u0 p0 c0 {2,B} {5,B} {14,S} +4 *1 C u0 p0 c0 {7,D} {8,S} {17,S} +5 C u0 p0 c0 {3,B} {9,B} {15,S} +6 C u0 p0 c0 {2,B} {10,B} {12,S} +7 *4 C u0 p0 c0 {4,D} {9,S} {16,S} +8 *2 C u0 p0 c0 {1,D} {4,S} {10,S} +9 *6 C u0 p0 c0 {5,B} {7,S} {10,B} +10 *5 C u0 p0 c0 {6,B} {8,S} {9,B} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {10,S} - -C10H9-2 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,D} {4,S} -2 *5 C u0 p0 c0 {1,S} {8,D} {11,S} -3 *3 C u0 p0 c0 {1,D} {5,S} {12,S} -4 C u0 p0 c0 {1,S} {6,D} {13,S} -5 C u0 p0 c0 {3,S} {7,D} {15,S} -6 C u0 p0 c0 {4,D} {7,S} {16,S} -7 C u0 p0 c0 {5,D} {6,S} {17,S} -8 *6 C u0 p0 c0 {2,D} {9,S} {14,S} -9 *4 C u0 p0 c0 {8,S} {10,D} {18,S} -10 *1 C u1 p0 c0 {9,D} {19,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {4,S} -C10H9 +C10H7-3 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *5 C u0 p0 c0 {1,S} {8,D} {11,S} -3 *3 C u1 p0 c0 {1,S} {6,S} {12,S} -4 C u0 p0 c0 {1,S} {7,D} {13,S} -5 *1 C u0 p0 c0 {1,S} {9,D} {14,S} -6 C u0 p0 c0 {3,S} {10,D} {16,S} -7 C u0 p0 c0 {4,D} {10,S} {17,S} -8 *6 C u0 p0 c0 {2,D} {9,S} {15,S} -9 *4 C u0 p0 c0 {5,D} {8,S} {19,S} -10 C u0 p0 c0 {6,D} {7,S} {18,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} +1 *3 C u0 p0 c0 {3,T} {11,S} +2 *1 C u1 p0 c0 {4,D} {12,S} +3 *2 C u0 p0 c0 {1,T} {9,S} +4 *4 C u0 p0 c0 {2,D} {10,S} {13,S} +5 C u0 p0 c0 {6,B} {7,B} {15,S} +6 C u0 p0 c0 {5,B} {8,B} {16,S} +7 C u0 p0 c0 {5,B} {9,B} {14,S} +8 C u0 p0 c0 {6,B} {10,B} {17,S} +9 *5 C u0 p0 c0 {3,S} {7,B} {10,B} +10 *6 C u0 p0 c0 {4,S} {8,B} {9,B} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {10,S} -19 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {8,S} -C7H9 +C10H9-8 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} -2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -3 *2 C u0 p0 c0 {1,S} {5,S} {7,D} -4 C u0 p0 c0 {2,S} {5,D} {11,S} -5 C u0 p0 c0 {3,S} {4,D} {12,S} -6 *1 C u1 p0 c0 {1,S} {13,S} {14,S} -7 *3 C u0 p0 c0 {3,D} {15,S} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} +1 C u0 p0 c0 {5,D} {11,S} {12,S} +2 C u0 p0 c0 {3,D} {4,S} {14,S} +3 C u0 p0 c0 {2,D} {6,S} {13,S} +4 C u0 p0 c0 {2,S} {7,D} {15,S} +5 C u0 p0 c0 {1,D} {9,S} {16,S} +6 *3 C u1 p0 c0 {3,S} {10,S} {17,S} +7 C u0 p0 c0 {4,D} {10,S} {18,S} +8 *1 C u0 p0 c0 {9,D} {10,S} {19,S} +9 *4 C u0 p0 c0 {5,S} {8,D} {10,S} +10 *2 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} -C7H9-4 +C7H9-6 multiplicity 2 -1 *4 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} -2 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} -3 *2 C u0 p0 c0 {1,S} {6,S} {7,D} -4 *1 C u1 p0 c0 {1,S} {2,S} {12,S} -5 C u0 p0 c0 {2,S} {6,D} {13,S} -6 C u0 p0 c0 {3,S} {5,D} {14,S} -7 *3 C u0 p0 c0 {3,D} {15,S} {16,S} +1 *3 C u1 p0 c0 {7,S} {8,S} {9,S} +2 *7 C u0 p0 c0 {3,S} {5,D} {10,S} +3 *6 C u0 p0 c0 {2,S} {4,D} {11,S} +4 *4 C u0 p0 c0 {3,D} {6,S} {13,S} +5 *5 C u0 p0 c0 {2,D} {7,S} {12,S} +6 *1 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} +7 *2 C u0 p0 c0 {1,S} {5,S} {6,S} {16,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} - -C7H9-2 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} -2 *4 C u0 p0 c0 {1,S} {3,S} {4,S} {8,S} -3 *1 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} -4 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} -5 C u0 p0 c0 {1,S} {6,D} {14,S} -6 C u0 p0 c0 {4,S} {5,D} {13,S} -7 *3 C u1 p0 c0 {1,S} {15,S} {16,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} - -C7H9-3 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} -2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {8,S} -3 *4 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} -4 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} -5 C u0 p0 c0 {1,S} {6,D} {14,S} -6 C u0 p0 c0 {4,S} {5,D} {13,S} -7 *3 C u1 p0 c0 {1,S} {15,S} {16,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {7,S} -C10H11-3 +C9H9-12 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} -2 *2 C u0 p0 c0 {1,S} {5,D} {12,S} -3 C u0 p0 c0 {1,S} {6,D} {13,S} -4 *8 C u0 p0 c0 {1,S} {7,D} {14,S} -5 *3 C u0 p0 c0 {2,D} {6,S} {15,S} -6 C u0 p0 c0 {3,D} {5,S} {16,S} -7 *7 C u0 p0 c0 {4,D} {8,S} {17,S} -8 *6 C u0 p0 c0 {7,S} {9,D} {18,S} -9 *4 C u0 p0 c0 {8,D} {10,S} {19,S} -10 *1 C u1 p0 c0 {9,S} {20,S} {21,S} +1 *3 C u1 p0 c0 {9,S} {10,S} {11,S} +2 C u0 p0 c0 {3,B} {4,B} {13,S} +3 C u0 p0 c0 {2,B} {5,B} {14,S} +4 C u0 p0 c0 {2,B} {7,B} {12,S} +5 C u0 p0 c0 {3,B} {6,B} {15,S} +6 *4 C u0 p0 c0 {5,B} {7,B} {8,S} +7 *5 C u0 p0 c0 {4,B} {6,B} {9,S} +8 *1 C u0 p0 c0 {6,S} {9,S} {16,S} {17,S} +9 *2 C u0 p0 c0 {1,S} {7,S} {8,S} {18,S} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} -C10H11-2 +C9H9-10 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} -2 *1 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} -3 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} -4 *5 C u0 p0 c0 {1,S} {3,S} {8,D} -5 *3 C u1 p0 c0 {1,S} {9,S} {17,S} -6 *4 C u0 p0 c0 {2,S} {10,D} {18,S} -7 C u0 p0 c0 {3,S} {9,D} {16,S} -8 *7 C u0 p0 c0 {4,D} {10,S} {19,S} -9 C u0 p0 c0 {5,S} {7,D} {20,S} -10 *6 C u0 p0 c0 {6,D} {8,S} {21,S} +1 *3 C u1 p0 c0 {9,S} {10,S} {11,S} +2 C u0 p0 c0 {3,B} {4,B} {13,S} +3 C u0 p0 c0 {2,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {6,B} {14,S} +5 C u0 p0 c0 {3,B} {7,B} {15,S} +6 *4 C u0 p0 c0 {4,B} {7,B} {8,S} +7 *1 C u0 p0 c0 {5,B} {6,B} {9,S} +8 *5 C u0 p0 c0 {6,S} {9,S} {16,S} {17,S} +9 *2 C u0 p0 c0 {1,S} {7,S} {8,S} {18,S} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} -C10H11-5 +C9H9-11 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} -2 *5 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} -3 *1 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} -4 *3 C u1 p0 c0 {1,S} {7,S} {8,S} -5 *6 C u0 p0 c0 {2,S} {6,D} {16,S} -6 *4 C u0 p0 c0 {3,S} {5,D} {17,S} -7 C u0 p0 c0 {4,S} {10,D} {18,S} -8 C u0 p0 c0 {4,S} {9,D} {19,S} -9 C u0 p0 c0 {8,D} {10,S} {20,S} -10 C u0 p0 c0 {7,D} {9,S} {21,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} +1 *3 C u0 p0 c0 {5,D} {12,S} {13,S} +2 *1 C u1 p0 c0 {8,S} {10,S} {11,S} +3 C u0 p0 c0 {4,B} {6,B} {15,S} +4 C u0 p0 c0 {3,B} {7,B} {16,S} +5 *2 C u0 p0 c0 {1,D} {9,S} {18,S} +6 C u0 p0 c0 {3,B} {9,B} {14,S} +7 C u0 p0 c0 {4,B} {8,B} {17,S} +8 *4 C u0 p0 c0 {2,S} {7,B} {9,B} +9 *5 C u0 p0 c0 {5,S} {6,B} {8,B} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {5,S} -C10H11-4 +C9H11-4 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} -2 *5 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} -3 *1 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} -4 *3 C u1 p0 c0 {1,S} {8,S} {17,S} -5 C u0 p0 c0 {2,S} {8,D} {15,S} -6 *8 C u0 p0 c0 {2,S} {9,D} {16,S} -7 *4 C u0 p0 c0 {3,S} {10,D} {18,S} -8 C u0 p0 c0 {4,S} {5,D} {19,S} -9 *7 C u0 p0 c0 {6,D} {10,S} {20,S} -10 *6 C u0 p0 c0 {7,D} {9,S} {21,S} +1 C u0 p0 c0 {2,D} {3,S} {11,S} +2 C u0 p0 c0 {1,D} {4,S} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {12,S} +4 *3 C u1 p0 c0 {2,S} {9,S} {13,S} +5 C u0 p0 c0 {3,D} {9,S} {14,S} +6 C u0 p0 c0 {8,S} {15,S} {16,S} {17,S} +7 *1 C u0 p0 c0 {8,S} {9,S} {18,S} {19,S} +8 *4 C u0 p0 c0 {6,S} {7,S} {9,S} {20,S} +9 *2 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} -C10H11-6 +C9H11-2 multiplicity 2 -1 *5 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} -2 *3 C u0 p0 c0 {3,D} {5,S} {6,S} -3 *2 C u0 p0 c0 {1,S} {2,D} {13,S} -4 *6 C u0 p0 c0 {1,S} {9,D} {14,S} -5 C u0 p0 c0 {2,S} {8,D} {16,S} -6 C u0 p0 c0 {2,S} {7,D} {17,S} -7 C u0 p0 c0 {6,D} {8,S} {18,S} -8 C u0 p0 c0 {5,D} {7,S} {19,S} -9 *4 C u0 p0 c0 {4,D} {10,S} {15,S} -10 *1 C u1 p0 c0 {9,S} {20,S} {21,S} +1 C u0 p0 c0 {2,D} {3,S} {11,S} +2 C u0 p0 c0 {1,D} {4,S} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {12,S} +4 *3 C u1 p0 c0 {2,S} {9,S} {13,S} +5 C u0 p0 c0 {3,D} {9,S} {14,S} +6 C u0 p0 c0 {8,S} {15,S} {16,S} {17,S} +7 *4 C u0 p0 c0 {8,S} {9,S} {18,S} {19,S} +8 *1 C u0 p0 c0 {6,S} {7,S} {9,S} {20,S} +9 *2 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {9,S} -16 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} -C10H9-3 +C9H11-3 multiplicity 2 -1 *1 C u1 p0 c0 {3,D} {11,S} -2 *3 C u0 p0 c0 {6,D} {12,S} {13,S} -3 *4 C u0 p0 c0 {1,D} {9,S} {14,S} -4 C u0 p0 c0 {5,B} {7,B} {18,S} -5 C u0 p0 c0 {4,B} {8,B} {16,S} -6 *2 C u0 p0 c0 {2,D} {10,S} {19,S} -7 C u0 p0 c0 {4,B} {10,B} {17,S} -8 C u0 p0 c0 {5,B} {9,B} {15,S} -9 *6 C u0 p0 c0 {3,S} {8,B} {10,B} -10 *5 C u0 p0 c0 {6,S} {7,B} {9,B} +1 *1 C u1 p0 c0 {9,S} {10,S} {11,S} +2 C u0 p0 c0 {3,B} {5,B} {13,S} +3 C u0 p0 c0 {2,B} {4,B} {14,S} +4 C u0 p0 c0 {3,B} {6,B} {15,S} +5 *3 C u0 p0 c0 {2,B} {7,B} {12,S} +6 C u0 p0 c0 {4,B} {7,B} {16,S} +7 *2 C u0 p0 c0 {5,B} {6,B} {9,S} +8 C u0 p0 c0 {9,S} {17,S} {18,S} {19,S} +9 *4 C u0 p0 c0 {1,S} {7,S} {8,S} {20,S} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {2,S} 14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} -C10H9-4 +C6H9-2 multiplicity 2 -1 *3 C u1 p0 c0 {10,S} {11,S} {12,S} -2 C u0 p0 c0 {3,B} {5,B} {16,S} -3 C u0 p0 c0 {2,B} {4,B} {14,S} -4 C u0 p0 c0 {3,B} {8,B} {13,S} -5 C u0 p0 c0 {2,B} {9,B} {15,S} -6 *4 C u0 p0 c0 {7,D} {8,S} {17,S} -7 *1 C u0 p0 c0 {6,D} {10,S} {18,S} -8 *6 C u0 p0 c0 {4,B} {6,S} {9,B} -9 *5 C u0 p0 c0 {5,B} {8,B} {10,S} -10 *2 C u0 p0 c0 {1,S} {7,S} {9,S} {19,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {10,S} +1 *3 C u1 p0 c0 {6,S} {7,S} {8,S} +2 *6 C u0 p0 c0 {3,D} {4,S} {9,S} +3 *4 C u0 p0 c0 {2,D} {5,S} {10,S} +4 *5 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +5 *1 C u0 p0 c0 {3,S} {6,S} {13,S} {14,S} +6 *2 C u0 p0 c0 {1,S} {4,S} {5,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} C10H7 multiplicity 2 @@ -326,26 +249,6 @@ multiplicity 2 16 H u0 p0 c0 {9,S} 17 H u0 p0 c0 {8,S} -C10H7-2 -multiplicity 2 -1 *3 C u1 p0 c0 {8,D} {11,S} -2 C u0 p0 c0 {3,B} {5,B} {13,S} -3 C u0 p0 c0 {2,B} {7,B} {12,S} -4 *5 C u0 p0 c0 {6,D} {8,S} {17,S} -5 C u0 p0 c0 {2,B} {9,B} {14,S} -6 *6 C u0 p0 c0 {4,D} {9,S} {15,S} -7 C u0 p0 c0 {3,B} {10,B} {16,S} -8 *2 C u0 p0 c0 {1,D} {4,S} {10,S} -9 *4 C u0 p0 c0 {5,B} {6,S} {10,B} -10 *1 C u0 p0 c0 {7,B} {8,S} {9,B} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {4,S} - C9H9 multiplicity 2 1 *1 C u1 p0 c0 {2,D} {9,S} @@ -367,45 +270,112 @@ multiplicity 2 17 H u0 p0 c0 {9,S} 18 H u0 p0 c0 {9,S} -C9H9-2 +C10H9-13 multiplicity 2 -1 C u0 p0 c0 {2,D} {3,S} {11,S} -2 C u0 p0 c0 {1,D} {4,S} {10,S} -3 C u0 p0 c0 {1,S} {5,D} {12,S} -4 *3 C u1 p0 c0 {2,S} {9,S} {13,S} -5 C u0 p0 c0 {3,D} {9,S} {14,S} -6 *4 C u0 p0 c0 {7,D} {9,S} {15,S} -7 *1 C u0 p0 c0 {6,D} {8,S} {9,S} -8 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} -9 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -10 H u0 p0 c0 {2,S} +1 *3 C u0 p0 c0 {2,T} {11,S} +2 *2 C u0 p0 c0 {1,T} {10,S} +3 *1 C u1 p0 c0 {10,S} {12,S} {13,S} +4 C u0 p0 c0 {5,B} {7,B} {15,S} +5 C u0 p0 c0 {4,B} {6,B} {16,S} +6 C u0 p0 c0 {5,B} {8,B} {17,S} +7 C u0 p0 c0 {4,B} {9,B} {14,S} +8 C u0 p0 c0 {6,B} {9,B} {18,S} +9 C u0 p0 c0 {7,B} {8,B} {10,S} +10 *4 C u0 p0 c0 {2,S} {3,S} {9,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {10,S} + +C9H11 +multiplicity 2 +1 C u0 p0 c0 {2,B} {4,B} {11,S} +2 C u0 p0 c0 {1,B} {3,B} {12,S} +3 C u0 p0 c0 {2,B} {5,B} {13,S} +4 *3 C u0 p0 c0 {1,B} {7,B} {10,S} +5 C u0 p0 c0 {3,B} {7,B} {14,S} +6 *1 C u1 p0 c0 {8,S} {9,S} {15,S} +7 *2 C u0 p0 c0 {4,B} {5,B} {9,S} +8 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +9 *4 C u0 p0 c0 {6,S} {7,S} {19,S} {20,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} + +C10H9 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *5 C u0 p0 c0 {1,S} {8,D} {11,S} +3 *3 C u1 p0 c0 {1,S} {6,S} {12,S} +4 C u0 p0 c0 {1,S} {7,D} {13,S} +5 *1 C u0 p0 c0 {1,S} {9,D} {14,S} +6 C u0 p0 c0 {3,S} {10,D} {16,S} +7 C u0 p0 c0 {4,D} {10,S} {17,S} +8 *6 C u0 p0 c0 {2,D} {9,S} {15,S} +9 *4 C u0 p0 c0 {5,D} {8,S} {19,S} +10 C u0 p0 c0 {6,D} {7,S} {18,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {9,S} + +C9H9-8 +multiplicity 2 +1 C u0 p0 c0 {7,D} {10,S} {11,S} +2 C u0 p0 c0 {3,D} {4,S} {14,S} +3 C u0 p0 c0 {2,D} {5,S} {12,S} +4 C u0 p0 c0 {2,S} {6,D} {13,S} +5 *3 C u1 p0 c0 {3,S} {9,S} {15,S} +6 C u0 p0 c0 {4,D} {9,S} {16,S} +7 *1 C u0 p0 c0 {1,D} {8,S} {9,S} +8 *4 C u0 p0 c0 {7,S} {9,S} {17,S} {18,S} +9 *2 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {8,S} 18 H u0 p0 c0 {8,S} -C9H9-3 +C9H9-9 multiplicity 2 -1 *1 C u1 p0 c0 {7,D} {10,S} -2 C u0 p0 c0 {3,B} {5,B} {12,S} -3 C u0 p0 c0 {2,B} {4,B} {13,S} -4 C u0 p0 c0 {3,B} {6,B} {15,S} -5 *3 C u0 p0 c0 {2,B} {8,B} {11,S} -6 C u0 p0 c0 {4,B} {8,B} {14,S} -7 *4 C u0 p0 c0 {1,D} {8,S} {9,S} -8 *2 C u0 p0 c0 {5,B} {6,B} {7,S} -9 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {9,S} +1 *1 C u1 p0 c0 {3,B} {8,B} +2 *3 C u0 p0 c0 {7,D} {10,S} {11,S} +3 C u0 p0 c0 {1,B} {4,B} {12,S} +4 C u0 p0 c0 {3,B} {5,B} {13,S} +5 C u0 p0 c0 {4,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {8,B} {15,S} +7 *2 C u0 p0 c0 {2,D} {9,S} {16,S} +8 *4 C u0 p0 c0 {1,B} {6,B} {9,S} +9 *5 C u0 p0 c0 {7,S} {8,S} {17,S} {18,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} 17 H u0 p0 c0 {9,S} 18 H u0 p0 c0 {9,S} @@ -493,134 +463,130 @@ multiplicity 2 17 H u0 p0 c0 {9,S} 18 H u0 p0 c0 {9,S} -C9H9-8 +C6H9 multiplicity 2 -1 C u0 p0 c0 {7,D} {10,S} {11,S} -2 C u0 p0 c0 {3,D} {4,S} {14,S} -3 C u0 p0 c0 {2,D} {5,S} {12,S} -4 C u0 p0 c0 {2,S} {6,D} {13,S} -5 *3 C u1 p0 c0 {3,S} {9,S} {15,S} -6 C u0 p0 c0 {4,D} {9,S} {16,S} -7 *1 C u0 p0 c0 {1,D} {8,S} {9,S} -8 *4 C u0 p0 c0 {7,S} {9,S} {17,S} {18,S} -9 *2 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +1 *1 C u1 p0 c0 {3,S} {9,S} {10,S} +2 *3 C u0 p0 c0 {4,D} {7,S} {8,S} +3 *4 C u0 p0 c0 {1,S} {5,D} {11,S} +4 *2 C u0 p0 c0 {2,D} {6,S} {12,S} +5 *6 C u0 p0 c0 {3,D} {6,S} {13,S} +6 *5 C u0 p0 c0 {4,S} {5,S} {14,S} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} -C9H9-9 +C9H9-2 multiplicity 2 -1 *1 C u1 p0 c0 {3,B} {8,B} -2 *3 C u0 p0 c0 {7,D} {10,S} {11,S} -3 C u0 p0 c0 {1,B} {4,B} {12,S} -4 C u0 p0 c0 {3,B} {5,B} {13,S} -5 C u0 p0 c0 {4,B} {6,B} {14,S} -6 C u0 p0 c0 {5,B} {8,B} {15,S} -7 *2 C u0 p0 c0 {2,D} {9,S} {16,S} -8 *4 C u0 p0 c0 {1,B} {6,B} {9,S} -9 *5 C u0 p0 c0 {7,S} {8,S} {17,S} {18,S} +1 C u0 p0 c0 {2,D} {3,S} {11,S} +2 C u0 p0 c0 {1,D} {4,S} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {12,S} +4 *3 C u1 p0 c0 {2,S} {9,S} {13,S} +5 C u0 p0 c0 {3,D} {9,S} {14,S} +6 *4 C u0 p0 c0 {7,D} {9,S} {15,S} +7 *1 C u0 p0 c0 {6,D} {8,S} {9,S} +8 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} +9 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {9,S} - -C9H9-10 -multiplicity 2 -1 *3 C u1 p0 c0 {9,S} {10,S} {11,S} -2 C u0 p0 c0 {3,B} {4,B} {13,S} -3 C u0 p0 c0 {2,B} {5,B} {12,S} -4 C u0 p0 c0 {2,B} {6,B} {14,S} -5 C u0 p0 c0 {3,B} {7,B} {15,S} -6 *4 C u0 p0 c0 {4,B} {7,B} {8,S} -7 *1 C u0 p0 c0 {5,B} {6,B} {9,S} -8 *5 C u0 p0 c0 {6,S} {9,S} {16,S} {17,S} -9 *2 C u0 p0 c0 {1,S} {7,S} {8,S} {18,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {8,S} 17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {8,S} -C9H9-11 +C9H9-3 multiplicity 2 -1 *3 C u0 p0 c0 {5,D} {12,S} {13,S} -2 *1 C u1 p0 c0 {8,S} {10,S} {11,S} -3 C u0 p0 c0 {4,B} {6,B} {15,S} -4 C u0 p0 c0 {3,B} {7,B} {16,S} -5 *2 C u0 p0 c0 {1,D} {9,S} {18,S} -6 C u0 p0 c0 {3,B} {9,B} {14,S} -7 C u0 p0 c0 {4,B} {8,B} {17,S} -8 *4 C u0 p0 c0 {2,S} {7,B} {9,B} -9 *5 C u0 p0 c0 {5,S} {6,B} {8,B} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} +1 *1 C u1 p0 c0 {7,D} {10,S} +2 C u0 p0 c0 {3,B} {5,B} {12,S} +3 C u0 p0 c0 {2,B} {4,B} {13,S} +4 C u0 p0 c0 {3,B} {6,B} {15,S} +5 *3 C u0 p0 c0 {2,B} {8,B} {11,S} +6 C u0 p0 c0 {4,B} {8,B} {14,S} +7 *4 C u0 p0 c0 {1,D} {8,S} {9,S} +8 *2 C u0 p0 c0 {5,B} {6,B} {7,S} +9 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} -C9H9-12 +C10H9-11 multiplicity 2 -1 *3 C u1 p0 c0 {9,S} {10,S} {11,S} -2 C u0 p0 c0 {3,B} {4,B} {13,S} -3 C u0 p0 c0 {2,B} {5,B} {14,S} -4 C u0 p0 c0 {2,B} {7,B} {12,S} -5 C u0 p0 c0 {3,B} {6,B} {15,S} -6 *4 C u0 p0 c0 {5,B} {7,B} {8,S} -7 *5 C u0 p0 c0 {4,B} {6,B} {9,S} -8 *1 C u0 p0 c0 {6,S} {9,S} {16,S} {17,S} -9 *2 C u0 p0 c0 {1,S} {7,S} {8,S} {18,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} +1 *1 C u1 p0 c0 {3,D} {10,S} +2 *3 C u0 p0 c0 {4,D} {11,S} {12,S} +3 *4 C u0 p0 c0 {1,D} {4,S} {13,S} +4 *2 C u0 p0 c0 {2,D} {3,S} {19,S} +5 C u0 p0 c0 {6,B} {8,B} {15,S} +6 C u0 p0 c0 {5,B} {7,B} {16,S} +7 C u0 p0 c0 {6,B} {9,B} {17,S} +8 C u0 p0 c0 {5,B} {10,B} {14,S} +9 C u0 p0 c0 {7,B} {10,B} {18,S} +10 C u0 p0 c0 {1,S} {8,B} {9,B} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {8,S} 15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} 18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {4,S} -C10H9-5 +C10H9-10 multiplicity 2 -1 *1 C u1 p0 c0 {9,D} {11,S} -2 *3 C u0 p0 c0 {3,D} {12,S} {13,S} -3 *2 C u0 p0 c0 {2,D} {9,S} {19,S} -4 C u0 p0 c0 {5,B} {7,B} {15,S} -5 C u0 p0 c0 {4,B} {6,B} {16,S} -6 C u0 p0 c0 {5,B} {8,B} {17,S} -7 C u0 p0 c0 {4,B} {10,B} {14,S} -8 C u0 p0 c0 {6,B} {10,B} {18,S} -9 *4 C u0 p0 c0 {1,D} {3,S} {10,S} -10 C u0 p0 c0 {7,B} {8,B} {9,S} +1 C u0 p0 c0 {5,D} {11,S} {12,S} +2 C u0 p0 c0 {3,D} {4,S} {14,S} +3 C u0 p0 c0 {2,D} {6,S} {13,S} +4 C u0 p0 c0 {2,S} {7,D} {15,S} +5 C u0 p0 c0 {1,D} {9,S} {16,S} +6 *3 C u1 p0 c0 {3,S} {10,S} {17,S} +7 C u0 p0 c0 {4,D} {10,S} {18,S} +8 *4 C u0 p0 c0 {9,D} {10,S} {19,S} +9 *1 C u0 p0 c0 {5,S} {8,D} {10,S} +10 *2 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} 15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} -C10H9-6 +C7H9-4 +multiplicity 2 +1 *4 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} +3 *2 C u0 p0 c0 {1,S} {6,S} {7,D} +4 *1 C u1 p0 c0 {1,S} {2,S} {12,S} +5 C u0 p0 c0 {2,S} {6,D} {13,S} +6 C u0 p0 c0 {3,S} {5,D} {14,S} +7 *3 C u0 p0 c0 {3,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C10H9-12 multiplicity 2 1 *3 C u1 p0 c0 {10,S} {11,S} {12,S} 2 C u0 p0 c0 {3,B} {5,B} {14,S} @@ -628,9 +594,9 @@ multiplicity 2 4 C u0 p0 c0 {3,B} {6,B} {16,S} 5 C u0 p0 c0 {2,B} {8,B} {13,S} 6 C u0 p0 c0 {4,B} {8,B} {17,S} -7 *1 C u0 p0 c0 {9,D} {10,S} {18,S} +7 *4 C u0 p0 c0 {9,D} {10,S} {18,S} 8 C u0 p0 c0 {5,B} {6,B} {9,S} -9 *4 C u0 p0 c0 {7,D} {8,S} {10,S} +9 *1 C u0 p0 c0 {7,D} {8,S} {10,S} 10 *2 C u0 p0 c0 {1,S} {7,S} {9,S} {19,S} 11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {1,S} @@ -642,441 +608,450 @@ multiplicity 2 18 H u0 p0 c0 {7,S} 19 H u0 p0 c0 {10,S} -C10H9-7 +C7H9-2 multiplicity 2 -1 *1 C u1 p0 c0 {9,D} {11,S} -2 C u0 p0 c0 {3,D} {12,S} {13,S} -3 C u0 p0 c0 {2,D} {9,S} {19,S} -4 C u0 p0 c0 {5,B} {7,B} {15,S} -5 C u0 p0 c0 {4,B} {6,B} {16,S} -6 C u0 p0 c0 {5,B} {8,B} {17,S} -7 *3 C u0 p0 c0 {4,B} {10,B} {14,S} -8 C u0 p0 c0 {6,B} {10,B} {18,S} -9 *4 C u0 p0 c0 {1,D} {3,S} {10,S} -10 *2 C u0 p0 c0 {7,B} {8,B} {9,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {4,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {6,D} {14,S} +6 C u0 p0 c0 {4,S} {5,D} {13,S} +7 *3 C u1 p0 c0 {1,S} {15,S} {16,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C7H9-3 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {8,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {6,D} {14,S} +6 C u0 p0 c0 {4,S} {5,D} {13,S} +7 *3 C u1 p0 c0 {1,S} {15,S} {16,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C10H11-8 +multiplicity 2 +1 *7 C u0 p0 c0 {2,S} {7,D} {12,S} +2 *6 C u0 p0 c0 {1,S} {5,D} {13,S} +3 C u0 p0 c0 {4,D} {6,S} {11,S} +4 C u0 p0 c0 {3,D} {8,S} {14,S} +5 *4 C u0 p0 c0 {2,D} {9,S} {17,S} +6 *3 C u1 p0 c0 {3,S} {10,S} {15,S} +7 *5 C u0 p0 c0 {1,D} {10,S} {16,S} +8 C u0 p0 c0 {4,S} {10,S} {18,S} {19,S} +9 *1 C u0 p0 c0 {5,S} {10,S} {20,S} {21,S} +10 *2 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {9,S} + +C10H9-16 +multiplicity 2 +1 *3 C u1 p0 c0 {7,D} {11,S} +2 C u0 p0 c0 {3,B} {5,B} {13,S} +3 C u0 p0 c0 {2,B} {4,B} {14,S} +4 C u0 p0 c0 {3,B} {6,B} {15,S} +5 C u0 p0 c0 {2,B} {8,B} {12,S} +6 C u0 p0 c0 {4,B} {8,B} {16,S} +7 *2 C u0 p0 c0 {1,D} {9,S} {10,S} +8 C u0 p0 c0 {5,B} {6,B} {10,S} +9 *4 C u0 p0 c0 {7,S} {10,S} {17,S} {18,S} +10 *1 C u0 p0 c0 {7,S} {8,S} {9,S} {19,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} -C10H9-8 +C10H11-3 multiplicity 2 -1 C u0 p0 c0 {5,D} {11,S} {12,S} -2 C u0 p0 c0 {3,D} {4,S} {14,S} -3 C u0 p0 c0 {2,D} {6,S} {13,S} -4 C u0 p0 c0 {2,S} {7,D} {15,S} -5 C u0 p0 c0 {1,D} {9,S} {16,S} -6 *3 C u1 p0 c0 {3,S} {10,S} {17,S} -7 C u0 p0 c0 {4,D} {10,S} {18,S} -8 *1 C u0 p0 c0 {9,D} {10,S} {19,S} -9 *4 C u0 p0 c0 {5,S} {8,D} {10,S} -10 *2 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +1 *5 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *2 C u0 p0 c0 {1,S} {5,D} {12,S} +3 C u0 p0 c0 {1,S} {6,D} {13,S} +4 *8 C u0 p0 c0 {1,S} {7,D} {14,S} +5 *3 C u0 p0 c0 {2,D} {6,S} {15,S} +6 C u0 p0 c0 {3,D} {5,S} {16,S} +7 *7 C u0 p0 c0 {4,D} {8,S} {17,S} +8 *6 C u0 p0 c0 {7,S} {9,D} {18,S} +9 *4 C u0 p0 c0 {8,D} {10,S} {19,S} +10 *1 C u1 p0 c0 {9,S} {20,S} {21,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} -C10H9-9 +C10H11-2 multiplicity 2 -1 *1 C u1 p0 c0 {3,S} {4,D} -2 C u0 p0 c0 {3,D} {11,S} {12,S} -3 C u0 p0 c0 {1,S} {2,D} {14,S} -4 *4 C u0 p0 c0 {1,D} {10,S} {13,S} -5 C u0 p0 c0 {6,B} {8,B} {16,S} -6 C u0 p0 c0 {5,B} {7,B} {17,S} -7 C u0 p0 c0 {6,B} {9,B} {18,S} -8 *3 C u0 p0 c0 {5,B} {10,B} {15,S} -9 C u0 p0 c0 {7,B} {10,B} {19,S} -10 *2 C u0 p0 c0 {4,S} {8,B} {9,B} -11 H u0 p0 c0 {2,S} +1 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} +4 *5 C u0 p0 c0 {1,S} {3,S} {8,D} +5 *3 C u1 p0 c0 {1,S} {9,S} {17,S} +6 *4 C u0 p0 c0 {2,S} {10,D} {18,S} +7 C u0 p0 c0 {3,S} {9,D} {16,S} +8 *7 C u0 p0 c0 {4,D} {10,S} {19,S} +9 C u0 p0 c0 {5,S} {7,D} {20,S} +10 *6 C u0 p0 c0 {6,D} {8,S} {21,S} +11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {2,S} 14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} -C10H9-10 +C10H11-5 multiplicity 2 -1 C u0 p0 c0 {5,D} {11,S} {12,S} -2 C u0 p0 c0 {3,D} {4,S} {14,S} -3 C u0 p0 c0 {2,D} {6,S} {13,S} -4 C u0 p0 c0 {2,S} {7,D} {15,S} -5 C u0 p0 c0 {1,D} {9,S} {16,S} -6 *3 C u1 p0 c0 {3,S} {10,S} {17,S} -7 C u0 p0 c0 {4,D} {10,S} {18,S} -8 *4 C u0 p0 c0 {9,D} {10,S} {19,S} -9 *1 C u0 p0 c0 {5,S} {8,D} {10,S} -10 *2 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 *1 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +4 *3 C u1 p0 c0 {1,S} {7,S} {8,S} +5 *6 C u0 p0 c0 {2,S} {6,D} {16,S} +6 *4 C u0 p0 c0 {3,S} {5,D} {17,S} +7 C u0 p0 c0 {4,S} {10,D} {18,S} +8 C u0 p0 c0 {4,S} {9,D} {19,S} +9 C u0 p0 c0 {8,D} {10,S} {20,S} +10 C u0 p0 c0 {7,D} {9,S} {21,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} 16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {7,S} 19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} -C10H9-11 +C10H11-4 multiplicity 2 -1 *1 C u1 p0 c0 {3,D} {10,S} -2 *3 C u0 p0 c0 {4,D} {11,S} {12,S} -3 *4 C u0 p0 c0 {1,D} {4,S} {13,S} -4 *2 C u0 p0 c0 {2,D} {3,S} {19,S} -5 C u0 p0 c0 {6,B} {8,B} {15,S} -6 C u0 p0 c0 {5,B} {7,B} {16,S} -7 C u0 p0 c0 {6,B} {9,B} {17,S} -8 C u0 p0 c0 {5,B} {10,B} {14,S} -9 C u0 p0 c0 {7,B} {10,B} {18,S} -10 C u0 p0 c0 {1,S} {8,B} {9,B} -11 H u0 p0 c0 {2,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} +3 *1 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 *3 C u1 p0 c0 {1,S} {8,S} {17,S} +5 C u0 p0 c0 {2,S} {8,D} {15,S} +6 *8 C u0 p0 c0 {2,S} {9,D} {16,S} +7 *4 C u0 p0 c0 {3,S} {10,D} {18,S} +8 C u0 p0 c0 {4,S} {5,D} {19,S} +9 *7 C u0 p0 c0 {6,D} {10,S} {20,S} +10 *6 C u0 p0 c0 {7,D} {9,S} {21,S} +11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-7 +multiplicity 2 +1 *1 C u1 p0 c0 {2,S} {11,S} {12,S} +2 *4 C u0 p0 c0 {1,S} {4,D} {18,S} +3 *7 C u0 p0 c0 {4,S} {7,D} {16,S} +4 *6 C u0 p0 c0 {2,D} {3,S} {17,S} +5 C u0 p0 c0 {6,S} {8,D} {15,S} +6 *3 C u0 p0 c0 {5,S} {9,D} {13,S} +7 *5 C u0 p0 c0 {3,D} {9,S} {14,S} +8 C u0 p0 c0 {5,D} {10,S} {19,S} +9 *2 C u0 p0 c0 {6,D} {7,S} {10,S} +10 C u0 p0 c0 {8,S} {9,S} {20,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} -C10H9-12 +C10H11-6 multiplicity 2 -1 *3 C u1 p0 c0 {10,S} {11,S} {12,S} -2 C u0 p0 c0 {3,B} {5,B} {14,S} -3 C u0 p0 c0 {2,B} {4,B} {15,S} -4 C u0 p0 c0 {3,B} {6,B} {16,S} -5 C u0 p0 c0 {2,B} {8,B} {13,S} -6 C u0 p0 c0 {4,B} {8,B} {17,S} -7 *4 C u0 p0 c0 {9,D} {10,S} {18,S} -8 C u0 p0 c0 {5,B} {6,B} {9,S} -9 *1 C u0 p0 c0 {7,D} {8,S} {10,S} -10 *2 C u0 p0 c0 {1,S} {7,S} {9,S} {19,S} +1 *5 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +2 *3 C u0 p0 c0 {3,D} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,S} {2,D} {13,S} +4 *6 C u0 p0 c0 {1,S} {9,D} {14,S} +5 C u0 p0 c0 {2,S} {8,D} {16,S} +6 C u0 p0 c0 {2,S} {7,D} {17,S} +7 C u0 p0 c0 {6,D} {8,S} {18,S} +8 C u0 p0 c0 {5,D} {7,S} {19,S} +9 *4 C u0 p0 c0 {4,D} {10,S} {15,S} +10 *1 C u1 p0 c0 {9,S} {20,S} {21,S} 11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} -C10H9-13 +C10H9-5 multiplicity 2 -1 *3 C u0 p0 c0 {2,T} {11,S} -2 *2 C u0 p0 c0 {1,T} {10,S} -3 *1 C u1 p0 c0 {10,S} {12,S} {13,S} +1 *1 C u1 p0 c0 {9,D} {11,S} +2 *3 C u0 p0 c0 {3,D} {12,S} {13,S} +3 *2 C u0 p0 c0 {2,D} {9,S} {19,S} 4 C u0 p0 c0 {5,B} {7,B} {15,S} 5 C u0 p0 c0 {4,B} {6,B} {16,S} 6 C u0 p0 c0 {5,B} {8,B} {17,S} -7 C u0 p0 c0 {4,B} {9,B} {14,S} -8 C u0 p0 c0 {6,B} {9,B} {18,S} -9 C u0 p0 c0 {7,B} {8,B} {10,S} -10 *4 C u0 p0 c0 {2,S} {3,S} {9,S} {19,S} +7 C u0 p0 c0 {4,B} {10,B} {14,S} +8 C u0 p0 c0 {6,B} {10,B} {18,S} +9 *4 C u0 p0 c0 {1,D} {3,S} {10,S} +10 C u0 p0 c0 {7,B} {8,B} {9,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} 14 H u0 p0 c0 {7,S} 15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {3,S} -C10H9-14 +C10H9-4 multiplicity 2 -1 *3 C u1 p0 c0 {7,D} {11,S} -2 C u0 p0 c0 {3,B} {5,B} {13,S} +1 *3 C u1 p0 c0 {10,S} {11,S} {12,S} +2 C u0 p0 c0 {3,B} {5,B} {16,S} 3 C u0 p0 c0 {2,B} {4,B} {14,S} -4 C u0 p0 c0 {3,B} {6,B} {15,S} -5 C u0 p0 c0 {2,B} {8,B} {12,S} -6 C u0 p0 c0 {4,B} {8,B} {16,S} -7 *2 C u0 p0 c0 {1,D} {9,S} {10,S} -8 C u0 p0 c0 {5,B} {6,B} {10,S} -9 *1 C u0 p0 c0 {7,S} {10,S} {17,S} {18,S} -10 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {19,S} +4 C u0 p0 c0 {3,B} {8,B} {13,S} +5 C u0 p0 c0 {2,B} {9,B} {15,S} +6 *4 C u0 p0 c0 {7,D} {8,S} {17,S} +7 *1 C u0 p0 c0 {6,D} {10,S} {18,S} +8 *6 C u0 p0 c0 {4,B} {6,S} {9,B} +9 *5 C u0 p0 c0 {5,B} {8,B} {10,S} +10 *2 C u0 p0 c0 {1,S} {7,S} {9,S} {19,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {10,S} - -C10H9-15 -multiplicity 2 -1 *3 C u0 p0 c0 {2,T} {11,S} -2 *2 C u0 p0 c0 {1,T} {10,S} -3 C u0 p0 c0 {4,B} {6,B} {13,S} -4 C u0 p0 c0 {3,B} {5,B} {14,S} -5 C u0 p0 c0 {4,B} {7,B} {15,S} -6 C u0 p0 c0 {3,B} {9,B} {12,S} -7 C u0 p0 c0 {5,B} {9,B} {16,S} -8 *1 C u1 p0 c0 {9,S} {10,S} {17,S} -9 C u0 p0 c0 {6,B} {7,B} {8,S} -10 *4 C u0 p0 c0 {2,S} {8,S} {18,S} {19,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} 19 H u0 p0 c0 {10,S} -C10H9-16 +C10H9-7 multiplicity 2 -1 *3 C u1 p0 c0 {7,D} {11,S} -2 C u0 p0 c0 {3,B} {5,B} {13,S} -3 C u0 p0 c0 {2,B} {4,B} {14,S} -4 C u0 p0 c0 {3,B} {6,B} {15,S} -5 C u0 p0 c0 {2,B} {8,B} {12,S} -6 C u0 p0 c0 {4,B} {8,B} {16,S} -7 *2 C u0 p0 c0 {1,D} {9,S} {10,S} -8 C u0 p0 c0 {5,B} {6,B} {10,S} -9 *4 C u0 p0 c0 {7,S} {10,S} {17,S} {18,S} -10 *1 C u0 p0 c0 {7,S} {8,S} {9,S} {19,S} +1 *1 C u1 p0 c0 {9,D} {11,S} +2 C u0 p0 c0 {3,D} {12,S} {13,S} +3 C u0 p0 c0 {2,D} {9,S} {19,S} +4 C u0 p0 c0 {5,B} {7,B} {15,S} +5 C u0 p0 c0 {4,B} {6,B} {16,S} +6 C u0 p0 c0 {5,B} {8,B} {17,S} +7 *3 C u0 p0 c0 {4,B} {10,B} {14,S} +8 C u0 p0 c0 {6,B} {10,B} {18,S} +9 *4 C u0 p0 c0 {1,D} {3,S} {10,S} +10 *2 C u0 p0 c0 {7,B} {8,B} {9,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {7,S} 15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {10,S} - -C6H9 -multiplicity 2 -1 *1 C u1 p0 c0 {3,S} {9,S} {10,S} -2 *3 C u0 p0 c0 {4,D} {7,S} {8,S} -3 *4 C u0 p0 c0 {1,S} {5,D} {11,S} -4 *2 C u0 p0 c0 {2,D} {6,S} {12,S} -5 *6 C u0 p0 c0 {3,D} {6,S} {13,S} -6 *5 C u0 p0 c0 {4,S} {5,S} {14,S} {15,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {3,S} -C6H9-2 +C10H9-6 multiplicity 2 -1 *3 C u1 p0 c0 {6,S} {7,S} {8,S} -2 *6 C u0 p0 c0 {3,D} {4,S} {9,S} -3 *4 C u0 p0 c0 {2,D} {5,S} {10,S} -4 *5 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} -5 *1 C u0 p0 c0 {3,S} {6,S} {13,S} {14,S} -6 *2 C u0 p0 c0 {1,S} {4,S} {5,S} {15,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} +1 *3 C u1 p0 c0 {10,S} {11,S} {12,S} +2 C u0 p0 c0 {3,B} {5,B} {14,S} +3 C u0 p0 c0 {2,B} {4,B} {15,S} +4 C u0 p0 c0 {3,B} {6,B} {16,S} +5 C u0 p0 c0 {2,B} {8,B} {13,S} +6 C u0 p0 c0 {4,B} {8,B} {17,S} +7 *1 C u0 p0 c0 {9,D} {10,S} {18,S} +8 C u0 p0 c0 {5,B} {6,B} {9,S} +9 *4 C u0 p0 c0 {7,D} {8,S} {10,S} +10 *2 C u0 p0 c0 {1,S} {7,S} {9,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {10,S} -C9H11 +C10H11 multiplicity 2 -1 C u0 p0 c0 {2,B} {4,B} {11,S} -2 C u0 p0 c0 {1,B} {3,B} {12,S} -3 C u0 p0 c0 {2,B} {5,B} {13,S} -4 *3 C u0 p0 c0 {1,B} {7,B} {10,S} -5 C u0 p0 c0 {3,B} {7,B} {14,S} -6 *1 C u1 p0 c0 {8,S} {9,S} {15,S} -7 *2 C u0 p0 c0 {4,B} {5,B} {9,S} -8 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} -9 *4 C u0 p0 c0 {6,S} {7,S} {19,S} {20,S} -10 H u0 p0 c0 {4,S} +1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {5,D} +3 C u0 p0 c0 {1,S} {6,D} {13,S} +4 *2 C u0 p0 c0 {2,S} {7,D} {14,S} +5 *7 C u0 p0 c0 {2,D} {8,S} {16,S} +6 C u0 p0 c0 {3,D} {7,S} {17,S} +7 *3 C u0 p0 c0 {4,D} {6,S} {15,S} +8 *6 C u0 p0 c0 {5,S} {9,D} {18,S} +9 *4 C u0 p0 c0 {8,D} {10,S} {19,S} +10 *1 C u1 p0 c0 {9,S} {20,S} {21,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} 13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {9,S} - -C9H11-2 -multiplicity 2 -1 C u0 p0 c0 {2,D} {3,S} {11,S} -2 C u0 p0 c0 {1,D} {4,S} {10,S} -3 C u0 p0 c0 {1,S} {5,D} {12,S} -4 *3 C u1 p0 c0 {2,S} {9,S} {13,S} -5 C u0 p0 c0 {3,D} {9,S} {14,S} -6 C u0 p0 c0 {8,S} {15,S} {16,S} {17,S} -7 *4 C u0 p0 c0 {8,S} {9,S} {18,S} {19,S} -8 *1 C u0 p0 c0 {6,S} {7,S} {9,S} {20,S} -9 *2 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} -C9H11-3 +C10H9-3 multiplicity 2 -1 *1 C u1 p0 c0 {9,S} {10,S} {11,S} -2 C u0 p0 c0 {3,B} {5,B} {13,S} -3 C u0 p0 c0 {2,B} {4,B} {14,S} -4 C u0 p0 c0 {3,B} {6,B} {15,S} -5 *3 C u0 p0 c0 {2,B} {7,B} {12,S} -6 C u0 p0 c0 {4,B} {7,B} {16,S} -7 *2 C u0 p0 c0 {5,B} {6,B} {9,S} -8 C u0 p0 c0 {9,S} {17,S} {18,S} {19,S} -9 *4 C u0 p0 c0 {1,S} {7,S} {8,S} {20,S} -10 H u0 p0 c0 {1,S} +1 *1 C u1 p0 c0 {3,D} {11,S} +2 *3 C u0 p0 c0 {6,D} {12,S} {13,S} +3 *4 C u0 p0 c0 {1,D} {9,S} {14,S} +4 C u0 p0 c0 {5,B} {7,B} {18,S} +5 C u0 p0 c0 {4,B} {8,B} {16,S} +6 *2 C u0 p0 c0 {2,D} {10,S} {19,S} +7 C u0 p0 c0 {4,B} {10,B} {17,S} +8 C u0 p0 c0 {5,B} {9,B} {15,S} +9 *6 C u0 p0 c0 {3,S} {8,B} {10,B} +10 *5 C u0 p0 c0 {6,S} {7,B} {9,B} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {2,S} 14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} -C9H11-4 +C10H9-2 multiplicity 2 -1 C u0 p0 c0 {2,D} {3,S} {11,S} -2 C u0 p0 c0 {1,D} {4,S} {10,S} -3 C u0 p0 c0 {1,S} {5,D} {12,S} -4 *3 C u1 p0 c0 {2,S} {9,S} {13,S} -5 C u0 p0 c0 {3,D} {9,S} {14,S} -6 C u0 p0 c0 {8,S} {15,S} {16,S} {17,S} -7 *1 C u0 p0 c0 {8,S} {9,S} {18,S} {19,S} -8 *4 C u0 p0 c0 {6,S} {7,S} {9,S} {20,S} -9 *2 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {1,S} +1 *2 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *5 C u0 p0 c0 {1,S} {8,D} {11,S} +3 *3 C u0 p0 c0 {1,D} {5,S} {12,S} +4 C u0 p0 c0 {1,S} {6,D} {13,S} +5 C u0 p0 c0 {3,S} {7,D} {15,S} +6 C u0 p0 c0 {4,D} {7,S} {16,S} +7 C u0 p0 c0 {5,D} {6,S} {17,S} +8 *6 C u0 p0 c0 {2,D} {9,S} {14,S} +9 *4 C u0 p0 c0 {8,S} {10,D} {18,S} +10 *1 C u1 p0 c0 {9,D} {19,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} -C10H7-3 +C7H9 multiplicity 2 -1 *3 C u0 p0 c0 {3,T} {11,S} -2 *1 C u1 p0 c0 {4,D} {12,S} -3 *2 C u0 p0 c0 {1,T} {9,S} -4 *4 C u0 p0 c0 {2,D} {10,S} {13,S} -5 C u0 p0 c0 {6,B} {7,B} {15,S} -6 C u0 p0 c0 {5,B} {8,B} {16,S} -7 C u0 p0 c0 {5,B} {9,B} {14,S} -8 C u0 p0 c0 {6,B} {10,B} {17,S} -9 *5 C u0 p0 c0 {3,S} {7,B} {10,B} -10 *6 C u0 p0 c0 {4,S} {8,B} {9,B} -11 H u0 p0 c0 {1,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *2 C u0 p0 c0 {1,S} {5,S} {7,D} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {3,S} {4,D} {12,S} +6 *1 C u1 p0 c0 {1,S} {13,S} {14,S} +7 *3 C u0 p0 c0 {3,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C10H9-9 +multiplicity 2 +1 *1 C u1 p0 c0 {3,S} {4,D} +2 C u0 p0 c0 {3,D} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {2,D} {14,S} +4 *4 C u0 p0 c0 {1,D} {10,S} {13,S} +5 C u0 p0 c0 {6,B} {8,B} {16,S} +6 C u0 p0 c0 {5,B} {7,B} {17,S} +7 C u0 p0 c0 {6,B} {9,B} {18,S} +8 *3 C u0 p0 c0 {5,B} {10,B} {15,S} +9 C u0 p0 c0 {7,B} {10,B} {19,S} +10 *2 C u0 p0 c0 {4,S} {8,B} {9,B} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {9,S} -C10H7-4 +C10H7-2 multiplicity 2 1 *3 C u1 p0 c0 {8,D} {11,S} -2 C u0 p0 c0 {3,B} {6,B} {13,S} -3 C u0 p0 c0 {2,B} {5,B} {14,S} -4 *1 C u0 p0 c0 {7,D} {8,S} {17,S} -5 C u0 p0 c0 {3,B} {9,B} {15,S} -6 C u0 p0 c0 {2,B} {10,B} {12,S} -7 *4 C u0 p0 c0 {4,D} {9,S} {16,S} +2 C u0 p0 c0 {3,B} {5,B} {13,S} +3 C u0 p0 c0 {2,B} {7,B} {12,S} +4 *5 C u0 p0 c0 {6,D} {8,S} {17,S} +5 C u0 p0 c0 {2,B} {9,B} {14,S} +6 *6 C u0 p0 c0 {4,D} {9,S} {15,S} +7 C u0 p0 c0 {3,B} {10,B} {16,S} 8 *2 C u0 p0 c0 {1,D} {4,S} {10,S} -9 *6 C u0 p0 c0 {5,B} {7,S} {10,B} -10 *5 C u0 p0 c0 {6,B} {8,S} {9,B} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {4,S} - -C10H11-7 -multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {11,S} {12,S} -2 *4 C u0 p0 c0 {1,S} {4,D} {18,S} -3 *7 C u0 p0 c0 {4,S} {7,D} {16,S} -4 *6 C u0 p0 c0 {2,D} {3,S} {17,S} -5 C u0 p0 c0 {6,S} {8,D} {15,S} -6 *3 C u0 p0 c0 {5,S} {9,D} {13,S} -7 *5 C u0 p0 c0 {3,D} {9,S} {14,S} -8 C u0 p0 c0 {5,D} {10,S} {19,S} -9 *2 C u0 p0 c0 {6,D} {7,S} {10,S} -10 C u0 p0 c0 {8,S} {9,S} {20,S} {21,S} +9 *4 C u0 p0 c0 {5,B} {6,S} {10,B} +10 *1 C u0 p0 c0 {7,B} {8,S} {9,B} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {2,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {10,S} - -C10H11-8 -multiplicity 2 -1 *7 C u0 p0 c0 {2,S} {7,D} {12,S} -2 *6 C u0 p0 c0 {1,S} {5,D} {13,S} -3 C u0 p0 c0 {4,D} {6,S} {11,S} -4 C u0 p0 c0 {3,D} {8,S} {14,S} -5 *4 C u0 p0 c0 {2,D} {9,S} {17,S} -6 *3 C u1 p0 c0 {3,S} {10,S} {15,S} -7 *5 C u0 p0 c0 {1,D} {10,S} {16,S} -8 C u0 p0 c0 {4,S} {10,S} {18,S} {19,S} -9 *1 C u0 p0 c0 {5,S} {10,S} {20,S} {21,S} -10 *2 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {4,S} C7H9-5 multiplicity 2 @@ -1097,22 +1072,47 @@ multiplicity 2 15 H u0 p0 c0 {3,S} 16 H u0 p0 c0 {4,S} -C7H9-6 +C10H9-15 multiplicity 2 -1 *3 C u1 p0 c0 {7,S} {8,S} {9,S} -2 *7 C u0 p0 c0 {3,S} {5,D} {10,S} -3 *6 C u0 p0 c0 {2,S} {4,D} {11,S} -4 *4 C u0 p0 c0 {3,D} {6,S} {13,S} -5 *5 C u0 p0 c0 {2,D} {7,S} {12,S} -6 *1 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} -7 *2 C u0 p0 c0 {1,S} {5,S} {6,S} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} +1 *3 C u0 p0 c0 {2,T} {11,S} +2 *2 C u0 p0 c0 {1,T} {10,S} +3 C u0 p0 c0 {4,B} {6,B} {13,S} +4 C u0 p0 c0 {3,B} {5,B} {14,S} +5 C u0 p0 c0 {4,B} {7,B} {15,S} +6 C u0 p0 c0 {3,B} {9,B} {12,S} +7 C u0 p0 c0 {5,B} {9,B} {16,S} +8 *1 C u1 p0 c0 {9,S} {10,S} {17,S} +9 C u0 p0 c0 {6,B} {7,B} {8,S} +10 *4 C u0 p0 c0 {2,S} {8,S} {18,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} + +C10H9-14 +multiplicity 2 +1 *3 C u1 p0 c0 {7,D} {11,S} +2 C u0 p0 c0 {3,B} {5,B} {13,S} +3 C u0 p0 c0 {2,B} {4,B} {14,S} +4 C u0 p0 c0 {3,B} {6,B} {15,S} +5 C u0 p0 c0 {2,B} {8,B} {12,S} +6 C u0 p0 c0 {4,B} {8,B} {16,S} +7 *2 C u0 p0 c0 {1,D} {9,S} {10,S} +8 C u0 p0 c0 {5,B} {6,B} {10,S} +9 *1 C u0 p0 c0 {7,S} {10,S} {17,S} {18,S} +10 *4 C u0 p0 c0 {7,S} {8,S} {9,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} diff --git a/input/kinetics/families/Intra_R_Add_Exocyclic/training/reactions.py b/input/kinetics/families/Intra_R_Add_Exocyclic/training/reactions.py index 0400f6cc7d..7a0019be21 100644 --- a/input/kinetics/families/Intra_R_Add_Exocyclic/training/reactions.py +++ b/input/kinetics/families/Intra_R_Add_Exocyclic/training/reactions.py @@ -7,14 +7,12 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ - - entry( - index = 1, + index = 0, label = "C7H9 <=> C7H9-2", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(6.32e+10, 's^-1'), n=0.35, Ea=(10.3, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -23,11 +21,11 @@ ) entry( - index = 2, + index = 1, label = "C7H9-3 <=> C7H9-4", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(2.95e+12, 's^-1'), n=0.12, Ea=(3, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -35,14 +33,12 @@ """, ) - - entry( - index = 3, + index = 2, label = "C10H11 <=> C10H11-2", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(6.69e+11, 's^-1'), n=0.22, Ea=(40, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C10H11""", longDesc = u""" @@ -51,11 +47,11 @@ ) entry( - index = 4, + index = 3, label = "C10H11-3 <=> C10H11-4", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(1.19e+11, 's^-1'), n=0.08, Ea=(16.7, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C10H11""", longDesc = u""" @@ -64,11 +60,11 @@ ) entry( - index = 5, + index = 4, label = "C10H11-5 <=> C10H11-6", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(2.02e+11, 's^-1'), n=0.79, Ea=(35.3, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C10H11""", longDesc = u""" @@ -76,14 +72,12 @@ """, ) - - entry( - index = 6, + index = 5, label = "C10H9 <=> C10H9-2", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(1.3e+12, 's^-1'), n=0.45, Ea=(25.6, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: naphthalene_H""", longDesc = u""" @@ -92,21 +86,20 @@ ) entry( - index = 7, + index = 6, label = "C10H9-3 <=> C10H9-4", degeneracy = 1.0, kinetics = Arrhenius(A=(6.311e+09, 's^-1'), n=0.537, Ea=(2.307, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. M. Mebel', 'Y. Georgievskii', 'A. W. Jasper', 'S. J. Klippenstein'], - title = u'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', - journal = 'Faraday Discussions', - volume = '195(0)', - pages = '637-670', - year = '2016', + authors = ["'A. M. Mebel'", "'Y. Georgievskii'", "'A. W. Jasper'", "'S. J. Klippenstein'"], + title = 'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', + journal = "'Faraday Discussions'", + volume = "'195(0)'", + pages = """'637-670'""", + year = "'2016'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory @@ -116,12 +109,11 @@ ) entry( - index = 8, + index = 7, label = "C10H7 <=> C10H7-2", degeneracy = 1.0, kinetics = Arrhenius(A=(2.992e+11, 's^-1'), n=0.67, Ea=(58.336, 'kcal/mol'), T0=(1, 'K')), - rank = 3, - shortDesc = u"""""", + rank = 5, longDesc = u""" Effective rate for an adduct of phenyl radical + diacetylene to form either benzofulvenyl or 2-naphthyl radical. @@ -132,21 +124,20 @@ ) entry( - index = 9, + index = 8, label = "C9H9 <=> C9H9-2", degeneracy = 1.0, kinetics = Arrhenius(A=(3.66e+11, 's^-1'), n=0.412, Ea=(27.805, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. M. Mebel', 'Y. Georgievskii', 'A. W. Jasper', 'S. J. Klippenstein'], - title = u'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', - journal = 'Faraday Discussions', - volume = '195(0)', - pages = '637-670', - year = '2016', + authors = ["'A. M. Mebel'", "'Y. Georgievskii'", "'A. W. Jasper'", "'S. J. Klippenstein'"], + title = 'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', + journal = "'Faraday Discussions'", + volume = "'195(0)'", + pages = """'637-670'""", + year = "'2016'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory @@ -155,21 +146,20 @@ ) entry( - index = 10, + index = 9, label = "C9H9-3 <=> C9H9-4", degeneracy = 1.0, kinetics = Arrhenius(A=(3.454e+11, 's^-1'), n=0.447, Ea=(24.536, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. M. Mebel', 'Y. Georgievskii', 'A. W. Jasper', 'S. J. Klippenstein'], - title = u'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', - journal = 'Faraday Discussions', - volume = '195(0)', - pages = '637-670', - year = '2016', + authors = ["'A. M. Mebel'", "'Y. Georgievskii'", "'A. W. Jasper'", "'S. J. Klippenstein'"], + title = 'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', + journal = "'Faraday Discussions'", + volume = "'195(0)'", + pages = """'637-670'""", + year = "'2016'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory @@ -178,21 +168,20 @@ ) entry( - index = 11, + index = 10, label = "C9H9-5 <=> C9H9-6", degeneracy = 2.0, kinetics = Arrhenius(A=(1.185e+11, 's^-1'), n=0.586, Ea=(37.614, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. M. Mebel', 'Y. Georgievskii', 'A. W. Jasper', 'S. J. Klippenstein'], - title = u'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', - journal = 'Faraday Discussions', - volume = '195(0)', - pages = '637-670', - year = '2016', + authors = ["'A. M. Mebel'", "'Y. Georgievskii'", "'A. W. Jasper'", "'S. J. Klippenstein'"], + title = 'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', + journal = "'Faraday Discussions'", + volume = "'195(0)'", + pages = """'637-670'""", + year = "'2016'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory @@ -201,21 +190,20 @@ ) entry( - index = 12, + index = 11, label = "C9H9-7 <=> C9H9-8", degeneracy = 1.0, kinetics = Arrhenius(A=(1.241e+10, 's^-1'), n=0.754, Ea=(22.335, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. M. Mebel', 'Y. Georgievskii', 'A. W. Jasper', 'S. J. Klippenstein'], - title = u'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', - journal = 'Faraday Discussions', - volume = '195(0)', - pages = '637-670', - year = '2016', + authors = ["'A. M. Mebel'", "'Y. Georgievskii'", "'A. W. Jasper'", "'S. J. Klippenstein'"], + title = 'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', + journal = "'Faraday Discussions'", + volume = "'195(0)'", + pages = """'637-670'""", + year = "'2016'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory @@ -224,21 +212,20 @@ ) entry( - index = 13, + index = 12, label = "C9H9-9 <=> C9H9-10", degeneracy = 1.0, kinetics = Arrhenius(A=(5.932e+07, 's^-1'), n=1.035, Ea=(14.54, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. M. Mebel', 'Y. Georgievskii', 'A. W. Jasper', 'S. J. Klippenstein'], - title = u'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', - journal = 'Faraday Discussions', - volume = '195(0)', - pages = '637-670', - year = '2016', + authors = ["'A. M. Mebel'", "'Y. Georgievskii'", "'A. W. Jasper'", "'S. J. Klippenstein'"], + title = 'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', + journal = "'Faraday Discussions'", + volume = "'195(0)'", + pages = """'637-670'""", + year = "'2016'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory @@ -247,21 +234,20 @@ ) entry( - index = 14, + index = 13, label = "C9H9-11 <=> C9H9-12", degeneracy = 1.0, kinetics = Arrhenius(A=(4.713e+10, 's^-1'), n=0.481, Ea=(30.309, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. M. Mebel', 'Y. Georgievskii', 'A. W. Jasper', 'S. J. Klippenstein'], - title = u'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', - journal = 'Faraday Discussions', - volume = '195(0)', - pages = '637-670', - year = '2016', + authors = ["'A. M. Mebel'", "'Y. Georgievskii'", "'A. W. Jasper'", "'S. J. Klippenstein'"], + title = 'Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene', + journal = "'Faraday Discussions'", + volume = "'195(0)'", + pages = """'637-670'""", + year = "'2016'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory @@ -270,21 +256,20 @@ ) entry( - index = 15, + index = 14, label = "C10H9-5 <=> C10H9-6", degeneracy = 1.0, kinetics = Arrhenius(A=(2.54e+10, 's^-1'), n=0.69, Ea=(20.376, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. M. Mebel', 'A. Landera', 'R. I. Kaiser'], - title = u'Formation Mechanisms of Naphthalene and Indene: From the Interstellar Medium to Combustion Flames', - journal = 'Journal of Physical Chemistry A', - volume = '121(5)', - pages = '901-926', - year = '2017', + authors = ["'A. M. Mebel'", "'A. Landera'", "'R. I. Kaiser'"], + title = 'Formation Mechanisms of Naphthalene and Indene: From the Interstellar Medium to Combustion Flames', + journal = "'Journal of Physical Chemistry A'", + volume = "'121(5)'", + pages = """'901-926'""", + year = "'2017'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory @@ -293,21 +278,20 @@ ) entry( - index = 16, + index = 15, label = "C10H9-7 <=> C10H9-8", degeneracy = 1.0, kinetics = Arrhenius(A=(9.423e+09, 's^-1'), n=0.834, Ea=(24.235, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. M. Mebel', 'A. Landera', 'R. I. Kaiser'], - title = u'Formation Mechanisms of Naphthalene and Indene: From the Interstellar Medium to Combustion Flames', - journal = 'Journal of Physical Chemistry A', - volume = '121(5)', - pages = '901-926', - year = '2017', + authors = ["'A. M. Mebel'", "'A. Landera'", "'R. I. Kaiser'"], + title = 'Formation Mechanisms of Naphthalene and Indene: From the Interstellar Medium to Combustion Flames', + journal = "'Journal of Physical Chemistry A'", + volume = "'121(5)'", + pages = """'901-926'""", + year = "'2017'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory @@ -316,21 +300,20 @@ ) entry( - index = 17, + index = 16, label = "C10H9-9 <=> C10H9-10", degeneracy = 1.0, kinetics = Arrhenius(A=(3.233e+11, 's^-1'), n=0.39, Ea=(35.846, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. M. Mebel', 'A. Landera', 'R. I. Kaiser'], - title = u'Formation Mechanisms of Naphthalene and Indene: From the Interstellar Medium to Combustion Flames', - journal = 'Journal of Physical Chemistry A', - volume = '121(5)', - pages = '901-926', - year = '2017', + authors = ["'A. M. Mebel'", "'A. Landera'", "'R. I. Kaiser'"], + title = 'Formation Mechanisms of Naphthalene and Indene: From the Interstellar Medium to Combustion Flames', + journal = "'Journal of Physical Chemistry A'", + volume = "'121(5)'", + pages = """'901-926'""", + year = "'2017'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory @@ -339,21 +322,20 @@ ) entry( - index = 18, + index = 17, label = "C10H9-11 <=> C10H9-12", degeneracy = 1.0, kinetics = Arrhenius(A=(1.126e+14, 's^-1'), n=-0.355, Ea=(28.539, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. M. Mebel', 'A. Landera', 'R. I. Kaiser'], - title = u'Formation Mechanisms of Naphthalene and Indene: From the Interstellar Medium to Combustion Flames', - journal = 'Journal of Physical Chemistry A', - volume = '121(5)', - pages = '901-926', - year = '2017', + authors = ["'A. M. Mebel'", "'A. Landera'", "'R. I. Kaiser'"], + title = 'Formation Mechanisms of Naphthalene and Indene: From the Interstellar Medium to Combustion Flames', + journal = "'Journal of Physical Chemistry A'", + volume = "'121(5)'", + pages = """'901-926'""", + year = "'2017'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory @@ -362,21 +344,20 @@ ) entry( - index = 19, + index = 18, label = "C10H9-13 <=> C10H9-14", degeneracy = 1.0, kinetics = Arrhenius(A=(1.881e+08, 's^-1'), n=1.062, Ea=(16.546, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. M. Mebel', 'A. Landera', 'R. I. Kaiser'], - title = u'Formation Mechanisms of Naphthalene and Indene: From the Interstellar Medium to Combustion Flames', - journal = 'Journal of Physical Chemistry A', - volume = '121(5)', - pages = '901-926', - year = '2017', + authors = ["'A. M. Mebel'", "'A. Landera'", "'R. I. Kaiser'"], + title = 'Formation Mechanisms of Naphthalene and Indene: From the Interstellar Medium to Combustion Flames', + journal = "'Journal of Physical Chemistry A'", + volume = "'121(5)'", + pages = """'901-926'""", + year = "'2017'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory @@ -385,21 +366,20 @@ ) entry( - index = 20, + index = 19, label = "C10H9-15 <=> C10H9-16", degeneracy = 1.0, kinetics = Arrhenius(A=(8.443e+10, 's^-1'), n=0.474, Ea=(23.82, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. M. Mebel', 'A. Landera', 'R. I. Kaiser'], - title = u'Formation Mechanisms of Naphthalene and Indene: From the Interstellar Medium to Combustion Flames', - journal = 'Journal of Physical Chemistry A', - volume = '121(5)', - pages = '901-926', - year = '2017', + authors = ["'A. M. Mebel'", "'A. Landera'", "'R. I. Kaiser'"], + title = 'Formation Mechanisms of Naphthalene and Indene: From the Interstellar Medium to Combustion Flames', + journal = "'Journal of Physical Chemistry A'", + volume = "'121(5)'", + pages = """'901-926'""", + year = "'2017'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory @@ -408,21 +388,20 @@ ) entry( - index = 21, + index = 20, label = "C6H9 <=> C6H9-2", degeneracy = 1.0, kinetics = Arrhenius(A=(5.249e+08, 's^-1'), n=0.846, Ea=(19.298, 'kcal/mol'), T0=(1, 'K')), - rank = 2, reference = Article( - authors = ['Z. J. Buras', 'E. E. Dames', 'S. S. Merchant', 'G. Liu', 'R. M. I. Elsamra', 'W. H. Green'], - title = u'Kinetics and Products of Vinyl + 1,3-Butadiene, a Potential Route to Benzene', - journal = 'Journal of Physical Chemistry A', - volume = '119(28)', - pages = '7325-7338', - year = '2015', + authors = ["'Z. J. Buras'", "'E. E. Dames'", "'S. S. Merchant'", "'G. Liu'", "'R. M. I. Elsamra'", "'W. H. Green'"], + title = 'Kinetics and Products of Vinyl + 1,3-Butadiene, a Potential Route to Benzene', + journal = "'Journal of Physical Chemistry A'", + volume = "'119(28)'", + pages = """'7325-7338'""", + year = "'2015'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 4, longDesc = u""" Calculations done at CCSD(T)-F12a/cc-pVTZ-F12//M08SO/MG3S level of theory @@ -431,21 +410,20 @@ ) entry( - index = 22, + index = 21, label = "C9H11 <=> C9H11-2", degeneracy = 1.0, kinetics = Arrhenius(A=(2.597e+08, 's^-1'), n=0.953, Ea=(15.885, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['Z. J. Buras', 'T.-C. Chu', 'A. Jamal', 'N. W. Yee', 'J. E. Middaugh', 'W. H. Green'], - title = u'Phenyl radical + propene: a prototypical reaction surface for aromatic-catalyzed 1,2-hydrogen-migration and subsequent resonance-stabilized radical formation', - journal = 'Physical Chemistry Chemical Physics', - volume = '20', - pages = '13191-13214 ', - year = '2018', + authors = ["'Z. J. Buras'", "'T.-C. Chu'", "'A. Jamal'", "'N. W. Yee'", "'J. E. Middaugh'", "'W. H. Green'"], + title = 'Phenyl radical + propene: a prototypical reaction surface for aromatic-catalyzed 1,2-hydrogen-migration and subsequent resonance-stabilized radical formation', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'20'", + pages = """'13191-13214 '""", + year = "'2018'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory @@ -454,21 +432,20 @@ ) entry( - index = 23, + index = 22, label = "C9H11-3 <=> C9H11-4", degeneracy = 1.0, kinetics = Arrhenius(A=(5.732e+09, 's^-1'), n=0.671, Ea=(15.317, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['Z. J. Buras', 'T.-C. Chu', 'A. Jamal', 'N. W. Yee', 'J. E. Middaugh', 'W. H. Green'], - title = u'Phenyl radical + propene: a prototypical reaction surface for aromatic-catalyzed 1,2-hydrogen-migration and subsequent resonance-stabilized radical formation', - journal = 'Physical Chemistry Chemical Physics', - volume = '20', - pages = '13191-13214 ', - year = '2018', + authors = ["'Z. J. Buras'", "'T.-C. Chu'", "'A. Jamal'", "'N. W. Yee'", "'J. E. Middaugh'", "'W. H. Green'"], + title = 'Phenyl radical + propene: a prototypical reaction surface for aromatic-catalyzed 1,2-hydrogen-migration and subsequent resonance-stabilized radical formation', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'20'", + pages = """'13191-13214 '""", + year = "'2018'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory @@ -477,21 +454,20 @@ ) entry( - index = 24, + index = 23, label = "C10H7-3 <=> C10H7-4", degeneracy = 1.0, kinetics = Arrhenius(A=(1.42e+11, 's^-1'), n=0.258, Ea=(3.797, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. M. Mebel', 'Y. Georgievskii', 'A. W. Jasper', 'S. J. Klippenstein'], - title = u'Temperature- and pressure-dependent rate coefficients for the HACA pathways from benzene to naphthalene', - journal = 'Proceedings of the Combustion Institute', - volume = '36(1)', - pages = '919-926', - year = '2017', + authors = ["'A. M. Mebel'", "'Y. Georgievskii'", "'A. W. Jasper'", "'S. J. Klippenstein'"], + title = 'Temperature- and pressure-dependent rate coefficients for the HACA pathways from benzene to naphthalene', + journal = "'Proceedings of the Combustion Institute'", + volume = "'36(1)'", + pages = """'919-926'""", + year = "'2017'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory @@ -501,21 +477,20 @@ ) entry( - index = 25, + index = 24, label = "C10H9 <=> C10H9-2", degeneracy = 1.0, kinetics = Arrhenius(A=(1.3e+12, 's^-1'), n=0.45, Ea=(25.6, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], - title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = 'Energy & Fuels', - volume = '32(3)', - pages = '3920-3934', - year = '2018', + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at CBS-QB3 level of theory @@ -525,21 +500,20 @@ ) entry( - index = 26, + index = 25, label = "C10H11-7 <=> C10H11-8", degeneracy = 1.0, kinetics = Arrhenius(A=(4.36e+10, 's^-1'), n=0.44, Ea=(32.2, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], - title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = 'Energy & Fuels', - volume = '32(3)', - pages = '3920-3934', - year = '2018', + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at CBS-QB3 level of theory @@ -549,21 +523,20 @@ ) entry( - index = 27, + index = 26, label = "C10H11-5 <=> C10H11-6", degeneracy = 1.0, kinetics = Arrhenius(A=(2.02e+11, 's^-1'), n=0.79, Ea=(35.3, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], - title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = 'Energy & Fuels', - volume = '32(3)', - pages = '3920-3934', - year = '2018', + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at CBS-QB3 level of theory @@ -573,21 +546,20 @@ ) entry( - index = 28, + index = 27, label = "C7H9-5 <=> C7H9-6", degeneracy = 2.0, kinetics = Arrhenius(A=(3.95e+10, 's^-1'), n=0.53, Ea=(31.5, 'kcal/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], - title = u'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = 'Energy & Fuels', - volume = '32(3)', - pages = '3920-3934', - year = '2018', + authors = ["'A. J. Vervust'", "'M. R. Djokic'", "'S. S. Merchant'", "'H.-H. Carstensen'", "'A. E. Long'", "'G. B. Marin'", "'W. H. Green'", "'K. M. Van Geem'"], + title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', + journal = "'Energy & Fuels'", + volume = "'32(3)'", + pages = """'3920-3934'""", + year = "'2018'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" Calculations done at CBS-QB3 level of theory From d6d480355f3b6fadffec9402da95f29c16615724 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Thu, 14 Jun 2018 15:08:11 -0400 Subject: [PATCH 155/203] rank update Intra_R_Add_ExoTetCyclic --- .../Intra_R_Add_ExoTetCyclic/groups.py | 1183 +++++++++-------- 1 file changed, 592 insertions(+), 591 deletions(-) diff --git a/input/kinetics/families/Intra_R_Add_ExoTetCyclic/groups.py b/input/kinetics/families/Intra_R_Add_ExoTetCyclic/groups.py index b9aa239d51..ff73f0bcdd 100644 --- a/input/kinetics/families/Intra_R_Add_ExoTetCyclic/groups.py +++ b/input/kinetics/families/Intra_R_Add_ExoTetCyclic/groups.py @@ -11,6 +11,7 @@ reverse = "Ring_Open_Rad_Addition" +reversible = True recipe(actions=[ ['BREAK_BOND', '*2', 1, '*3'], ['FORM_BOND', '*1', 1, '*2'], @@ -21,25 +22,25 @@ boundaryAtoms = ["*1", "*2"] entry( - index = 1, + index = 0, label = "R1_rad_R2_R3", group = "OR{R4, R5, R6, R7}", kinetics = None, ) entry( - index = 2, + index = 1, label = "multiplebond_intra", group = """ -1 *2 [C,O,S2s] u0 px c0 {2,S} -2 *3 [C,O,S2s] u0 px c0 {1,S} +1 *2 [C,O,S2s] u0 c0 {2,S} +2 *3 [C,O,S2s] u0 c0 {1,S} """, kinetics = None, ) entry( - index = 3, + index = 2, label = "radadd_intra", group = """ @@ -49,244 +50,244 @@ ) entry( - index = 4, + index = 3, label = "R4", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,S} -3 *2 [C,O,S2s] u0 px c0 {2,S} {4,S} -4 *3 [C,O,S2s] u0 px c0 {3,S} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H u0 {1,[S,D,T,B]} {3,S} +3 *2 [C,O,S2s] u0 c0 {2,S} {4,S} +4 *3 [C,O,S2s] u0 c0 {3,S} """, kinetics = None, ) entry( - index = 5, + index = 4, label = "R4_S", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *2 [C,O,S2s] u0 px c0 {2,S} {4,S} -4 *3 [C,O,S2s] u0 px c0 {3,S} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *2 [C,O,S2s] u0 c0 {2,S} {4,S} +4 *3 [C,O,S2s] u0 c0 {3,S} """, kinetics = None, ) entry( - index = 9, + index = 5, label = "R4_D", group = """ -1 *1 R!H u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *2 [C,O,S2s] u0 px c0 {2,S} {4,S} -4 *3 [C,O,S2s] u0 px c0 {3,S} +1 *1 R!H u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *2 [C,O,S2s] u0 c0 {2,S} {4,S} +4 *3 [C,O,S2s] u0 c0 {3,S} """, kinetics = None, ) entry( - index = 13, + index = 6, label = "R4_T", group = """ -1 *1 R!H u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *2 [C,O,S2s] u0 px c0 {2,S} {4,S} -4 *3 [C,O,S2s] u0 px c0 {3,S} +1 *1 R!H u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *2 [C,O,S2s] u0 c0 {2,S} {4,S} +4 *3 [C,O,S2s] u0 c0 {3,S} """, kinetics = None, ) entry( - index = 17, + index = 7, label = "R4_B", group = """ -1 *1 R!H u1 {2,B} -2 *4 Cb u0 {1,B} {3,S} -3 *2 [C,O,S2s] u0 px c0 {2,S} {4,S} -4 *3 [C,O,S2s] u0 px c0 {3,S} +1 *1 R!H u1 {2,B} +2 *4 Cb u0 {1,B} {3,S} +3 *2 [C,O,S2s] u0 c0 {2,S} {4,S} +4 *3 [C,O,S2s] u0 c0 {3,S} """, kinetics = None, ) entry( - index = 21, + index = 8, label = "R5", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *5 R!H ux {2,[S,D,T,B]} {4,S} -4 *2 [C,O,S2s] u0 px c0 {3,S} {5,S} -5 *3 [C,O,S2s] u0 px c0 {4,S} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *5 R!H ux {2,[S,D,T,B]} {4,S} +4 *2 [C,O,S2s] u0 c0 {3,S} {5,S} +5 *3 [C,O,S2s] u0 c0 {4,S} """, kinetics = None, ) entry( - index = 22, + index = 9, label = "R5_SS", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 [C,O,S2s] u0 px c0 {3,S} {5,S} -5 *3 [C,O,S2s] u0 px c0 {4,S} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 [C,O,S2s] u0 c0 {3,S} {5,S} +5 *3 [C,O,S2s] u0 c0 {4,S} """, kinetics = None, ) entry( - index = 26, + index = 10, label = "R5_SD", group = """ -1 *1 R!H u1 {2,S} -2 *4 Cd u0 {1,S} {3,D} -3 *5 Cd u0 {2,D} {4,S} -4 *2 [C,O,S2s] u0 px c0 {3,S} {5,S} -5 *3 [C,O,S2s] u0 px c0 {4,S} +1 *1 R!H u1 {2,S} +2 *4 Cd u0 {1,S} {3,D} +3 *5 Cd u0 {2,D} {4,S} +4 *2 [C,O,S2s] u0 c0 {3,S} {5,S} +5 *3 [C,O,S2s] u0 c0 {4,S} """, kinetics = None, ) entry( - index = 30, + index = 11, label = "R5_DS", group = """ -1 *1 R!H u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 [C,O,S2s] u0 px c0 {3,S} {5,S} -5 *3 [C,O,S2s] u0 px c0 {4,S} +1 *1 R!H u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 [C,O,S2s] u0 c0 {3,S} {5,S} +5 *3 [C,O,S2s] u0 c0 {4,S} """, kinetics = None, ) entry( - index = 34, + index = 12, label = "R5_ST", group = """ -1 *1 R!H u1 {2,S} -2 *4 Ct u0 {1,S} {3,T} -3 *5 Ct u0 {2,T} {4,S} -4 *2 [C,O,S2s] u0 px c0 {3,S} {5,S} -5 *3 [C,O,S2s] u0 px c0 {4,S} +1 *1 R!H u1 {2,S} +2 *4 Ct u0 {1,S} {3,T} +3 *5 Ct u0 {2,T} {4,S} +4 *2 [C,O,S2s] u0 c0 {3,S} {5,S} +5 *3 [C,O,S2s] u0 c0 {4,S} """, kinetics = None, ) entry( - index = 38, + index = 13, label = "R5_TS", group = """ -1 *1 R!H u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 [C,O,S2s] u0 px c0 {3,S} {5,S} -5 *3 [C,O,S2s] u0 px c0 {4,S} +1 *1 R!H u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 [C,O,S2s] u0 c0 {3,S} {5,S} +5 *3 [C,O,S2s] u0 c0 {4,S} """, kinetics = None, ) entry( - index = 42, + index = 14, label = "R5_SB", group = """ -1 *1 R!H u1 {2,S} -2 *4 Cb u0 {1,S} {3,B} -3 *5 Cb u0 {2,B} {4,S} -4 *2 [C,O,S2s] u0 px c0 {3,S} {5,S} -5 *3 [C,O,S2s] u0 px c0 {4,S} +1 *1 R!H u1 {2,S} +2 *4 Cb u0 {1,S} {3,B} +3 *5 Cb u0 {2,B} {4,S} +4 *2 [C,O,S2s] u0 c0 {3,S} {5,S} +5 *3 [C,O,S2s] u0 c0 {4,S} """, kinetics = None, ) entry( - index = 46, + index = 15, label = "R5_BS", group = """ -1 *1 R!H u1 {2,B} -2 *4 Cb u0 {1,B} {3,S} -3 *5 R!H u0 {2,S} {4,S} -4 *2 [C,O,S2s] u0 px c0 {3,S} {5,S} -5 *3 [C,O,S2s] u0 px c0 {4,S} +1 *1 R!H u1 {2,B} +2 *4 Cb u0 {1,B} {3,S} +3 *5 R!H u0 {2,S} {4,S} +4 *2 [C,O,S2s] u0 c0 {3,S} {5,S} +5 *3 [C,O,S2s] u0 c0 {4,S} """, kinetics = None, ) entry( - index = 50, + index = 16, label = "R6", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *5 R!H ux {3,[S,D,T,B]} {5,S} -5 *2 [C,O,S2s] u0 px c0 {4,S} {6,S} -6 *3 [C,O,S2s] u0 px c0 {5,S} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *5 R!H ux {3,[S,D,T,B]} {5,S} +5 *2 [C,O,S2s] u0 c0 {4,S} {6,S} +6 *3 [C,O,S2s] u0 c0 {5,S} """, kinetics = None, ) entry( - index = 51, + index = 17, label = "R6_RSR", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,S} -3 *6 R!H u0 {2,S} {4,[S,D,T,B]} -4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [C,O,S2s] u0 px c0 {4,S} {6,S} -6 *3 [C,O,S2s] u0 px c0 {5,S} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H u0 {1,[S,D,T,B]} {3,S} +3 *6 R!H u0 {2,S} {4,[S,D,T,B]} +4 *5 R!H u0 {3,[S,D,T,B]} {5,S} +5 *2 [C,O,S2s] u0 c0 {4,S} {6,S} +6 *3 [C,O,S2s] u0 c0 {5,S} """, kinetics = None, ) entry( - index = 52, + index = 18, label = "R6_SSR", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,[S,D,T,B]} -4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [C,O,S2s] u0 px c0 {4,S} {6,S} -6 *3 [C,O,S2s] u0 px c0 {5,S} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 R!H u0 {2,S} {4,[S,D,T,B]} +4 *5 R!H u0 {3,[S,D,T,B]} {5,S} +5 *2 [C,O,S2s] u0 c0 {4,S} {6,S} +6 *3 [C,O,S2s] u0 c0 {5,S} """, kinetics = None, ) entry( - index = 53, + index = 19, label = "R6_SSS", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *5 R!H u0 {3,S} {5,S} -5 *2 [C,O,S2s] u0 px c0 {4,S} {6,S} -6 *3 [C,O,S2s] u0 px c0 {5,S} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *5 R!H u0 {3,S} {5,S} +5 *2 [C,O,S2s] u0 c0 {4,S} {6,S} +6 *3 [C,O,S2s] u0 c0 {5,S} """, kinetics = None, ) entry( - index = 57, + index = 20, label = "R6_SSM", group = """ @@ -294,14 +295,14 @@ 2 *4 R!H u0 {1,S} {3,S} 3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} 4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 [C,O,S2s] u0 px c0 {4,S} {6,S} -6 *3 [C,O,S2s] u0 px c0 {5,S} +5 *2 [C,O,S2s] u0 c0 {4,S} {6,S} +6 *3 [C,O,S2s] u0 c0 {5,S} """, kinetics = None, ) entry( - index = 61, + index = 21, label = "R6_DSR", group = """ @@ -309,14 +310,14 @@ 2 *4 Cd u0 {1,D} {3,S} 3 *6 R!H u0 {2,S} {4,[S,D,T,B]} 4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [C,O,S2s] u0 px c0 {4,S} {6,S} -6 *3 [C,O,S2s] u0 px c0 {5,S} +5 *2 [C,O,S2s] u0 c0 {4,S} {6,S} +6 *3 [C,O,S2s] u0 c0 {5,S} """, kinetics = None, ) entry( - index = 62, + index = 22, label = "R6_DSS", group = """ @@ -324,14 +325,14 @@ 2 *4 Cd u0 {1,D} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *5 R!H u0 {3,S} {5,S} -5 *2 [C,O,S2s] u0 px c0 {4,S} {6,S} -6 *3 [C,O,S2s] u0 px c0 {5,S} +5 *2 [C,O,S2s] u0 c0 {4,S} {6,S} +6 *3 [C,O,S2s] u0 c0 {5,S} """, kinetics = None, ) entry( - index = 66, + index = 23, label = "R6_DSM", group = """ @@ -339,14 +340,14 @@ 2 *4 Cd u0 {1,D} {3,S} 3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} 4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 [C,O,S2s] u0 px c0 {4,S} {6,S} -6 *3 [C,O,S2s] u0 px c0 {5,S} +5 *2 [C,O,S2s] u0 c0 {4,S} {6,S} +6 *3 [C,O,S2s] u0 c0 {5,S} """, kinetics = None, ) entry( - index = 70, + index = 24, label = "R6_TSR", group = """ @@ -354,14 +355,14 @@ 2 *4 Ct u0 {1,T} {3,S} 3 *6 R!H u0 {2,S} {4,[S,D,T,B]} 4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [C,O,S2s] u0 px c0 {4,S} {6,S} -6 *3 [C,O,S2s] u0 px c0 {5,S} +5 *2 [C,O,S2s] u0 c0 {4,S} {6,S} +6 *3 [C,O,S2s] u0 c0 {5,S} """, kinetics = None, ) entry( - index = 71, + index = 25, label = "R6_TSS", group = """ @@ -369,14 +370,14 @@ 2 *4 Ct u0 {1,T} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *5 R!H u0 {3,S} {5,S} -5 *2 [C,O,S2s] u0 px c0 {4,S} {6,S} -6 *3 [C,O,S2s] u0 px c0 {5,S} +5 *2 [C,O,S2s] u0 c0 {4,S} {6,S} +6 *3 [C,O,S2s] u0 c0 {5,S} """, kinetics = None, ) entry( - index = 75, + index = 26, label = "R6_TSM", group = """ @@ -384,14 +385,14 @@ 2 *4 Ct u0 {1,T} {3,S} 3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} 4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 [C,O,S2s] u0 px c0 {4,S} {6,S} -6 *3 [C,O,S2s] u0 px c0 {5,S} +5 *2 [C,O,S2s] u0 c0 {4,S} {6,S} +6 *3 [C,O,S2s] u0 c0 {5,S} """, kinetics = None, ) entry( - index = 79, + index = 27, label = "R6_BSR", group = """ @@ -399,14 +400,14 @@ 2 *4 Cb u0 {1,B} {3,S} 3 *6 R!H u0 {2,S} {4,[S,D,T,B]} 4 *5 R!H u0 {3,[S,D,T,B]} {5,S} -5 *2 [C,O,S2s] u0 px c0 {4,S} {6,S} -6 *3 [C,O,S2s] u0 px c0 {5,S} +5 *2 [C,O,S2s] u0 c0 {4,S} {6,S} +6 *3 [C,O,S2s] u0 c0 {5,S} """, kinetics = None, ) entry( - index = 80, + index = 28, label = "R6_BSS", group = """ @@ -414,14 +415,14 @@ 2 *4 Cb u0 {1,B} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *5 R!H u0 {3,S} {5,S} -5 *2 [C,O,S2s] u0 px c0 {4,S} {6,S} -6 *3 [C,O,S2s] u0 px c0 {5,S} +5 *2 [C,O,S2s] u0 c0 {4,S} {6,S} +6 *3 [C,O,S2s] u0 c0 {5,S} """, kinetics = None, ) entry( - index = 84, + index = 29, label = "R6_BSM", group = """ @@ -429,14 +430,14 @@ 2 *4 Cb u0 {1,B} {3,S} 3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} 4 *5 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} -5 *2 [C,O,S2s] u0 px c0 {4,S} {6,S} -6 *3 [C,O,S2s] u0 px c0 {5,S} +5 *2 [C,O,S2s] u0 c0 {4,S} {6,S} +6 *3 [C,O,S2s] u0 c0 {5,S} """, kinetics = None, ) entry( - index = 88, + index = 30, label = "R6_SMS", group = """ @@ -444,14 +445,14 @@ 2 *4 [Cd,Ct,Cb] u0 {1,S} {3,[D,T,B]} 3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} 4 *5 R!H u0 {3,S} {5,S} -5 *2 [C,O,S2s] u0 px c0 {4,S} {6,S} -6 *3 [C,O,S2s] u0 px c0 {5,S} +5 *2 [C,O,S2s] u0 c0 {4,S} {6,S} +6 *3 [C,O,S2s] u0 c0 {5,S} """, kinetics = None, ) entry( - index = 92, + index = 31, label = "R6_SBB", group = """ @@ -459,14 +460,14 @@ 2 *4 Cb u0 {1,S} {3,B} 3 *6 Cbf u0 {2,B} {4,B} 4 *5 Cb u0 {3,B} {5,S} -5 *2 [C,O,S2s] u0 px c0 {4,S} {6,S} -6 *3 [C,O,S2s] u0 px c0 {5,S} +5 *2 [C,O,S2s] u0 c0 {4,S} {6,S} +6 *3 [C,O,S2s] u0 c0 {5,S} """, kinetics = None, ) entry( - index = 96, + index = 32, label = "R6_BBS", group = """ @@ -474,78 +475,78 @@ 2 *4 Cbf u0 {1,B} {3,B} 3 *6 Cb u0 {2,B} {4,S} 4 *5 R!H u0 {3,S} {5,S} -5 *2 [C,O,S2s] u0 px c0 {4,S} {6,S} -6 *3 [C,O,S2s] u0 px c0 {5,S} +5 *2 [C,O,S2s] u0 c0 {4,S} {6,S} +6 *3 [C,O,S2s] u0 c0 {5,S} """, kinetics = None, ) entry( - index = 100, + index = 33, label = "R7", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} -5 *5 R!H ux {4,[S,D,T,B]} {6,S} -6 *2 [C,O,S2s] u0 px c0 {5,S} {7,S} -7 *3 [C,O,S2s] u0 px c0 {6,S} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *6 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *7 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} +5 *5 R!H ux {4,[S,D,T,B]} {6,S} +6 *2 [C,O,S2s] u0 c0 {5,S} {7,S} +7 *3 [C,O,S2s] u0 c0 {6,S} """, kinetics = None, ) entry( - index = 101, + index = 34, label = "R7_RSSR", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,[S,D,T,B]} -5 *5 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 [C,O,S2s] u0 px c0 {5,S} {7,S} -7 *3 [C,O,S2s] u0 px c0 {6,S} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H u0 {1,[S,D,T,B]} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,[S,D,T,B]} +5 *5 R!H u0 {4,[S,D,T,B]} {6,S} +6 *2 [C,O,S2s] u0 c0 {5,S} {7,S} +7 *3 [C,O,S2s] u0 c0 {6,S} """, kinetics = None, ) entry( - index = 102, + index = 35, label = "R7_SSSR", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,[S,D,T,B]} -5 *5 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 [C,O,S2s] u0 px c0 {5,S} {7,S} -7 *3 [C,O,S2s] u0 px c0 {6,S} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,[S,D,T,B]} +5 *5 R!H u0 {4,[S,D,T,B]} {6,S} +6 *2 [C,O,S2s] u0 c0 {5,S} {7,S} +7 *3 [C,O,S2s] u0 c0 {6,S} """, kinetics = None, ) entry( - index = 103, + index = 36, label = "R7_SSSS", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [C,O,S2s] u0 px c0 {5,S} {7,S} -7 *3 [C,O,S2s] u0 px c0 {6,S} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 [C,O,S2s] u0 c0 {5,S} {7,S} +7 *3 [C,O,S2s] u0 c0 {6,S} """, kinetics = None, ) entry( - index = 107, + index = 37, label = "R7_SSSM", group = """ @@ -554,46 +555,46 @@ 3 *6 R!H u0 {2,S} {4,S} 4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} 5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 [C,O,S2s] u0 px c0 {5,S} {7,S} -7 *3 [C,O,S2s] u0 px c0 {6,S} +6 *2 [C,O,S2s] u0 c0 {5,S} {7,S} +7 *3 [C,O,S2s] u0 c0 {6,S} """, kinetics = None, ) entry( - index = 111, + index = 38, label = "R7_DSSR", group = """ -1 *1 R!H u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,[S,D,T,B]} -5 *5 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 [C,O,S2s] u0 px c0 {5,S} {7,S} -7 *3 [C,O,S2s] u0 px c0 {6,S} +1 *1 R!H u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,[S,D,T,B]} +5 *5 R!H u0 {4,[S,D,T,B]} {6,S} +6 *2 [C,O,S2s] u0 c0 {5,S} {7,S} +7 *3 [C,O,S2s] u0 c0 {6,S} """, kinetics = None, ) entry( - index = 112, + index = 39, label = "R7_DSSS", group = """ -1 *1 R!H u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [C,O,S2s] u0 px c0 {5,S} {7,S} -7 *3 [C,O,S2s] u0 px c0 {6,S} +1 *1 R!H u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 [C,O,S2s] u0 c0 {5,S} {7,S} +7 *3 [C,O,S2s] u0 c0 {6,S} """, kinetics = None, ) entry( - index = 116, + index = 40, label = "R7_DSSM", group = """ @@ -602,46 +603,46 @@ 3 *6 R!H u0 {2,S} {4,S} 4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} 5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 [C,O,S2s] u0 px c0 {5,S} {7,S} -7 *3 [C,O,S2s] u0 px c0 {6,S} +6 *2 [C,O,S2s] u0 c0 {5,S} {7,S} +7 *3 [C,O,S2s] u0 c0 {6,S} """, kinetics = None, ) entry( - index = 120, + index = 41, label = "R7_TSSR", group = """ -1 *1 R!H u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,[S,D,T,B]} -5 *5 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 [C,O,S2s] u0 px c0 {5,S} {7,S} -7 *3 [C,O,S2s] u0 px c0 {6,S} +1 *1 R!H u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,[S,D,T,B]} +5 *5 R!H u0 {4,[S,D,T,B]} {6,S} +6 *2 [C,O,S2s] u0 c0 {5,S} {7,S} +7 *3 [C,O,S2s] u0 c0 {6,S} """, kinetics = None, ) entry( - index = 121, + index = 42, label = "R7_TSSS", group = """ -1 *1 R!H u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [C,O,S2s] u0 px c0 {5,S} {7,S} -7 *3 [C,O,S2s] u0 px c0 {6,S} +1 *1 R!H u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 [C,O,S2s] u0 c0 {5,S} {7,S} +7 *3 [C,O,S2s] u0 c0 {6,S} """, kinetics = None, ) entry( - index = 125, + index = 43, label = "R7_TSSM", group = """ @@ -650,46 +651,46 @@ 3 *6 R!H u0 {2,S} {4,S} 4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} 5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 [C,O,S2s] u0 px c0 {5,S} {7,S} -7 *3 [C,O,S2s] u0 px c0 {6,S} +6 *2 [C,O,S2s] u0 c0 {5,S} {7,S} +7 *3 [C,O,S2s] u0 c0 {6,S} """, kinetics = None, ) entry( - index = 129, + index = 44, label = "R7_BSSR", group = """ -1 *1 R!H u1 {2,B} -2 *4 Cb u0 {1,B} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,[S,D,T,B]} -5 *5 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 [C,O,S2s] u0 px c0 {5,S} {7,S} -7 *3 [C,O,S2s] u0 px c0 {6,S} +1 *1 R!H u1 {2,B} +2 *4 Cb u0 {1,B} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,[S,D,T,B]} +5 *5 R!H u0 {4,[S,D,T,B]} {6,S} +6 *2 [C,O,S2s] u0 c0 {5,S} {7,S} +7 *3 [C,O,S2s] u0 c0 {6,S} """, kinetics = None, ) entry( - index = 130, + index = 45, label = "R7_BSSS", group = """ -1 *1 R!H u1 {2,B} -2 *4 Cb u0 {1,B} {3,S} -3 *6 R!H u0 {2,S} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [C,O,S2s] u0 px c0 {5,S} {7,S} -7 *3 [C,O,S2s] u0 px c0 {6,S} +1 *1 R!H u1 {2,B} +2 *4 Cb u0 {1,B} {3,S} +3 *6 R!H u0 {2,S} {4,S} +4 *7 R!H u0 {3,S} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 [C,O,S2s] u0 c0 {5,S} {7,S} +7 *3 [C,O,S2s] u0 c0 {6,S} """, kinetics = None, ) entry( - index = 134, + index = 46, label = "R7_BSSM", group = """ @@ -698,14 +699,14 @@ 3 *6 R!H u0 {2,S} {4,S} 4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} 5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 [C,O,S2s] u0 px c0 {5,S} {7,S} -7 *3 [C,O,S2s] u0 px c0 {6,S} +6 *2 [C,O,S2s] u0 c0 {5,S} {7,S} +7 *3 [C,O,S2s] u0 c0 {6,S} """, kinetics = None, ) entry( - index = 138, + index = 47, label = "R7_RSMS", group = """ @@ -714,14 +715,14 @@ 3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} 4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} 5 *5 R!H u0 {4,S} {6,S} -6 *2 [C,O,S2s] u0 px c0 {5,S} {7,S} -7 *3 [C,O,S2s] u0 px c0 {6,S} +6 *2 [C,O,S2s] u0 c0 {5,S} {7,S} +7 *3 [C,O,S2s] u0 c0 {6,S} """, kinetics = None, ) entry( - index = 139, + index = 48, label = "R7_SSMS", group = """ @@ -730,14 +731,14 @@ 3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} 4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} 5 *5 R!H u0 {4,S} {6,S} -6 *2 [C,O,S2s] u0 px c0 {5,S} {7,S} -7 *3 [C,O,S2s] u0 px c0 {6,S} +6 *2 [C,O,S2s] u0 c0 {5,S} {7,S} +7 *3 [C,O,S2s] u0 c0 {6,S} """, kinetics = None, ) entry( - index = 143, + index = 49, label = "R7_DSMS", group = """ @@ -746,14 +747,14 @@ 3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} 4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} 5 *5 R!H u0 {4,S} {6,S} -6 *2 [C,O,S2s] u0 px c0 {5,S} {7,S} -7 *3 [C,O,S2s] u0 px c0 {6,S} +6 *2 [C,O,S2s] u0 c0 {5,S} {7,S} +7 *3 [C,O,S2s] u0 c0 {6,S} """, kinetics = None, ) entry( - index = 147, + index = 50, label = "R7_TSMS", group = """ @@ -762,14 +763,14 @@ 3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} 4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} 5 *5 R!H u0 {4,S} {6,S} -6 *2 [C,O,S2s] u0 px c0 {5,S} {7,S} -7 *3 [C,O,S2s] u0 px c0 {6,S} +6 *2 [C,O,S2s] u0 c0 {5,S} {7,S} +7 *3 [C,O,S2s] u0 c0 {6,S} """, kinetics = None, ) entry( - index = 151, + index = 51, label = "R7_BSMS", group = """ @@ -778,14 +779,14 @@ 3 *6 [Cd,Ct,Cb] u0 {2,S} {4,[D,T,B]} 4 *7 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} 5 *5 R!H u0 {4,S} {6,S} -6 *2 [C,O,S2s] u0 px c0 {5,S} {7,S} -7 *3 [C,O,S2s] u0 px c0 {6,S} +6 *2 [C,O,S2s] u0 c0 {5,S} {7,S} +7 *3 [C,O,S2s] u0 c0 {6,S} """, kinetics = None, ) entry( - index = 155, + index = 52, label = "R7_SMSR", group = """ @@ -794,14 +795,14 @@ 3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} 4 *7 R!H u0 {3,S} {5,[S,D,T,B]} 5 *5 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 [C,O,S2s] u0 px c0 {5,S} {7,S} -7 *3 [C,O,S2s] u0 px c0 {6,S} +6 *2 [C,O,S2s] u0 c0 {5,S} {7,S} +7 *3 [C,O,S2s] u0 c0 {6,S} """, kinetics = None, ) entry( - index = 156, + index = 53, label = "R7_SMSS", group = """ @@ -810,14 +811,14 @@ 3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} 4 *7 R!H u0 {3,S} {5,S} 5 *5 R!H u0 {4,S} {6,S} -6 *2 [C,O,S2s] u0 px c0 {5,S} {7,S} -7 *3 [C,O,S2s] u0 px c0 {6,S} +6 *2 [C,O,S2s] u0 c0 {5,S} {7,S} +7 *3 [C,O,S2s] u0 c0 {6,S} """, kinetics = None, ) entry( - index = 160, + index = 54, label = "R7_SMSM", group = """ @@ -826,46 +827,46 @@ 3 *6 [Cd,Ct,Cb] u0 {2,[D,T,B]} {4,S} 4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} 5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 [C,O,S2s] u0 px c0 {5,S} {7,S} -7 *3 [C,O,S2s] u0 px c0 {6,S} +6 *2 [C,O,S2s] u0 c0 {5,S} {7,S} +7 *3 [C,O,S2s] u0 c0 {6,S} """, kinetics = None, ) entry( - index = 164, + index = 55, label = "R7_BBSR", group = """ -1 *1 R!H u1 {2,B} -2 *4 Cbf u0 {1,B} {3,B} -3 *6 Cb u0 {2,B} {4,S} -4 *7 R!H u0 {3,S} {5,[S,D,T,B]} -5 *5 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 [C,O,S2s] u0 px c0 {5,S} {7,S} -7 *3 [C,O,S2s] u0 px c0 {6,S} +1 *1 R!H u1 {2,B} +2 *4 Cbf u0 {1,B} {3,B} +3 *6 Cb u0 {2,B} {4,S} +4 *7 R!H u0 {3,S} {5,[S,D,T,B]} +5 *5 R!H u0 {4,[S,D,T,B]} {6,S} +6 *2 [C,O,S2s] u0 c0 {5,S} {7,S} +7 *3 [C,O,S2s] u0 c0 {6,S} """, kinetics = None, ) entry( - index = 165, + index = 56, label = "R7_BBSS", group = """ -1 *1 R!H u1 {2,B} -2 *4 Cbf u0 {1,B} {3,B} -3 *6 Cb u0 {2,B} {4,S} -4 *7 R!H u0 {3,S} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [C,O,S2s] u0 px c0 {5,S} {7,S} -7 *3 [C,O,S2s] u0 px c0 {6,S} +1 *1 R!H u1 {2,B} +2 *4 Cbf u0 {1,B} {3,B} +3 *6 Cb u0 {2,B} {4,S} +4 *7 R!H u0 {3,S} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 [C,O,S2s] u0 c0 {5,S} {7,S} +7 *3 [C,O,S2s] u0 c0 {6,S} """, kinetics = None, ) entry( - index = 169, + index = 57, label = "R7_BBSM", group = """ @@ -874,554 +875,554 @@ 3 *6 Cb u0 {2,B} {4,S} 4 *7 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} 5 *5 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} -6 *2 [C,O,S2s] u0 px c0 {5,S} {7,S} -7 *3 [C,O,S2s] u0 px c0 {6,S} +6 *2 [C,O,S2s] u0 c0 {5,S} {7,S} +7 *3 [C,O,S2s] u0 c0 {6,S} """, kinetics = None, ) entry( - index = 173, + index = 58, label = "R7_RSBB", group = """ -1 *1 R!H u1 {2,[S,D,T,B]} -2 *4 R!H u0 {1,[S,D,T,B]} {3,S} -3 *6 Cb u0 {2,S} {4,B} -4 *7 Cbf u0 {3,B} {5,B} -5 *5 Cb u0 {4,B} {6,S} -6 *2 [C,O,S2s] u0 px c0 {5,S} {7,S} -7 *3 [C,O,S2s] u0 px c0 {6,S} +1 *1 R!H u1 {2,[S,D,T,B]} +2 *4 R!H u0 {1,[S,D,T,B]} {3,S} +3 *6 Cb u0 {2,S} {4,B} +4 *7 Cbf u0 {3,B} {5,B} +5 *5 Cb u0 {4,B} {6,S} +6 *2 [C,O,S2s] u0 c0 {5,S} {7,S} +7 *3 [C,O,S2s] u0 c0 {6,S} """, kinetics = None, ) entry( - index = 174, + index = 59, label = "R7_SSBB", group = """ -1 *1 R!H u1 {2,S} -2 *4 R!H u0 {1,S} {3,S} -3 *6 Cb u0 {2,S} {4,B} -4 *7 Cbf u0 {3,B} {5,B} -5 *5 Cb u0 {4,B} {6,S} -6 *2 [C,O,S2s] u0 px c0 {5,S} {7,S} -7 *3 [C,O,S2s] u0 px c0 {6,S} +1 *1 R!H u1 {2,S} +2 *4 R!H u0 {1,S} {3,S} +3 *6 Cb u0 {2,S} {4,B} +4 *7 Cbf u0 {3,B} {5,B} +5 *5 Cb u0 {4,B} {6,S} +6 *2 [C,O,S2s] u0 c0 {5,S} {7,S} +7 *3 [C,O,S2s] u0 c0 {6,S} """, kinetics = None, ) entry( - index = 178, + index = 60, label = "R7_DSBB", group = """ -1 *1 R!H u1 {2,D} -2 *4 Cd u0 {1,D} {3,S} -3 *6 Cb u0 {2,S} {4,B} -4 *7 Cbf u0 {3,B} {5,B} -5 *5 Cb u0 {4,B} {6,S} -6 *2 [C,O,S2s] u0 px c0 {5,S} {7,S} -7 *3 [C,O,S2s] u0 px c0 {6,S} +1 *1 R!H u1 {2,D} +2 *4 Cd u0 {1,D} {3,S} +3 *6 Cb u0 {2,S} {4,B} +4 *7 Cbf u0 {3,B} {5,B} +5 *5 Cb u0 {4,B} {6,S} +6 *2 [C,O,S2s] u0 c0 {5,S} {7,S} +7 *3 [C,O,S2s] u0 c0 {6,S} """, kinetics = None, ) entry( - index = 182, + index = 61, label = "R7_TSBB", group = """ -1 *1 R!H u1 {2,T} -2 *4 Ct u0 {1,T} {3,S} -3 *6 Cb u0 {2,S} {4,B} -4 *7 Cbf u0 {3,B} {5,B} -5 *5 Cb u0 {4,B} {6,S} -6 *2 [C,O,S2s] u0 px c0 {5,S} {7,S} -7 *3 [C,O,S2s] u0 px c0 {6,S} +1 *1 R!H u1 {2,T} +2 *4 Ct u0 {1,T} {3,S} +3 *6 Cb u0 {2,S} {4,B} +4 *7 Cbf u0 {3,B} {5,B} +5 *5 Cb u0 {4,B} {6,S} +6 *2 [C,O,S2s] u0 c0 {5,S} {7,S} +7 *3 [C,O,S2s] u0 c0 {6,S} """, kinetics = None, ) entry( - index = 186, + index = 62, label = "R7_BSBB", group = """ -1 *1 R!H u1 {2,B} -2 *4 Cb u0 {1,B} {3,S} -3 *6 Cb u0 {2,S} {4,B} -4 *7 Cbf u0 {3,B} {5,B} -5 *5 Cb u0 {4,B} {6,S} -6 *2 [C,O,S2s] u0 px c0 {5,S} {7,S} -7 *3 [C,O,S2s] u0 px c0 {6,S} +1 *1 R!H u1 {2,B} +2 *4 Cb u0 {1,B} {3,S} +3 *6 Cb u0 {2,S} {4,B} +4 *7 Cbf u0 {3,B} {5,B} +5 *5 Cb u0 {4,B} {6,S} +6 *2 [C,O,S2s] u0 c0 {5,S} {7,S} +7 *3 [C,O,S2s] u0 c0 {6,S} """, kinetics = None, ) entry( - index = 190, + index = 63, label = "R7_SBBS", group = """ -1 *1 R!H u1 {2,S} -2 *4 Cb u0 {1,S} {3,B} -3 *6 Cbf u0 {2,B} {4,B} -4 *7 Cb u0 {3,B} {5,S} -5 *5 R!H u0 {4,S} {6,S} -6 *2 [C,O,S2s] u0 px c0 {5,S} {7,S} -7 *3 [C,O,S2s] u0 px c0 {6,S} +1 *1 R!H u1 {2,S} +2 *4 Cb u0 {1,S} {3,B} +3 *6 Cbf u0 {2,B} {4,B} +4 *7 Cb u0 {3,B} {5,S} +5 *5 R!H u0 {4,S} {6,S} +6 *2 [C,O,S2s] u0 c0 {5,S} {7,S} +7 *3 [C,O,S2s] u0 c0 {6,S} """, kinetics = None, ) entry( - index = 194, + index = 64, label = "doublebond_intra", group = """ -1 *2 [C,O,S2s] u0 px c0 {2,S} -2 *3 C u0 px c0 {1,S} +1 *2 [C,O,S2s] u0 c0 {2,S} +2 *3 C u0 c0 {1,S} """, kinetics = None, ) entry( - index = 195, - label = "doublebond_intra_2H", + index = 65, + label = "doublebond_intra_NdNd", group = """ -1 *2 [C,O,S2s] u0 px c0 {2,S} -2 *3 C u0 px c0 {1,S} {3,S} {4,S} -3 H u0 {2,S} -4 H u0 {2,S} +1 *2 [C,O,S2s] u0 c0 {2,S} +2 *3 C u0 c0 {1,S} {3,S} {4,S} +3 [Cs,O,S2s] u0 {2,S} +4 [Cs,O,S2s] u0 {2,S} """, kinetics = None, ) entry( - index = 196, - label = "doublebond_intra_2H_pri", + index = 66, + label = "doublebond_intra_NdNd_secDe", group = """ -1 *2 [C,O,S2s] u0 px c0 {2,S} {3,S} -2 *3 C u0 px c0 {1,S} {4,S} {5,S} -3 H u0 {1,S} -4 H u0 {2,S} -5 H u0 {2,S} +1 *2 [C,O,S2s] u0 c0 {2,S} {3,S} +2 *3 C u0 c0 {1,S} {4,S} {5,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cs,O,S2s] u0 {2,S} +5 [Cs,O,S2s] u0 {2,S} """, kinetics = None, ) entry( - index = 197, - label = "doublebond_intra_2H_secNd", + index = 67, + label = "doublebond_intra_NdNd_secNd", group = """ -1 *2 [C,O,S2s] u0 px c0 {2,S} {3,S} -2 *3 C u0 px c0 {1,S} {4,S} {5,S} +1 *2 [C,O,S2s] u0 c0 {2,S} {3,S} +2 *3 C u0 c0 {1,S} {4,S} {5,S} 3 [Cs,O,S2s] u0 {1,S} -4 H u0 {2,S} -5 H u0 {2,S} +4 [Cs,O,S2s] u0 {2,S} +5 [Cs,O,S2s] u0 {2,S} """, kinetics = None, ) entry( - index = 198, - label = "doublebond_intra_2H_secDe", + index = 68, + label = "doublebond_intra_NdNd_pri", group = """ -1 *2 [C,O,S2s] u0 px c0 {2,S} {3,S} -2 *3 C u0 px c0 {1,S} {4,S} {5,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 H u0 {2,S} -5 H u0 {2,S} +1 *2 [C,O,S2s] u0 c0 {2,S} {3,S} +2 *3 C u0 c0 {1,S} {4,S} {5,S} +3 H u0 {1,S} +4 [Cs,O,S2s] u0 {2,S} +5 [Cs,O,S2s] u0 {2,S} """, kinetics = None, ) entry( - index = 199, - label = "doublebond_intra_HNd", + index = 69, + label = "doublebond_intra_NdDe", group = """ -1 *2 [C,O,S2s] u0 px c0 {2,S} -2 *3 C u0 px c0 {1,S} {3,S} {4,S} -3 H u0 {2,S} -4 [Cs,O,S2s] u0 {2,S} +1 *2 [C,O,S2s] u0 c0 {2,S} +2 *3 C u0 c0 {1,S} {3,S} {4,S} +3 [Cs,O,S2s] u0 {2,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) entry( - index = 200, - label = "doublebond_intra_HNd_pri", + index = 70, + label = "doublebond_intra_NdDe_secDe", group = """ -1 *2 [C,O,S2s] u0 px c0 {2,S} {3,S} -2 *3 C u0 px c0 {1,S} {4,S} {5,S} -3 H u0 {1,S} -4 H u0 {2,S} -5 [Cs,O,S2s] u0 {2,S} +1 *2 [C,O,S2s] u0 c0 {2,S} {3,S} +2 *3 C u0 c0 {1,S} {4,S} {5,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cs,O,S2s] u0 {2,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) entry( - index = 201, - label = "doublebond_intra_HNd_secNd", + index = 71, + label = "doublebond_intra_NdDe_secNd", group = """ -1 *2 [C,O,S2s] u0 px c0 {2,S} {3,S} -2 *3 C u0 px c0 {1,S} {4,S} {5,S} -3 [Cs,O,S2s] u0 {1,S} -4 H u0 {2,S} -5 [Cs,O,S2s] u0 {2,S} +1 *2 [C,O,S2s] u0 c0 {2,S} {3,S} +2 *3 C u0 c0 {1,S} {4,S} {5,S} +3 [Cs,O,S2s] u0 {1,S} +4 [Cs,O,S2s] u0 {2,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) entry( - index = 202, - label = "doublebond_intra_HNd_secDe", + index = 72, + label = "doublebond_intra_NdDe_pri", group = """ -1 *2 [C,O,S2s] u0 px c0 {2,S} {3,S} -2 *3 C u0 px c0 {1,S} {4,S} {5,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 H u0 {2,S} -5 [Cs,O,S2s] u0 {2,S} +1 *2 [C,O,S2s] u0 c0 {2,S} {3,S} +2 *3 C u0 c0 {1,S} {4,S} {5,S} +3 H u0 {1,S} +4 [Cs,O,S2s] u0 {2,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) entry( - index = 203, - label = "doublebond_intra_HDe", + index = 73, + label = "doublebond_intra_NdCd_pri", group = """ -1 *2 [C,O,S2s] u0 px c0 {2,S} -2 *3 C u0 px c0 {1,S} {3,S} {4,S} -3 H u0 {2,S} -4 [Cd,Ct,Cb,CO,CS] u0 {2,S} +1 *2 [C,O,S2s] u0 c0 {2,S} {3,S} +2 *3 C u0 c0 {1,S} {4,S} {5,S} +3 H u0 {1,S} +4 [Cs,O,S2s] u0 {2,S} +5 Cd u0 {2,S} """, kinetics = None, ) entry( - index = 204, - label = "doublebond_intra_HDe_pri", + index = 74, + label = "doublebond_intra_NdCt_pri", group = """ -1 *2 [C,O,S2s] u0 px c0 {2,S} {3,S} -2 *3 C u0 px c0 {1,S} {4,S} {5,S} -3 H u0 {1,S} -4 H u0 {2,S} -5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +1 *2 [C,O,S2s] u0 c0 {2,S} {3,S} +2 *3 C u0 c0 {1,S} {4,S} {5,S} +3 H u0 {1,S} +4 [Cs,O,S2s] u0 {2,S} +5 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 205, - label = "doublebond_intra_HCd_pri", + index = 75, + label = "doublebond_intra_DeDe", group = """ -1 *2 [C,O,S2s] u0 px c0 {2,S} {3,S} -2 *3 C u0 px c0 {1,S} {4,S} {5,S} -3 H u0 {1,S} -4 H u0 {2,S} -5 Cd u0 {2,S} +1 *2 [C,O,S2s] u0 c0 {2,S} +2 *3 C u0 c0 {1,S} {3,S} {4,S} +3 [Cd,Ct,Cb,CO,CS] u0 {2,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) entry( - index = 206, - label = "doublebond_intra_HCt_pri", + index = 76, + label = "doublebond_intra_DeDe_secDe", group = """ -1 *2 [C,O,S2s] u0 px c0 {2,S} {3,S} -2 *3 C u0 px c0 {1,S} {4,S} {5,S} -3 H u0 {1,S} -4 H u0 {2,S} -5 Ct u0 {2,S} +1 *2 [C,O,S2s] u0 c0 {2,S} {3,S} +2 *3 C u0 c0 {1,S} {4,S} {5,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) entry( - index = 207, - label = "doublebond_intra_HDe_secNd", + index = 77, + label = "doublebond_intra_DeDe_secNd", group = """ -1 *2 [C,O,S2s] u0 px c0 {2,S} {3,S} -2 *3 C u0 px c0 {1,S} {4,S} {5,S} +1 *2 [C,O,S2s] u0 c0 {2,S} {3,S} +2 *3 C u0 c0 {1,S} {4,S} {5,S} 3 [Cs,O,S2s] u0 {1,S} -4 H u0 {2,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} 5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) entry( - index = 208, - label = "doublebond_intra_HDe_secDe", + index = 78, + label = "doublebond_intra_DeDe_pri", group = """ -1 *2 [C,O,S2s] u0 px c0 {2,S} {3,S} -2 *3 C u0 px c0 {1,S} {4,S} {5,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 H u0 {2,S} +1 *2 [C,O,S2s] u0 c0 {2,S} {3,S} +2 *3 C u0 c0 {1,S} {4,S} {5,S} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} 5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) entry( - index = 209, - label = "doublebond_intra_NdNd", + index = 79, + label = "doublebond_intra_HDe", group = """ -1 *2 [C,O,S2s] u0 px c0 {2,S} -2 *3 C u0 px c0 {1,S} {3,S} {4,S} -3 [Cs,O,S2s] u0 {2,S} -4 [Cs,O,S2s] u0 {2,S} +1 *2 [C,O,S2s] u0 c0 {2,S} +2 *3 C u0 c0 {1,S} {3,S} {4,S} +3 H u0 {2,S} +4 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) entry( - index = 210, - label = "doublebond_intra_NdNd_pri", + index = 80, + label = "doublebond_intra_HDe_secDe", group = """ -1 *2 [C,O,S2s] u0 px c0 {2,S} {3,S} -2 *3 C u0 px c0 {1,S} {4,S} {5,S} -3 H u0 {1,S} -4 [Cs,O,S2s] u0 {2,S} -5 [Cs,O,S2s] u0 {2,S} +1 *2 [C,O,S2s] u0 c0 {2,S} {3,S} +2 *3 C u0 c0 {1,S} {4,S} {5,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 H u0 {2,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) entry( - index = 211, - label = "doublebond_intra_NdNd_secNd", + index = 81, + label = "doublebond_intra_HDe_secNd", group = """ -1 *2 [C,O,S2s] u0 px c0 {2,S} {3,S} -2 *3 C u0 px c0 {1,S} {4,S} {5,S} -3 [Cs,O,S2s] u0 {1,S} -4 [Cs,O,S2s] u0 {2,S} -5 [Cs,O,S2s] u0 {2,S} +1 *2 [C,O,S2s] u0 c0 {2,S} {3,S} +2 *3 C u0 c0 {1,S} {4,S} {5,S} +3 [Cs,O,S2s] u0 {1,S} +4 H u0 {2,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) entry( - index = 212, - label = "doublebond_intra_NdNd_secDe", + index = 82, + label = "doublebond_intra_HDe_pri", group = """ -1 *2 [C,O,S2s] u0 px c0 {2,S} {3,S} -2 *3 C u0 px c0 {1,S} {4,S} {5,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cs,O,S2s] u0 {2,S} -5 [Cs,O,S2s] u0 {2,S} +1 *2 [C,O,S2s] u0 c0 {2,S} {3,S} +2 *3 C u0 c0 {1,S} {4,S} {5,S} +3 H u0 {1,S} +4 H u0 {2,S} +5 [Cd,Ct,Cb,CO,CS] u0 {2,S} """, kinetics = None, ) entry( - index = 213, - label = "doublebond_intra_NdDe", + index = 83, + label = "doublebond_intra_HCd_pri", group = """ -1 *2 [C,O,S2s] u0 px c0 {2,S} -2 *3 C u0 px c0 {1,S} {3,S} {4,S} -3 [Cs,O,S2s] u0 {2,S} -4 [Cd,Ct,Cb,CO,CS] u0 {2,S} +1 *2 [C,O,S2s] u0 c0 {2,S} {3,S} +2 *3 C u0 c0 {1,S} {4,S} {5,S} +3 H u0 {1,S} +4 H u0 {2,S} +5 Cd u0 {2,S} """, kinetics = None, ) entry( - index = 212, - label = "doublebond_intra_NdDe_pri", + index = 84, + label = "doublebond_intra_HCt_pri", group = """ -1 *2 [C,O,S2s] u0 px c0 {2,S} {3,S} -2 *3 C u0 px c0 {1,S} {4,S} {5,S} -3 H u0 {1,S} -4 [Cs,O,S2s] u0 {2,S} -5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +1 *2 [C,O,S2s] u0 c0 {2,S} {3,S} +2 *3 C u0 c0 {1,S} {4,S} {5,S} +3 H u0 {1,S} +4 H u0 {2,S} +5 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 215, - label = "doublebond_intra_NdCd_pri", + index = 85, + label = "doublebond_intra_HNd", group = """ -1 *2 [C,O,S2s] u0 px c0 {2,S} {3,S} -2 *3 C u0 px c0 {1,S} {4,S} {5,S} -3 H u0 {1,S} +1 *2 [C,O,S2s] u0 c0 {2,S} +2 *3 C u0 c0 {1,S} {3,S} {4,S} +3 H u0 {2,S} 4 [Cs,O,S2s] u0 {2,S} -5 Cd u0 {2,S} """, kinetics = None, ) entry( - index = 216, - label = "doublebond_intra_NdCt_pri", + index = 86, + label = "doublebond_intra_HNd_secDe", group = """ -1 *2 [C,O,S2s] u0 px c0 {2,S} {3,S} -2 *3 C u0 px c0 {1,S} {4,S} {5,S} -3 H u0 {1,S} -4 [Cs,O,S2s] u0 {2,S} -5 Ct u0 {2,S} +1 *2 [C,O,S2s] u0 c0 {2,S} {3,S} +2 *3 C u0 c0 {1,S} {4,S} {5,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 H u0 {2,S} +5 [Cs,O,S2s] u0 {2,S} """, kinetics = None, ) entry( - index = 217, - label = "doublebond_intra_NdDe_secNd", + index = 87, + label = "doublebond_intra_HNd_secNd", group = """ -1 *2 [C,O,S2s] u0 px c0 {2,S} {3,S} -2 *3 C u0 px c0 {1,S} {4,S} {5,S} -3 [Cs,O,S2s] u0 {1,S} -4 [Cs,O,S2s] u0 {2,S} -5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +1 *2 [C,O,S2s] u0 c0 {2,S} {3,S} +2 *3 C u0 c0 {1,S} {4,S} {5,S} +3 [Cs,O,S2s] u0 {1,S} +4 H u0 {2,S} +5 [Cs,O,S2s] u0 {2,S} """, kinetics = None, ) entry( - index = 214, - label = "doublebond_intra_NdDe_secDe", + index = 88, + label = "doublebond_intra_HNd_pri", group = """ -1 *2 [C,O,S2s] u0 px c0 {2,S} {3,S} -2 *3 C u0 px c0 {1,S} {4,S} {5,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cs,O,S2s] u0 {2,S} -5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +1 *2 [C,O,S2s] u0 c0 {2,S} {3,S} +2 *3 C u0 c0 {1,S} {4,S} {5,S} +3 H u0 {1,S} +4 H u0 {2,S} +5 [Cs,O,S2s] u0 {2,S} """, kinetics = None, ) entry( - index = 215, - label = "doublebond_intra_DeDe", + index = 89, + label = "doublebond_intra_2H", group = """ -1 *2 [C,O,S2s] u0 px c0 {2,S} -2 *3 C u0 px c0 {1,S} {3,S} {4,S} -3 [Cd,Ct,Cb,CO,CS] u0 {2,S} -4 [Cd,Ct,Cb,CO,CS] u0 {2,S} +1 *2 [C,O,S2s] u0 c0 {2,S} +2 *3 C u0 c0 {1,S} {3,S} {4,S} +3 H u0 {2,S} +4 H u0 {2,S} """, kinetics = None, ) entry( - index = 216, - label = "doublebond_intra_DeDe_pri", + index = 90, + label = "doublebond_intra_2H_secDe", group = """ -1 *2 [C,O,S2s] u0 px c0 {2,S} {3,S} -2 *3 C u0 px c0 {1,S} {4,S} {5,S} -3 H u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {2,S} -5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +1 *2 [C,O,S2s] u0 c0 {2,S} {3,S} +2 *3 C u0 c0 {1,S} {4,S} {5,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 H u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) entry( - index = 217, - label = "doublebond_intra_DeDe_secNd", + index = 91, + label = "doublebond_intra_2H_secNd", group = """ -1 *2 [C,O,S2s] u0 px c0 {2,S} {3,S} -2 *3 C u0 px c0 {1,S} {4,S} {5,S} -3 [Cs,O,S2s] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {2,S} -5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +1 *2 [C,O,S2s] u0 c0 {2,S} {3,S} +2 *3 C u0 c0 {1,S} {4,S} {5,S} +3 [Cs,O,S2s] u0 {1,S} +4 H u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) entry( - index = 218, - label = "doublebond_intra_DeDe_secDe", + index = 92, + label = "doublebond_intra_2H_pri", group = """ -1 *2 [C,O,S2s] u0 px c0 {2,S} {3,S} -2 *3 C u0 px c0 {1,S} {4,S} {5,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {2,S} -5 [Cd,Ct,Cb,CO,CS] u0 {2,S} +1 *2 [C,O,S2s] u0 c0 {2,S} {3,S} +2 *3 C u0 c0 {1,S} {4,S} {5,S} +3 H u0 {1,S} +4 H u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) entry( - index = 223, + index = 93, label = "carbonylbond_intra", group = """ -1 *2 [C,O,S2s] u0 px c0 {2,S} -2 *3 [O,S2s] u0 px c0 {1,S} +1 *2 [C,O,S2s] u0 c0 {2,S} +2 *3 [O,S2s] u0 c0 {1,S} """, kinetics = None, ) entry( - index = 224, - label = "carbonylbond_intra_H", + index = 94, + label = "carbonylbond_intra_De", group = """ -1 *2 [C,O,S2s] u0 px c0 {2,S} {3,S} -2 *3 [O,S2s] u0 px c0 {1,S} -3 H u0 {1,S} +1 *2 [C,O,S2s] u0 c0 {2,S} {3,S} +2 *3 [O,S2s] u0 c0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( - index = 225, + index = 95, label = "carbonylbond_intra_Nd", group = """ -1 *2 [C,O,S2s] u0 px c0 {2,S} {3,S} -2 *3 [O,S2s] u0 px c0 {1,S} +1 *2 [C,O,S2s] u0 c0 {2,S} {3,S} +2 *3 [O,S2s] u0 c0 {1,S} 3 [Cs,O,S2s] u0 {1,S} """, kinetics = None, ) entry( - index = 226, - label = "carbonylbond_intra_De", + index = 96, + label = "carbonylbond_intra_H", group = """ -1 *2 [C,O,S2s] u0 px c0 {2,S} {3,S} -2 *3 [O,S2s] u0 px c0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *2 [C,O,S2s] u0 c0 {2,S} {3,S} +2 *3 [O,S2s] u0 c0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 227, + index = 97, label = "radadd_intra_cs", group = """ @@ -1431,127 +1432,127 @@ ) entry( - index = 228, - label = "radadd_intra_cs2H", + index = 98, + label = "radadd_intra_csNdNd", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 H u0 {1,S} -3 H u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 [Cs,O,S2s] u0 {1,S} +3 [Cs,O,S2s] u0 {1,S} """, kinetics = None, ) entry( - index = 229, - label = "radadd_intra_csHNd", + index = 99, + label = "radadd_intra_csNdDe", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 H u0 {1,S} -3 [Cs,O,S2s] u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 [Cs,O,S2s] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( - index = 230, - label = "radadd_intra_csHDe", + index = 100, + label = "radadd_intra_csNdCd", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 [Cs,O,S2s] u0 {1,S} +3 Cd u0 {1,S} """, kinetics = None, ) entry( - index = 231, - label = "radadd_intra_csHCd", + index = 101, + label = "radadd_intra_csNdCt", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 H u0 {1,S} -3 Cd u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 [Cs,O,S2s] u0 {1,S} +3 Ct u0 {1,S} """, kinetics = None, ) entry( - index = 232, - label = "radadd_intra_csHCt", + index = 102, + label = "radadd_intra_csDeDe", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 H u0 {1,S} -3 Ct u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( - index = 233, - label = "radadd_intra_csNdNd", + index = 103, + label = "radadd_intra_csHDe", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 [Cs,O,S2s] u0 {1,S} -3 [Cs,O,S2s] u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( - index = 243, - label = "radadd_intra_csNdDe", + index = 104, + label = "radadd_intra_csHCd", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 [Cs,O,S2s] u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 H u0 {1,S} +3 Cd u0 {1,S} """, kinetics = None, ) entry( - index = 244, - label = "radadd_intra_csNdCd", + index = 105, + label = "radadd_intra_csHCt", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 [Cs,O,S2s] u0 {1,S} -3 Cd u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 H u0 {1,S} +3 Ct u0 {1,S} """, kinetics = None, ) entry( - index = 245, - label = "radadd_intra_csNdCt", + index = 106, + label = "radadd_intra_csHNd", group = """ 1 *1 Cs u1 {2,S} {3,S} -2 [Cs,O,S2s] u0 {1,S} -3 Ct u0 {1,S} +2 H u0 {1,S} +3 [Cs,O,S2s] u0 {1,S} """, kinetics = None, ) entry( - index = 246, - label = "radadd_intra_csDeDe", + index = 107, + label = "radadd_intra_cs2H", group = """ -1 *1 Cs u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *1 Cs u1 {2,S} {3,S} +2 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 234, + index = 108, label = "radadd_intra_O", group = """ @@ -1561,7 +1562,7 @@ ) entry( - index = 235, + index = 109, label = "radadd_intra_Cb", group = """ @@ -1571,7 +1572,7 @@ ) entry( - index = 236, + index = 110, label = "radadd_intra_cdsingle", group = """ @@ -1582,7 +1583,7 @@ ) entry( - index = 237, + index = 111, label = "radadd_intra_cdsingleH", group = """ @@ -1593,7 +1594,7 @@ ) entry( - index = 238, + index = 112, label = "radadd_intra_cdsingleNd", group = """ @@ -1604,7 +1605,7 @@ ) entry( - index = 239, + index = 113, label = "radadd_intra_cdsingleDe", group = """ @@ -1615,7 +1616,7 @@ ) entry( - index = 240, + index = 114, label = "radadd_intra_cddouble", group = """ @@ -1626,7 +1627,7 @@ ) entry( - index = 241, + index = 115, label = "radadd_intra_CO", group = """ @@ -1637,7 +1638,7 @@ ) entry( - index = 242, + index = 116, label = "radadd_intra_Ct", group = """ From e69aa7a46b6c12fabe85ee7e8b94ab7e1f5dd2ac Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Thu, 14 Jun 2018 15:09:08 -0400 Subject: [PATCH 156/203] rank update Intra_Retro_Diels_alder_bicyclic --- .../groups.py | 191 +++++++++--------- .../Intra_Retro_Diels_alder_bicyclic/rules.py | 2 +- 2 files changed, 95 insertions(+), 98 deletions(-) diff --git a/input/kinetics/families/Intra_Retro_Diels_alder_bicyclic/groups.py b/input/kinetics/families/Intra_Retro_Diels_alder_bicyclic/groups.py index e2a7eac74d..2211eec5c2 100644 --- a/input/kinetics/families/Intra_Retro_Diels_alder_bicyclic/groups.py +++ b/input/kinetics/families/Intra_Retro_Diels_alder_bicyclic/groups.py @@ -11,6 +11,7 @@ reverse = "ringopening" +reversible = True recipe(actions=[ ['CHANGE_BOND', '*1', 1, '*2'], ['CHANGE_BOND', '*3', 1, '*4'], @@ -21,23 +22,23 @@ ]) entry( - index = 1, + index = 0, label = "cyclohexene", group = "OR{cyclohexene_1inring, cyclohexene_2inring, cyclohexene_3inring, cyclohexene_4inring}", kinetics = None, ) entry( - index = 2, + index = 1, label = "cyclohexene_1inring", group = """ -1 *1 R!H u0 px c0 {6,S} {2,S} {8,S} {9,S} -2 *2 R!H u0 px c0 {1,S} {3,D} -3 *3 R!H u0 px c0 {2,D} {4,S} -4 *4 R!H u0 px c0 {3,S} {5,S} {7,S} {10,S} -5 *5 R!H u0 px c0 {4,S} {6,S} {7,S} -6 *6 R!H u0 px c0 {1,S} {5,S} +1 *1 R!H u0 c0 {2,S} {6,S} {8,S} {9,S} +2 *2 R!H u0 c0 {1,S} {3,D} +3 *3 R!H u0 c0 {2,D} {4,S} +4 *4 R!H u0 c0 {3,S} {5,S} {7,S} {10,S} +5 *5 R!H u0 c0 {4,S} {6,S} {7,S} +6 *6 R!H u0 c0 {1,S} {5,S} 7 R!H u0 {4,S} {5,S} 8 *7 R u0 {1,S} 9 *8 R u0 {1,S} @@ -47,64 +48,64 @@ ) entry( - index = 3, + index = 2, label = "cyclohexene_2inring", group = """ -1 *1 R!H u0 px c0 {2,S} {6,S} {9,S} {10,S} -2 *2 R!H u0 px c0 {1,S} {3,D} -3 *3 R!H u0 px c0 {2,D} {4,S} -4 *4 R!H u0 px c0 {3,S} {5,S} {7,S} {11,S} -5 *5 R!H u0 px c0 {4,S} {6,S} {8,S} -6 *6 R!H u0 px c0 {1,S} {5,S} -7 R!H u0 {4,S} {8,[S,D]} -8 R!H u0 {5,S} {7,[S,D]} -9 *7 R u0 {1,S} -10 *8 R u0 {1,S} -11 *9 R u0 {4,S} +1 *1 R!H u0 c0 {2,S} {6,S} {9,S} {10,S} +2 *2 R!H u0 c0 {1,S} {3,D} +3 *3 R!H u0 c0 {2,D} {4,S} +4 *4 R!H u0 c0 {3,S} {5,S} {7,S} {11,S} +5 *5 R!H u0 c0 {4,S} {6,S} {8,S} +6 *6 R!H u0 c0 {1,S} {5,S} +7 R!H u0 {4,S} {8,[S,D]} +8 R!H u0 {5,S} {7,[S,D]} +9 *7 R u0 {1,S} +10 *8 R u0 {1,S} +11 *9 R u0 {4,S} """, kinetics = None, ) entry( - index = 4, + index = 3, label = "cyclohexene_3inring", group = """ -1 *1 R!H u0 px c0 {2,S} {6,S} {10,S} {11,S} -2 *2 R!H u0 px c0 {1,S} {3,D} -3 *3 R!H u0 px c0 {2,D} {4,S} -4 *4 R!H u0 px c0 {3,S} {5,S} {7,S} {12,S} -5 *5 R!H u0 px c0 {4,S} {6,S} {9,S} -6 *6 R!H u0 px c0 {1,S} {5,S} -7 R!H u0 {4,S} {8,[S,D]} -8 R!H u0 {7,[S,D]} {9,[S,D]} -9 R!H u0 {5,S} {8,[S,D]} -10 *7 R u0 {1,S} -11 *8 R u0 {1,S} -12 *9 R u0 {4,S} +1 *1 R!H u0 c0 {2,S} {6,S} {10,S} {11,S} +2 *2 R!H u0 c0 {1,S} {3,D} +3 *3 R!H u0 c0 {2,D} {4,S} +4 *4 R!H u0 c0 {3,S} {5,S} {7,S} {12,S} +5 *5 R!H u0 c0 {4,S} {6,S} {9,S} +6 *6 R!H u0 c0 {1,S} {5,S} +7 R!H u0 {4,S} {8,[S,D]} +8 R!H u0 {7,[S,D]} {9,[S,D]} +9 R!H u0 {5,S} {8,[S,D]} +10 *7 R u0 {1,S} +11 *8 R u0 {1,S} +12 *9 R u0 {4,S} """, kinetics = None, ) entry( - index = 5, + index = 4, label = "cyclohexene_4inring", group = """ -1 *1 R!H u0 px c0 {2,S} {6,S} {11,S} {12,S} -2 *2 R!H u0 px c0 {1,S} {3,D} -3 *3 R!H u0 px c0 {2,D} {4,S} -4 *4 R!H u0 px c0 {3,S} {5,S} {7,S} {13,S} -5 *5 R!H u0 px c0 {4,S} {6,S} {10,S} -6 *6 R!H u0 px c0 {1,S} {5,S} +1 *1 R!H u0 c0 {2,S} {6,S} {11,S} {12,S} +2 *2 R!H u0 c0 {1,S} {3,D} +3 *3 R!H u0 c0 {2,D} {4,S} +4 *4 R!H u0 c0 {3,S} {5,S} {7,S} {13,S} +5 *5 R!H u0 c0 {4,S} {6,S} {10,S} +6 *6 R!H u0 c0 {1,S} {5,S} 7 R!H u0 {4,S} {8,[S,D]} 8 R!H u0 {7,[S,D]} {9,[S,D]} 9 R!H u0 {8,[S,D]} {10,[S,D]} 10 R!H u0 {5,S} {9,[S,D]} -11 *7 R u0 {1,S} -12 *8 R u0 {1,S} -13 *9 R u0 {4,S} +11 *7 R u0 {1,S} +12 *8 R u0 {1,S} +13 *9 R u0 {4,S} """, kinetics = None, ) @@ -120,25 +121,16 @@ ) forbidden( - label = "two5rings", + label = "bicyclohepta13diene", group = """ -1 C u0 {2,S} {4,S} {5,S} {10,S} -2 *4 C u0 {1,S} {3,S} {16,S} -3 *3 C u0 {2,S} {6,S} {11,D} -4 H u0 {1,S} -5 H u0 {1,S} -6 H u0 {3,S} -7 *1 C u0 {8,S} {11,S} {12,S} -8 *6 C u0 {7,S} {9,S} {13,S} -9 *5 C u0 {8,S} {10,S} {14,S} -10 C u0 {1,S} {9,S} {11,S} {15,S} -11 *2 C u0 {3,D} {7,S} {10,S} -12 H u0 {7,S} -13 H u0 {8,S} -14 H u0 {9,S} -15 H u0 {10,S} -16 H u0 {2,S} +1 *3 R!H u0 {2,[D,T]} {4,S} +2 *2 R!H u0 {1,[D,T]} {3,S} {6,S} +3 *1 R!H u0 {2,S} {7,S} +4 *4 R!H u0 {1,S} {5,[D,T]} +5 *5 R!H u0 {4,[D,T]} {6,S} {7,S} +6 R!H u0 {2,S} {5,S} +7 *6 R!H u0 {3,S} {5,S} """, shortDesc = u"""""", longDesc = @@ -147,18 +139,17 @@ """, ) - forbidden( - label = "bicyclohepta13diene", + label = "bicyclohepta13diene_prod", group = """ -1 *3 R!H u0 {2,[D,T]} {4,S} -2 *2 R!H u0 {1,[D,T]} {3,S} {6,S} -3 *1 R!H u0 {2,S} {7,S} -4 *4 R!H u0 {1,S} {5,[D,T]} -5 *5 R!H u0 {4,[D,T]} {6,S} {7,S} -6 R!H u0 {5,S} {2,S} -7 *6 R!H u0 {5,S} {3,S} +1 *3 R!H u0 {2,S} {4,[D,T]} +2 *2 R!H u0 {1,S} {3,[D,T]} {6,S} +3 *1 R!H u0 {2,[D,T]} +4 *4 R!H u0 {1,[D,T]} {5,S} +5 *5 R!H u0 {4,S} {6,S} {7,[D,T]} +6 R!H u0 {2,S} {5,S} +7 *6 R!H u0 {5,[D,T]} """, shortDesc = u"""""", longDesc = @@ -167,18 +158,17 @@ """, ) - forbidden( - label = "bicyclohepta13diene_prod", + label = "bicyclohepta13diene_rad", group = """ -1 *3 R!H u0 {2,S} {4,[D,T]} -2 *2 R!H u0 {1,S} {3,[D,T]} {6,S} -3 *1 R!H u0 {2,[D,T]} -4 *4 R!H u0 {1,[D,T]} {5,S} -5 *5 R!H u0 {4,S} {6,S} {7,[D,T]} -6 R!H u0 {5,S} {2,S} -7 *6 R!H u0 {5,[D,T]} +1 *3 R!H u0 {2,[D,T]} {4,S} +2 *2 R!H u0 {1,[D,T]} {3,S} {6,S} +3 *1 R!H u0 {2,S} {7,S} +4 *4 R!H u0 {1,S} {5,[D,T]} +5 *5 R!H u0 {4,[D,T]} {6,S} {7,S} +6 R!H u1 {2,S} {5,S} +7 *6 R!H u0 {3,S} {5,S} """, shortDesc = u"""""", longDesc = @@ -187,19 +177,17 @@ """, ) - - forbidden( - label = "bicyclohepta13diene_rad", + label = "bicyclohepta13diene_rad_prod", group = """ -1 *3 R!H u0 {2,[D,T]} {4,S} -2 *2 R!H u0 {1,[D,T]} {3,S} {6,S} -3 *1 R!H u0 {2,S} {7,S} -4 *4 R!H u0 {1,S} {5,[D,T]} -5 *5 R!H u0 {4,[D,T]} {6,S} {7,S} -6 R!H u1 {5,S} {2,S} -7 *6 R!H u0 {5,S} {3,S} +1 *3 R!H u0 {2,S} {4,[D,T]} +2 *2 R!H u0 {1,S} {3,[D,T]} {6,S} +3 *1 R!H u0 {2,[D,T]} +4 *4 R!H u0 {1,[D,T]} {5,S} +5 *5 R!H u0 {4,S} {6,S} {7,[D,T]} +6 R!H u1 {2,S} {5,S} +7 *6 R!H u0 {5,[D,T]} """, shortDesc = u"""""", longDesc = @@ -208,18 +196,26 @@ """, ) - forbidden( - label = "bicyclohepta13diene_rad_prod", + label = "two5rings", group = """ -1 *3 R!H u0 {2,S} {4,[D,T]} -2 *2 R!H u0 {1,S} {3,[D,T]} {6,S} -3 *1 R!H u0 {2,[D,T]} -4 *4 R!H u0 {1,[D,T]} {5,S} -5 *5 R!H u0 {4,S} {6,S} {7,[D,T]} -6 R!H u1 {5,S} {2,S} -7 *6 R!H u0 {5,[D,T]} +1 C u0 {2,S} {4,S} {5,S} {10,S} +2 *4 C u0 {1,S} {3,S} {16,S} +3 *3 C u0 {2,S} {6,S} {11,D} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {3,S} +7 *1 C u0 {8,S} {11,S} {12,S} +8 *6 C u0 {7,S} {9,S} {13,S} +9 *5 C u0 {8,S} {10,S} {14,S} +10 C u0 {1,S} {9,S} {11,S} {15,S} +11 *2 C u0 {3,D} {7,S} {10,S} +12 H u0 {7,S} +13 H u0 {8,S} +14 H u0 {9,S} +15 H u0 {10,S} +16 H u0 {2,S} """, shortDesc = u"""""", longDesc = @@ -227,3 +223,4 @@ """, ) + diff --git a/input/kinetics/families/Intra_Retro_Diels_alder_bicyclic/rules.py b/input/kinetics/families/Intra_Retro_Diels_alder_bicyclic/rules.py index f259a9daff..00a7f5ab75 100644 --- a/input/kinetics/families/Intra_Retro_Diels_alder_bicyclic/rules.py +++ b/input/kinetics/families/Intra_Retro_Diels_alder_bicyclic/rules.py @@ -17,7 +17,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""A. G. Vandeputte, value for ring opening JP10=""", ) From cb68d0ba63ad4c4a860de1ea195a7e6b3a2eb5d6 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Thu, 14 Jun 2018 15:09:28 -0400 Subject: [PATCH 157/203] rank update Intra_RH_Add_Endocyclic --- .../Intra_RH_Add_Endocyclic/groups.py | 267 +++--- .../families/Intra_RH_Add_Exocyclic/groups.py | 897 +++++++++--------- 2 files changed, 583 insertions(+), 581 deletions(-) diff --git a/input/kinetics/families/Intra_RH_Add_Endocyclic/groups.py b/input/kinetics/families/Intra_RH_Add_Endocyclic/groups.py index 79fc4d7bda..eba8023729 100644 --- a/input/kinetics/families/Intra_RH_Add_Endocyclic/groups.py +++ b/input/kinetics/families/Intra_RH_Add_Endocyclic/groups.py @@ -11,6 +11,7 @@ reverse = "Ring_Open+H_Migration" +reversible = True recipe(actions=[ ['BREAK_BOND', '*1', 1, '*4'], ['FORM_BOND', '*1', 1, '*3'], @@ -21,14 +22,14 @@ boundaryAtoms = ["*1", "*2"] entry( - index = 1, + index = 0, label = "Rn", group = "OR{R4, R5, R6, R7}", kinetics = None, ) entry( - index = 2, + index = 1, label = "multiplebond_intra", group = """ @@ -39,7 +40,7 @@ ) entry( - index = 198, + index = 2, label = "radadd_intra", group = """ @@ -50,7 +51,7 @@ ) entry( - index = 4, + index = 3, label = "R4", group = """ @@ -64,7 +65,7 @@ ) entry( - index = 5, + index = 4, label = "R4_S", group = """ @@ -78,7 +79,7 @@ ) entry( - index = 8, + index = 5, label = "R4_D", group = """ @@ -92,7 +93,7 @@ ) entry( - index = 11, + index = 6, label = "R4_T", group = """ @@ -106,7 +107,7 @@ ) entry( - index = 14, + index = 7, label = "R4_B", group = """ @@ -120,14 +121,14 @@ ) entry( - index = 17, + index = 8, label = "R5", group = "OR{R5_SS, R5_SD, R5_DS, R5_ST, R5_TS, R5_SB, R5_BS}", kinetics = None, ) entry( - index = 18, + index = 9, label = "R5_SS", group = """ @@ -142,7 +143,7 @@ ) entry( - index = 20, + index = 10, label = "R5_SD", group = """ @@ -157,7 +158,7 @@ ) entry( - index = 23, + index = 11, label = "R5_DS", group = """ @@ -172,7 +173,7 @@ ) entry( - index = 26, + index = 12, label = "R5_ST", group = """ @@ -187,7 +188,7 @@ ) entry( - index = 29, + index = 13, label = "R5_TS", group = """ @@ -202,7 +203,7 @@ ) entry( - index = 32, + index = 14, label = "R5_SB", group = """ @@ -217,7 +218,7 @@ ) entry( - index = 35, + index = 15, label = "R5_BS", group = """ @@ -232,14 +233,14 @@ ) entry( - index = 38, + index = 16, label = "R6", group = "OR{R6_RSR, R6_SMS, R6_SBB, R6_BBS}", kinetics = None, ) entry( - index = 39, + index = 17, label = "R6_RSR", group = """ @@ -255,7 +256,7 @@ ) entry( - index = 40, + index = 18, label = "R6_SSR", group = """ @@ -271,23 +272,7 @@ ) entry( - index = 41, - label = "R6_SSS", - group = -""" -1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} -3 *5 R!H u0 {1,S} {4,S} -4 *6 R!H u0 {3,S} {5,S} -5 *7 R!H u0 {4,S} {6,S} -6 *2 C u0 {5,S} {7,D} -7 *3 C u0 {6,D} -""", - kinetics = None, -) - -entry( - index = 44, + index = 19, label = "R6_SSM", group = """ @@ -303,7 +288,23 @@ ) entry( - index = 47, + index = 20, + label = "R6_SSS", + group = +""" +1 *1 R!H u0 {2,S} {3,S} +2 *4 H u0 {1,S} +3 *5 R!H u0 {1,S} {4,S} +4 *6 R!H u0 {3,S} {5,S} +5 *7 R!H u0 {4,S} {6,S} +6 *2 C u0 {5,S} {7,D} +7 *3 C u0 {6,D} +""", + kinetics = None, +) + +entry( + index = 21, label = "R6_DSR", group = """ @@ -319,7 +320,7 @@ ) entry( - index = 48, + index = 22, label = "R6_DSS", group = """ @@ -335,7 +336,7 @@ ) entry( - index = 51, + index = 23, label = "R6_DSM", group = """ @@ -351,7 +352,7 @@ ) entry( - index = 54, + index = 24, label = "R6_TSR", group = """ @@ -367,7 +368,7 @@ ) entry( - index = 55, + index = 25, label = "R6_TSS", group = """ @@ -383,7 +384,7 @@ ) entry( - index = 58, + index = 26, label = "R6_TSM", group = """ @@ -399,7 +400,7 @@ ) entry( - index = 61, + index = 27, label = "R6_BSR", group = """ @@ -415,7 +416,7 @@ ) entry( - index = 62, + index = 28, label = "R6_BSS", group = """ @@ -431,7 +432,7 @@ ) entry( - index = 65, + index = 29, label = "R6_BSM", group = """ @@ -447,7 +448,7 @@ ) entry( - index = 68, + index = 30, label = "R6_SMS", group = """ @@ -463,7 +464,7 @@ ) entry( - index = 71, + index = 31, label = "R6_SBB", group = """ @@ -479,7 +480,7 @@ ) entry( - index = 74, + index = 32, label = "R6_BBS", group = """ @@ -495,14 +496,14 @@ ) entry( - index = 77, + index = 33, label = "R7", group = "OR{R7_RSSR, R7_RSMS, R7_SMSR, R7_BBSR, R7_RSBB, R7_SBBS}", kinetics = None, ) entry( - index = 78, + index = 34, label = "R7_RSSR", group = """ @@ -519,7 +520,7 @@ ) entry( - index = 79, + index = 35, label = "R7_SSSR", group = """ @@ -536,7 +537,7 @@ ) entry( - index = 80, + index = 36, label = "R7_SSSS", group = """ @@ -553,7 +554,7 @@ ) entry( - index = 83, + index = 37, label = "R7_SSSM", group = """ @@ -570,7 +571,7 @@ ) entry( - index = 86, + index = 38, label = "R7_DSSR", group = """ @@ -587,7 +588,7 @@ ) entry( - index = 87, + index = 39, label = "R7_DSSS", group = """ @@ -604,7 +605,7 @@ ) entry( - index = 90, + index = 40, label = "R7_DSSM", group = """ @@ -621,7 +622,7 @@ ) entry( - index = 93, + index = 41, label = "R7_TSSR", group = """ @@ -638,7 +639,7 @@ ) entry( - index = 94, + index = 42, label = "R7_TSSS", group = """ @@ -655,7 +656,7 @@ ) entry( - index = 97, + index = 43, label = "R7_TSSM", group = """ @@ -672,7 +673,7 @@ ) entry( - index = 197, + index = 44, label = "R7_BSSR", group = """ @@ -689,7 +690,7 @@ ) entry( - index = 196, + index = 45, label = "R7_BSSS", group = """ @@ -706,7 +707,7 @@ ) entry( - index = 103, + index = 46, label = "R7_BSSM", group = """ @@ -723,7 +724,7 @@ ) entry( - index = 106, + index = 47, label = "R7_RSMS", group = """ @@ -740,7 +741,7 @@ ) entry( - index = 107, + index = 48, label = "R7_SSMS", group = """ @@ -757,7 +758,7 @@ ) entry( - index = 110, + index = 49, label = "R7_DSMS", group = """ @@ -774,7 +775,7 @@ ) entry( - index = 113, + index = 50, label = "R7_TSMS", group = """ @@ -791,7 +792,7 @@ ) entry( - index = 116, + index = 51, label = "R7_BSMS", group = """ @@ -808,7 +809,7 @@ ) entry( - index = 119, + index = 52, label = "R7_SMSR", group = """ @@ -825,7 +826,7 @@ ) entry( - index = 120, + index = 53, label = "R7_SMSS", group = """ @@ -842,7 +843,7 @@ ) entry( - index = 123, + index = 54, label = "R7_SMSM", group = """ @@ -859,7 +860,7 @@ ) entry( - index = 126, + index = 55, label = "R7_BBSR", group = """ @@ -876,7 +877,7 @@ ) entry( - index = 127, + index = 56, label = "R7_BBSS", group = """ @@ -893,7 +894,7 @@ ) entry( - index = 130, + index = 57, label = "R7_BBSM", group = """ @@ -910,7 +911,7 @@ ) entry( - index = 133, + index = 58, label = "R7_RSBB", group = """ @@ -927,7 +928,7 @@ ) entry( - index = 134, + index = 59, label = "R7_SSBB", group = """ @@ -944,7 +945,7 @@ ) entry( - index = 137, + index = 60, label = "R7_DSBB", group = """ @@ -961,7 +962,7 @@ ) entry( - index = 140, + index = 61, label = "R7_TSBB", group = """ @@ -978,7 +979,7 @@ ) entry( - index = 143, + index = 62, label = "R7_BSBB", group = """ @@ -995,7 +996,7 @@ ) entry( - index = 146, + index = 63, label = "R7_SBBS", group = """ @@ -1012,7 +1013,7 @@ ) entry( - index = 149, + index = 64, label = "doublebond_intra_2H", group = """ @@ -1025,21 +1026,21 @@ ) entry( - index = 150, - label = "doublebond_intra_2H_pri", + index = 65, + label = "doublebond_intra_2H_secDe", group = """ -1 *2 C u0 {2,D} {3,S} -2 *3 C u0 {1,D} {4,S} {5,S} -3 H u0 {1,S} -4 H u0 {2,S} -5 H u0 {2,S} +1 *2 C u0 {2,D} {3,S} +2 *3 C u0 {1,D} {4,S} {5,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 H u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) entry( - index = 151, + index = 66, label = "doublebond_intra_2H_secNd", group = """ @@ -1053,109 +1054,109 @@ ) entry( - index = 152, - label = "doublebond_intra_2H_secDe", + index = 67, + label = "doublebond_intra_2H_pri", group = """ -1 *2 C u0 {2,D} {3,S} -2 *3 C u0 {1,D} {4,S} {5,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 H u0 {2,S} -5 H u0 {2,S} +1 *2 C u0 {2,D} {3,S} +2 *3 C u0 {1,D} {4,S} {5,S} +3 H u0 {1,S} +4 H u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) entry( - index = 180, + index = 68, label = "radadd_intra_cs", group = """ 1 *1 Cs u0 {2,S} -2 *4 H u0 {1,S} +2 *4 H u0 {1,S} """, kinetics = None, ) entry( - index = 181, - label = "radadd_intra_cs2H", + index = 69, + label = "radadd_intra_csNdNd", group = """ -1 *1 Cs u0 {2,S} {3,S} -2 *4 H u0 {1,S} -3 H u0 {1,S} +1 *1 Cs u0 {2,S} {3,S} {4,S} +2 *4 H u0 {1,S} +3 [Cs,O,S2s] u0 {1,S} +4 [Cs,O,S2s] u0 {1,S} """, kinetics = None, ) entry( - index = 182, - label = "radadd_intra_csHHNd", + index = 70, + label = "radadd_intra_csNdDe", group = """ -1 *1 Cs u0 {2,S} {3,S} {4,S} -2 *4 H u0 {1,S} -3 [Cs,O,S2s] u0 {1,S} -4 H u0 {1,S} +1 *1 Cs u0 {2,S} {3,S} {4,S} +2 *4 H u0 {1,S} +3 [Cs,O,S2s] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( - index = 183, - label = "radadd_intra_csHHDe", + index = 71, + label = "radadd_intra_csDeDe", group = """ 1 *1 Cs u0 {2,S} {3,S} {4,S} 2 *4 H u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( - index = 184, - label = "radadd_intra_csNdNd", + index = 72, + label = "radadd_intra_cs2H", group = """ -1 *1 Cs u0 {2,S} {3,S} {4,S} -2 *4 H u0 {1,S} -3 [Cs,O,S2s] u0 {1,S} -4 [Cs,O,S2s] u0 {1,S} +1 *1 Cs u0 {2,S} {3,S} +2 *4 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 185, - label = "radadd_intra_csNdDe", + index = 73, + label = "radadd_intra_csHHNd", group = """ -1 *1 Cs u0 {2,S} {3,S} {4,S} -2 *4 H u0 {1,S} -3 [Cs,O,S2s] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *1 Cs u0 {2,S} {3,S} {4,S} +2 *4 H u0 {1,S} +3 [Cs,O,S2s] u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 186, - label = "radadd_intra_csDeDe", + index = 74, + label = "radadd_intra_csHHDe", group = """ 1 *1 Cs u0 {2,S} {3,S} {4,S} 2 *4 H u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 187, + index = 75, label = "radadd_intra_O", group = """ @@ -1166,7 +1167,7 @@ ) entry( - index = 188, + index = 76, label = "radadd_intra_Cb", group = """ @@ -1177,7 +1178,7 @@ ) entry( - index = 189, + index = 77, label = "radadd_intra_cdsingle", group = """ @@ -1189,7 +1190,7 @@ ) entry( - index = 193, + index = 78, label = "radadd_intra_cddouble", group = """ @@ -1201,7 +1202,7 @@ ) entry( - index = 194, + index = 79, label = "radadd_intra_CO", group = """ @@ -1213,7 +1214,7 @@ ) entry( - index = 195, + index = 80, label = "radadd_intra_Ct", group = """ @@ -1224,7 +1225,7 @@ ) entry( - index = 196, + index = 81, label = "radadd_intra_CS", group = """ diff --git a/input/kinetics/families/Intra_RH_Add_Exocyclic/groups.py b/input/kinetics/families/Intra_RH_Add_Exocyclic/groups.py index e24c8d13ca..7dbe6609c8 100644 --- a/input/kinetics/families/Intra_RH_Add_Exocyclic/groups.py +++ b/input/kinetics/families/Intra_RH_Add_Exocyclic/groups.py @@ -11,6 +11,7 @@ reverse = "Ring_Open+H_Migration" +reversible = True recipe(actions=[ ['BREAK_BOND', '*1', 1, '*4'], ['FORM_BOND', '*1', 1, '*2'], @@ -21,36 +22,36 @@ boundaryAtoms = ["*1", "*2"] entry( - index = 1, + index = 0, label = "Rn", group = "OR{R4, R5, R6, R7}", kinetics = None, ) entry( - index = 2, + index = 1, label = "multiplebond_intra", group = """ -1 *2 C u0 {2,[D,T]} -2 *3 [C,O,S2d] u0 px c0 {1,[D,T]} +1 *2 C u0 {2,[D,T]} +2 *3 [C,O,S2d] u0 c0 {1,[D,T]} """, kinetics = None, ) entry( - index = 198, + index = 2, label = "radadd_intra", group = """ 1 *1 R!H u0 {2,S} -2 *4 H u0 {1,S} +2 *4 H u0 {1,S} """, kinetics = None, ) entry( - index = 4, + index = 3, label = "R4", group = """ @@ -58,236 +59,220 @@ 2 *4 H u0 {1,S} 3 *5 R!H u0 {1,[S,D,T,B]} {4,S} 4 *2 C u0 {3,S} {5,[D,T]} -5 *3 [C,O,S2d] u0 px c0 {4,[D,T]} +5 *3 [C,O,S2d] u0 c0 {4,[D,T]} """, kinetics = None, ) entry( - index = 5, + index = 4, label = "R4_S", group = """ -1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} -3 *5 R!H u0 {1,S} {4,S} -4 *2 C u0 {3,S} {5,[D,T]} -5 *3 [C,O,S2d] u0 px c0 {4,[D,T]} +1 *1 R!H u0 {2,S} {3,S} +2 *4 H u0 {1,S} +3 *5 R!H u0 {1,S} {4,S} +4 *2 C u0 {3,S} {5,[D,T]} +5 *3 [C,O,S2d] u0 c0 {4,[D,T]} """, kinetics = None, ) entry( - index = 8, + index = 5, label = "R4_D", group = """ -1 *1 R!H u0 {2,S} {3,D} -2 *4 H u0 {1,S} -3 *5 Cd u0 {1,D} {4,S} -4 *2 C u0 {3,S} {5,[D,T]} -5 *3 [C,O,S2d] u0 px c0 {4,[D,T]} +1 *1 R!H u0 {2,S} {3,D} +2 *4 H u0 {1,S} +3 *5 Cd u0 {1,D} {4,S} +4 *2 C u0 {3,S} {5,[D,T]} +5 *3 [C,O,S2d] u0 c0 {4,[D,T]} """, kinetics = None, ) entry( - index = 11, + index = 6, label = "R4_T", group = """ -1 *1 R!H u0 {2,S} {3,T} -2 *4 H u0 {1,S} -3 *5 Ct u0 {1,T} {4,S} -4 *2 C u0 {3,S} {5,[D,T]} -5 *3 [C,O,S2d] u0 px c0 {4,[D,T]} +1 *1 R!H u0 {2,S} {3,T} +2 *4 H u0 {1,S} +3 *5 Ct u0 {1,T} {4,S} +4 *2 C u0 {3,S} {5,[D,T]} +5 *3 [C,O,S2d] u0 c0 {4,[D,T]} """, kinetics = None, ) entry( - index = 14, + index = 7, label = "R4_B", group = """ -1 *1 R!H u0 {2,S} {3,B} -2 *4 H u0 {1,S} -3 *5 Cb u0 {1,B} {4,S} -4 *2 C u0 {3,S} {5,[D,T]} -5 *3 [C,O,S2d] u0 px c0 {4,[D,T]} +1 *1 R!H u0 {2,S} {3,B} +2 *4 H u0 {1,S} +3 *5 Cb u0 {1,B} {4,S} +4 *2 C u0 {3,S} {5,[D,T]} +5 *3 [C,O,S2d] u0 c0 {4,[D,T]} """, kinetics = None, ) entry( - index = 17, + index = 8, label = "R5", group = "OR{R5_SS, R5_SD, R5_DS, R5_ST, R5_TS, R5_SB, R5_BS}", kinetics = None, ) entry( - index = 18, + index = 9, label = "R5_SS", group = """ -1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} -3 *5 R!H u0 {1,S} {4,S} -4 *6 R!H u0 {3,S} {5,S} -5 *2 C u0 {4,S} {6,[D,T]} -6 *3 [C,O,S2d] u0 px c0 {5,[D,T]} +1 *1 R!H u0 {2,S} {3,S} +2 *4 H u0 {1,S} +3 *5 R!H u0 {1,S} {4,S} +4 *6 R!H u0 {3,S} {5,S} +5 *2 C u0 {4,S} {6,[D,T]} +6 *3 [C,O,S2d] u0 c0 {5,[D,T]} """, kinetics = None, ) entry( - index = 20, + index = 10, label = "R5_SD", group = """ -1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} -3 *5 R!H u0 {1,S} {4,D} -4 *6 R!H u0 {3,D} {5,S} -5 *2 C u0 {4,S} {6,[D,T]} -6 *3 [C,O,S2d] u0 px c0 {5,[D,T]} +1 *1 R!H u0 {2,S} {3,S} +2 *4 H u0 {1,S} +3 *5 R!H u0 {1,S} {4,D} +4 *6 R!H u0 {3,D} {5,S} +5 *2 C u0 {4,S} {6,[D,T]} +6 *3 [C,O,S2d] u0 c0 {5,[D,T]} """, kinetics = None, ) entry( - index = 23, + index = 11, label = "R5_DS", group = """ -1 *1 R!H u0 {2,S} {3,D} -2 *4 H u0 {1,S} -3 *5 Cd u0 {1,D} {4,S} -4 *6 R!H u0 {3,S} {5,S} -5 *2 C u0 {4,S} {6,[D,T]} -6 *3 [C,O,S2d] u0 px c0 {5,[D,T]} +1 *1 R!H u0 {2,S} {3,D} +2 *4 H u0 {1,S} +3 *5 Cd u0 {1,D} {4,S} +4 *6 R!H u0 {3,S} {5,S} +5 *2 C u0 {4,S} {6,[D,T]} +6 *3 [C,O,S2d] u0 c0 {5,[D,T]} """, kinetics = None, ) entry( - index = 26, + index = 12, label = "R5_ST", group = """ -1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} -3 *5 Ct u0 {1,S} {4,T} -4 *6 Ct u0 {3,T} {5,S} -5 *2 C u0 {4,S} {6,[D,T]} -6 *3 [C,O,S2d] u0 px c0 {5,[D,T]} +1 *1 R!H u0 {2,S} {3,S} +2 *4 H u0 {1,S} +3 *5 Ct u0 {1,S} {4,T} +4 *6 Ct u0 {3,T} {5,S} +5 *2 C u0 {4,S} {6,[D,T]} +6 *3 [C,O,S2d] u0 c0 {5,[D,T]} """, kinetics = None, ) entry( - index = 29, + index = 13, label = "R5_TS", group = """ -1 *1 R!H u0 {2,S} {3,T} -2 *4 H u0 {1,S} -3 *5 Ct u0 {1,T} {4,S} -4 *6 R!H u0 {3,S} {5,S} -5 *2 C u0 {4,S} {6,[D,T]} -6 *3 [C,O,S2d] u0 px c0 {5,[D,T]} +1 *1 R!H u0 {2,S} {3,T} +2 *4 H u0 {1,S} +3 *5 Ct u0 {1,T} {4,S} +4 *6 R!H u0 {3,S} {5,S} +5 *2 C u0 {4,S} {6,[D,T]} +6 *3 [C,O,S2d] u0 c0 {5,[D,T]} """, kinetics = None, ) entry( - index = 32, + index = 14, label = "R5_SB", group = """ -1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} -3 *5 Cb u0 {1,S} {4,B} -4 *6 Cb u0 {3,B} {5,S} -5 *2 C u0 {4,S} {6,[D,T]} -6 *3 [C,O,S2d] u0 px c0 {5,[D,T]} +1 *1 R!H u0 {2,S} {3,S} +2 *4 H u0 {1,S} +3 *5 Cb u0 {1,S} {4,B} +4 *6 Cb u0 {3,B} {5,S} +5 *2 C u0 {4,S} {6,[D,T]} +6 *3 [C,O,S2d] u0 c0 {5,[D,T]} """, kinetics = None, ) entry( - index = 35, + index = 15, label = "R5_BS", group = """ -1 *1 R!H u0 {2,S} {3,B} -2 *4 H u0 {1,S} -3 *5 Cb u0 {1,B} {4,S} -4 *6 R!H u0 {3,S} {5,S} -5 *2 C u0 {4,S} {6,[D,T]} -6 *3 [C,O,S2d] u0 px c0 {5,[D,T]} +1 *1 R!H u0 {2,S} {3,B} +2 *4 H u0 {1,S} +3 *5 Cb u0 {1,B} {4,S} +4 *6 R!H u0 {3,S} {5,S} +5 *2 C u0 {4,S} {6,[D,T]} +6 *3 [C,O,S2d] u0 c0 {5,[D,T]} """, kinetics = None, ) entry( - index = 38, + index = 16, label = "R6", group = "OR{R6_RSR, R6_SMS, R6_SBB, R6_BBS}", kinetics = None, ) entry( - index = 39, + index = 17, label = "R6_RSR", group = """ -1 *1 R!H u0 {2,S} {3,[S,D,T,B]} -2 *4 H u0 {1,S} -3 *5 R!H u0 {1,[S,D,T,B]} {4,S} -4 *6 R!H u0 {3,S} {5,[S,D,T,B]} -5 *7 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 C u0 {5,S} {7,[D,T]} -7 *3 [C,O,S2d] u0 px c0 {6,[D,T]} +1 *1 R!H u0 {2,S} {3,[S,D,T,B]} +2 *4 H u0 {1,S} +3 *5 R!H u0 {1,[S,D,T,B]} {4,S} +4 *6 R!H u0 {3,S} {5,[S,D,T,B]} +5 *7 R!H u0 {4,[S,D,T,B]} {6,S} +6 *2 C u0 {5,S} {7,[D,T]} +7 *3 [C,O,S2d] u0 c0 {6,[D,T]} """, kinetics = None, ) entry( - index = 40, + index = 18, label = "R6_SSR", group = """ -1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} -3 *5 R!H u0 {1,S} {4,S} -4 *6 R!H u0 {3,S} {5,[S,D,T,B]} -5 *7 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 C u0 {5,S} {7,[D,T]} -7 *3 [C,O,S2d] u0 px c0 {6,[D,T]} -""", - kinetics = None, -) - -entry( - index = 41, - label = "R6_SSS", - group = -""" -1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} -3 *5 R!H u0 {1,S} {4,S} -4 *6 R!H u0 {3,S} {5,S} -5 *7 R!H u0 {4,S} {6,S} -6 *2 C u0 {5,S} {7,[D,T]} -7 *3 [C,O,S2d] u0 px c0 {6,[D,T]} +1 *1 R!H u0 {2,S} {3,S} +2 *4 H u0 {1,S} +3 *5 R!H u0 {1,S} {4,S} +4 *6 R!H u0 {3,S} {5,[S,D,T,B]} +5 *7 R!H u0 {4,[S,D,T,B]} {6,S} +6 *2 C u0 {5,S} {7,[D,T]} +7 *3 [C,O,S2d] u0 c0 {6,[D,T]} """, kinetics = None, ) entry( - index = 44, + index = 19, label = "R6_SSM", group = """ @@ -297,45 +282,61 @@ 4 *6 [Cd,Ct,Cb] u0 {3,S} {5,[S,D,T,B]} 5 *7 [Cd,Ct,Cb] u0 {4,[S,D,T,B]} {6,S} 6 *2 C u0 {5,S} {7,[D,T]} -7 *3 [C,O,S2d] u0 px c0 {6,[D,T]} +7 *3 [C,O,S2d] u0 c0 {6,[D,T]} """, kinetics = None, ) entry( - index = 47, + index = 20, + label = "R6_SSS", + group = +""" +1 *1 R!H u0 {2,S} {3,S} +2 *4 H u0 {1,S} +3 *5 R!H u0 {1,S} {4,S} +4 *6 R!H u0 {3,S} {5,S} +5 *7 R!H u0 {4,S} {6,S} +6 *2 C u0 {5,S} {7,[D,T]} +7 *3 [C,O,S2d] u0 c0 {6,[D,T]} +""", + kinetics = None, +) + +entry( + index = 21, label = "R6_DSR", group = """ -1 *1 R!H u0 {2,S} {3,D} -2 *4 H u0 {1,S} -3 *5 Cd u0 {1,D} {4,S} -4 *6 R!H u0 {3,S} {5,[S,D,T,B]} -5 *7 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 C u0 {5,S} {7,[D,T]} -7 *3 [C,O,S2d] u0 px c0 {6,[D,T]} +1 *1 R!H u0 {2,S} {3,D} +2 *4 H u0 {1,S} +3 *5 Cd u0 {1,D} {4,S} +4 *6 R!H u0 {3,S} {5,[S,D,T,B]} +5 *7 R!H u0 {4,[S,D,T,B]} {6,S} +6 *2 C u0 {5,S} {7,[D,T]} +7 *3 [C,O,S2d] u0 c0 {6,[D,T]} """, kinetics = None, ) entry( - index = 48, + index = 22, label = "R6_DSS", group = """ -1 *1 R!H u0 {2,S} {3,D} -2 *4 H u0 {1,S} -3 *5 Cd u0 {1,D} {4,S} -4 *6 R!H u0 {3,S} {5,S} -5 *7 R!H u0 {4,S} {6,S} -6 *2 C u0 {5,S} {7,[D,T]} -7 *3 [C,O,S2d] u0 px c0 {6,[D,T]} +1 *1 R!H u0 {2,S} {3,D} +2 *4 H u0 {1,S} +3 *5 Cd u0 {1,D} {4,S} +4 *6 R!H u0 {3,S} {5,S} +5 *7 R!H u0 {4,S} {6,S} +6 *2 C u0 {5,S} {7,[D,T]} +7 *3 [C,O,S2d] u0 c0 {6,[D,T]} """, kinetics = None, ) entry( - index = 51, + index = 23, label = "R6_DSM", group = """ @@ -345,45 +346,45 @@ 4 *6 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} 5 *7 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} 6 *2 C u0 {5,S} {7,[D,T]} -7 *3 [C,O,S2d] u0 px c0 {6,[D,T]} +7 *3 [C,O,S2d] u0 c0 {6,[D,T]} """, kinetics = None, ) entry( - index = 54, + index = 24, label = "R6_TSR", group = """ -1 *1 R!H u0 {2,S} {3,T} -2 *4 H u0 {1,S} -3 *5 Ct u0 {1,T} {4,S} -4 *6 R!H u0 {3,S} {5,[S,D,T,B]} -5 *7 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 C u0 {5,S} {7,[D,T]} -7 *3 [C,O,S2d] u0 px c0 {6,[D,T]} +1 *1 R!H u0 {2,S} {3,T} +2 *4 H u0 {1,S} +3 *5 Ct u0 {1,T} {4,S} +4 *6 R!H u0 {3,S} {5,[S,D,T,B]} +5 *7 R!H u0 {4,[S,D,T,B]} {6,S} +6 *2 C u0 {5,S} {7,[D,T]} +7 *3 [C,O,S2d] u0 c0 {6,[D,T]} """, kinetics = None, ) entry( - index = 55, + index = 25, label = "R6_TSS", group = """ -1 *1 R!H u0 {2,S} {3,T} -2 *4 H u0 {1,S} -3 *5 Ct u0 {1,T} {4,S} -4 *6 R!H u0 {3,S} {5,S} -5 *7 R!H u0 {4,S} {6,S} -6 *2 C u0 {5,S} {7,[D,T]} -7 *3 [C,O,S2d] u0 px c0 {6,[D,T]} +1 *1 R!H u0 {2,S} {3,T} +2 *4 H u0 {1,S} +3 *5 Ct u0 {1,T} {4,S} +4 *6 R!H u0 {3,S} {5,S} +5 *7 R!H u0 {4,S} {6,S} +6 *2 C u0 {5,S} {7,[D,T]} +7 *3 [C,O,S2d] u0 c0 {6,[D,T]} """, kinetics = None, ) entry( - index = 58, + index = 26, label = "R6_TSM", group = """ @@ -393,45 +394,45 @@ 4 *6 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} 5 *7 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} 6 *2 C u0 {5,S} {7,[D,T]} -7 *3 [C,O,S2d] u0 px c0 {6,[D,T]} +7 *3 [C,O,S2d] u0 c0 {6,[D,T]} """, kinetics = None, ) entry( - index = 61, + index = 27, label = "R6_BSR", group = """ -1 *1 R!H u0 {2,S} {3,B} -2 *4 H u0 {1,S} -3 *5 Cb u0 {1,B} {4,S} -4 *6 R!H u0 {3,S} {5,[S,D,T,B]} -5 *7 R!H u0 {4,[S,D,T,B]} {6,S} -6 *2 C u0 {5,S} {7,[D,T]} -7 *3 [C,O,S2d] u0 px c0 {6,[D,T]} +1 *1 R!H u0 {2,S} {3,B} +2 *4 H u0 {1,S} +3 *5 Cb u0 {1,B} {4,S} +4 *6 R!H u0 {3,S} {5,[S,D,T,B]} +5 *7 R!H u0 {4,[S,D,T,B]} {6,S} +6 *2 C u0 {5,S} {7,[D,T]} +7 *3 [C,O,S2d] u0 c0 {6,[D,T]} """, kinetics = None, ) entry( - index = 62, + index = 28, label = "R6_BSS", group = """ -1 *1 R!H u0 {2,S} {3,B} -2 *4 H u0 {1,S} -3 *5 Cb u0 {1,B} {4,S} -4 *6 R!H u0 {3,S} {5,S} -5 *7 R!H u0 {4,S} {6,S} -6 *2 C u0 {5,S} {7,[D,T]} -7 *3 [C,O,S2d] u0 px c0 {6,[D,T]} +1 *1 R!H u0 {2,S} {3,B} +2 *4 H u0 {1,S} +3 *5 Cb u0 {1,B} {4,S} +4 *6 R!H u0 {3,S} {5,S} +5 *7 R!H u0 {4,S} {6,S} +6 *2 C u0 {5,S} {7,[D,T]} +7 *3 [C,O,S2d] u0 c0 {6,[D,T]} """, kinetics = None, ) entry( - index = 65, + index = 29, label = "R6_BSM", group = """ @@ -441,13 +442,13 @@ 4 *6 [Cd,Ct,Cb] u0 {3,S} {5,[D,T,B]} 5 *7 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} 6 *2 C u0 {5,S} {7,[D,T]} -7 *3 [C,O,S2d] u0 px c0 {6,[D,T]} +7 *3 [C,O,S2d] u0 c0 {6,[D,T]} """, kinetics = None, ) entry( - index = 68, + index = 30, label = "R6_SMS", group = """ @@ -457,103 +458,103 @@ 4 *6 [Cd,Ct,Cb] u0 {3,[D,T,B]} {5,S} 5 *7 R!H u0 {4,S} {6,S} 6 *2 C u0 {5,S} {7,[D,T]} -7 *3 [C,O,S2d] u0 px c0 {6,[D,T]} +7 *3 [C,O,S2d] u0 c0 {6,[D,T]} """, kinetics = None, ) entry( - index = 71, + index = 31, label = "R6_SBB", group = """ -1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} -3 *5 Cb u0 {1,S} {4,B} -4 *6 Cbf u0 {3,B} {5,B} -5 *7 Cb u0 {4,B} {6,S} -6 *2 C u0 {5,S} {7,[D,T]} -7 *3 [C,O,S2d] u0 px c0 {6,[D,T]} +1 *1 R!H u0 {2,S} {3,S} +2 *4 H u0 {1,S} +3 *5 Cb u0 {1,S} {4,B} +4 *6 Cbf u0 {3,B} {5,B} +5 *7 Cb u0 {4,B} {6,S} +6 *2 C u0 {5,S} {7,[D,T]} +7 *3 [C,O,S2d] u0 c0 {6,[D,T]} """, kinetics = None, ) entry( - index = 74, + index = 32, label = "R6_BBS", group = """ -1 *1 R!H u0 {2,S} {3,B} -2 *4 H u0 {1,S} -3 *5 Cbf u0 {1,B} {4,B} -4 *6 Cb u0 {3,B} {5,S} -5 *7 R!H u0 {4,S} {6,S} -6 *2 C u0 {5,S} {7,[D,T]} -7 *3 [C,O,S2d] u0 px c0 {6,[D,T]} +1 *1 R!H u0 {2,S} {3,B} +2 *4 H u0 {1,S} +3 *5 Cbf u0 {1,B} {4,B} +4 *6 Cb u0 {3,B} {5,S} +5 *7 R!H u0 {4,S} {6,S} +6 *2 C u0 {5,S} {7,[D,T]} +7 *3 [C,O,S2d] u0 c0 {6,[D,T]} """, kinetics = None, ) entry( - index = 77, + index = 33, label = "R7", group = "OR{R7_RSSR, R7_RSMS, R7_SMSR, R7_BBSR, R7_RSBB, R7_SBBS}", kinetics = None, ) entry( - index = 78, + index = 34, label = "R7_RSSR", group = """ -1 *1 R!H u0 {2,S} {3,[S,D,T,B]} -2 *4 H u0 {1,S} -3 *5 R!H u0 {1,[S,D,T,B]} {4,S} -4 *6 R!H u0 {3,S} {5,S} -5 *8 R!H u0 {4,S} {6,[S,D,T,B]} -6 *7 R!H u0 {5,[S,D,T,B]} {7,S} -7 *2 C u0 {6,S} {8,[D,T]} -8 *3 [C,O,S2d] u0 px c0 {7,[D,T]} +1 *1 R!H u0 {2,S} {3,[S,D,T,B]} +2 *4 H u0 {1,S} +3 *5 R!H u0 {1,[S,D,T,B]} {4,S} +4 *6 R!H u0 {3,S} {5,S} +5 *8 R!H u0 {4,S} {6,[S,D,T,B]} +6 *7 R!H u0 {5,[S,D,T,B]} {7,S} +7 *2 C u0 {6,S} {8,[D,T]} +8 *3 [C,O,S2d] u0 c0 {7,[D,T]} """, kinetics = None, ) entry( - index = 79, + index = 35, label = "R7_SSSR", group = """ -1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} -3 *5 R!H u0 {1,S} {4,S} -4 *6 R!H u0 {3,S} {5,S} -5 *8 R!H u0 {4,S} {6,[S,D,T,B]} -6 *7 R!H u0 {5,[S,D,T,B]} {7,S} -7 *2 C u0 {6,S} {8,[D,T]} -8 *3 [C,O,S2d] u0 px c0 {7,[D,T]} +1 *1 R!H u0 {2,S} {3,S} +2 *4 H u0 {1,S} +3 *5 R!H u0 {1,S} {4,S} +4 *6 R!H u0 {3,S} {5,S} +5 *8 R!H u0 {4,S} {6,[S,D,T,B]} +6 *7 R!H u0 {5,[S,D,T,B]} {7,S} +7 *2 C u0 {6,S} {8,[D,T]} +8 *3 [C,O,S2d] u0 c0 {7,[D,T]} """, kinetics = None, ) entry( - index = 80, + index = 36, label = "R7_SSSS", group = """ -1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} -3 *5 R!H u0 {1,S} {4,S} -4 *6 R!H u0 {3,S} {5,S} -5 *8 R!H u0 {4,S} {6,S} -6 *7 R!H u0 {5,S} {7,S} -7 *2 C u0 {6,S} {8,[D,T]} -8 *3 [C,O,S2d] u0 px c0 {7,[D,T]} +1 *1 R!H u0 {2,S} {3,S} +2 *4 H u0 {1,S} +3 *5 R!H u0 {1,S} {4,S} +4 *6 R!H u0 {3,S} {5,S} +5 *8 R!H u0 {4,S} {6,S} +6 *7 R!H u0 {5,S} {7,S} +7 *2 C u0 {6,S} {8,[D,T]} +8 *3 [C,O,S2d] u0 c0 {7,[D,T]} """, kinetics = None, ) entry( - index = 83, + index = 37, label = "R7_SSSM", group = """ @@ -564,47 +565,47 @@ 5 *8 [Cd,Ct,Cb] u0 {4,S} {6,[D,T,B]} 6 *7 [Cd,Ct,Cb] u0 {5,[D,T,B]} {7,S} 7 *2 C u0 {6,S} {8,[D,T]} -8 *3 [C,O,S2d] u0 px c0 {7,[D,T]} +8 *3 [C,O,S2d] u0 c0 {7,[D,T]} """, kinetics = None, ) entry( - index = 86, + index = 38, label = "R7_DSSR", group = """ -1 *1 R!H u0 {2,S} {3,D} -2 *4 H u0 {1,S} -3 *5 Cd u0 {1,D} {4,S} -4 *6 R!H u0 {3,S} {5,S} -5 *8 R!H u0 {4,S} {6,[S,D,T,B]} -6 *7 R!H u0 {5,[S,D,T,B]} {7,S} -7 *2 C u0 {6,S} {8,[D,T]} -8 *3 [C,O,S2d] u0 px c0 {7,[D,T]} +1 *1 R!H u0 {2,S} {3,D} +2 *4 H u0 {1,S} +3 *5 Cd u0 {1,D} {4,S} +4 *6 R!H u0 {3,S} {5,S} +5 *8 R!H u0 {4,S} {6,[S,D,T,B]} +6 *7 R!H u0 {5,[S,D,T,B]} {7,S} +7 *2 C u0 {6,S} {8,[D,T]} +8 *3 [C,O,S2d] u0 c0 {7,[D,T]} """, kinetics = None, ) entry( - index = 87, + index = 39, label = "R7_DSSS", group = """ -1 *1 R!H u0 {2,S} {3,D} -2 *4 H u0 {1,S} -3 *5 Cd u0 {1,D} {4,S} -4 *6 R!H u0 {3,S} {5,S} -5 *8 R!H u0 {4,S} {6,S} -6 *7 R!H u0 {5,S} {7,S} -7 *2 C u0 {6,S} {8,[D,T]} -8 *3 [C,O,S2d] u0 px c0 {7,[D,T]} +1 *1 R!H u0 {2,S} {3,D} +2 *4 H u0 {1,S} +3 *5 Cd u0 {1,D} {4,S} +4 *6 R!H u0 {3,S} {5,S} +5 *8 R!H u0 {4,S} {6,S} +6 *7 R!H u0 {5,S} {7,S} +7 *2 C u0 {6,S} {8,[D,T]} +8 *3 [C,O,S2d] u0 c0 {7,[D,T]} """, kinetics = None, ) entry( - index = 90, + index = 40, label = "R7_DSSM", group = """ @@ -615,47 +616,47 @@ 5 *8 [Cd,Ct,Cb] u0 {4,S} {6,[D,T,B]} 6 *7 [Cd,Ct,Cb] u0 {5,[D,T,B]} {7,S} 7 *2 C u0 {6,S} {8,[D,T]} -8 *3 [C,O,S2d] u0 px c0 {7,[D,T]} +8 *3 [C,O,S2d] u0 c0 {7,[D,T]} """, kinetics = None, ) entry( - index = 93, + index = 41, label = "R7_TSSR", group = """ -1 *1 R!H u0 {2,S} {3,T} -2 *4 H u0 {1,S} -3 *5 Ct u0 {1,T} {4,S} -4 *6 R!H u0 {3,S} {5,S} -5 *8 R!H u0 {4,S} {6,[S,D,T,B]} -6 *7 R!H u0 {5,[S,D,T,B]} {7,S} -7 *2 C u0 {6,S} {8,[D,T]} -8 *3 [C,O,S2d] u0 px c0 {7,[D,T]} +1 *1 R!H u0 {2,S} {3,T} +2 *4 H u0 {1,S} +3 *5 Ct u0 {1,T} {4,S} +4 *6 R!H u0 {3,S} {5,S} +5 *8 R!H u0 {4,S} {6,[S,D,T,B]} +6 *7 R!H u0 {5,[S,D,T,B]} {7,S} +7 *2 C u0 {6,S} {8,[D,T]} +8 *3 [C,O,S2d] u0 c0 {7,[D,T]} """, kinetics = None, ) entry( - index = 94, + index = 42, label = "R7_TSSS", group = """ -1 *1 R!H u0 {2,S} {3,T} -2 *4 H u0 {1,S} -3 *5 Ct u0 {1,T} {4,S} -4 *6 R!H u0 {3,S} {5,S} -5 *8 R!H u0 {4,S} {6,S} -6 *7 R!H u0 {5,S} {7,S} -7 *2 C u0 {6,S} {8,[D,T]} -8 *3 [C,O,S2d] u0 px c0 {7,[D,T]} +1 *1 R!H u0 {2,S} {3,T} +2 *4 H u0 {1,S} +3 *5 Ct u0 {1,T} {4,S} +4 *6 R!H u0 {3,S} {5,S} +5 *8 R!H u0 {4,S} {6,S} +6 *7 R!H u0 {5,S} {7,S} +7 *2 C u0 {6,S} {8,[D,T]} +8 *3 [C,O,S2d] u0 c0 {7,[D,T]} """, kinetics = None, ) entry( - index = 97, + index = 43, label = "R7_TSSM", group = """ @@ -666,47 +667,47 @@ 5 *8 [Cd,Ct,Cb] u0 {4,S} {6,[D,T,B]} 6 *7 [Cd,Ct,Cb] u0 {5,[D,T,B]} {7,S} 7 *2 C u0 {6,S} {8,[D,T]} -8 *3 [C,O,S2d] u0 px c0 {7,[D,T]} +8 *3 [C,O,S2d] u0 c0 {7,[D,T]} """, kinetics = None, ) entry( - index = 197, + index = 44, label = "R7_BSSR", group = """ -1 *1 R!H u0 {2,S} {3,B} -2 *4 H u0 {1,S} -3 *5 Cb u0 {1,B} {4,S} -4 *6 R!H u0 {3,S} {5,S} -5 *8 R!H u0 {4,S} {6,[S,D,T,B]} -6 *7 R!H u0 {5,[S,D,T,B]} {7,S} -7 *2 C u0 {6,S} {8,[D,T]} -8 *3 [C,O,S2d] u0 px c0 {7,[D,T]} +1 *1 R!H u0 {2,S} {3,B} +2 *4 H u0 {1,S} +3 *5 Cb u0 {1,B} {4,S} +4 *6 R!H u0 {3,S} {5,S} +5 *8 R!H u0 {4,S} {6,[S,D,T,B]} +6 *7 R!H u0 {5,[S,D,T,B]} {7,S} +7 *2 C u0 {6,S} {8,[D,T]} +8 *3 [C,O,S2d] u0 c0 {7,[D,T]} """, kinetics = None, ) entry( - index = 196, + index = 45, label = "R7_BSSS", group = """ -1 *1 R!H u0 {2,S} {3,B} -2 *4 H u0 {1,S} -3 *5 Cb u0 {1,B} {4,S} -4 *6 R!H u0 {3,S} {5,S} -5 *8 R!H u0 {4,S} {6,S} -6 *7 R!H u0 {5,S} {7,S} -7 *2 C u0 {6,S} {8,[D,T]} -8 *3 [C,O,S2d] u0 px c0 {7,[D,T]} +1 *1 R!H u0 {2,S} {3,B} +2 *4 H u0 {1,S} +3 *5 Cb u0 {1,B} {4,S} +4 *6 R!H u0 {3,S} {5,S} +5 *8 R!H u0 {4,S} {6,S} +6 *7 R!H u0 {5,S} {7,S} +7 *2 C u0 {6,S} {8,[D,T]} +8 *3 [C,O,S2d] u0 c0 {7,[D,T]} """, kinetics = None, ) entry( - index = 103, + index = 46, label = "R7_BSSM", group = """ @@ -717,13 +718,13 @@ 5 *8 [Cd,Ct,Cb] u0 {4,S} {6,[D,T,B]} 6 *7 [Cd,Ct,Cb] u0 {5,[D,T,B]} {7,S} 7 *2 C u0 {6,S} {8,[D,T]} -8 *3 [C,O,S2d] u0 px c0 {7,[D,T]} +8 *3 [C,O,S2d] u0 c0 {7,[D,T]} """, kinetics = None, ) entry( - index = 106, + index = 47, label = "R7_RSMS", group = """ @@ -734,13 +735,13 @@ 5 *8 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} 6 *7 R!H u0 {5,S} {7,S} 7 *2 C u0 {6,S} {8,[D,T]} -8 *3 [C,O,S2d] u0 px c0 {7,[D,T]} +8 *3 [C,O,S2d] u0 c0 {7,[D,T]} """, kinetics = None, ) entry( - index = 107, + index = 48, label = "R7_SSMS", group = """ @@ -751,13 +752,13 @@ 5 *8 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} 6 *7 R!H u0 {5,S} {7,S} 7 *2 C u0 {6,S} {8,[D,T]} -8 *3 [C,O,S2d] u0 px c0 {7,[D,T]} +8 *3 [C,O,S2d] u0 c0 {7,[D,T]} """, kinetics = None, ) entry( - index = 110, + index = 49, label = "R7_DSMS", group = """ @@ -768,13 +769,13 @@ 5 *8 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} 6 *7 R!H u0 {5,S} {7,S} 7 *2 C u0 {6,S} {8,[D,T]} -8 *3 [C,O,S2d] u0 px c0 {7,[D,T]} +8 *3 [C,O,S2d] u0 c0 {7,[D,T]} """, kinetics = None, ) entry( - index = 113, + index = 50, label = "R7_TSMS", group = """ @@ -785,13 +786,13 @@ 5 *8 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} 6 *7 R!H u0 {5,S} {7,S} 7 *2 C u0 {6,S} {8,[D,T]} -8 *3 [C,O,S2d] u0 px c0 {7,[D,T]} +8 *3 [C,O,S2d] u0 c0 {7,[D,T]} """, kinetics = None, ) entry( - index = 116, + index = 51, label = "R7_BSMS", group = """ @@ -802,13 +803,13 @@ 5 *8 [Cd,Ct,Cb] u0 {4,[D,T,B]} {6,S} 6 *7 R!H u0 {5,S} {7,S} 7 *2 C u0 {6,S} {8,[D,T]} -8 *3 [C,O,S2d] u0 px c0 {7,[D,T]} +8 *3 [C,O,S2d] u0 c0 {7,[D,T]} """, kinetics = None, ) entry( - index = 119, + index = 52, label = "R7_SMSR", group = """ @@ -819,13 +820,13 @@ 5 *8 R!H u0 {4,S} {6,[S,D,T,B]} 6 *7 R!H u0 {5,[S,D,T,B]} {7,S} 7 *2 C u0 {6,S} {8,[D,T]} -8 *3 [C,O,S2d] u0 px c0 {7,[D,T]} +8 *3 [C,O,S2d] u0 c0 {7,[D,T]} """, kinetics = None, ) entry( - index = 120, + index = 53, label = "R7_SMSS", group = """ @@ -836,13 +837,13 @@ 5 *8 R!H u0 {4,S} {6,S} 6 *7 R!H u0 {5,S} {7,S} 7 *2 C u0 {6,S} {8,[D,T]} -8 *3 [C,O,S2d] u0 px c0 {7,[D,T]} +8 *3 [C,O,S2d] u0 c0 {7,[D,T]} """, kinetics = None, ) entry( - index = 123, + index = 54, label = "R7_SMSM", group = """ @@ -853,47 +854,47 @@ 5 *8 [Cd,Ct,Cb] u0 {4,S} {6,[D,T,B]} 6 *7 [Cd,Ct,Cb] u0 {5,[D,T,B]} {7,S} 7 *2 C u0 {6,S} {8,[D,T]} -8 *3 [C,O,S2d] u0 px c0 {7,[D,T]} +8 *3 [C,O,S2d] u0 c0 {7,[D,T]} """, kinetics = None, ) entry( - index = 126, + index = 55, label = "R7_BBSR", group = """ -1 *1 R!H u0 {2,S} {3,B} -2 *4 H u0 {1,S} -3 *5 Cbf u0 {1,B} {4,B} -4 *6 Cb u0 {3,B} {5,S} -5 *8 R!H u0 {4,S} {6,[S,D,T,B]} -6 *7 R!H u0 {5,[S,D,T,B]} {7,S} -7 *2 C u0 {6,S} {8,[D,T]} -8 *3 [C,O,S2d] u0 px c0 {7,[D,T]} +1 *1 R!H u0 {2,S} {3,B} +2 *4 H u0 {1,S} +3 *5 Cbf u0 {1,B} {4,B} +4 *6 Cb u0 {3,B} {5,S} +5 *8 R!H u0 {4,S} {6,[S,D,T,B]} +6 *7 R!H u0 {5,[S,D,T,B]} {7,S} +7 *2 C u0 {6,S} {8,[D,T]} +8 *3 [C,O,S2d] u0 c0 {7,[D,T]} """, kinetics = None, ) entry( - index = 127, + index = 56, label = "R7_BBSS", group = """ -1 *1 R!H u0 {2,S} {3,B} -2 *4 H u0 {1,S} -3 *5 Cbf u0 {1,B} {4,B} -4 *6 Cb u0 {3,B} {5,S} -5 *8 R!H u0 {4,S} {6,S} -6 *7 R!H u0 {5,S} {7,S} -7 *2 C u0 {6,S} {8,[D,T]} -8 *3 [C,O,S2d] u0 px c0 {7,[D,T]} +1 *1 R!H u0 {2,S} {3,B} +2 *4 H u0 {1,S} +3 *5 Cbf u0 {1,B} {4,B} +4 *6 Cb u0 {3,B} {5,S} +5 *8 R!H u0 {4,S} {6,S} +6 *7 R!H u0 {5,S} {7,S} +7 *2 C u0 {6,S} {8,[D,T]} +8 *3 [C,O,S2d] u0 c0 {7,[D,T]} """, kinetics = None, ) entry( - index = 130, + index = 57, label = "R7_BBSM", group = """ @@ -904,131 +905,131 @@ 5 *8 [Cd,Ct,Cb] u0 {4,S} {6,[D,T,B]} 6 *7 [Cd,Ct,Cb] u0 {5,[D,T,B]} {7,S} 7 *2 C u0 {6,S} {8,[D,T]} -8 *3 [C,O,S2d] u0 px c0 {7,[D,T]} +8 *3 [C,O,S2d] u0 c0 {7,[D,T]} """, kinetics = None, ) entry( - index = 133, + index = 58, label = "R7_RSBB", group = """ -1 *1 R!H u0 {2,S} {3,[S,D,T,B]} -2 *4 H u0 {1,S} -3 *5 R!H u0 {1,[S,D,T,B]} {4,S} -4 *6 Cb u0 {3,S} {5,B} -5 *8 Cbf u0 {4,B} {6,B} -6 *7 Cb u0 {5,B} {7,S} -7 *2 C u0 {6,S} {8,[D,T]} -8 *3 [C,O,S2d] u0 px c0 {7,[D,T]} +1 *1 R!H u0 {2,S} {3,[S,D,T,B]} +2 *4 H u0 {1,S} +3 *5 R!H u0 {1,[S,D,T,B]} {4,S} +4 *6 Cb u0 {3,S} {5,B} +5 *8 Cbf u0 {4,B} {6,B} +6 *7 Cb u0 {5,B} {7,S} +7 *2 C u0 {6,S} {8,[D,T]} +8 *3 [C,O,S2d] u0 c0 {7,[D,T]} """, kinetics = None, ) entry( - index = 134, + index = 59, label = "R7_SSBB", group = """ -1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} -3 *5 R!H u0 {1,S} {4,S} -4 *6 Cb u0 {3,S} {5,B} -5 *8 Cbf u0 {4,B} {6,B} -6 *7 Cb u0 {5,B} {7,S} -7 *2 C u0 {6,S} {8,[D,T]} -8 *3 [C,O,S2d] u0 px c0 {7,[D,T]} +1 *1 R!H u0 {2,S} {3,S} +2 *4 H u0 {1,S} +3 *5 R!H u0 {1,S} {4,S} +4 *6 Cb u0 {3,S} {5,B} +5 *8 Cbf u0 {4,B} {6,B} +6 *7 Cb u0 {5,B} {7,S} +7 *2 C u0 {6,S} {8,[D,T]} +8 *3 [C,O,S2d] u0 c0 {7,[D,T]} """, kinetics = None, ) entry( - index = 137, + index = 60, label = "R7_DSBB", group = """ -1 *1 R!H u0 {2,S} {3,D} -2 *4 H u0 {1,S} -3 *5 Cd u0 {1,D} {4,S} -4 *6 Cb u0 {3,S} {5,B} -5 *8 Cbf u0 {4,B} {6,B} -6 *7 Cb u0 {5,B} {7,S} -7 *2 C u0 {6,S} {8,[D,T]} -8 *3 [C,O,S2d] u0 px c0 {7,[D,T]} +1 *1 R!H u0 {2,S} {3,D} +2 *4 H u0 {1,S} +3 *5 Cd u0 {1,D} {4,S} +4 *6 Cb u0 {3,S} {5,B} +5 *8 Cbf u0 {4,B} {6,B} +6 *7 Cb u0 {5,B} {7,S} +7 *2 C u0 {6,S} {8,[D,T]} +8 *3 [C,O,S2d] u0 c0 {7,[D,T]} """, kinetics = None, ) entry( - index = 140, + index = 61, label = "R7_TSBB", group = """ -1 *1 R!H u0 {2,S} {3,T} -2 *4 H u0 {1,S} -3 *5 Ct u0 {1,T} {4,S} -4 *6 Cb u0 {3,S} {5,B} -5 *8 Cbf u0 {4,B} {6,B} -6 *7 Cb u0 {5,B} {7,S} -7 *2 C u0 {6,S} {8,[D,T]} -8 *3 [C,O,S2d] u0 px c0 {7,[D,T]} +1 *1 R!H u0 {2,S} {3,T} +2 *4 H u0 {1,S} +3 *5 Ct u0 {1,T} {4,S} +4 *6 Cb u0 {3,S} {5,B} +5 *8 Cbf u0 {4,B} {6,B} +6 *7 Cb u0 {5,B} {7,S} +7 *2 C u0 {6,S} {8,[D,T]} +8 *3 [C,O,S2d] u0 c0 {7,[D,T]} """, kinetics = None, ) entry( - index = 143, + index = 62, label = "R7_BSBB", group = """ -1 *1 R!H u0 {2,S} {3,B} -2 *4 H u0 {1,S} -3 *5 Cb u0 {1,B} {4,S} -4 *6 Cb u0 {3,S} {5,B} -5 *8 Cbf u0 {4,B} {6,B} -6 *7 Cb u0 {5,B} {7,S} -7 *2 C u0 {6,S} {8,[D,T]} -8 *3 [C,O,S2d] u0 px c0 {7,[D,T]} +1 *1 R!H u0 {2,S} {3,B} +2 *4 H u0 {1,S} +3 *5 Cb u0 {1,B} {4,S} +4 *6 Cb u0 {3,S} {5,B} +5 *8 Cbf u0 {4,B} {6,B} +6 *7 Cb u0 {5,B} {7,S} +7 *2 C u0 {6,S} {8,[D,T]} +8 *3 [C,O,S2d] u0 c0 {7,[D,T]} """, kinetics = None, ) entry( - index = 146, + index = 63, label = "R7_SBBS", group = """ -1 *1 R!H u0 {2,S} {3,S} -2 *4 H u0 {1,S} -3 *5 Cb u0 {1,S} {4,B} -4 *6 Cbf u0 {3,B} {5,B} -5 *8 Cb u0 {4,B} {6,S} -6 *7 R!H u0 {5,S} {7,S} -7 *2 C u0 {6,S} {8,[D,T]} -8 *3 [C,O,S2d] u0 px c0 {7,[D,T]} +1 *1 R!H u0 {2,S} {3,S} +2 *4 H u0 {1,S} +3 *5 Cb u0 {1,S} {4,B} +4 *6 Cbf u0 {3,B} {5,B} +5 *8 Cb u0 {4,B} {6,S} +6 *7 R!H u0 {5,S} {7,S} +7 *2 C u0 {6,S} {8,[D,T]} +8 *3 [C,O,S2d] u0 c0 {7,[D,T]} """, kinetics = None, ) entry( - index = 196, + index = 64, label = "doublebond_intra", group = """ 1 *2 Cd u0 {2,D} -2 *3 Cd u0 px c0 {1,D} +2 *3 Cd u0 c0 {1,D} """, kinetics = None, ) entry( - index = 149, + index = 65, label = "doublebond_intra_2H", group = """ 1 *2 Cd u0 {2,D} -2 *3 Cd u0 px c0 {1,D} {3,S} {4,S} +2 *3 Cd u0 c0 {1,D} {3,S} {4,S} 3 H u0 {2,S} 4 H u0 {2,S} """, @@ -1036,26 +1037,26 @@ ) entry( - index = 150, - label = "doublebond_intra_2H_pri", + index = 66, + label = "doublebond_intra_2H_secDe", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} -3 H u0 {1,S} -4 H u0 {2,S} -5 H u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 H u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) entry( - index = 151, + index = 67, label = "doublebond_intra_2H_secNd", group = """ 1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} 3 [Cs,O,S2s] u0 {1,S} 4 H u0 {2,S} 5 H u0 {2,S} @@ -1064,44 +1065,44 @@ ) entry( - index = 152, - label = "doublebond_intra_2H_secDe", + index = 68, + label = "doublebond_intra_2H_pri", group = """ -1 *2 Cd u0 {2,D} {3,S} -2 *3 Cd u0 px c0 {1,D} {4,S} {5,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 H u0 {2,S} -5 H u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} +2 *3 Cd u0 c0 {1,D} {4,S} {5,S} +3 H u0 {1,S} +4 H u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) entry( - index = 172, + index = 69, label = "triplebond_intra", group = """ 1 *2 Ct u0 {2,T} -2 *3 Ct u0 px c0 {1,T} +2 *3 Ct u0 c0 {1,T} """, kinetics = None, ) entry( - index = 173, + index = 70, label = "triplebond_intra_H", group = """ 1 *2 Ct u0 {2,T} -2 *3 Ct u0 px c0 {1,T} {3,S} +2 *3 Ct u0 c0 {1,T} {3,S} 3 H u0 {2,S} """, kinetics = None, ) entry( - index = 176, + index = 71, label = "double_bond_intra", group = """ @@ -1112,43 +1113,43 @@ ) entry( - index = 177, - label = "double_bond_intra_H", + index = 72, + label = "double_bond_intra_De", group = """ -1 *2 CO u0 {2,D} {3,S} -2 *3 O2d u0 p2 c0 {1,D} -3 H u0 {1,S} +1 *2 CO u0 {2,D} {3,S} +2 *3 O2d u0 p2 c0 {1,D} +3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( - index = 178, + index = 73, label = "double_bond_intra_Nd", group = """ 1 *2 CO u0 {2,D} {3,S} 2 *3 O2d u0 p2 c0 {1,D} -3 [Cs,O,S2s] u0 px c0 {1,S} +3 [Cs,O,S2s] u0 c0 {1,S} """, kinetics = None, ) entry( - index = 179, - label = "double_bond_intra_De", + index = 74, + label = "double_bond_intra_H", group = """ -1 *2 CO u0 {2,D} {3,S} -2 *3 O2d u0 p2 c0 {1,D} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *2 CO u0 {2,D} {3,S} +2 *3 O2d u0 p2 c0 {1,D} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 200, + index = 75, label = "double_bond_intraS", group = """ @@ -1159,95 +1160,95 @@ ) entry( - index = 180, + index = 76, label = "radadd_intra_cs", group = """ 1 *1 Cs u0 {2,S} -2 *4 H u0 {1,S} +2 *4 H u0 {1,S} """, kinetics = None, ) entry( - index = 181, - label = "radadd_intra_cs2H", + index = 77, + label = "radadd_intra_csNdNd", group = """ -1 *1 Cs u0 {2,S} {3,S} -2 *4 H u0 {1,S} -3 H u0 {1,S} +1 *1 Cs u0 {2,S} {3,S} {4,S} +2 *4 H u0 {1,S} +3 [Cs,O,S2s] u0 {1,S} +4 [Cs,O,S2s] u0 {1,S} """, kinetics = None, ) entry( - index = 182, - label = "radadd_intra_csHHNd", + index = 78, + label = "radadd_intra_csNdDe", group = """ -1 *1 Cs u0 {2,S} {3,S} {4,S} -2 *4 H u0 {1,S} -3 [Cs,O,S2s] u0 {1,S} -4 H u0 {1,S} +1 *1 Cs u0 {2,S} {3,S} {4,S} +2 *4 H u0 {1,S} +3 [Cs,O,S2s] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( - index = 183, - label = "radadd_intra_csHHDe", + index = 79, + label = "radadd_intra_csDeDe", group = """ 1 *1 Cs u0 {2,S} {3,S} {4,S} 2 *4 H u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( - index = 184, - label = "radadd_intra_csNdNd", + index = 80, + label = "radadd_intra_cs2H", group = """ -1 *1 Cs u0 {2,S} {3,S} {4,S} -2 *4 H u0 {1,S} -3 [Cs,O,S2s] u0 {1,S} -4 [Cs,O,S2s] u0 {1,S} +1 *1 Cs u0 {2,S} {3,S} +2 *4 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 185, - label = "radadd_intra_csNdDe", + index = 81, + label = "radadd_intra_csHHNd", group = """ -1 *1 Cs u0 {2,S} {3,S} {4,S} -2 *4 H u0 {1,S} -3 [Cs,O,S2s] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *1 Cs u0 {2,S} {3,S} {4,S} +2 *4 H u0 {1,S} +3 [Cs,O,S2s] u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 186, - label = "radadd_intra_csDeDe", + index = 82, + label = "radadd_intra_csHHDe", group = """ 1 *1 Cs u0 {2,S} {3,S} {4,S} 2 *4 H u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 187, + index = 83, label = "radadd_intra_O", group = """ @@ -1258,18 +1259,18 @@ ) entry( - index = 188, + index = 84, label = "radadd_intra_Cb", group = """ 1 *1 Cb u0 {2,S} -2 *4 H u0 {1,S} +2 *4 H u0 {1,S} """, kinetics = None, ) entry( - index = 189, + index = 85, label = "radadd_intra_cdsingle", group = """ @@ -1281,7 +1282,7 @@ ) entry( - index = 190, + index = 86, label = "radadd_intra_cdsingleH", group = """ @@ -1293,7 +1294,7 @@ ) entry( - index = 191, + index = 87, label = "radadd_intra_cdsingleNd", group = """ @@ -1305,7 +1306,7 @@ ) entry( - index = 192, + index = 88, label = "radadd_intra_cdsingleDe", group = """ @@ -1317,7 +1318,7 @@ ) entry( - index = 193, + index = 89, label = "radadd_intra_cddouble", group = """ @@ -1329,7 +1330,7 @@ ) entry( - index = 194, + index = 90, label = "radadd_intra_CO", group = """ @@ -1341,7 +1342,7 @@ ) entry( - index = 195, + index = 91, label = "radadd_intra_Ct", group = """ From 74f070c83f0b4d694e36af0459c394339bab552d Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Thu, 14 Jun 2018 15:09:49 -0400 Subject: [PATCH 158/203] rank update intra_substitutionCS_cyclization --- .../groups.py | 399 +++++++++--------- 1 file changed, 197 insertions(+), 202 deletions(-) diff --git a/input/kinetics/families/intra_substitutionCS_cyclization/groups.py b/input/kinetics/families/intra_substitutionCS_cyclization/groups.py index 9d58b8bbca..3adbba0724 100644 --- a/input/kinetics/families/intra_substitutionCS_cyclization/groups.py +++ b/input/kinetics/families/intra_substitutionCS_cyclization/groups.py @@ -11,6 +11,7 @@ reverse = "Ring_Opening_bySradical" +reversible = True recipe(actions=[ ['BREAK_BOND', '*1', 1, '*2'], ['FORM_BOND', '*1', 1, '*3'], @@ -21,14 +22,14 @@ boundaryAtoms = ["*1", "*3"] entry( - index = 1, + index = 0, label = "XSYJ", group = "OR{XSR3J, XSR4J, XSR5J, XSR6J, XSR7J}", kinetics = None, ) entry( - index = 2, + index = 1, label = "YJ", group = """ @@ -49,18 +50,6 @@ entry( index = 3, - label = "Cs-RR", - group = -""" -1 *1 Cs u0 {2,S} {3,S} -2 R u0 {1,S} -3 R u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 4, label = "S", group = """ @@ -70,7 +59,7 @@ ) entry( - index = 5, + index = 4, label = "XSR3J", group = """ @@ -83,9 +72,9 @@ ) entry( - index = 6, + index = 5, label = "XSR3J_S", - group = + group = """ 1 *3 R!H u1 {2,S} 2 *4 R!H u0 {1,S} {3,S} @@ -96,9 +85,9 @@ ) entry( - index = 7, + index = 6, label = "XSR3J_D", - group = + group = """ 1 *3 R!H u1 {2,D} 2 *4 R!H u0 {1,D} {3,S} @@ -109,9 +98,9 @@ ) entry( - index = 8, + index = 7, label = "XSR4J", - group = + group = """ 1 *3 R!H u1 {2,[S,D]} 2 *5 R!H u0 {1,[S,D]} {3,[S,D]} @@ -123,9 +112,9 @@ ) entry( - index = 9, + index = 8, label = "XSR4J_SS", - group = + group = """ 1 *3 R!H u1 {2,S} 2 *5 R!H u0 {1,S} {3,S} @@ -137,9 +126,9 @@ ) entry( - index = 10, + index = 9, label = "XSR4J_SD", - group = + group = """ 1 *3 R!H u1 {2,D} 2 *5 R!H u0 {1,D} {3,S} @@ -151,9 +140,9 @@ ) entry( - index = 11, + index = 10, label = "XSR4J_DS", - group = + group = """ 1 *3 R!H u1 {2,S} 2 *5 R!H u0 {1,S} {3,D} @@ -165,9 +154,9 @@ ) entry( - index = 12, + index = 11, label = "XSR4J_DD", - group = + group = """ 1 *3 R!H u1 {2,D} 2 *5 R!H u0 {1,D} {3,D} @@ -179,9 +168,9 @@ ) entry( - index = 13, + index = 12, label = "XSR5J", - group = + group = """ 1 *3 R!H u1 {2,[S,D]} 2 *5 R!H u0 {1,[S,D]} {3,[S,D]} @@ -194,9 +183,9 @@ ) entry( - index = 14, + index = 13, label = "XSR5J_SSS", - group = + group = """ 1 *3 R!H u1 {2,S} 2 *5 R!H u0 {1,S} {3,S} @@ -209,9 +198,9 @@ ) entry( - index = 15, + index = 14, label = "XSR5J_SSD", - group = + group = """ 1 *3 R!H u1 {2,D} 2 *5 R!H u0 {1,D} {3,S} @@ -224,9 +213,9 @@ ) entry( - index = 16, + index = 15, label = "XSR5J_SDS", - group = + group = """ 1 *3 R!H u1 {2,S} 2 *5 R!H u0 {1,S} {3,D} @@ -239,9 +228,9 @@ ) entry( - index = 17, + index = 16, label = "XSR5J_DSS", - group = + group = """ 1 *3 R!H u1 {2,S} 2 *5 R!H u0 {1,S} {3,S} @@ -254,9 +243,9 @@ ) entry( - index = 18, + index = 17, label = "XSR5J_DDS", - group = + group = """ 1 *3 R!H u1 {2,S} 2 *5 R!H u0 {1,S} {3,D} @@ -269,9 +258,9 @@ ) entry( - index = 19, + index = 18, label = "XSR5J_DSD", - group = + group = """ 1 *3 R!H u1 {2,D} 2 *5 R!H u0 {1,D} {3,S} @@ -284,9 +273,9 @@ ) entry( - index = 20, + index = 19, label = "XSR5J_SDD", - group = + group = """ 1 *3 R!H u1 {2,D} 2 *5 R!H u0 {1,D} {3,D} @@ -299,9 +288,9 @@ ) entry( - index = 21, + index = 20, label = "XSR5J_DDD", - group = + group = """ 1 *3 R!H u1 {2,D} 2 *5 R!H u0 {1,D} {3,D} @@ -314,9 +303,9 @@ ) entry( - index = 22, + index = 21, label = "XSR6J", - group = + group = """ 1 *3 R!H u1 {2,[S,D]} 2 *5 R!H u0 {1,[S,D]} {3,[S,D]} @@ -330,9 +319,9 @@ ) entry( - index = 23, + index = 22, label = "XSR7J", - group = + group = """ 1 *3 R!H u1 {2,[S,D]} 2 *5 R!H u0 {1,[S,D]} {3,[S,D]} @@ -347,9 +336,9 @@ ) entry( - index = 24, + index = 23, label = "CJ", - group = + group = """ 1 *3 C u1 """, @@ -357,9 +346,9 @@ ) entry( - index = 25, + index = 24, label = "CdsJ", - group = + group = """ 1 *3 [Cd,Cdd] u1 """, @@ -367,9 +356,9 @@ ) entry( - index = 36, + index = 25, label = "CsJ", - group = + group = """ 1 *3 Cs u1 {2,S} {3,S} 2 R u0 {1,S} @@ -379,70 +368,45 @@ ) entry( - index = 37, - label = "CsJ-Cs", - group = + index = 26, + label = "CsJ-Cd", + group = """ 1 *3 Cs u1 {2,S} {3,S} -2 Cs u0 {1,S} +2 Cd u0 {1,S} 3 R u0 {1,S} """, kinetics = None, ) entry( - index = 38, - label = "CsJ-HH", - group = -""" -1 *3 Cs u1 {2,S} {3,S} -2 H u0 {1,S} -3 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 39, - label = "CsJ-CsH", - group = -""" -1 *3 Cs u1 {2,S} {3,S} -2 Cs u0 {1,S} -3 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 40, - label = "CsJ-CsCs", - group = + index = 27, + label = "CsJ-CdCs", + group = """ 1 *3 Cs u1 {2,S} {3,S} -2 Cs u0 {1,S} +2 Cd u0 {1,S} 3 Cs u0 {1,S} """, kinetics = None, ) - entry( - index = 52, - label = "CsJ-Cd", - group = + index = 28, + label = "CsJ-CdSs", + group = """ -1 *3 Cs u1 {2,S} {3,S} -2 Cd u0 {1,S} -3 R u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 Cd u0 {1,S} +3 S2s u0 {1,S} """, kinetics = None, ) entry( - index = 54, + index = 29, label = "CsJ-CdH", - group = + group = """ 1 *3 Cs u1 {2,S} {3,S} 2 Cd u0 {1,S} @@ -452,45 +416,45 @@ ) entry( - index = 55, - label = "CsJ-CdCs", - group = + index = 30, + label = "CsJ-S2s", + group = """ -1 *3 Cs u1 {2,S} {3,S} -2 Cd u0 {1,S} -3 Cs u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 S2s u0 {1,S} +3 R u0 {1,S} """, kinetics = None, ) entry( - index = 57, - label = "CsJ-CdSs", - group = + index = 31, + label = "CsJ-SsCs", + group = """ 1 *3 Cs u1 {2,S} {3,S} -2 Cd u0 {1,S} -3 S2s u0 {1,S} +2 S2s u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 67, - label = "CsJ-S2s", - group = + index = 32, + label = "CsJ-SsSs", + group = """ 1 *3 Cs u1 {2,S} {3,S} 2 S2s u0 {1,S} -3 R u0 {1,S} +3 S2s u0 {1,S} """, kinetics = None, ) entry( - index = 69, + index = 33, label = "CsJ-SsH", - group = + group = """ 1 *3 Cs u1 {2,S} {3,S} 2 S2s u0 {1,S} @@ -500,127 +464,127 @@ ) entry( - index = 70, - label = "CsJ-SsCs", - group = + index = 34, + label = "CsJ-Cs", + group = """ -1 *3 Cs u1 {2,S} {3,S} -2 S2s u0 {1,S} -3 Cs u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 Cs u0 {1,S} +3 R u0 {1,S} """, kinetics = None, ) entry( - index = 72, - label = "CsJ-SsSs", - group = + index = 35, + label = "CsJ-CsCs", + group = """ -1 *3 Cs u1 {2,S} {3,S} -2 S2s u0 {1,S} -3 S2s u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 Cs u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 82, - label = "SsJ", - group = + index = 36, + label = "CsJ-CsH", + group = """ -1 *3 S2s u1 +1 *3 Cs u1 {2,S} {3,S} +2 Cs u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 150, - label = "Cs-RC", - group = + index = 37, + label = "CsJ-HH", + group = """ -1 *1 Cs u0 {2,S} {3,S} -2 C u0 {1,S} -3 R u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 151, - label = "Cs-(NonDe)C", - group = + index = 38, + label = "SsJ", + group = """ -1 *1 Cs u0 {2,S} {3,S} -2 C u0 {1,S} -3 [H,Cs,O2s,S2s] u0 {1,S} +1 *3 S2s u1 """, kinetics = None, ) entry( - index = 153, - label = "Cs-HC", - group = + index = 39, + label = "Cs-RR", + group = """ 1 *1 Cs u0 {2,S} {3,S} -2 C u0 {1,S} -3 H u0 {1,S} +2 R u0 {1,S} +3 R u0 {1,S} """, kinetics = None, ) entry( - index = 154, - label = "Cs-CsC", - group = + index = 40, + label = "Cs-RS", + group = """ 1 *1 Cs u0 {2,S} {3,S} -2 C u0 {1,S} -3 Cs u0 {1,S} +2 S u0 {1,S} +3 R u0 {1,S} """, kinetics = None, ) entry( - index = 155, - label = "Cs-(De)C", - group = + index = 41, + label = "Cs-(De)S", + group = """ 1 *1 Cs u0 {2,S} {3,S} -2 C u0 {1,S} +2 S u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( - index = 157, - label = "Cs-RS", - group = + index = 42, + label = "Cs-(NonDe)S", + group = """ -1 *1 Cs u0 {2,S} {3,S} -2 S u0 {1,S} -3 R u0 {1,S} +1 *1 Cs u0 {2,S} {3,S} +2 S u0 {1,S} +3 [H,Cs,O2s,S2s] u0 {1,S} """, kinetics = None, ) entry( - index = 158, - label = "Cs-(NonDe)S", - group = + index = 43, + label = "Cs-CsS", + group = """ -1 *1 Cs u0 {2,S} {3,S} -2 S u0 {1,S} -3 [H,Cs,O2s,S2s] u0 {1,S} +1 *1 Cs u0 {2,S} {3,S} +2 S u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 160, + index = 44, label = "Cs-HS", - group = + group = """ 1 *1 Cs u0 {2,S} {3,S} 2 S u0 {1,S} @@ -630,67 +594,92 @@ ) entry( - index = 161, - label = "Cs-CsS", - group = + index = 45, + label = "Cs-RC", + group = """ 1 *1 Cs u0 {2,S} {3,S} -2 S u0 {1,S} -3 Cs u0 {1,S} +2 C u0 {1,S} +3 R u0 {1,S} """, kinetics = None, ) entry( - index = 162, - label = "Cs-(De)S", - group = + index = 46, + label = "Cs-(De)C", + group = """ 1 *1 Cs u0 {2,S} {3,S} -2 S u0 {1,S} +2 C u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( - index = 162, - label = "Cs-HH", - group = + index = 47, + label = "Cs-(NonDe)C", + group = +""" +1 *1 Cs u0 {2,S} {3,S} +2 C u0 {1,S} +3 [H,Cs,O2s,S2s] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 48, + label = "Cs-CsC", + group = """ 1 *1 Cs u0 {2,S} {3,S} -2 H u0 {1,S} +2 C u0 {1,S} +3 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 49, + label = "Cs-HC", + group = +""" +1 *1 Cs u0 {2,S} {3,S} +2 C u0 {1,S} 3 H u0 {1,S} """, kinetics = None, ) entry( - index = 164, - label = "S-H", - group = + index = 50, + label = "Cs-HH", + group = """ -1 *2 S2s u0 p2 c0 {2,S} -2 H u0 {1,S} +1 *1 Cs u0 {2,S} {3,S} +2 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 165, + index = 51, label = "S-Cs", - group = + group = """ 1 *2 S2s u0 p2 c0 {2,S} -2 Cs u0 {1,S} +2 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 166, + index = 52, label = "S-S2s", - group = + group = """ 1 *2 S2s u0 p2 c0 {2,S} 2 S2s u0 {1,S} @@ -699,12 +688,23 @@ ) entry( - index = 167, + index = 53, label = "S-SJ", group = """ 1 *2 S2s u0 p2 c0 {2,S} -2 S u1 {1,S} +2 S u1 {1,S} +""", + kinetics = None, +) + +entry( + index = 54, + label = "S-H", + group = +""" +1 *2 S2s u0 p2 c0 {2,S} +2 H u0 {1,S} """, kinetics = None, ) @@ -731,7 +731,6 @@ L3: XSR5J_DDD L2: XSR6J L2: XSR7J - L1: YJ L2: CJ L3: CdsJ @@ -747,9 +746,8 @@ L4: CsJ-Cs L5: CsJ-CsCs L5: CsJ-CsH - L4: CsJ-HH + L4: CsJ-HH L2: SsJ - L1: Cs L2: Cs-RR L3: Cs-RS @@ -763,7 +761,6 @@ L5: Cs-CsC L5: Cs-HC L3: Cs-HH - L1: S L2: S-Cs L2: S-S2s @@ -786,8 +783,6 @@ """, ) - - forbidden( label = "RR_birad", group = From 5efe33b3c84522dfb192113268aa7654d92ce23d Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Thu, 14 Jun 2018 15:10:07 -0400 Subject: [PATCH 159/203] rank update intra_substitutionCS_isomerization --- .../groups.py | 459 +++++++++--------- .../rules.py | 6 +- 2 files changed, 232 insertions(+), 233 deletions(-) diff --git a/input/kinetics/families/intra_substitutionCS_isomerization/groups.py b/input/kinetics/families/intra_substitutionCS_isomerization/groups.py index edec3b7f96..c2e2ff8e7d 100644 --- a/input/kinetics/families/intra_substitutionCS_isomerization/groups.py +++ b/input/kinetics/families/intra_substitutionCS_isomerization/groups.py @@ -11,6 +11,7 @@ reverse = "Ring_Opening_bySradical" +reversible = True recipe(actions=[ ['BREAK_BOND', '*1', 1, '*2'], ['FORM_BOND', '*1', 1, '*3'], @@ -21,34 +22,34 @@ boundaryAtoms = ["*1", "*3"] entry( - index = 1, + index = 0, label = "XSYJ", group = "OR{XSR3J, XSR4J, XSR5J, XSR6J, XSR7J}", kinetics = None, ) entry( - index = 2, - label = "YJ", + index = 1, + label = "C", group = """ -1 *3 R!H u1 +1 *1 C u0 """, kinetics = None, ) entry( - index = 3, - label = "C", + index = 2, + label = "YJ", group = """ -1 *1 C u0 +1 *3 R!H u1 """, kinetics = None, ) entry( - index = 4, + index = 3, label = "XSR3J", group = """ @@ -60,7 +61,7 @@ ) entry( - index = 5, + index = 4, label = "XSR3J_S", group = """ @@ -72,7 +73,7 @@ ) entry( - index = 6, + index = 5, label = "XSR4J", group = """ @@ -85,7 +86,7 @@ ) entry( - index = 7, + index = 6, label = "XSR4J_SS", group = """ @@ -98,7 +99,7 @@ ) entry( - index = 1002, + index = 7, label = "XSR4J_SS_Cs", group = """ @@ -111,12 +112,12 @@ ) entry( - index = 1003, + index = 8, label = "XSR4J_SS_Ss", group = """ 1 *3 R!H u1 {2,S} -2 *4 S2s u0 {1,S} {3,S} +2 *4 S2s u0 {1,S} {3,S} 3 *2 S2s u0 p2 c0 {2,S} {4,S} 4 *1 C u0 {3,S} """, @@ -124,7 +125,7 @@ ) entry( - index = 8, + index = 9, label = "XSR4J_SD", group = """ @@ -137,7 +138,7 @@ ) entry( - index = 9, + index = 10, label = "XSR5J", group = """ @@ -151,7 +152,7 @@ ) entry( - index = 10, + index = 11, label = "XSR5J_SSS", group = """ @@ -165,7 +166,7 @@ ) entry( - index = 11, + index = 12, label = "XSR5J_SSD", group = """ @@ -179,7 +180,7 @@ ) entry( - index = 12, + index = 13, label = "XSR5J_SDS", group = """ @@ -193,7 +194,7 @@ ) entry( - index = 13, + index = 14, label = "XSR5J_SDD", group = """ @@ -207,7 +208,7 @@ ) entry( - index = 14, + index = 15, label = "XSR6J", group = """ @@ -222,7 +223,7 @@ ) entry( - index = 15, + index = 16, label = "XSR7J", group = """ @@ -238,268 +239,287 @@ ) entry( - index = 24, - label = "CJ", + index = 17, + label = "Ct", group = """ -1 *3 C u1 +1 *1 Ct u0 """, kinetics = None, ) entry( - index = 25, - label = "CdsJ", + index = 18, + label = "Cds", group = """ -1 *3 Cd u1 {2,D} -2 R!H u0 {1,D} +1 *1 Cd u0 """, kinetics = None, ) entry( - index = 36, - label = "CsJ", + index = 19, + label = "C-RRR", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 R u0 {1,S} -3 R u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 R u0 {1,S} +3 R u0 {1,S} +4 R u0 {1,S} """, kinetics = None, ) entry( - index = 37, - label = "CsJ-Cs", + index = 20, + label = "C-OneDe", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 Cs u0 {1,S} -3 R u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 R u0 {1,S} +4 R u0 {1,S} """, kinetics = None, ) entry( - index = 38, - label = "CsJ-HH", + index = 21, + label = "C-CdCsCs", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 H u0 {1,S} -3 H u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 39, - label = "CsJ-CsH", + index = 22, + label = "C-CdSsCs", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 Cs u0 {1,S} -3 H u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} +3 S2s u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 40, - label = "CsJ-CsCs", + index = 23, + label = "C-CdSsSs", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} """, kinetics = None, ) - entry( - index = 52, - label = "CsJ-Cd", + index = 24, + label = "C-CtCsCs", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 Cd u0 {1,S} -3 R u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 Ct u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 54, - label = "CsJ-CdH", + index = 25, + label = "C-CtSsCs", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 Cd u0 {1,S} -3 H u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 Ct u0 {1,S} +3 S2s u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 55, - label = "CsJ-CdCs", + index = 26, + label = "C-CtSsSs", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 Cd u0 {1,S} -3 Cs u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 Ct u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} """, kinetics = None, ) entry( - index = 57, - label = "CsJ-CdSs", + index = 27, + label = "C-CtSsH", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 Cd u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 Ct u0 {1,S} 3 S2s u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 67, - label = "CsJ-S2s", + index = 28, + label = "C-CtCsH", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 S2s u0 {1,S} -3 R u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 Ct u0 {1,S} +3 Cs u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 69, - label = "CsJ-SsH", + index = 29, + label = "C-CdSsH", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 S2s u0 {1,S} -3 H u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} +3 S2s u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 70, - label = "CsJ-SsCs", + index = 30, + label = "C-CdCsH", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 S2s u0 {1,S} -3 Cs u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} +3 Cs u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 72, - label = "CsJ-SsSs", + index = 31, + label = "C-CtHH", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 S2s u0 {1,S} -3 S2s u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 Ct u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 82, - label = "SsJ", + index = 32, + label = "C-CdHH", group = """ -1 *3 S2s u1 +1 *1 C u0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 97, - label = "Ct", + index = 33, + label = "C-NonDe", group = """ -1 *1 Ct u0 +1 *1 C u0 {2,S} {3,S} {4,S} +2 [H,Cs,O2s,S2s] u0 {1,S} +3 [H,Cs,O2s,S2s] u0 {1,S} +4 [H,Cs,O2s,S2s] u0 {1,S} """, kinetics = None, ) entry( - index = 98, - label = "Cds", + index = 34, + label = "C-OneS", group = """ -1 *1 Cd u0 +1 *1 C u0 {2,S} {3,S} {4,S} +2 S2s u0 {1,S} +3 [H,Cs,O2s] u0 {1,S} +4 [H,Cs,O2s] u0 {1,S} """, kinetics = None, ) entry( - index = 99, - label = "C-RRR", + index = 35, + label = "C-SsCsCs", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 R u0 {1,S} -3 R u0 {1,S} -4 R u0 {1,S} - +1 *1 C u0 {2,S} {3,S} {4,S} +2 S2s u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 100, - label = "C-NonDe", + index = 36, + label = "C-SsCsH", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 [H,Cs,O2s,S2s] u0 {1,S} -3 [H,Cs,O2s,S2s] u0 {1,S} -4 [H,Cs,O2s,S2s] u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 S2s u0 {1,S} +3 Cs u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 101, - label = "C-HHH", + index = 37, + label = "C-SsHH", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 S2s u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 102, - label = "C-CsHH", + index = 38, + label = "C-CsCsCs", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} 2 Cs u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 103, + index = 39, label = "C-CsCsH", group = """ @@ -512,235 +532,214 @@ ) entry( - index = 104, - label = "C-CsCsCs", + index = 40, + label = "C-CsHH", group = """ 1 *1 C u0 {2,S} {3,S} {4,S} 2 Cs u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 105, - label = "C-OneS", + index = 41, + label = "C-HHH", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 S2s u0 {1,S} -3 [H,Cs,O2s] u0 {1,S} -4 [H,Cs,O2s] u0 {1,S} +1 *1 C u0 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 106, - label = "C-SsHH", + index = 42, + label = "CJ", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 S2s u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 """, kinetics = None, ) entry( - index = 107, - label = "C-SsCsH", + index = 43, + label = "CdsJ", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 S2s u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +1 *3 Cd u1 {2,D} +2 R!H u0 {1,D} """, kinetics = None, ) entry( - index = 108, - label = "C-SsCsCs", + index = 44, + label = "CsJ", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 S2s u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 R u0 {1,S} +3 R u0 {1,S} """, kinetics = None, ) entry( - index = 109, - label = "C-OneDe", + index = 45, + label = "CsJ-Cd", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 R u0 {1,S} -4 R u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 Cd u0 {1,S} +3 R u0 {1,S} """, kinetics = None, ) entry( - index = 110, - label = "C-CdHH", + index = 46, + label = "CsJ-CdCs", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} +1 *3 Cs u1 {2,S} {3,S} 2 Cd u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 111, - label = "C-CdCsH", + index = 47, + label = "CsJ-CdSs", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 Cd u0 {1,S} +3 S2s u0 {1,S} """, kinetics = None, ) entry( - index = 112, - label = "C-CdCsCs", + index = 48, + label = "CsJ-CdH", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} +1 *3 Cs u1 {2,S} {3,S} 2 Cd u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 113, - label = "C-CdSsH", + index = 49, + label = "CsJ-S2s", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} -3 S2s u0 {1,S} -4 H u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 S2s u0 {1,S} +3 R u0 {1,S} """, kinetics = None, ) entry( - index = 114, - label = "C-CdSsCs", + index = 50, + label = "CsJ-SsCs", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} -3 S2s u0 {1,S} -4 Cs u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 S2s u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 115, - label = "C-CdSsSs", + index = 51, + label = "CsJ-SsSs", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 S2s u0 {1,S} 3 S2s u0 {1,S} -4 S2s u0 {1,S} """, kinetics = None, ) entry( - index = 116, - label = "C-CtHH", + index = 52, + label = "CsJ-SsH", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 S2s u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 117, - label = "C-CtCsH", + index = 53, + label = "CsJ-Cs", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 Cs u0 {1,S} +3 R u0 {1,S} """, kinetics = None, ) entry( - index = 118, - label = "C-CtCsCs", + index = 54, + label = "CsJ-CsCs", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 Cs u0 {1,S} 3 Cs u0 {1,S} -4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 119, - label = "C-CtSsH", + index = 55, + label = "CsJ-CsH", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 S2s u0 {1,S} -4 H u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 Cs u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 120, - label = "C-CtSsCs", + index = 56, + label = "CsJ-HH", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 S2s u0 {1,S} -4 Cs u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 121, - label = "C-CtSsSs", + index = 57, + label = "SsJ", group = """ -1 *1 C u0 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 S2s u0 {1,S} -4 S2s u0 {1,S} +1 *3 S2s u1 """, kinetics = None, ) @@ -803,7 +802,7 @@ L4: CsJ-Cs L5: CsJ-CsCs L5: CsJ-CsH - L4: CsJ-HH + L4: CsJ-HH L2: SsJ """ ) diff --git a/input/kinetics/families/intra_substitutionCS_isomerization/rules.py b/input/kinetics/families/intra_substitutionCS_isomerization/rules.py index 604a773fd7..e01f764495 100644 --- a/input/kinetics/families/intra_substitutionCS_isomerization/rules.py +++ b/input/kinetics/families/intra_substitutionCS_isomerization/rules.py @@ -32,7 +32,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""A. G. Vandeputte""", ) @@ -47,7 +47,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""A. G. Vandeputte""", ) @@ -62,7 +62,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""A. G. Vandeputte""", ) From 01b6dac8848d80872b91630189ec9da79078df31 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Thu, 14 Jun 2018 15:10:28 -0400 Subject: [PATCH 160/203] rank update intra_substitutionS_cyclization --- .../intra_substitutionS_cyclization/groups.py | 245 +++++++++--------- .../intra_substitutionS_cyclization/rules.py | 16 +- 2 files changed, 130 insertions(+), 131 deletions(-) diff --git a/input/kinetics/families/intra_substitutionS_cyclization/groups.py b/input/kinetics/families/intra_substitutionS_cyclization/groups.py index 9254f3f8aa..46a5ca9cca 100644 --- a/input/kinetics/families/intra_substitutionS_cyclization/groups.py +++ b/input/kinetics/families/intra_substitutionS_cyclization/groups.py @@ -11,6 +11,7 @@ reverse = "Ring_OpeningS" +reversible = True recipe(actions=[ ['BREAK_BOND', '*1', 1, '*2'], ['FORM_BOND', '*1', 1, '*3'], @@ -21,14 +22,14 @@ boundaryAtoms = ["*1", "*3"] entry( - index = 1, + index = 0, label = "XSYJ", group = "OR{XSR3J, XSR4J, XSR5J, XSR6J, XSR7J}", kinetics = None, ) entry( - index = 2, + index = 1, label = "YJ", group = """ @@ -38,18 +39,18 @@ ) entry( - index = 3, + index = 2, label = "S-RR", group = """ 1 *1 S2s u0 p2 c0 {2,S} -2 *2 R u0 {1,S} +2 *2 R u0 {1,S} """, kinetics = None, ) entry( - index = 4, + index = 3, label = "XSR3J", group = """ @@ -62,7 +63,7 @@ ) entry( - index = 5, + index = 4, label = "XSR3J_S", group = """ @@ -75,7 +76,7 @@ ) entry( - index = 1001, + index = 5, label = "XSR3J_S_Cs", group = """ @@ -88,7 +89,7 @@ ) entry( - index = 1001, + index = 6, label = "XSR3J_S_Ss", group = """ @@ -101,7 +102,7 @@ ) entry( - index = 6, + index = 7, label = "XSR3J_D", group = """ @@ -114,7 +115,7 @@ ) entry( - index = 7, + index = 8, label = "XSR4J", group = """ @@ -128,7 +129,7 @@ ) entry( - index = 8, + index = 9, label = "XSR4J_SS", group = """ @@ -142,7 +143,7 @@ ) entry( - index = 9, + index = 10, label = "XSR4J_SD", group = """ @@ -156,7 +157,7 @@ ) entry( - index = 10, + index = 11, label = "XSR4J_DS", group = """ @@ -170,7 +171,7 @@ ) entry( - index = 11, + index = 12, label = "XSR4J_DD", group = """ @@ -184,7 +185,7 @@ ) entry( - index = 12, + index = 13, label = "XSR5J", group = """ @@ -199,7 +200,7 @@ ) entry( - index = 13, + index = 14, label = "XSR5J_SSS", group = """ @@ -214,7 +215,7 @@ ) entry( - index = 1003, + index = 15, label = "XSR5J_SSS_CsRCs", group = """ @@ -229,7 +230,7 @@ ) entry( - index = 14, + index = 16, label = "XSR5J_SSD", group = """ @@ -244,7 +245,7 @@ ) entry( - index = 15, + index = 17, label = "XSR5J_SDS", group = """ @@ -259,7 +260,7 @@ ) entry( - index = 16, + index = 18, label = "XSR5J_DSS", group = """ @@ -274,7 +275,7 @@ ) entry( - index = 17, + index = 19, label = "XSR5J_DDS", group = """ @@ -289,7 +290,7 @@ ) entry( - index = 18, + index = 20, label = "XSR5J_DSD", group = """ @@ -304,7 +305,7 @@ ) entry( - index = 19, + index = 21, label = "XSR5J_SDD", group = """ @@ -319,7 +320,7 @@ ) entry( - index = 20, + index = 22, label = "XSR5J_DDD", group = """ @@ -334,7 +335,7 @@ ) entry( - index = 21, + index = 23, label = "XSR6J", group = """ @@ -350,7 +351,7 @@ ) entry( - index = 22, + index = 24, label = "XSR6J_SSSS", group = """ @@ -366,7 +367,7 @@ ) entry( - index = 1004, + index = 25, label = "XSR6J_SSSS_CsRRCs", group = """ @@ -382,7 +383,7 @@ ) entry( - index = 23, + index = 26, label = "XSR7J", group = """ @@ -399,7 +400,7 @@ ) entry( - index = 24, + index = 27, label = "CJ", group = """ @@ -409,7 +410,7 @@ ) entry( - index = 25, + index = 28, label = "CdsJ", group = """ @@ -419,7 +420,7 @@ ) entry( - index = 36, + index = 29, label = "CsJ", group = """ @@ -431,152 +432,151 @@ ) entry( - index = 37, - label = "CsJ-Cs", + index = 30, + label = "CsJ-Cd", group = """ 1 *3 Cs u1 {2,S} {3,S} -2 Cs u0 {1,S} +2 Cd u0 {1,S} 3 R u0 {1,S} """, kinetics = None, ) entry( - index = 38, - label = "CsJ-HH", + index = 31, + label = "CsJ-CdCs", group = """ 1 *3 Cs u1 {2,S} {3,S} -2 H u0 {1,S} -3 H u0 {1,S} +2 Cd u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 39, - label = "CsJ-CsH", + index = 32, + label = "CsJ-CdSs", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 Cs u0 {1,S} -3 H u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 Cd u0 {1,S} +3 S2s u0 {1,S} """, kinetics = None, ) entry( - index = 40, - label = "CsJ-CsCs", + index = 33, + label = "CsJ-CdH", group = """ 1 *3 Cs u1 {2,S} {3,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} +2 Cd u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) - entry( - index = 52, - label = "CsJ-Cd", + index = 34, + label = "CsJ-S2s", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 Cd u0 {1,S} -3 R u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 S2s u0 {1,S} +3 R u0 {1,S} """, kinetics = None, ) entry( - index = 54, - label = "CsJ-CdH", + index = 35, + label = "CsJ-SsCs", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 Cd u0 {1,S} -3 H u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 S2s u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 55, - label = "CsJ-CdCs", + index = 36, + label = "CsJ-SsSs", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 Cd u0 {1,S} -3 Cs u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 S2s u0 {1,S} +3 S2s u0 {1,S} """, kinetics = None, ) entry( - index = 57, - label = "CsJ-CdSs", + index = 37, + label = "CsJ-SsH", group = """ 1 *3 Cs u1 {2,S} {3,S} -2 Cd u0 {1,S} -3 S2s u0 {1,S} +2 S2s u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 67, - label = "CsJ-S2s", + index = 38, + label = "CsJ-Cs", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 S2s u0 {1,S} -3 R u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 Cs u0 {1,S} +3 R u0 {1,S} """, kinetics = None, ) entry( - index = 69, - label = "CsJ-SsH", + index = 39, + label = "CsJ-CsCs", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 S2s u0 {1,S} -3 H u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 Cs u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 70, - label = "CsJ-SsCs", + index = 40, + label = "CsJ-CsH", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 S2s u0 {1,S} -3 Cs u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 Cs u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 72, - label = "CsJ-SsSs", + index = 41, + label = "CsJ-HH", group = """ -1 *3 Cs u1 {2,S} {3,S} -2 S2s u0 {1,S} -3 S2s u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 82, + index = 42, label = "SsJ", group = """ @@ -586,7 +586,7 @@ ) entry( - index = 150, + index = 43, label = "S-H", group = """ @@ -597,7 +597,7 @@ ) entry( - index = 151, + index = 44, label = "S-C", group = """ @@ -608,7 +608,7 @@ ) entry( - index = 152, + index = 45, label = "S-Cs", group = """ @@ -619,7 +619,7 @@ ) entry( - index = 153, + index = 46, label = "S-Cs(NonDe)", group = """ @@ -633,7 +633,7 @@ ) entry( - index = 154, + index = 47, label = "S-Cs(HHH)", group = """ @@ -647,7 +647,7 @@ ) entry( - index = 155, + index = 48, label = "S-Cs(CsHH)", group = """ @@ -661,7 +661,7 @@ ) entry( - index = 156, + index = 49, label = "S-Cs(CsCsH)", group = """ @@ -675,7 +675,7 @@ ) entry( - index = 157, + index = 50, label = "S-Cs(CsCsCs)", group = """ @@ -689,7 +689,7 @@ ) entry( - index = 158, + index = 51, label = "S-Cs(De)", group = """ @@ -703,7 +703,7 @@ ) entry( - index = 159, + index = 52, label = "S-Cs(OneDe)", group = """ @@ -717,7 +717,7 @@ ) entry( - index = 160, + index = 53, label = "S-Cs(CdHH)", group = """ @@ -731,7 +731,7 @@ ) entry( - index = 161, + index = 54, label = "S-Cs(CdCsH)", group = """ @@ -745,7 +745,7 @@ ) entry( - index = 162, + index = 55, label = "S-Cs(CdCsCs)", group = """ @@ -759,7 +759,7 @@ ) entry( - index = 163, + index = 56, label = "S-Cs(CtHH)", group = """ @@ -773,7 +773,7 @@ ) entry( - index = 164, + index = 57, label = "S-Cs(CtCsH)", group = """ @@ -787,7 +787,7 @@ ) entry( - index = 165, + index = 58, label = "S-Cs(CtCsCs)", group = """ @@ -801,7 +801,7 @@ ) entry( - index = 166, + index = 59, label = "S-Cs(TwoDe)", group = """ @@ -815,7 +815,7 @@ ) entry( - index = 167, + index = 60, label = "S-Cs(ThreeDe)", group = """ @@ -829,7 +829,7 @@ ) entry( - index = 168, + index = 61, label = "S-Ct", group = """ @@ -840,7 +840,7 @@ ) entry( - index = 169, + index = 62, label = "S-Cb", group = """ @@ -851,7 +851,7 @@ ) entry( - index = 170, + index = 63, label = "S-Cd", group = """ @@ -863,20 +863,20 @@ ) entry( - index = 171, + index = 64, label = "S-Cds(H)", group = """ 1 *1 S2s u0 p2 c0 {2,S} -2 *2 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {2,D} -5 H u0 {2,S} +2 *2 Cd u0 {1,S} {3,D} {4,S} +3 C u0 {2,D} +4 H u0 {2,S} """, kinetics = None, ) entry( - index = 172, + index = 65, label = "S-Cds(Cs)", group = """ @@ -889,7 +889,7 @@ ) entry( - index = 184, + index = 66, label = "S-S", group = """ @@ -900,7 +900,7 @@ ) entry( - index = 185, + index = 67, label = "S-S2s", group = """ @@ -911,7 +911,7 @@ ) entry( - index = 186, + index = 68, label = "S-S2s(H)", group = """ @@ -923,7 +923,7 @@ ) entry( - index = 187, + index = 69, label = "S-S2s(Cs)", group = """ @@ -935,7 +935,7 @@ ) entry( - index = 188, + index = 70, label = "S-S2s(S2s)", group = """ @@ -973,7 +973,6 @@ L3: XSR6J_SSSS L4: XSR6J_SSSS_CsRRCs L2: XSR7J - L1: YJ L2: CJ L3: CdsJ @@ -989,9 +988,8 @@ L4: CsJ-Cs L5: CsJ-CsCs L5: CsJ-CsH - L4: CsJ-HH + L4: CsJ-HH L2: SsJ - L1: S-RR L2: S-H L2: S-C @@ -1021,7 +1019,6 @@ L4: S-S2s(H) L4: S-S2s(Cs) L4: S-S2s(S2s) - """ ) @@ -1035,6 +1032,7 @@ shortDesc = u"""""", longDesc = u""" + """, ) @@ -1051,3 +1049,4 @@ """, ) + diff --git a/input/kinetics/families/intra_substitutionS_cyclization/rules.py b/input/kinetics/families/intra_substitutionS_cyclization/rules.py index 906fac823d..2f7282ee92 100644 --- a/input/kinetics/families/intra_substitutionS_cyclization/rules.py +++ b/input/kinetics/families/intra_substitutionS_cyclization/rules.py @@ -32,7 +32,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""A. G. Vandeputte""", ) @@ -47,7 +47,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""A. G. Vandeputte""", ) @@ -62,7 +62,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""A. G. Vandeputte""", ) @@ -77,7 +77,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""A. G. Vandeputte""", ) @@ -92,7 +92,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""A. G. Vandeputte""", ) @@ -107,7 +107,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""A. G. Vandeputte""", ) @@ -122,7 +122,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""AA Calc""", ) @@ -137,7 +137,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""AA Calc""", ) From ae0a29060a47afe80bce2d5230c190cd477d3466 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Thu, 14 Jun 2018 15:10:50 -0400 Subject: [PATCH 161/203] rank update intra_substitutionS_isomerization --- .../groups.py | 382 +++++++++--------- .../rules.py | 4 +- 2 files changed, 192 insertions(+), 194 deletions(-) diff --git a/input/kinetics/families/intra_substitutionS_isomerization/groups.py b/input/kinetics/families/intra_substitutionS_isomerization/groups.py index b0489fad37..02a7241dc5 100644 --- a/input/kinetics/families/intra_substitutionS_isomerization/groups.py +++ b/input/kinetics/families/intra_substitutionS_isomerization/groups.py @@ -9,6 +9,7 @@ template(reactants=["XSYJ"], products=["XSYJ"], ownReverse=True) +reversible = True recipe(actions=[ ['BREAK_BOND', '*1', 1, '*2'], ['FORM_BOND', '*1', 1, '*3'], @@ -16,17 +17,17 @@ ['LOSE_RADICAL', '*3', '1'], ]) +boundaryAtoms = ["*1", "*3"] + entry( - index = 1, + index = 0, label = "XSYJ", group = "OR{XSR3J, XSR4J, XSR5J, XSR6J, XSR7J}", kinetics = None, ) -boundaryAtoms = ["*1", "*3"] - entry( - index = 2, + index = 1, label = "YJ", group = """ @@ -36,7 +37,7 @@ ) entry( - index = 3, + index = 2, label = "S-RR", group = """ @@ -47,9 +48,9 @@ ) entry( - index = 4, + index = 3, label = "XSR3J", - group = + group = """ 1 *3 R!H u1 {2,[S,D]} 2 *2 R!H u0 {1,[S,D]} {3,S} @@ -59,9 +60,9 @@ ) entry( - index = 5, + index = 4, label = "XSR3J_S", - group = + group = """ 1 *3 R!H u1 {2,S} 2 *2 R!H u0 {1,S} {3,S} @@ -71,9 +72,9 @@ ) entry( - index = 6, + index = 5, label = "XSR3J_D", - group = + group = """ 1 *3 R!H u1 {2,D} 2 *2 R!H u0 {1,D} {3,S} @@ -83,9 +84,9 @@ ) entry( - index = 7, + index = 6, label = "XSR4J", - group = + group = """ 1 *3 R!H u1 {2,[S,D]} 2 *4 R!H u0 {1,[S,D]} {3,[S,D]} @@ -96,9 +97,9 @@ ) entry( - index = 8, + index = 7, label = "XSR4J_SS", - group = + group = """ 1 *3 R!H u1 {2,S} 2 *4 R!H u0 {1,S} {3,S} @@ -109,9 +110,9 @@ ) entry( - index = 1001, + index = 8, label = "XSR4J_SS_Cs", - group = + group = """ 1 *3 R!H u1 {2,S} 2 *4 Cs u0 {1,S} {3,S} @@ -124,7 +125,7 @@ entry( index = 9, label = "XSR4J_SD", - group = + group = """ 1 *3 R!H u1 {2,D} 2 *4 R!H u0 {1,D} {3,S} @@ -137,7 +138,7 @@ entry( index = 10, label = "XSR4J_DS", - group = + group = """ 1 *3 R!H u1 {2,S} 2 *4 R!H u0 {1,S} {3,D} @@ -150,7 +151,7 @@ entry( index = 11, label = "XSR4J_DD", - group = + group = """ 1 *3 R!H u1 {2,D} 2 *4 R!H u0 {1,D} {3,D} @@ -163,7 +164,7 @@ entry( index = 12, label = "XSR5J", - group = + group = """ 1 *3 R!H u1 {2,[S,D]} 2 *4 R!H u0 {1,[S,D]} {3,[S,D]} @@ -177,7 +178,7 @@ entry( index = 13, label = "XSR5J_SSS", - group = + group = """ 1 *3 R!H u1 {2,S} 2 *4 R!H u0 {1,S} {3,S} @@ -191,7 +192,7 @@ entry( index = 14, label = "XSR5J_SSD", - group = + group = """ 1 *3 R!H u1 {2,D} 2 *4 R!H u0 {1,D} {3,S} @@ -205,7 +206,7 @@ entry( index = 15, label = "XSR5J_SDS", - group = + group = """ 1 *3 R!H u1 {2,S} 2 *4 R!H u0 {1,S} {3,D} @@ -219,7 +220,7 @@ entry( index = 16, label = "XSR5J_DSS", - group = + group = """ 1 *3 R!H u1 {2,S} 2 *4 R!H u0 {1,S} {3,S} @@ -233,7 +234,7 @@ entry( index = 17, label = "XSR5J_DDS", - group = + group = """ 1 *3 R!H u1 {2,S} 2 *4 R!H u0 {1,S} {3,D} @@ -247,7 +248,7 @@ entry( index = 18, label = "XSR5J_DSD", - group = + group = """ 1 *3 R!H u1 {2,D} 2 *4 R!H u0 {1,D} {3,S} @@ -261,7 +262,7 @@ entry( index = 19, label = "XSR5J_SDD", - group = + group = """ 1 *3 R!H u1 {2,D} 2 *4 R!H u0 {1,D} {3,D} @@ -275,7 +276,7 @@ entry( index = 20, label = "XSR5J_DDD", - group = + group = """ 1 *3 R!H u1 {2,D} 2 *4 R!H u0 {1,D} {3,D} @@ -289,7 +290,7 @@ entry( index = 21, label = "XSR6J", - group = + group = """ 1 *3 R!H u1 {2,[S,D]} 2 *4 R!H u0 {1,[S,D]} {3,[S,D]} @@ -304,7 +305,7 @@ entry( index = 22, label = "XSR7J", - group = + group = """ 1 *3 R!H u1 {2,[S,D]} 2 *4 R!H u0 {1,[S,D]} {3,[S,D]} @@ -320,7 +321,7 @@ entry( index = 23, label = "CJ", - group = + group = """ 1 *3 C u1 """, @@ -328,9 +329,9 @@ ) entry( - index = 25, + index = 24, label = "CdsJ", - group = + group = """ 1 *3 Cd u1 {2,D} 2 R!H u0 {1,D} @@ -339,9 +340,9 @@ ) entry( - index = 36, + index = 25, label = "CsJ", - group = + group = """ 1 *3 Cs u1 {2,S} {3,S} 2 R u0 {1,S} @@ -351,154 +352,153 @@ ) entry( - index = 37, - label = "CsJ-Cs", - group = + index = 26, + label = "CsJ-Cd", + group = """ 1 *3 Cs u1 {2,S} {3,S} -2 Cs u0 {1,S} +2 Cd u0 {1,S} 3 R u0 {1,S} """, kinetics = None, ) entry( - index = 38, - label = "CsJ-HH", - group = + index = 27, + label = "CsJ-CdCs", + group = """ 1 *3 Cs u1 {2,S} {3,S} -2 H u0 {1,S} -3 H u0 {1,S} +2 Cd u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 39, - label = "CsJ-CsH", - group = + index = 28, + label = "CsJ-CdSs", + group = """ -1 *3 Cs u1 {2,S} {3,S} -2 Cs u0 {1,S} -3 H u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 Cd u0 {1,S} +3 S2s u0 {1,S} """, kinetics = None, ) entry( - index = 40, - label = "CsJ-CsCs", - group = + index = 29, + label = "CsJ-CdH", + group = """ 1 *3 Cs u1 {2,S} {3,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} +2 Cd u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) - entry( - index = 52, - label = "CsJ-Cd", - group = + index = 30, + label = "CsJ-S2s", + group = """ -1 *3 Cs u1 {2,S} {3,S} -2 Cd u0 {1,S} -3 R u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 S2s u0 {1,S} +3 R u0 {1,S} """, kinetics = None, ) entry( - index = 54, - label = "CsJ-CdH", - group = + index = 31, + label = "CsJ-SsCs", + group = """ -1 *3 Cs u1 {2,S} {3,S} -2 Cd u0 {1,S} -3 H u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 S2s u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 55, - label = "CsJ-CdCs", - group = + index = 32, + label = "CsJ-SsSs", + group = """ -1 *3 Cs u1 {2,S} {3,S} -2 Cd u0 {1,S} -3 Cs u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 S2s u0 {1,S} +3 S2s u0 {1,S} """, kinetics = None, ) entry( - index = 57, - label = "CsJ-CdSs", - group = + index = 33, + label = "CsJ-SsH", + group = """ 1 *3 Cs u1 {2,S} {3,S} -2 Cd u0 {1,S} -3 S2s u0 {1,S} +2 S2s u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 67, - label = "CsJ-S2s", - group = + index = 34, + label = "CsJ-Cs", + group = """ -1 *3 Cs u1 {2,S} {3,S} -2 S2s u0 {1,S} -3 R u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 Cs u0 {1,S} +3 R u0 {1,S} """, kinetics = None, ) entry( - index = 69, - label = "CsJ-SsH", - group = + index = 35, + label = "CsJ-CsCs", + group = """ -1 *3 Cs u1 {2,S} {3,S} -2 S2s u0 {1,S} -3 H u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 Cs u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 70, - label = "CsJ-SsCs", - group = + index = 36, + label = "CsJ-CsH", + group = """ -1 *3 Cs u1 {2,S} {3,S} -2 S2s u0 {1,S} -3 Cs u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 Cs u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 72, - label = "CsJ-SsSs", - group = + index = 37, + label = "CsJ-HH", + group = """ -1 *3 Cs u1 {2,S} {3,S} -2 S2s u0 {1,S} -3 S2s u0 {1,S} +1 *3 Cs u1 {2,S} {3,S} +2 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 82, + index = 38, label = "SsJ", - group = + group = """ 1 *3 S2s u1 """, @@ -506,9 +506,9 @@ ) entry( - index = 149, + index = 39, label = "S-HC", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 H u0 {1,S} @@ -518,9 +518,9 @@ ) entry( - index = 150, + index = 40, label = "S-CC", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 C u0 {1,S} @@ -530,9 +530,9 @@ ) entry( - index = 151, + index = 41, label = "S-CsC", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 Cs u0 {1,S} @@ -542,9 +542,9 @@ ) entry( - index = 152, + index = 42, label = "S-Cs(NonDe)C", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 Cs u0 {1,S} {4,S} {5,S} {6,S} @@ -557,9 +557,9 @@ ) entry( - index = 153, + index = 43, label = "S-Cs(HHH)C", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 Cs u0 {1,S} {4,S} {5,S} {6,S} @@ -572,9 +572,9 @@ ) entry( - index = 154, + index = 44, label = "S-Cs(CsHH)C", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 Cs u0 {1,S} {4,S} {5,S} {6,S} @@ -587,9 +587,9 @@ ) entry( - index = 155, + index = 45, label = "S-Cs(CsCsH)C", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 Cs u0 {1,S} {4,S} {5,S} {6,S} @@ -602,9 +602,9 @@ ) entry( - index = 156, + index = 46, label = "S-Cs(CsCsCs)C", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 Cs u0 {1,S} {4,S} {5,S} {6,S} @@ -617,9 +617,9 @@ ) entry( - index = 157, + index = 47, label = "S-Cs(De)C", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 Cs u0 {1,S} {4,S} {5,S} {6,S} @@ -632,9 +632,9 @@ ) entry( - index = 158, + index = 48, label = "S-Cs(OneDe)C", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 Cs u0 {1,S} {4,S} {5,S} {6,S} @@ -647,9 +647,9 @@ ) entry( - index = 159, + index = 49, label = "S-Cs(CdHH)C", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 Cs u0 {1,S} {4,S} {5,S} {6,S} @@ -662,9 +662,9 @@ ) entry( - index = 160, + index = 50, label = "S-Cs(CdCsH)C", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 Cs u0 {1,S} {4,S} {5,S} {6,S} @@ -677,9 +677,9 @@ ) entry( - index = 161, + index = 51, label = "S-Cs(CdCsCs)C", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 Cs u0 {1,S} {4,S} {5,S} {6,S} @@ -692,9 +692,9 @@ ) entry( - index = 162, + index = 52, label = "S-Cs(CtHH)C", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 Cs u0 {1,S} {4,S} {5,S} {6,S} @@ -707,9 +707,9 @@ ) entry( - index = 163, + index = 53, label = "S-Cs(CtCsH)C", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 Cs u0 {1,S} {4,S} {5,S} {6,S} @@ -722,9 +722,9 @@ ) entry( - index = 164, + index = 54, label = "S-Cs(CtCsCs)C", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 Cs u0 {1,S} {4,S} {5,S} {6,S} @@ -737,9 +737,9 @@ ) entry( - index = 165, + index = 55, label = "S-Cs(TwoDe)C", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 Cs u0 {1,S} {4,S} {5,S} {6,S} @@ -752,9 +752,9 @@ ) entry( - index = 166, + index = 56, label = "S-Cs(ThreeDe)C", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 Cs u0 {1,S} {4,S} {5,S} {6,S} @@ -767,9 +767,9 @@ ) entry( - index = 167, + index = 57, label = "S-CtC", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 Ct u0 {1,S} @@ -779,9 +779,9 @@ ) entry( - index = 168, + index = 58, label = "S-CbC", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 Cb u0 {1,S} @@ -791,9 +791,9 @@ ) entry( - index = 169, + index = 59, label = "S-CdC", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 Cd u0 {1,S} {4,D} @@ -804,9 +804,9 @@ ) entry( - index = 170, + index = 60, label = "S-Cds(H)C", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 Cd u0 {1,S} {4,D} {5,S} @@ -818,9 +818,9 @@ ) entry( - index = 171, + index = 61, label = "S-Cds(Cs)C", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 Cd u0 {1,S} {4,D} {5,S} @@ -832,9 +832,9 @@ ) entry( - index = 172, + index = 62, label = "S-CSs", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 *2 S u0 {1,S} @@ -844,9 +844,9 @@ ) entry( - index = 173, + index = 63, label = "S-CsSs", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 *2 S2s u0 p2 c0 {1,S} @@ -856,9 +856,9 @@ ) entry( - index = 174, + index = 64, label = "S-Cs(HHH)S2s", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 *2 S2s u0 p2 c0 {1,S} @@ -871,9 +871,9 @@ ) entry( - index = 175, + index = 65, label = "S-Cs(CsHH)S2s", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 *2 S2s u0 p2 c0 {1,S} @@ -886,9 +886,9 @@ ) entry( - index = 176, + index = 66, label = "S-Cs(CsCsH)S2s", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 *2 S2s u0 p2 c0 {1,S} @@ -901,9 +901,9 @@ ) entry( - index = 177, + index = 67, label = "S-Cs(CsCsCs)S2s", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 *2 S2s u0 p2 c0 {1,S} @@ -916,9 +916,9 @@ ) entry( - index = 178, + index = 68, label = "S-CtSs", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 *2 S2s u0 p2 c0 {1,S} @@ -928,9 +928,9 @@ ) entry( - index = 179, + index = 69, label = "S-CbSs", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 *2 S2s u0 p2 c0 {1,S} @@ -940,9 +940,9 @@ ) entry( - index = 180, + index = 70, label = "S-CdSs", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 *2 S2s u0 p2 c0 {1,S} @@ -953,9 +953,9 @@ ) entry( - index = 181, + index = 71, label = "S-Cds(H)S2s", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 *2 S2s u0 p2 c0 {1,S} @@ -967,9 +967,9 @@ ) entry( - index = 182, + index = 72, label = "S-Cds(Cs)S2s", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 *2 S2s u0 p2 c0 {1,S} @@ -981,9 +981,9 @@ ) entry( - index = 183, + index = 73, label = "S-SC", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 S u0 {1,S} @@ -993,9 +993,9 @@ ) entry( - index = 184, + index = 74, label = "S-SsC", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 S2s u0 p2 c0 {1,S} @@ -1005,9 +1005,9 @@ ) entry( - index = 185, + index = 75, label = "S-S2s(H)C", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 S2s u0 p2 c0 {1,S} {4,S} @@ -1018,9 +1018,9 @@ ) entry( - index = 186, + index = 76, label = "S-S2s(Cs)C", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 S2s u0 p2 c0 {1,S} {4,S} @@ -1031,9 +1031,9 @@ ) entry( - index = 187, + index = 77, label = "S-S2s(S2s)C", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 S2s u0 p2 c0 {1,S} {4,S} @@ -1044,9 +1044,9 @@ ) entry( - index = 188, + index = 78, label = "S-HSs", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 H u0 {1,S} @@ -1056,9 +1056,9 @@ ) entry( - index = 189, + index = 79, label = "S-SsSs", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 *2 S2s u0 p2 c0 {1,S} @@ -1090,7 +1090,6 @@ L3: XSR5J_DDD L2: XSR6J L2: XSR7J - L1: YJ L2: CJ L3: CdsJ @@ -1106,10 +1105,8 @@ L4: CsJ-Cs L5: CsJ-CsCs L5: CsJ-CsH - L4: CsJ-HH - + L4: CsJ-HH L2: SsJ - L1: S-RR L2: S-HC L2: S-CC @@ -1165,6 +1162,7 @@ shortDesc = u"""""", longDesc = u""" + """, ) diff --git a/input/kinetics/families/intra_substitutionS_isomerization/rules.py b/input/kinetics/families/intra_substitutionS_isomerization/rules.py index c88489aad3..5a0a65fe4e 100644 --- a/input/kinetics/families/intra_substitutionS_isomerization/rules.py +++ b/input/kinetics/families/intra_substitutionS_isomerization/rules.py @@ -32,7 +32,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""A. G. Vandeputte""", ) @@ -47,7 +47,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""A. G. Vandeputte""", ) From 70d0836bff70690ba8547fa00130e2e116785915 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Thu, 14 Jun 2018 15:11:02 -0400 Subject: [PATCH 162/203] rank update ketoenol --- input/kinetics/families/ketoenol/groups.py | 157 ++++++++++----------- input/kinetics/families/ketoenol/rules.py | 19 ++- 2 files changed, 86 insertions(+), 90 deletions(-) diff --git a/input/kinetics/families/ketoenol/groups.py b/input/kinetics/families/ketoenol/groups.py index 572bdba050..052bb0173e 100644 --- a/input/kinetics/families/ketoenol/groups.py +++ b/input/kinetics/families/ketoenol/groups.py @@ -13,6 +13,7 @@ reverse = "none" +reversible = True recipe(actions=[ ['CHANGE_BOND', '*1', -1, '*2'], ['CHANGE_BOND', '*2', 1, '*3'], @@ -23,52 +24,50 @@ boundaryAtoms = ["*2", "*3"] entry( - index = 19, - label = 'R1_doublebond', - group = + index = 0, + label = "R_ROSR", + group = """ -1 *1 R!H u0 +1 *1 R!H u0 {2,D} +2 *2 R!H u0 {1,D} {3,S} +3 *3 [O,S2s] u0 {2,S} {4,S} +4 *4 R u0 {3,S} """, kinetics = None, ) entry( - index = 20, - label = 'R2_doublebond', - group = + index = 1, + label = "R1_doublebond", + group = """ -1 *2 R!H u0 +1 *1 R!H u0 """, kinetics = None, ) -entry( - index = 21, - label = 'R_O', - group = +entry( + index = 2, + label = "R2_doublebond", + group = """ -1 *4 R u0 +1 *2 R!H u0 """, kinetics = None, - ) - +) entry( - index = 500, - label = "R_ROSR", - group = + index = 3, + label = "R_O", + group = """ -1 *1 R!H u0 {2,D} -2 *2 R!H u0 {1,D} {3,S} -3 *3 [O,S2s] u0 {2,S} {4,S} -4 *4 R u0 {3,S} +1 *4 R u0 """, kinetics = None, ) - entry( - index = 1, + index = 4, label = "R_ROR", group = """ @@ -80,9 +79,8 @@ kinetics = None, ) - entry( - index = 501, + index = 5, label = "R_RSR", group = """ @@ -95,38 +93,44 @@ ) entry( - index = 22, - label = "R_O_H", + index = 6, + label = "R1_doublebond_CHR", group = """ -1 *4 H u0 +1 *1 C u0 {2,S} {3,S} +2 R!H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 23, - label = "R_O_R", + index = 7, + label = "R1_doublebond_CHCH3", group = """ -1 *4 R!H u0 +1 *1 C u0 {2,S} {3,S} +2 C u0 {1,S} {4,S} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} """, kinetics = None, - nodalDistance=10, ) entry( - index = 34, - label = "R_O_C", + index = 8, + label = "R1_doublebond_S", group = """ -1 *4 C u0 +1 *1 S u0 """, kinetics = None, ) entry( - index = 24, + index = 9, label = "R1_doublebond_CH2", group = """ @@ -138,55 +142,61 @@ ) entry( - index = 25, - label = "R1_doublebond_CHR", + index = 10, + label = "R2_doublebond_Cs", group = """ -1 *1 C u0 {2,S} {3,S} -2 R!H u0 {1,S} -3 H u0 {1,S} +1 *2 C u0 {2,S} +2 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 26, - label = "R1_doublebond_S", + index = 11, + label = "R2_doublebond_CH3", group = """ -1 *1 S u0 +1 *2 C u0 {2,S} +2 Cs u0 {1,S} {3,S} {4,S} {5,S} +3 H u0 {2,S} +4 H u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) entry( - index = 27, - label = "R1_doublebond_CHCH3", + index = 12, + label = "R2_doublebond_CsC", group = """ -1 *1 C u0 {2,S} {3,S} -2 C u0 {1,S} {4,S} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} +1 *2 C u0 {2,S} +2 Cs u0 {1,S} {3,S} +3 C u0 {2,S} """, kinetics = None, ) entry( - index = 28, - label = "R2_doublebond_Cs", + index = 13, + label = "R2_doublebond_CH2CH3", group = """ -1 *2 C u0 {2,S} -2 Cs u0 {1,S} +1 *2 C u0 {2,S} +2 Cs u0 {1,S} {3,S} {4,S} {5,S} +3 Cs u0 {2,S} {6,S} {7,S} {8,S} +4 H u0 {2,S} +5 H u0 {2,S} +6 H u0 {3,S} +7 H u0 {3,S} +8 H u0 {3,S} """, kinetics = None, ) entry( - index = 29, + index = 14, label = "R2_doublebond_H", group = """ @@ -197,44 +207,31 @@ ) entry( - index = 31, - label = "R2_doublebond_CH3", + index = 15, + label = "R_O_H", group = """ -1 *2 C u0 {2,S} -2 Cs u0 {1,S} {3,S} {4,S} {5,S} -3 H u0 {2,S} -4 H u0 {2,S} -5 H u0 {2,S} +1 *4 H u0 """, kinetics = None, ) entry( - index = 32, - label = "R2_doublebond_CsC", + index = 16, + label = "R_O_R", group = """ -1 *2 C u0 {2,S} -2 Cs u0 {1,S} {3,S} -3 C u0 {2,S} +1 *4 R!H u0 """, kinetics = None, ) entry( - index = 33, - label = "R2_doublebond_CH2CH3", + index = 17, + label = "R_O_C", group = """ -1 *2 C u0 {2,S} -2 Cs u0 {1,S} {3,S} {4,S} {5,S} -3 Cs u0 {2,S} {6,S} {7,S} {8,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 H u0 {3,S} -7 H u0 {3,S} -8 H u0 {3,S} +1 *4 C u0 """, kinetics = None, ) diff --git a/input/kinetics/families/ketoenol/rules.py b/input/kinetics/families/ketoenol/rules.py index 710859caf7..c3506a136c 100644 --- a/input/kinetics/families/ketoenol/rules.py +++ b/input/kinetics/families/ketoenol/rules.py @@ -32,7 +32,7 @@ Tmin = (600, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""A. G. Vandeputte, CBS-QB3, HO""", ) @@ -47,7 +47,7 @@ Tmin = (600, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""A. G. Vandeputte, BMK/cbsb7, HO""", ) @@ -62,7 +62,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""calculated by CAC, CCSD(T)/vtz f12""", ) @@ -77,7 +77,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""calculated by CAC, CCSD(T)/vtz f12""", ) @@ -92,10 +92,10 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""calculated by CAC, CCSD(T)/vtz f12""", ) - + entry( index = 7, label = "R_ROR;R1_doublebond_CH2;R2_doublebond_H;R_O_R", @@ -107,13 +107,13 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""W.H. Green estimate A,n from R_ROR;R1_doublebond_CH2;R2_doublebond_H;R_O_H Ea = W.H. Green estimate """, ) - + entry( index = 8, label = "R_ROR;R1_doublebond_CH2;R2_doublebond_H;R_O_C", @@ -125,11 +125,10 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""W.H. Green estimate A,n from R_ROR;R1_doublebond_CH2;R2_doublebond_H;R_O_H Ea = C-C BDE """, ) - From 4d8dced30f192c9bb4212b3e8dab2ac61d37185e Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Thu, 14 Jun 2018 15:11:15 -0400 Subject: [PATCH 163/203] rank update Korcek_step1 --- input/kinetics/families/Korcek_step1/groups.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/input/kinetics/families/Korcek_step1/groups.py b/input/kinetics/families/Korcek_step1/groups.py index fbbdd7be0d..2d79a5b545 100644 --- a/input/kinetics/families/Korcek_step1/groups.py +++ b/input/kinetics/families/Korcek_step1/groups.py @@ -11,6 +11,7 @@ reverse = "cyclic_peroxide_ringopening" +reversible = True recipe(actions=[ ['BREAK_BOND', '*1', 1, '*2'], ['CHANGE_BOND', '*3', -1, '*4'], @@ -19,7 +20,7 @@ ]) entry( - index = 1, + index = 0, label = "RCH(OOH)CH2C(O)R'", group = """ From f1523315a0b767784f0f1869831ef59183f52d06 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Thu, 14 Jun 2018 15:11:27 -0400 Subject: [PATCH 164/203] rank update Korcek_step2 --- input/kinetics/families/Korcek_step2/groups.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/input/kinetics/families/Korcek_step2/groups.py b/input/kinetics/families/Korcek_step2/groups.py index ef1d65a2e6..54a1e5c998 100644 --- a/input/kinetics/families/Korcek_step2/groups.py +++ b/input/kinetics/families/Korcek_step2/groups.py @@ -11,6 +11,7 @@ reverse = "none" +reversible = True recipe(actions=[ ['BREAK_BOND', '*1', 1, '*6'], ['BREAK_BOND', '*4', 1, '*5'], @@ -21,7 +22,7 @@ ]) entry( - index = 1, + index = 0, label = "C1(R)(H)(O(OC3(OH)(R'))C2)", group = """ From 1d3e786c508aab93f82b586ecb8ee1277317ed6d Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Thu, 14 Jun 2018 15:11:43 -0400 Subject: [PATCH 165/203] rank update lone_electron_pair_bond --- input/kinetics/families/lone_electron_pair_bond/groups.py | 7 ++++--- input/kinetics/families/lone_electron_pair_bond/rules.py | 2 +- 2 files changed, 5 insertions(+), 4 deletions(-) diff --git a/input/kinetics/families/lone_electron_pair_bond/groups.py b/input/kinetics/families/lone_electron_pair_bond/groups.py index 4e9d661234..4c153fd04c 100644 --- a/input/kinetics/families/lone_electron_pair_bond/groups.py +++ b/input/kinetics/families/lone_electron_pair_bond/groups.py @@ -4,7 +4,6 @@ name = "lone_electron_pair_bond/groups" shortDesc = u"" longDesc = u""" - After review by alongd and nyee, this family looks deprecated or unfinished. Currently, we expect O atom in RMG to be in triplet, not singlet state. @@ -24,13 +23,14 @@ reverse = "Bond_Dissociation" +reversible = True recipe(actions=[ ['LOSE_PAIR', '*1', '1'], ['FORM_BOND', '*1', 1, '*2'], ]) entry( - index = 1, + index = 0, label = "N3sRRR", group = """ @@ -43,7 +43,7 @@ ) entry( - index = 2, + index = 1, label = "O_atom_singlet", group = """ @@ -58,3 +58,4 @@ L1: O_atom_singlet """ ) + diff --git a/input/kinetics/families/lone_electron_pair_bond/rules.py b/input/kinetics/families/lone_electron_pair_bond/rules.py index 3b705e31e2..f424880052 100644 --- a/input/kinetics/families/lone_electron_pair_bond/rules.py +++ b/input/kinetics/families/lone_electron_pair_bond/rules.py @@ -6,7 +6,6 @@ longDesc = u""" """ - entry( index = 0, label = "N3sRRR;O_atom_singlet", @@ -21,3 +20,4 @@ rank = 0, shortDesc = u"""Default""", ) + From 07febce40a327209ce0667785ef7329a4216ff38 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Thu, 14 Jun 2018 15:12:02 -0400 Subject: [PATCH 166/203] rank update R_Addition_COm --- .../families/R_Addition_COm/groups.py | 309 +++++++++--------- .../kinetics/families/R_Addition_COm/rules.py | 24 +- .../R_Addition_COm/training/dictionary.txt | 28 +- .../R_Addition_COm/training/reactions.py | 57 ++-- 4 files changed, 208 insertions(+), 210 deletions(-) diff --git a/input/kinetics/families/R_Addition_COm/groups.py b/input/kinetics/families/R_Addition_COm/groups.py index 2fa926dc67..e945b6c29d 100644 --- a/input/kinetics/families/R_Addition_COm/groups.py +++ b/input/kinetics/families/R_Addition_COm/groups.py @@ -11,6 +11,7 @@ reverse = "COM_Elimination_From_Carbonyl" +reversible = True recipe(actions=[ ['LOSE_PAIR', '*1', '1'], ['CHANGE_BOND', '*1', -1, '*3'], @@ -21,7 +22,7 @@ ]) entry( - index = 1, + index = 0, label = "COm", group = """ @@ -32,7 +33,7 @@ ) entry( - index = 2, + index = 1, label = "Y_rad", group = """ @@ -42,7 +43,7 @@ ) entry( - index = 3, + index = 2, label = "H_rad", group = """ @@ -52,7 +53,7 @@ ) entry( - index = 4, + index = 3, label = "O_rad", group = """ @@ -62,7 +63,7 @@ ) entry( - index = 5, + index = 4, label = "O_pri_rad", group = """ @@ -73,7 +74,7 @@ ) entry( - index = 6, + index = 5, label = "O_sec_rad", group = """ @@ -84,29 +85,83 @@ ) entry( - index = 7, + index = 6, label = "O_rad/NonDe", group = """ -1 *2 O u1 {2,S} -2 [Cs,O,S2s] u0 px c0 {1,S} +1 *2 O u1 {2,S} +2 [Cs,O,S2s] u0 c0 {1,S} """, kinetics = None, ) entry( - index = 8, + index = 7, label = "O_rad/OneDe", group = """ -1 *2 O u1 {2,S} +1 *2 O u1 {2,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) +entry( + index = 8, + label = "S_rad", + group = +""" +1 *2 S u1 +""", + kinetics = None, +) + entry( index = 9, + label = "S_pri_rad", + group = +""" +1 *2 S u1 {2,S} +2 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 10, + label = "S_sec_rad", + group = +""" +1 *2 S u1 {2,S} +2 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 11, + label = "S_rad/NonDe", + group = +""" +1 *2 S u1 {2,S} +2 [Cs,O,S2s] u0 c0 {1,S} +""", + kinetics = None, +) + +entry( + index = 12, + label = "S_rad/OneDe", + group = +""" +1 *2 S u1 {2,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 13, label = "Ct_rad", group = """ @@ -117,7 +172,7 @@ ) entry( - index = 10, + index = 14, label = "CO_rad", group = """ @@ -128,7 +183,7 @@ ) entry( - index = 11, + index = 15, label = "CO_pri_rad", group = """ @@ -140,7 +195,7 @@ ) entry( - index = 12, + index = 16, label = "CO_sec_rad", group = """ @@ -152,7 +207,7 @@ ) entry( - index = 70, + index = 17, label = "CS_rad", group = """ @@ -163,7 +218,7 @@ ) entry( - index = 71, + index = 18, label = "CS_pri_rad", group = """ @@ -175,7 +230,7 @@ ) entry( - index = 72, + index = 19, label = "CS_sec_rad", group = """ @@ -187,7 +242,7 @@ ) entry( - index = 13, + index = 20, label = "Cd_rad", group = """ @@ -199,7 +254,7 @@ ) entry( - index = 14, + index = 21, label = "Cd_pri_rad", group = """ @@ -211,7 +266,7 @@ ) entry( - index = 15, + index = 22, label = "Cd_sec_rad", group = """ @@ -223,19 +278,19 @@ ) entry( - index = 16, + index = 23, label = "Cd_rad/NonDe", group = """ -1 *2 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 [Cs,O,S2s] u0 px c0 {1,S} +1 *2 C u1 {2,D} {3,S} +2 C u0 {1,D} +3 [Cs,O,S2s] u0 c0 {1,S} """, kinetics = None, ) entry( - index = 17, + index = 24, label = "Cd_rad/OneDe", group = """ @@ -247,7 +302,7 @@ ) entry( - index = 18, + index = 25, label = "Cb_rad", group = """ @@ -259,7 +314,7 @@ ) entry( - index = 19, + index = 26, label = "Cs_rad", group = """ @@ -272,7 +327,7 @@ ) entry( - index = 20, + index = 27, label = "C_methyl", group = """ @@ -285,7 +340,7 @@ ) entry( - index = 21, + index = 28, label = "C_pri_rad", group = """ @@ -298,7 +353,7 @@ ) entry( - index = 22, + index = 29, label = "C_rad/H2/Cs", group = """ @@ -311,7 +366,7 @@ ) entry( - index = 23, + index = 30, label = "CH2CH3", group = """ @@ -327,7 +382,7 @@ ) entry( - index = 24, + index = 31, label = "CH2CH2CH3", group = """ @@ -346,7 +401,7 @@ ) entry( - index = 25, + index = 32, label = "C_rad/H2/Cd", group = """ @@ -359,7 +414,7 @@ ) entry( - index = 26, + index = 33, label = "C_rad/H2/Ct", group = """ @@ -372,7 +427,7 @@ ) entry( - index = 27, + index = 34, label = "C_rad/H2/Cb", group = """ @@ -385,7 +440,7 @@ ) entry( - index = 28, + index = 35, label = "C_rad/H2/CO", group = """ @@ -398,7 +453,7 @@ ) entry( - index = 29, + index = 36, label = "C_rad/H2/O", group = """ @@ -411,7 +466,7 @@ ) entry( - index = 72, + index = 37, label = "C_rad/H2/CS", group = """ @@ -424,7 +479,7 @@ ) entry( - index = 73, + index = 38, label = "C_rad/H2/S", group = """ @@ -437,7 +492,7 @@ ) entry( - index = 30, + index = 39, label = "C_sec_rad", group = """ @@ -450,7 +505,7 @@ ) entry( - index = 31, + index = 40, label = "C_rad/H/NonDeC", group = """ @@ -463,7 +518,7 @@ ) entry( - index = 32, + index = 41, label = "CH(CH3)2", group = """ @@ -482,7 +537,7 @@ ) entry( - index = 33, + index = 42, label = "C_rad/H/NonDeO", group = """ @@ -495,7 +550,7 @@ ) entry( - index = 34, + index = 43, label = "C_rad/H/CsO", group = """ @@ -508,7 +563,7 @@ ) entry( - index = 35, + index = 44, label = "C_rad/H/O2", group = """ @@ -521,98 +576,98 @@ ) entry( - index = 74, + index = 45, label = "C_rad/H/NonDeS", group = """ 1 *2 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} 3 [S,C] u0 {1,S} -4 [Cs,O,S2s] u0 px c0 {1,S} +4 [Cs,O,S2s] u0 c0 {1,S} """, kinetics = None, ) entry( - index = 75, + index = 46, label = "C_rad/H/CsS", group = """ -1 *2 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 Cs u0 {1,S} -4 S2s u0 px c0 {1,S} +1 *2 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cs u0 {1,S} +4 S2s u0 c0 {1,S} """, kinetics = None, ) entry( - index = 76, + index = 47, label = "C_rad/H/S2", group = """ -1 *2 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 S u0 {1,S} -4 [O,S2s] u0 px c0 {1,S} +1 *2 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 S u0 {1,S} +4 [O,S2s] u0 c0 {1,S} """, kinetics = None, ) entry( - index = 36, + index = 48, label = "C_rad/H/OneDe", group = """ 1 *2 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cs,O,S2s] u0 px c0 {1,S} +4 [Cs,O,S2s] u0 c0 {1,S} """, kinetics = None, ) entry( - index = 37, + index = 49, label = "C_rad/H/OneDeC", group = """ 1 *2 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 Cs u0 px c0 {1,S} +4 Cs u0 c0 {1,S} """, kinetics = None, ) entry( - index = 38, + index = 50, label = "C_rad/H/OneDeO", group = """ 1 *2 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 O u0 px c0 {1,S} +4 O u0 c0 {1,S} """, kinetics = None, ) entry( - index = 77, + index = 51, label = "C_rad/H/OneDeS", group = """ 1 *2 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 S2s u0 px c0 {1,S} +4 S2s u0 c0 {1,S} """, kinetics = None, ) entry( - index = 39, + index = 52, label = "C_rad/H/TwoDe", group = """ @@ -625,7 +680,7 @@ ) entry( - index = 40, + index = 53, label = "C_ter_rad", group = """ @@ -638,137 +693,137 @@ ) entry( - index = 41, + index = 54, label = "C_rad/NonDeC", group = """ -1 *2 C u1 {2,S} {3,S} {4,S} -2 [Cs,O,S2s] u0 px c0 {1,S} -3 [Cs,O,S2s] u0 px c0 {1,S} -4 [Cs,O,S2s] u0 px c0 {1,S} +1 *2 C u1 {2,S} {3,S} {4,S} +2 [Cs,O,S2s] u0 c0 {1,S} +3 [Cs,O,S2s] u0 c0 {1,S} +4 [Cs,O,S2s] u0 c0 {1,S} """, kinetics = None, ) entry( - index = 42, + index = 55, label = "C_rad/Cs3", group = """ 1 *2 C u1 {2,S} {3,S} {4,S} -2 Cs u0 px c0 {1,S} -3 Cs u0 px c0 {1,S} -4 Cs u0 px c0 {1,S} +2 Cs u0 c0 {1,S} +3 Cs u0 c0 {1,S} +4 Cs u0 c0 {1,S} """, kinetics = None, ) entry( - index = 43, + index = 56, label = "C_rad/NDMustO", group = """ 1 *2 C u1 {2,S} {3,S} {4,S} -2 O u0 px c0 {1,S} -3 [Cs,O] u0 px c0 {1,S} -4 [Cs,O] u0 px c0 {1,S} +2 O u0 c0 {1,S} +3 [Cs,O] u0 c0 {1,S} +4 [Cs,O] u0 c0 {1,S} """, kinetics = None, ) entry( - index = 78, + index = 57, label = "C_rad/NDMustS", group = """ 1 *2 C u1 {2,S} {3,S} {4,S} -2 S2s u0 px c0 {1,S} -3 [Cs,O,S2s] u0 px c0 {1,S} -4 [Cs,O,S2s] u0 px c0 {1,S} +2 S2s u0 c0 {1,S} +3 [Cs,O,S2s] u0 c0 {1,S} +4 [Cs,O,S2s] u0 c0 {1,S} """, kinetics = None, ) entry( - index = 44, + index = 58, label = "C_rad/OneDe", group = """ 1 *2 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 [Cs,O,S2s] u0 px c0 {1,S} -4 [Cs,O,S2s] u0 px c0 {1,S} +3 [Cs,O,S2s] u0 c0 {1,S} +4 [Cs,O,S2s] u0 c0 {1,S} """, kinetics = None, ) entry( - index = 45, + index = 59, label = "C_rad/OD_Cs2", group = """ 1 *2 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 Cs u0 px c0 {1,S} -4 Cs u0 px c0 {1,S} +3 Cs u0 c0 {1,S} +4 Cs u0 c0 {1,S} """, kinetics = None, ) entry( - index = 46, + index = 60, label = "C_rad/ODMustO", group = """ 1 *2 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 O u0 px c0 {1,S} -4 [Cs,O,S2s] u0 px c0 {1,S} +3 O u0 c0 {1,S} +4 [Cs,O,S2s] u0 c0 {1,S} """, kinetics = None, ) entry( - index = 47, + index = 61, label = "C_rad/TwoDe", group = """ 1 *2 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cs,O,S2s] u0 px c0 {1,S} +4 [Cs,O,S2s] u0 c0 {1,S} """, kinetics = None, ) entry( - index = 48, + index = 62, label = "C_rad/TD_Cs", group = """ 1 *2 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 Cs u0 px c0 {1,S} +4 Cs u0 c0 {1,S} """, kinetics = None, ) entry( - index = 49, + index = 63, label = "C_rad/TDMustO", group = """ 1 *2 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 O u0 px c0 {1,S} +4 O u0 c0 {1,S} """, kinetics = None, ) entry( - index = 50, + index = 64, label = "C_rad/ThreeDe", group = """ @@ -780,60 +835,6 @@ kinetics = None, ) -entry( - index = 51, - label = "S_rad", - group = -""" -1 *2 S u1 -""", - kinetics = None, -) - -entry( - index = 52, - label = "S_pri_rad", - group = -""" -1 *2 S u1 {2,S} -2 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 53, - label = "S_sec_rad", - group = -""" -1 *2 S u1 {2,S} -2 R!H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 54, - label = "S_rad/NonDe", - group = -""" -1 *2 S u1 {2,S} -2 [Cs,O,S2s] u0 px c0 {1,S} -""", - kinetics = None, -) - -entry( - index = 55, - label = "S_rad/OneDe", - group = -""" -1 *2 S u1 {2,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -""", - kinetics = None, -) - tree( """ L1: COm diff --git a/input/kinetics/families/R_Addition_COm/rules.py b/input/kinetics/families/R_Addition_COm/rules.py index b589dcc7da..8f71d4860c 100644 --- a/input/kinetics/families/R_Addition_COm/rules.py +++ b/input/kinetics/families/R_Addition_COm/rules.py @@ -35,7 +35,7 @@ Tmin = (345, 'K'), Tmax = (449, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Arai et al [102].""", longDesc = u""" @@ -103,7 +103,7 @@ Tmin = (305, 'K'), Tmax = (375, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Gordon et al [103].""", longDesc = u""" @@ -141,7 +141,7 @@ Tmin = (300, 'K'), Tmax = (500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Baulch et al. [94]""", longDesc = u""" @@ -177,7 +177,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang et al [89] literature review.""", longDesc = u""" @@ -211,7 +211,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang et al [89] literature review.""", longDesc = u""" @@ -247,7 +247,7 @@ Tmin = (295, 'K'), Tmax = (500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Nam et al [104].""", longDesc = u""" @@ -329,7 +329,7 @@ Tmin = (250, 'K'), Tmax = (2500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Wang et al. [105].""", longDesc = u""" @@ -360,7 +360,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations with 1dHR corrections""", longDesc = u""" @@ -385,7 +385,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations with 1dHR corrections""", longDesc = u""" @@ -410,7 +410,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations with 1dHR corrections""", longDesc = u""" @@ -435,7 +435,7 @@ Tmin = (600, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""MRH CBS-QB3 calculations with 1dHR corrections""", longDesc = u""" @@ -460,7 +460,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""CAC CBS-QB3 calcs, HO""", ) diff --git a/input/kinetics/families/R_Addition_COm/training/dictionary.txt b/input/kinetics/families/R_Addition_COm/training/dictionary.txt index 82298ec3ae..69a3e6b58a 100644 --- a/input/kinetics/families/R_Addition_COm/training/dictionary.txt +++ b/input/kinetics/families/R_Addition_COm/training/dictionary.txt @@ -1,3 +1,12 @@ +C2H3O +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u1 p0 c0 {1,S} {6,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *3 O u0 p2 c0 {2,D} + CH3 multiplicity 2 1 *2 C u1 p0 c0 {2,S} {3,S} {4,S} @@ -9,14 +18,15 @@ CO 1 *1 C u0 p1 c-1 {2,T} 2 *3 O u0 p1 c+1 {1,T} -C2H3O +C2H5 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *1 C u1 p0 c0 {1,S} {6,D} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u1 p0 c0 {1,S} {6,S} {7,S} 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} -6 *3 O u0 p2 c0 {2,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} C3H5O multiplicity 2 @@ -30,13 +40,3 @@ multiplicity 2 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {4,S} -C2H5 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *2 C u1 p0 c0 {1,S} {6,S} {7,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} - diff --git a/input/kinetics/families/R_Addition_COm/training/reactions.py b/input/kinetics/families/R_Addition_COm/training/reactions.py index 0730857ebb..4cb402feec 100644 --- a/input/kinetics/families/R_Addition_COm/training/reactions.py +++ b/input/kinetics/families/R_Addition_COm/training/reactions.py @@ -8,7 +8,7 @@ group additivity values in this file. """ entry( - index = 1, + index = 0, label = "CH3 + CO <=> C2H3O", degeneracy = 1.0, kinetics = Arrhenius( @@ -17,17 +17,16 @@ Ea = (6.013, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, reference = Article( - authors = ['Senosiain, J. P.', 'Klippenstein, S. J.', 'Miller, J. A.'], - title = u'Pathways and Rate Coefficients for the Decomposition of Vinoxy and Acetyl Radicals', - journal = 'The Journal of Physical Chemistry A', - volume = '110 (17)', - pages = '5772-5781', - year = '2006', + authors = ["'Senosiain, J. P.'", "'Klippenstein, S. J.'", "'Miller, J. A.'"], + title = 'Pathways and Rate Coefficients for the Decomposition of Vinoxy and Acetyl Radicals', + journal = "'The Journal of Physical Chemistry A'", + volume = "'110 (17)'", + pages = """'5772-5781'""", + year = "'2006'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" RQCISD(T)/cc-pVinfZ //UQCISD/UB3LYP @@ -35,21 +34,20 @@ ) entry( - index = 2, + index = 1, label = "C2H3O <=> CO + CH3", degeneracy = 1.0, kinetics = Arrhenius(A=(1.07e+12, 's^-1'), n=0.63, Ea=(70698, 'J/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = ['Senosiain, J. P.', 'Klippenstein, S. J.', 'Miller, J. A.'], - title = u'Pathways and Rate Coefficients for the Decomposition of Vinoxy and Acetyl Radicals', - journal = 'The Journal of Physical Chemistry A', - volume = '110 (17)', - pages = '5772-5781', - year = '2006', + authors = ["'Senosiain, J. P.'", "'Klippenstein, S. J.'", "'Miller, J. A.'"], + title = 'Pathways and Rate Coefficients for the Decomposition of Vinoxy and Acetyl Radicals', + journal = "'The Journal of Physical Chemistry A'", + volume = "'110 (17)'", + pages = """'5772-5781'""", + year = "'2006'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" RQCISD(T)/cc-pVinfZ //UQCISD/UB3LYP @@ -57,21 +55,20 @@ ) entry( - index = 3, + index = 2, label = "C3H5O <=> CO + C2H5", degeneracy = 1.0, kinetics = Arrhenius(A=(8.417e+12, 's^-1'), n=0.428, Ea=(15.009, 'kcal/mol'), T0=(1, 'K')), - rank = 2, reference = Article( - authors = ['Zador, J.', 'Miller, J. A.'], - title = u'Adventures on the C3H5O potential energy surface: OH + propyne, OH + allene and related reactions', - journal = 'Proceedings of the Combustion Institute', - volume = '35 (1)', - pages = '181-188', - year = '2015', + authors = ["'Zador, J.'", "'Miller, J. A.'"], + title = 'Adventures on the C3H5O potential energy surface: OH + propyne, OH + allene and related reactions', + journal = "'Proceedings of the Combustion Institute'", + volume = "'35 (1)'", + pages = """'181-188'""", + year = "'2015'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 4, longDesc = u""" UCCSD(T)-F12b/cc-pVQZ-F12//M06-2X/6-311++G(d,p) From ee9cd2bc4cb3af9100712bb83aeb7208ce142ebf Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Thu, 14 Jun 2018 15:12:16 -0400 Subject: [PATCH 167/203] rank update R_Addition_CSm --- .../families/R_Addition_CSm/groups.py | 299 +++++++++--------- .../kinetics/families/R_Addition_CSm/rules.py | 6 +- 2 files changed, 153 insertions(+), 152 deletions(-) diff --git a/input/kinetics/families/R_Addition_CSm/groups.py b/input/kinetics/families/R_Addition_CSm/groups.py index 16bc589aaa..76c914a5d2 100644 --- a/input/kinetics/families/R_Addition_CSm/groups.py +++ b/input/kinetics/families/R_Addition_CSm/groups.py @@ -11,6 +11,7 @@ reverse = "CSM_Elimination_From_Thiocarbonyl" +reversible = True recipe(actions=[ ['LOSE_PAIR', '*1', '1'], ['CHANGE_BOND', '*1', -1, '*3'], @@ -21,7 +22,7 @@ ]) entry( - index = 1, + index = 0, label = "CSm", group = """ @@ -32,7 +33,7 @@ ) entry( - index = 2, + index = 1, label = "Y_rad", group = """ @@ -42,7 +43,7 @@ ) entry( - index = 3, + index = 2, label = "H_rad", group = """ @@ -52,7 +53,7 @@ ) entry( - index = 4, + index = 3, label = "O_rad", group = """ @@ -62,7 +63,7 @@ ) entry( - index = 5, + index = 4, label = "O_pri_rad", group = """ @@ -73,7 +74,7 @@ ) entry( - index = 6, + index = 5, label = "O_sec_rad", group = """ @@ -84,29 +85,83 @@ ) entry( - index = 7, + index = 6, label = "O_rad/NonDe", group = """ -1 *2 O u1 {2,S} -2 [Cs,O,S2s] u0 px c0 {1,S} +1 *2 O u1 {2,S} +2 [Cs,O,S2s] u0 c0 {1,S} """, kinetics = None, ) entry( - index = 8, + index = 7, label = "O_rad/OneDe", group = """ -1 *2 O u1 {2,S} +1 *2 O u1 {2,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) +entry( + index = 8, + label = "S_rad", + group = +""" +1 *2 S u1 +""", + kinetics = None, +) + entry( index = 9, + label = "S_pri_rad", + group = +""" +1 *2 S u1 {2,S} +2 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 10, + label = "S_sec_rad", + group = +""" +1 *2 S u1 {2,S} +2 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 11, + label = "S_rad/NonDe", + group = +""" +1 *2 S u1 {2,S} +2 [Cs,O,S2s] u0 c0 {1,S} +""", + kinetics = None, +) + +entry( + index = 12, + label = "S_rad/OneDe", + group = +""" +1 *2 S u1 {2,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 13, label = "Ct_rad", group = """ @@ -117,7 +172,7 @@ ) entry( - index = 10, + index = 14, label = "CO_rad", group = """ @@ -128,7 +183,7 @@ ) entry( - index = 11, + index = 15, label = "CO_pri_rad", group = """ @@ -140,7 +195,7 @@ ) entry( - index = 12, + index = 16, label = "CO_sec_rad", group = """ @@ -152,7 +207,7 @@ ) entry( - index = 70, + index = 17, label = "CS_rad", group = """ @@ -163,7 +218,7 @@ ) entry( - index = 71, + index = 18, label = "CS_pri_rad", group = """ @@ -175,7 +230,7 @@ ) entry( - index = 72, + index = 19, label = "CS_sec_rad", group = """ @@ -187,7 +242,7 @@ ) entry( - index = 13, + index = 20, label = "Cd_rad", group = """ @@ -199,7 +254,7 @@ ) entry( - index = 14, + index = 21, label = "Cd_pri_rad", group = """ @@ -211,7 +266,7 @@ ) entry( - index = 15, + index = 22, label = "Cd_sec_rad", group = """ @@ -223,19 +278,19 @@ ) entry( - index = 16, + index = 23, label = "Cd_rad/NonDe", group = """ -1 *2 C u1 {2,D} {3,S} -2 C u0 {1,D} -3 [Cs,O,S2s] u0 px c0 {1,S} +1 *2 C u1 {2,D} {3,S} +2 C u0 {1,D} +3 [Cs,O,S2s] u0 c0 {1,S} """, kinetics = None, ) entry( - index = 17, + index = 24, label = "Cd_rad/OneDe", group = """ @@ -247,7 +302,7 @@ ) entry( - index = 18, + index = 25, label = "Cb_rad", group = """ @@ -259,7 +314,7 @@ ) entry( - index = 19, + index = 26, label = "Cs_rad", group = """ @@ -272,7 +327,7 @@ ) entry( - index = 20, + index = 27, label = "C_methyl", group = """ @@ -285,7 +340,7 @@ ) entry( - index = 21, + index = 28, label = "C_pri_rad", group = """ @@ -298,7 +353,7 @@ ) entry( - index = 22, + index = 29, label = "C_rad/H2/Cs", group = """ @@ -311,7 +366,7 @@ ) entry( - index = 23, + index = 30, label = "CH2CH3", group = """ @@ -327,7 +382,7 @@ ) entry( - index = 24, + index = 31, label = "CH2CH2CH3", group = """ @@ -346,7 +401,7 @@ ) entry( - index = 25, + index = 32, label = "C_rad/H2/Cd", group = """ @@ -359,7 +414,7 @@ ) entry( - index = 26, + index = 33, label = "C_rad/H2/Ct", group = """ @@ -372,7 +427,7 @@ ) entry( - index = 27, + index = 34, label = "C_rad/H2/Cb", group = """ @@ -385,7 +440,7 @@ ) entry( - index = 28, + index = 35, label = "C_rad/H2/CO", group = """ @@ -398,7 +453,7 @@ ) entry( - index = 29, + index = 36, label = "C_rad/H2/O", group = """ @@ -411,7 +466,7 @@ ) entry( - index = 72, + index = 37, label = "C_rad/H2/CS", group = """ @@ -424,7 +479,7 @@ ) entry( - index = 73, + index = 38, label = "C_rad/H2/S", group = """ @@ -437,7 +492,7 @@ ) entry( - index = 30, + index = 39, label = "C_sec_rad", group = """ @@ -450,7 +505,7 @@ ) entry( - index = 31, + index = 40, label = "C_rad/H/NonDeC", group = """ @@ -463,7 +518,7 @@ ) entry( - index = 32, + index = 41, label = "CH(CH3)2", group = """ @@ -482,7 +537,7 @@ ) entry( - index = 33, + index = 42, label = "C_rad/H/NonDeO", group = """ @@ -495,7 +550,7 @@ ) entry( - index = 34, + index = 43, label = "C_rad/H/CsO", group = """ @@ -508,7 +563,7 @@ ) entry( - index = 35, + index = 44, label = "C_rad/H/O2", group = """ @@ -521,85 +576,85 @@ ) entry( - index = 74, + index = 45, label = "C_rad/H/NonDeS", group = """ 1 *2 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} 3 [S,C] u0 {1,S} -4 [Cs,O,S2s] u0 px c0 {1,S} +4 [Cs,O,S2s] u0 c0 {1,S} """, kinetics = None, ) entry( - index = 75, + index = 46, label = "C_rad/H/CsS", group = """ -1 *2 C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 Cs u0 {1,S} -4 S2s u0 px c0 {1,S} +1 *2 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cs u0 {1,S} +4 S2s u0 c0 {1,S} """, kinetics = None, ) entry( - index = 76, + index = 47, label = "C_rad/H/S2", group = """ 1 *2 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} 3 S u0 {1,S} -4 [O,S2s] u0 px c0 {1,S} +4 [O,S2s] u0 c0 {1,S} """, kinetics = None, ) entry( - index = 36, + index = 48, label = "C_rad/H/OneDe", group = """ 1 *2 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cs,O,S2s] u0 px c0 {1,S} +4 [Cs,O,S2s] u0 c0 {1,S} """, kinetics = None, ) entry( - index = 37, + index = 49, label = "C_rad/H/OneDeC", group = """ 1 *2 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 Cs u0 px c0 {1,S} +4 Cs u0 c0 {1,S} """, kinetics = None, ) entry( - index = 38, + index = 50, label = "C_rad/H/OneDeO", group = """ 1 *2 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 O u0 px c0 {1,S} +4 O u0 c0 {1,S} """, kinetics = None, ) entry( - index = 77, + index = 51, label = "C_rad/H/OneDeS", group = """ @@ -612,7 +667,7 @@ ) entry( - index = 39, + index = 52, label = "C_rad/H/TwoDe", group = """ @@ -625,7 +680,7 @@ ) entry( - index = 40, + index = 53, label = "C_ter_rad", group = """ @@ -638,137 +693,137 @@ ) entry( - index = 41, + index = 54, label = "C_rad/NonDeC", group = """ -1 *2 C u1 {2,S} {3,S} {4,S} -2 [Cs,O,S2s] u0 px c0 {1,S} -3 [Cs,O,S2s] u0 px c0 {1,S} -4 [Cs,O,S2s] u0 px c0 {1,S} +1 *2 C u1 {2,S} {3,S} {4,S} +2 [Cs,O,S2s] u0 c0 {1,S} +3 [Cs,O,S2s] u0 c0 {1,S} +4 [Cs,O,S2s] u0 c0 {1,S} """, kinetics = None, ) entry( - index = 42, + index = 55, label = "C_rad/Cs3", group = """ 1 *2 C u1 {2,S} {3,S} {4,S} -2 Cs u0 px c0 {1,S} -3 Cs u0 px c0 {1,S} -4 Cs u0 px c0 {1,S} +2 Cs u0 c0 {1,S} +3 Cs u0 c0 {1,S} +4 Cs u0 c0 {1,S} """, kinetics = None, ) entry( - index = 43, + index = 56, label = "C_rad/NDMustO", group = """ 1 *2 C u1 {2,S} {3,S} {4,S} -2 O u0 px c0 {1,S} -3 [Cs,O] u0 px c0 {1,S} -4 [Cs,O] u0 px c0 {1,S} +2 O u0 c0 {1,S} +3 [Cs,O] u0 c0 {1,S} +4 [Cs,O] u0 c0 {1,S} """, kinetics = None, ) entry( - index = 78, + index = 57, label = "C_rad/NDMustS", group = """ 1 *2 C u1 {2,S} {3,S} {4,S} 2 S2s u0 p2 c0 {1,S} -3 [Cs,O,S2s] u0 px c0 {1,S} -4 [Cs,O,S2s] u0 px c0 {1,S} +3 [Cs,O,S2s] u0 c0 {1,S} +4 [Cs,O,S2s] u0 c0 {1,S} """, kinetics = None, ) entry( - index = 44, + index = 58, label = "C_rad/OneDe", group = """ 1 *2 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 [Cs,O,S2s] u0 px c0 {1,S} -4 [Cs,O,S2s] u0 px c0 {1,S} +3 [Cs,O,S2s] u0 c0 {1,S} +4 [Cs,O,S2s] u0 c0 {1,S} """, kinetics = None, ) entry( - index = 45, + index = 59, label = "C_rad/OD_Cs2", group = """ 1 *2 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 Cs u0 px c0 {1,S} -4 Cs u0 px c0 {1,S} +3 Cs u0 c0 {1,S} +4 Cs u0 c0 {1,S} """, kinetics = None, ) entry( - index = 46, + index = 60, label = "C_rad/ODMustO", group = """ 1 *2 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 O u0 px c0 {1,S} -4 [Cs,O,S2s] u0 px c0 {1,S} +3 O u0 c0 {1,S} +4 [Cs,O,S2s] u0 c0 {1,S} """, kinetics = None, ) entry( - index = 47, + index = 61, label = "C_rad/TwoDe", group = """ 1 *2 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cs,O,S2s] u0 px c0 {1,S} +4 [Cs,O,S2s] u0 c0 {1,S} """, kinetics = None, ) entry( - index = 48, + index = 62, label = "C_rad/TD_Cs", group = """ 1 *2 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 Cs u0 px c0 {1,S} +4 Cs u0 c0 {1,S} """, kinetics = None, ) entry( - index = 49, + index = 63, label = "C_rad/TDMustO", group = """ 1 *2 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 O u0 px c0 {1,S} +4 O u0 c0 {1,S} """, kinetics = None, ) entry( - index = 50, + index = 64, label = "C_rad/ThreeDe", group = """ @@ -780,60 +835,6 @@ kinetics = None, ) -entry( - index = 51, - label = "S_rad", - group = -""" -1 *2 S u1 -""", - kinetics = None, -) - -entry( - index = 52, - label = "S_pri_rad", - group = -""" -1 *2 S u1 {2,S} -2 H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 53, - label = "S_sec_rad", - group = -""" -1 *2 S u1 {2,S} -2 R!H u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 54, - label = "S_rad/NonDe", - group = -""" -1 *2 S u1 {2,S} -2 [Cs,O,S2s] u0 px c0 {1,S} -""", - kinetics = None, -) - -entry( - index = 55, - label = "S_rad/OneDe", - group = -""" -1 *2 S u1 {2,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -""", - kinetics = None, -) - tree( """ L1: CSm diff --git a/input/kinetics/families/R_Addition_CSm/rules.py b/input/kinetics/families/R_Addition_CSm/rules.py index c195b78e27..062825eee1 100644 --- a/input/kinetics/families/R_Addition_CSm/rules.py +++ b/input/kinetics/families/R_Addition_CSm/rules.py @@ -32,7 +32,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Guessed from CO+H_rad""", ) @@ -47,7 +47,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CAC CBS-QB3 calc (using methyl group), HO Approx""", ) @@ -62,7 +62,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CAC CBS-QB3 calc (using ethyl group), HO approx""", ) From 27f91b47d0909d3e9e0df3a9caaf378ae2537aaf Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Thu, 14 Jun 2018 15:15:53 -0400 Subject: [PATCH 168/203] rank update R_Addition_MultipleBond --- .../R_Addition_MultipleBond/groups.py | 15571 ++++++++-------- .../families/R_Addition_MultipleBond/rules.py | 6041 +++--- .../training/dictionary.txt | 10373 +++++----- .../training/reactions.py | 1170 +- 4 files changed, 16551 insertions(+), 16604 deletions(-) diff --git a/input/kinetics/families/R_Addition_MultipleBond/groups.py b/input/kinetics/families/R_Addition_MultipleBond/groups.py index 0f3ff5926a..20013e1124 100644 --- a/input/kinetics/families/R_Addition_MultipleBond/groups.py +++ b/input/kinetics/families/R_Addition_MultipleBond/groups.py @@ -11,6 +11,7 @@ reverse = "Beta_Scission" +reversible = True recipe(actions=[ ['CHANGE_BOND', '*1', -1, '*2'], ['FORM_BOND', '*1', 1, '*3'], @@ -19,9 +20,9 @@ ]) entry( - index = 1, + index = 0, label = "R_R", - group = + group = """ 1 *1 R!H u0 {2,[D,T,B]} 2 *2 R!H u0 {1,[D,T,B]} @@ -30,1464 +31,1369 @@ ) entry( - index = 2, + index = 1, label = "YJ", group = "OR{HJ, Y_1centerquadrad, Y_1centertrirad, Y_1centerbirad, CJ, OJ, SJ, NJ}", kinetics = None, ) entry( - index = 3, - label = "Cd_R", + index = 2, + label = "Cb_Cb", group = """ -1 *1 C u0 {2,D} -2 *2 R!H u0 {1,D} +1 *1 [Cb,Cbf] u0 {2,B} +2 *2 [Cb,Cbf] u0 {1,B} """, kinetics = None, ) entry( - index = 4, - label = "Cdd_Od", + index = 3, + label = "Cb-R!H_Cb", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 O2d u0 {1,D} -3 R!H u0 {1,D} +1 *1 [Cb,Cbf] u0 {2,B} {3,[S,B]} {4,B} +2 *2 [Cb,Cbf] u0 {1,B} +3 R!H u0 {1,[S,B]} +4 [Cb,Cbf] u0 {1,B} """, kinetics = None, ) entry( - index = 1500, - label = "Cdd_Od-N3d", - group = + index = 4, + label = "Cb-R!H_Cb-R!H", + group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 O2d u0 {1,D} -3 N3d u0 {1,D} +1 *1 [Cb,Cbf] u0 {2,B} {3,B} {5,[S,B]} +2 *2 [Cb,Cbf] u0 {1,B} {4,B} {6,[S,B]} +3 [Cb,Cbf] u0 {1,B} +4 [Cb,Cbf] u0 {2,B} +5 R!H u0 {1,[S,B]} +6 R!H u0 {2,[S,B]} """, kinetics = None, ) entry( index = 5, - label = "CO2", + label = "Cb-indeneDe_Cb-indeneNde", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 O2d u0 {1,D} -3 O2d u0 {1,D} +1 *1 Cb u0 {2,B} {3,S} {6,B} +2 *2 Cb u0 {1,B} {4,S} {7,B} +3 Cd u0 {1,S} {5,D} +4 C u0 {2,S} {5,S} +5 Cd u0 {3,D} {4,S} +6 [Cb,Cbf] u0 {1,B} +7 [Cb,Cbf] u0 {2,B} """, kinetics = None, ) entry( index = 6, - label = "Ck_O", + label = "Cb-indeneNde_Cb-indene_De", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 O2d u0 {1,D} -3 C u0 {1,D} +1 *2 Cb u0 {2,B} {3,S} {6,B} +2 *1 Cb u0 {1,B} {4,S} {7,B} +3 Cd u0 {1,S} {5,D} +4 C u0 {2,S} {5,S} +5 Cd u0 {3,D} {4,S} +6 [Cb,Cbf] u0 {1,B} +7 [Cb,Cbf] u0 {2,B} """, kinetics = None, ) entry( index = 7, - label = "C=S_O", + label = "Cb-benzofuranNde_Cb-benzofuranDe", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 O2d u0 {1,D} -3 S u0 {1,D} +1 *1 Cb u0 {2,B} {3,S} {6,B} +2 *2 Cb u0 {1,B} {4,S} {7,B} +3 O u0 {1,S} {5,S} +4 C u0 {2,S} {5,D} +5 C u0 {3,S} {4,D} +6 [Cb,Cbf] u0 {1,B} +7 [Cb,Cbf] u0 {2,B} """, kinetics = None, ) entry( index = 8, - label = "CO_O", + label = "Cb-R!H_Cb-H", group = """ -1 *1 CO u0 {2,D} -2 *2 O2d u0 {1,D} +1 *1 [Cb,Cbf] u0 {2,B} {3,[S,B]} {5,B} +2 *2 [Cb,Cbf] u0 {1,B} {4,S} +3 R!H u0 {1,[S,B]} +4 H u0 {2,S} +5 [Cb,Cbf] u0 {1,B} """, kinetics = None, ) entry( index = 9, - label = "CO-HH_O", + label = "Cb-C-cyclic_Cb-H", group = """ -1 *1 CO u0 {2,D} {3,S} {4,S} -2 *2 O2d u0 {1,D} -3 H u0 {1,S} -4 H u0 {1,S} +1 *1 [Cb,Cbf] u0 {2,B} {3,B} {4,[S,B]} +2 *2 Cb u0 {1,B} {8,S} +3 [Cb,Cbf] u0 {1,B} {7,[S,B]} +4 C u0 {1,[S,B]} {5,[S,D,T,B]} +5 C u0 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 C u0 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 C u0 {3,[S,B]} {6,[S,D,T,B]} +8 H u0 {2,S} """, kinetics = None, ) entry( index = 10, - label = "CO-NdH_O", + label = "Cbf-Cb-cyclic_Cb-H", group = """ -1 *1 CO u0 {2,D} {3,S} {4,S} -2 *2 O2d u0 {1,D} -3 H u0 {1,S} -4 [Cs,O2s,S2s] u0 {1,S} +1 *1 Cbf u0 {2,B} {3,B} {4,B} +2 *2 Cb u0 {1,B} {8,S} +3 Cbf u0 {1,B} {7,B} +4 [Cb,Cbf] u0 {1,B} {5,B} +5 [Cb,Cbf] u0 {4,B} {6,B} +6 [Cb,Cbf] u0 {5,B} {7,B} +7 [Cb,Cbf] u0 {3,B} {6,B} +8 H u0 {2,S} """, kinetics = None, ) entry( index = 11, - label = "CO-CsH_O", + label = "Cb-Cd_Cb-H", group = """ -1 *1 CO u0 {2,D} {3,S} {4,S} -2 *2 O2d u0 {1,D} -3 H u0 {1,S} -4 Cs u0 {1,S} +1 *1 Cb u0 {2,B} {3,S} {5,B} +2 *2 Cb u0 {1,B} {4,S} +3 Cd u0 {1,S} +4 H u0 {2,S} +5 Cb u0 {1,B} """, kinetics = None, ) entry( index = 12, - label = "CO-DeH_O", + label = "Cb-Cs_Cb-H", group = """ -1 *1 CO u0 {2,D} {3,S} {4,S} -2 *2 O2d u0 {1,D} -3 H u0 {1,S} -4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +1 *1 Cb u0 {2,B} {3,S} {5,B} +2 *2 Cb u0 {1,B} {4,S} +3 Cs u0 {1,S} +4 H u0 {2,S} +5 Cb u0 {1,B} """, kinetics = None, ) entry( - index = 14, - label = "CO-CdH_O", + index = 13, + label = "Cb-H_Cb", group = """ -1 *1 CO u0 {2,D} {3,S} {4,S} -2 *2 O2d u0 {1,D} -3 H u0 {1,S} -4 Cd u0 {1,S} +1 *1 Cb u0 {2,B} {3,S} +2 *2 [Cb,Cbf] u0 {1,B} +3 H u0 {1,S} """, kinetics = None, ) entry( index = 14, - label = "CO-CtH_O", + label = "Cb-H_Cb-R!H", group = """ -1 *1 CO u0 {2,D} {3,S} {4,S} -2 *2 O2d u0 {1,D} -3 H u0 {1,S} -4 Ct u0 {1,S} +1 *1 Cb u0 {2,B} {3,S} +2 *2 [Cb,Cbf] u0 {1,B} {4,[S,B]} {5,B} +3 H u0 {1,S} +4 R!H u0 {2,[S,B]} +5 [Cb,Cbf] u0 {2,B} """, kinetics = None, ) entry( - index = 13, - label = "CO-NdNd_O", + index = 15, + label = "Cb-H_Cb-indeneNde", group = """ -1 *1 CO u0 {2,D} {3,S} {4,S} -2 *2 O2d u0 {1,D} -3 [Cs,O2s,S2s] u0 {1,S} -4 [Cs,O2s,S2s] u0 {1,S} +1 Cb u0 {2,B} {4,S} +2 *2 Cb u0 {1,B} {3,B} {5,S} +3 *1 Cb u0 {2,B} {7,S} +4 Cd u0 {1,S} {6,D} +5 C u0 {2,S} {6,S} +6 Cd u0 {4,D} {5,S} +7 H u0 {3,S} """, kinetics = None, ) entry( - index = 14, - label = "CO-CsCs_O", + index = 16, + label = "Cb-H_Cbf-Cb", group = """ -1 *1 CO u0 {2,D} {3,S} {4,S} -2 *2 O2d u0 {1,D} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 *1 Cb u0 {2,B} {3,S} +2 *2 Cbf u0 {1,B} {4,B} {5,B} +3 H u0 {1,S} +4 [Cb,Cbf] u0 {2,B} +5 [Cb,Cbf] u0 {2,B} """, kinetics = None, ) entry( - index = 14, - label = "CO-DeNd_O", + index = 17, + label = "Cb-H-Ortho_Cb-C", group = """ -1 *1 CO u0 {2,D} {3,S} {4,S} -2 *2 O2d u0 {1,D} -3 [Cs,O2s,S2s] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +1 *1 Cb u0 {2,B} {3,S} +2 *2 Cb u0 {1,B} {4,S} {5,B} +3 H u0 {1,S} +4 C u0 {2,S} +5 [Cb,Cbf] u0 {2,B} """, kinetics = None, ) entry( - index = 15, - label = "CO-CdCs_O", + index = 18, + label = "Cb-H_Cb-H", group = """ -1 *1 CO u0 {2,D} {3,S} {4,S} -2 *2 O2d u0 {1,D} -3 Cs u0 {1,S} -4 Cd u0 {1,S} +1 *1 Cb u0 {2,B} {3,S} +2 *2 Cb u0 {1,B} {4,S} +3 H u0 {1,S} +4 H u0 {2,S} """, kinetics = None, ) entry( - index = 15, - label = "CO-CtCs_O", + index = 19, + label = "Cb-H-Meta_Cb-H", group = """ -1 *1 CO u0 {2,D} {3,S} {4,S} -2 *2 O2d u0 {1,D} -3 Cs u0 {1,S} -4 Ct u0 {1,S} +1 *1 Cb u0 {2,B} {6,S} +2 *2 Cb u0 {1,B} {3,B} {5,S} +3 [Cb,Cbf] u0 {2,B} {4,S} +4 R!H u0 {3,S} +5 H u0 {2,S} +6 H u0 {1,S} """, kinetics = None, ) entry( - index = 15, - label = "CO-DeDe_O", + index = 20, + label = "Cb-H-Para_Cb-H", group = """ -1 *1 CO u0 {2,D} {3,S} {4,S} -2 *2 O2d u0 {1,D} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +1 *1 Cb u0 {2,B} {7,S} +2 *2 Cb u0 {1,B} {4,B} {6,S} +3 [Cb,Cbf] u0 {4,B} {5,S} +4 [Cb,Cbf] u0 {2,B} {3,B} +5 R!H u0 {3,S} +6 H u0 {2,S} +7 H u0 {1,S} """, kinetics = None, ) entry( - index = 16, - label = "Cdd_Sd", + index = 21, + label = "Cb-H_Cb-H_o_ketene", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 S2d u0 p2 {1,D} -3 R!H u0 {1,D} +1 *1 Cb u0 {2,B} {3,B} {4,S} +2 *2 Cb u0 {1,B} {5,S} +3 Cb u0 {1,B} {6,S} +4 H u0 {1,S} +5 H u0 {2,S} +6 Cd u0 {3,S} {7,D} +7 Cdd u0 {6,D} {8,D} +8 O u0 {7,D} """, kinetics = None, ) entry( - index = 17, - label = "Cdd-Sd_Sd", + index = 22, + label = "Cd_R", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 S2d u0 p2 {1,D} -3 S2d u0 p2 {1,D} +1 *1 C u0 {2,D} +2 *2 R!H u0 {1,D} """, kinetics = None, ) entry( - index = 18, - label = "Cds_Cdd", + index = 23, + label = "Cdd_Od", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} -3 R ux {1,S} -4 R ux {1,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 O2d u0 {1,D} +3 R!H u0 {1,D} """, kinetics = None, ) entry( - index = 19, - label = "Cds_Ca", + index = 24, + label = "CO2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 R ux {1,S} -4 R ux {1,S} -5 C u0 {2,D} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 O2d u0 {1,D} +3 O2d u0 {1,D} """, kinetics = None, ) entry( - index = 20, - label = "Cds-HH_Ca", + index = 25, + label = "Ck_O", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 H u0 {1,S} -4 H u0 {1,S} -5 C u0 {2,D} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 O2d u0 {1,D} +3 C u0 {1,D} """, kinetics = None, ) entry( - index = 21, - label = "Cds-CsH_Ca", + index = 26, + label = "C=S_O", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 H u0 {1,S} -4 Cs u0 {1,S} -5 C u0 {2,D} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 O2d u0 {1,D} +3 S u0 {1,D} """, kinetics = None, ) entry( - index = 22, - label = "Cds-CsCs_Ca", + index = 27, + label = "Cdd_Od-N3d", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 C u0 {2,D} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 O2d u0 {1,D} +3 N3d u0 {1,D} """, kinetics = None, ) entry( - index = 23, - label = "Cds-OneDeH_Ca", + index = 28, + label = "CO_O", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 H u0 {1,S} -4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -5 C u0 {2,D} +1 *1 CO u0 {2,D} +2 *2 O2d u0 {1,D} """, kinetics = None, ) entry( - index = 24, - label = "Cds-CtH_Ca", + index = 29, + label = "CO-HH_O", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 O2d u0 {1,D} 3 H u0 {1,S} -4 Ct u0 {1,S} -5 C u0 {2,D} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 25, - label = "Cds-CbH_Ca", + index = 30, + label = "CO-NdH_O", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 H u0 {1,S} -4 Cb u0 {1,S} -5 C u0 {2,D} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 O2d u0 {1,D} +3 H u0 {1,S} +4 [Cs,O2s,S2s] u0 {1,S} """, kinetics = None, ) entry( - index = 26, - label = "Cds-COH_Ca", + index = 31, + label = "CO-CsH_O", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 O2d u0 {1,D} 3 H u0 {1,S} -4 CO u0 {1,S} -5 C u0 {2,D} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 27, - label = "Cds-CdH_Ca", + index = 32, + label = "CO-DeH_O", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 H u0 {1,S} -4 Cd u0 {1,S} {6,D} -5 C u0 {2,D} -6 C u0 {4,D} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 O2d u0 {1,D} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} """, kinetics = None, ) entry( - index = 28, - label = "Cds-C=SH_Ca", + index = 33, + label = "CO-CdH_O", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 O2d u0 {1,D} 3 H u0 {1,S} -4 CS u0 {1,S} -5 C u0 {2,D} +4 Cd u0 {1,S} """, kinetics = None, ) entry( - index = 29, - label = "Cds-OneDeCs_Ca", + index = 34, + label = "CO-CtH_O", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 Cs u0 {1,S} -4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -5 C u0 {2,D} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 O2d u0 {1,D} +3 H u0 {1,S} +4 Ct u0 {1,S} """, kinetics = None, ) entry( - index = 30, - label = "Cds-CtCs_Ca", + index = 35, + label = "CO-NdNd_O", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 Cs u0 {1,S} -4 Ct u0 {1,S} -5 C u0 {2,D} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 O2d u0 {1,D} +3 [Cs,O2s,S2s] u0 {1,S} +4 [Cs,O2s,S2s] u0 {1,S} """, kinetics = None, ) entry( - index = 31, - label = "Cds-CbCs_Ca", + index = 36, + label = "CO-CsCs_O", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 O2d u0 {1,D} 3 Cs u0 {1,S} -4 Cb u0 {1,S} -5 C u0 {2,D} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 32, - label = "Cds-COCs_Ca", + index = 37, + label = "CO-DeNd_O", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 Cs u0 {1,S} -4 CO u0 {1,S} -5 C u0 {2,D} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 O2d u0 {1,D} +3 [Cs,O2s,S2s] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} """, kinetics = None, ) entry( - index = 33, - label = "Cds-CdCs_Ca", + index = 38, + label = "CO-CdCs_O", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 O2d u0 {1,D} 3 Cs u0 {1,S} -4 Cd u0 {1,S} {6,D} -5 C u0 {2,D} -6 C u0 {4,D} +4 Cd u0 {1,S} """, kinetics = None, ) entry( - index = 34, - label = "Cds-C=SCs_Ca", + index = 39, + label = "CO-CtCs_O", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 O2d u0 {1,D} 3 Cs u0 {1,S} -4 CS u0 {1,S} -5 C u0 {2,D} +4 Ct u0 {1,S} """, kinetics = None, ) entry( - index = 35, - label = "Cds-TwoDe_Ca", + index = 40, + label = "CO-DeDe_O", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} +1 *1 CO u0 {2,D} {3,S} {4,S} +2 *2 O2d u0 {1,D} 3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -5 C u0 {2,D} """, kinetics = None, ) entry( - index = 36, - label = "Cds-CtCt_Ca", + index = 41, + label = "Cdd_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 C u0 {2,D} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 S2d u0 p2 {1,D} +3 R!H u0 {1,D} """, kinetics = None, ) entry( - index = 37, - label = "Cds-CtCb_Ca", + index = 42, + label = "Cdd-Sd_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 Ct u0 {1,S} -4 Cb u0 {1,S} -5 C u0 {2,D} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 S2d u0 p2 {1,D} +3 S2d u0 p2 {1,D} """, kinetics = None, ) entry( - index = 38, - label = "Cds-CtCO_Ca", + index = 43, + label = "Cds_Cdd", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 Ct u0 {1,S} -4 CO u0 {1,S} -5 C u0 {2,D} +2 *2 Cdd u0 {1,D} +3 R ux {1,S} +4 R ux {1,S} """, kinetics = None, ) entry( - index = 39, - label = "Cds-CbCb_Ca", + index = 44, + label = "Cds_Ca", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} -3 Cb u0 {1,S} -4 Cb u0 {1,S} +3 R ux {1,S} +4 R ux {1,S} 5 C u0 {2,D} """, kinetics = None, ) entry( - index = 40, - label = "Cds-CbCO_Ca", + index = 45, + label = "Cds-HH_Ca", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} -3 Cb u0 {1,S} -4 CO u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} 5 C u0 {2,D} """, kinetics = None, ) entry( - index = 41, - label = "Cds-COCO_Ca", + index = 46, + label = "Cds-CsH_Ca", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} -3 CO u0 {1,S} -4 CO u0 {1,S} +3 H u0 {1,S} +4 Cs u0 {1,S} 5 C u0 {2,D} """, kinetics = None, ) entry( - index = 42, - label = "Cds-CdCt_Ca", + index = 47, + label = "Cds-CsCs_Ca", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Ct u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} 5 C u0 {2,D} -6 C u0 {3,D} """, kinetics = None, ) entry( - index = 43, - label = "Cds-CdCb_Ca", + index = 48, + label = "Cds-OneDeH_Ca", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cb u0 {1,S} -5 C u0 {2,D} -6 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 44, - label = "Cds-CdCO_Ca", + index = 49, + label = "Cds-CtH_Ca", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 CO u0 {1,S} +3 H u0 {1,S} +4 Ct u0 {1,S} 5 C u0 {2,D} -6 C u0 {3,D} """, kinetics = None, ) entry( - index = 45, - label = "Cds-CtC=S_Ca", + index = 50, + label = "Cds-CbH_Ca", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} -3 Ct u0 {1,S} -4 CS u0 {1,S} +3 H u0 {1,S} +4 Cb u0 {1,S} 5 C u0 {2,D} """, kinetics = None, ) entry( - index = 46, - label = "Cds-CbC=S_Ca", + index = 51, + label = "Cds-COH_Ca", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} -3 Cb u0 {1,S} -4 CS u0 {1,S} +3 H u0 {1,S} +4 CO u0 {1,S} 5 C u0 {2,D} """, kinetics = None, ) entry( - index = 47, - label = "Cds-COC=S_Ca", + index = 52, + label = "Cds-CdH_Ca", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} -3 CO u0 {1,S} -4 CS u0 {1,S} +3 H u0 {1,S} +4 Cd u0 {1,S} {6,D} 5 C u0 {2,D} +6 C u0 {4,D} """, kinetics = None, ) entry( - index = 48, - label = "Cds-CdCd_Ca", + index = 53, + label = "Cds-C=SH_Ca", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +3 H u0 {1,S} +4 CS u0 {1,S} 5 C u0 {2,D} -6 C u0 {3,D} -7 C u0 {4,D} """, kinetics = None, ) entry( - index = 49, - label = "Cds-CdC=S_Ca", + index = 54, + label = "Cds-OneDeCs_Ca", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 CS u0 {1,S} -5 C u0 {2,D} -6 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Cs u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 50, - label = "Cds-C=SC=S_Ca", + index = 55, + label = "Cds-CtCs_Ca", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} -3 CS u0 {1,S} -4 CS u0 {1,S} +3 Cs u0 {1,S} +4 Ct u0 {1,S} 5 C u0 {2,D} """, kinetics = None, ) entry( - index = 51, - label = "Cds_Ck", + index = 56, + label = "Cds-CbCs_Ca", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} -3 R ux {1,S} -4 R ux {1,S} -5 O2d u0 {2,D} +3 Cs u0 {1,S} +4 Cb u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 52, - label = "Cds-HH_Ck", + index = 57, + label = "Cds-COCs_Ca", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} -3 H u0 {1,S} -4 H u0 {1,S} -5 O2d u0 {2,D} +3 Cs u0 {1,S} +4 CO u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 53, - label = "Cds-CsH_Ck", + index = 58, + label = "Cds-CdCs_Ca", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} -3 H u0 {1,S} -4 Cs u0 {1,S} -5 O2d u0 {2,D} +3 Cs u0 {1,S} +4 Cd u0 {1,S} {6,D} +5 C u0 {2,D} +6 C u0 {4,D} """, kinetics = None, ) entry( - index = 54, - label = "Cds-CsCs_Ck", + index = 59, + label = "Cds-C=SCs_Ca", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cdd u0 {1,D} {5,D} 3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 O2d u0 {2,D} +4 CS u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 55, - label = "Cds-OneDeH_Ck", + index = 60, + label = "Cds-TwoDe_Ca", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 H u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} 4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -5 O2d u0 {2,D} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 56, - label = "Cds-OneDeCs_Ck", + index = 61, + label = "Cds-CtCt_Ca", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 Cs u0 {1,S} -4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -5 O2d u0 {2,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 57, - label = "Cds-TwoDe_Ck", + index = 62, + label = "Cds-CtCb_Ca", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cdd u0 {1,D} {5,D} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -5 O2d u0 {2,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Ct u0 {1,S} +4 Cb u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 58, - label = "Cdd_Cds", + index = 63, + label = "Cds-CtCO_Ca", group = """ -1 *1 Cdd u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} {4,S} -3 R u0 {2,S} -4 R u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Ct u0 {1,S} +4 CO u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 59, - label = "Ca_Cds", + index = 64, + label = "Cds-CbCb_Ca", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 R u0 {2,S} -5 R u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Cb u0 {1,S} +4 Cb u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 60, - label = "Ca_Cds-HH", + index = 65, + label = "Cds-CbCO_Ca", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 H u0 {2,S} -5 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Cb u0 {1,S} +4 CO u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 1062, - label = "Ca-Cdd_Cds-HH", + index = 66, + label = "Cds-COCO_Ca", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 Cdd u0 {1,D} -4 H u0 {2,S} -5 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 CO u0 {1,S} +4 CO u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 61, - label = "Ca_Cds-CsH", + index = 67, + label = "Cds-CdCt_Ca", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 Cs u0 {2,S} -5 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Ct u0 {1,S} +5 C u0 {2,D} +6 C u0 {3,D} """, kinetics = None, ) entry( - index = 62, - label = "Ca_Cds-CsCs", + index = 68, + label = "Cds-CdCb_Ca", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 Cs u0 {2,S} -5 Cs u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Cb u0 {1,S} +5 C u0 {2,D} +6 C u0 {3,D} """, kinetics = None, ) entry( - index = 63, - label = "Ca_Cds-OneDeH", + index = 69, + label = "Cds-CdCO_Ca", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -5 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 CO u0 {1,S} +5 C u0 {2,D} +6 C u0 {3,D} """, kinetics = None, ) entry( - index = 64, - label = "Ca_Cds-CtH", + index = 70, + label = "Cds-CtC=S_Ca", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 Ct u0 {2,S} -5 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Ct u0 {1,S} +4 CS u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 65, - label = "Ca_Cds-CbH", + index = 71, + label = "Cds-CbC=S_Ca", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 Cb u0 {2,S} -5 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Cb u0 {1,S} +4 CS u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 66, - label = "Ca_Cds-COH", + index = 72, + label = "Cds-COC=S_Ca", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 CO u0 {2,S} -5 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 CO u0 {1,S} +4 CS u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 67, - label = "Ca_Cds-CdH", + index = 73, + label = "Cds-CdCd_Ca", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 Cd u0 {2,S} {6,D} -5 H u0 {2,S} -6 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 Cd u0 {1,S} {7,D} +5 C u0 {2,D} +6 C u0 {3,D} +7 C u0 {4,D} """, kinetics = None, ) entry( - index = 68, - label = "Ca_Cds-C=SH", + index = 74, + label = "Cds-CdC=S_Ca", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 CS u0 {2,S} -5 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Cd u0 {1,S} {6,D} +4 CS u0 {1,S} +5 C u0 {2,D} +6 C u0 {3,D} """, kinetics = None, ) entry( - index = 69, - label = "Ca_Cds-OneDeCs", + index = 75, + label = "Cds-C=SC=S_Ca", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -5 Cs u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 CS u0 {1,S} +4 CS u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 70, - label = "Ca_Cds-CtCs", + index = 76, + label = "Cds_Ck", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 Ct u0 {2,S} -5 Cs u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 R ux {1,S} +4 R ux {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( - index = 71, - label = "Ca_Cds-CbCs", + index = 77, + label = "Cds-HH_Ck", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 Cb u0 {2,S} -5 Cs u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} +4 H u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( - index = 72, - label = "Ca_Cds-COCs", + index = 78, + label = "Cds-CsH_Ck", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 CO u0 {2,S} -5 Cs u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} +4 Cs u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( - index = 73, - label = "Ca_Cds-CdCs", + index = 79, + label = "Cds-CsCs_Ck", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 Cd u0 {2,S} {6,D} -5 Cs u0 {2,S} -6 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( - index = 74, - label = "Ca_Cds-C=SCs", + index = 80, + label = "Cds-OneDeH_Ck", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 CS u0 {2,S} -5 Cs u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( - index = 75, - label = "Ca_Cds-TwoDe", + index = 81, + label = "Cds-OneDeCs_Ck", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 Cs u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( - index = 76, - label = "Ca_Cds-CtCt", + index = 82, + label = "Cds-TwoDe_Ck", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 Ct u0 {2,S} -5 Ct u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cdd u0 {1,D} {5,D} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +5 O2d u0 {2,D} """, kinetics = None, ) entry( - index = 77, - label = "Ca_Cds-CtCb", + index = 83, + label = "Cdd_Cds", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 Ct u0 {2,S} -5 Cb u0 {2,S} +1 *1 Cdd u0 {2,D} +2 *2 Cd u0 {1,D} {3,S} {4,S} +3 R u0 {2,S} +4 R u0 {2,S} """, kinetics = None, ) entry( - index = 78, - label = "Ca_Cds-CtCO", + index = 84, + label = "Ca_Cds", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} 3 C u0 {1,D} -4 Ct u0 {2,S} -5 CO u0 {2,S} +4 R u0 {2,S} +5 R u0 {2,S} """, kinetics = None, ) entry( - index = 79, - label = "Ca_Cds-CbCb", + index = 85, + label = "Ca_Cds-HH", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} 3 C u0 {1,D} -4 Cb u0 {2,S} -5 Cb u0 {2,S} +4 H u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) entry( - index = 80, - label = "Ca_Cds-CbCO", + index = 86, + label = "Ca-Cdd_Cds-HH", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 Cb u0 {2,S} -5 CO u0 {2,S} +3 Cdd u0 {1,D} +4 H u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) entry( - index = 81, - label = "Ca_Cds-COCO", + index = 87, + label = "Ca_Cds-CsH", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} 3 C u0 {1,D} -4 CO u0 {2,S} -5 CO u0 {2,S} +4 Cs u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) entry( - index = 82, - label = "Ca_Cds-CdCt", + index = 88, + label = "Ca_Cds-CsCs", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} 3 C u0 {1,D} -4 Cd u0 {2,S} {6,D} -5 Ct u0 {2,S} -6 C u0 {4,D} +4 Cs u0 {2,S} +5 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 83, - label = "Ca_Cds-CdCb", + index = 89, + label = "Ca_Cds-OneDeH", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 Cd u0 {2,S} {6,D} -5 Cb u0 {2,S} -6 C u0 {4,D} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 C u0 {1,D} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) entry( - index = 84, - label = "Ca_Cds-CdCO", + index = 90, + label = "Ca_Cds-CtH", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} 3 C u0 {1,D} -4 Cd u0 {2,S} {6,D} -5 CO u0 {2,S} -6 C u0 {4,D} +4 Ct u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) entry( - index = 85, - label = "Ca_Cds-CtC=S", + index = 91, + label = "Ca_Cds-CbH", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} 3 C u0 {1,D} -4 Ct u0 {2,S} -5 CS u0 {2,S} +4 Cb u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) entry( - index = 86, - label = "Ca_Cds-CbC=S", + index = 92, + label = "Ca_Cds-COH", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} 3 C u0 {1,D} -4 Cb u0 {2,S} -5 CS u0 {2,S} +4 CO u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) entry( - index = 87, - label = "Ca_Cds-COC=S", + index = 93, + label = "Ca_Cds-CdH", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} 3 C u0 {1,D} -4 CO u0 {2,S} -5 CS u0 {2,S} +4 Cd u0 {2,S} {6,D} +5 H u0 {2,S} +6 C u0 {4,D} """, kinetics = None, ) entry( - index = 88, - label = "Ca_Cds-CdCd", + index = 94, + label = "Ca_Cds-C=SH", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} 3 C u0 {1,D} -4 Cd u0 {2,S} {6,D} -5 Cd u0 {2,S} {7,D} -6 C u0 {4,D} -7 C u0 {5,D} +4 CS u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) entry( - index = 1078, - label = "Ca_Cds-CdCdCdCdCd_cycle", + index = 95, + label = "Ca_Cds-OneDeCs", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 C u0 {1,D} -4 Cd u0 {2,S} {6,D} -5 Cd u0 {2,S} {7,D} {9,S} -6 Cd u0 {4,D} {8,S} -7 C u0 {5,D} -8 Cd u0 {6,S} {9,D} -9 Cd u0 {8,D} {5,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 C u0 {1,D} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +5 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 89, - label = "Ca_Cds-CdC=S", + index = 96, + label = "Ca_Cds-CtCs", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} 3 C u0 {1,D} -4 Cd u0 {2,S} {6,D} -5 CS u0 {2,S} -6 C u0 {4,D} +4 Ct u0 {2,S} +5 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 90, - label = "Ca_Cds-C=SC=S", + index = 97, + label = "Ca_Cds-CbCs", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} 3 C u0 {1,D} -4 CS u0 {2,S} -5 CS u0 {2,S} +4 Cb u0 {2,S} +5 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 91, - label = "Ck_Cds", + index = 98, + label = "Ca_Cds-COCs", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 R u0 {2,S} -5 R u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 92, - label = "Ck_Cds-HH", - group = -""" -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 H u0 {2,S} -5 H u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 93, - label = "Ck_Cds-CsH", - group = -""" -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 Cs u0 {2,S} -5 H u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 94, - label = "Ck_Cds-CsCs", - group = -""" -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 95, - label = "Ck_Cds-OneDeH", - group = -""" -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -5 H u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 96, - label = "Ck_Cds-CtH", - group = -""" -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 Ct u0 {2,S} -5 H u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 97, - label = "Ck_Cds-CbH", - group = -""" -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 Cb u0 {2,S} -5 H u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 98, - label = "Ck_Cds-COH", - group = -""" -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 CO u0 {2,S} -5 H u0 {2,S} +3 C u0 {1,D} +4 CO u0 {2,S} +5 Cs u0 {2,S} """, kinetics = None, ) entry( index = 99, - label = "Ck_Cds-CdH", + label = "Ca_Cds-CdCs", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} +3 C u0 {1,D} 4 Cd u0 {2,S} {6,D} -5 H u0 {2,S} +5 Cs u0 {2,S} 6 C u0 {4,D} """, kinetics = None, @@ -1495,241 +1401,247 @@ entry( index = 100, - label = "Ck_Cds-C=SH", + label = "Ca_Cds-C=SCs", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} +3 C u0 {1,D} 4 CS u0 {2,S} -5 H u0 {2,S} +5 Cs u0 {2,S} """, kinetics = None, ) entry( index = 101, - label = "Ck_Cds-OneDeCs", + label = "Ca_Cds-TwoDe", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 C u0 {1,D} 4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -5 Cs u0 {2,S} +5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( index = 102, - label = "Ck_Cds-CtCs", + label = "Ca_Cds-CtCt", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} +3 C u0 {1,D} 4 Ct u0 {2,S} -5 Cs u0 {2,S} +5 Ct u0 {2,S} """, kinetics = None, ) entry( index = 103, - label = "Ck_Cds-CbCs", + label = "Ca_Cds-CtCb", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 Cb u0 {2,S} -5 Cs u0 {2,S} +3 C u0 {1,D} +4 Ct u0 {2,S} +5 Cb u0 {2,S} """, kinetics = None, ) entry( index = 104, - label = "Ck_Cds-COCs", + label = "Ca_Cds-CtCO", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 CO u0 {2,S} -5 Cs u0 {2,S} +3 C u0 {1,D} +4 Ct u0 {2,S} +5 CO u0 {2,S} """, kinetics = None, ) entry( index = 105, - label = "Ck_Cds-CdCs", + label = "Ca_Cds-CbCb", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 Cd u0 {2,S} {6,D} -5 Cs u0 {2,S} -6 C u0 {4,D} +3 C u0 {1,D} +4 Cb u0 {2,S} +5 Cb u0 {2,S} """, kinetics = None, ) entry( index = 106, - label = "Ck_Cds-C=SCs", + label = "Ca_Cds-CbCO", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 CS u0 {2,S} -5 Cs u0 {2,S} +3 C u0 {1,D} +4 Cb u0 {2,S} +5 CO u0 {2,S} """, kinetics = None, ) entry( index = 107, - label = "Ck_Cds-TwoDe", + label = "Ca_Cds-COCO", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 C u0 {1,D} +4 CO u0 {2,S} +5 CO u0 {2,S} """, kinetics = None, ) entry( index = 108, - label = "Ck_Cds-CtCt", + label = "Ca_Cds-CdCt", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 Ct u0 {2,S} +3 C u0 {1,D} +4 Cd u0 {2,S} {6,D} 5 Ct u0 {2,S} +6 C u0 {4,D} """, kinetics = None, ) entry( index = 109, - label = "Ck_Cds-CtCb", + label = "Ca_Cds-CdCb", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 Ct u0 {2,S} +3 C u0 {1,D} +4 Cd u0 {2,S} {6,D} 5 Cb u0 {2,S} +6 C u0 {4,D} """, kinetics = None, ) entry( index = 110, - label = "Ck_Cds-CtCO", + label = "Ca_Cds-CdCO", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 Ct u0 {2,S} +3 C u0 {1,D} +4 Cd u0 {2,S} {6,D} 5 CO u0 {2,S} +6 C u0 {4,D} """, kinetics = None, ) entry( index = 111, - label = "Ck_Cds-CbCb", + label = "Ca_Cds-CtC=S", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 Cb u0 {2,S} -5 Cb u0 {2,S} +3 C u0 {1,D} +4 Ct u0 {2,S} +5 CS u0 {2,S} """, kinetics = None, ) entry( index = 112, - label = "Ck_Cds-CbCO", + label = "Ca_Cds-CbC=S", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} +3 C u0 {1,D} 4 Cb u0 {2,S} -5 CO u0 {2,S} +5 CS u0 {2,S} """, kinetics = None, ) entry( index = 113, - label = "Ck_Cds-COCO", + label = "Ca_Cds-COC=S", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} +3 C u0 {1,D} 4 CO u0 {2,S} -5 CO u0 {2,S} +5 CS u0 {2,S} """, kinetics = None, ) entry( index = 114, - label = "Ck_Cds-CdCt", + label = "Ca_Cds-CdCd", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} +3 C u0 {1,D} 4 Cd u0 {2,S} {6,D} -5 Ct u0 {2,S} +5 Cd u0 {2,S} {7,D} 6 C u0 {4,D} +7 C u0 {5,D} """, kinetics = None, ) entry( index = 115, - label = "Ck_Cds-CdCb", + label = "Ca_Cds-CdCdCdCdCd_cycle", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} +3 C u0 {1,D} 4 Cd u0 {2,S} {6,D} -5 Cb u0 {2,S} -6 C u0 {4,D} +5 Cd u0 {2,S} {7,D} {9,S} +6 Cd u0 {4,D} {8,S} +7 C u0 {5,D} +8 Cd u0 {6,S} {9,D} +9 Cd u0 {5,S} {8,D} """, kinetics = None, ) entry( index = 116, - label = "Ck_Cds-CdCO", + label = "Ca_Cds-CdC=S", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} +3 C u0 {1,D} 4 Cd u0 {2,S} {6,D} -5 CO u0 {2,S} +5 CS u0 {2,S} 6 C u0 {4,D} """, kinetics = None, @@ -1737,13 +1649,13 @@ entry( index = 117, - label = "Ck_Cds-CtC=S", + label = "Ca_Cds-C=SC=S", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 Ct u0 {2,S} +3 C u0 {1,D} +4 CS u0 {2,S} 5 CS u0 {2,S} """, kinetics = None, @@ -1751,10226 +1663,10274 @@ entry( index = 118, - label = "Ck_Cds-CbC=S", + label = "Ck_Cds", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 Cb u0 {2,S} -5 CS u0 {2,S} +3 O2d u0 {1,D} +4 R u0 {2,S} +5 R u0 {2,S} """, kinetics = None, ) entry( index = 119, - label = "Ck_Cds-COC=S", + label = "Ck_Cds-HH", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 CO u0 {2,S} -5 CS u0 {2,S} +3 O2d u0 {1,D} +4 H u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) entry( index = 120, - label = "Ck_Cds-CdCd", + label = "Ck_Cds-CsH", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 Cd u0 {2,S} {6,D} -5 Cd u0 {2,S} {7,D} -6 C u0 {4,D} -7 C u0 {5,D} +3 O2d u0 {1,D} +4 Cs u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) entry( index = 121, - label = "Ck_Cds-CdC=S", + label = "Ck_Cds-CsCs", group = """ 1 *1 Cdd u0 {2,D} {3,D} 2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 Cd u0 {2,S} {6,D} -5 CS u0 {2,S} -6 C u0 {4,D} +3 O2d u0 {1,D} +4 Cs u0 {2,S} +5 Cs u0 {2,S} """, kinetics = None, ) entry( index = 122, - label = "Ck_Cds-C=SC=S", + label = "Ck_Cds-OneDeH", group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cd u0 {1,D} {4,S} {5,S} -3 O2d u0 {1,D} -4 CS u0 {2,S} -5 CS u0 {2,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 O2d u0 {1,D} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) entry( index = 123, - label = "Cdd_Cdd", + label = "Ck_Cds-CtH", group = """ 1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cdd u0 {1,D} {4,D} -3 R!H u0 {1,D} -4 R!H u0 {2,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 O2d u0 {1,D} +4 Ct u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) entry( index = 124, - label = "Ca_Ca", + label = "Ck_Cds-CbH", group = """ 1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cdd u0 {1,D} {4,D} -3 C u0 {1,D} -4 C u0 {2,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 O2d u0 {1,D} +4 Cb u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) entry( index = 125, - label = "Ck_Ck", + label = "Ck_Cds-COH", group = """ 1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cdd u0 {1,D} {4,D} -3 O2d u0 {1,D} -4 O2d u0 {2,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 O2d u0 {1,D} +4 CO u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) entry( index = 126, - label = "Ca_Ck", + label = "Ck_Cds-CdH", group = """ 1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cdd u0 {1,D} {4,D} -3 C u0 {1,D} -4 O2d u0 {2,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 O2d u0 {1,D} +4 Cd u0 {2,S} {6,D} +5 H u0 {2,S} +6 C u0 {4,D} """, kinetics = None, ) entry( index = 127, - label = "Ck_Ca", + label = "Ck_Cds-C=SH", group = """ 1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cdd u0 {1,D} {4,D} -3 O2d u0 {1,D} -4 C u0 {2,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 O2d u0 {1,D} +4 CS u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) entry( index = 128, - label = "Cds_Sd", + label = "Ck_Cds-OneDeCs", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 R ux {1,S} -4 R ux {1,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 O2d u0 {1,D} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +5 Cs u0 {2,S} """, kinetics = None, ) entry( index = 129, - label = "Cds-HH_Sd", + label = "Ck_Cds-CtCs", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 H u0 {1,S} -4 H u0 {1,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 O2d u0 {1,D} +4 Ct u0 {2,S} +5 Cs u0 {2,S} """, kinetics = None, ) entry( index = 130, - label = "Cds-CsH_Sd", + label = "Ck_Cds-CbCs", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 Cs u0 {1,S} -4 H u0 {1,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 O2d u0 {1,D} +4 Cb u0 {2,S} +5 Cs u0 {2,S} """, kinetics = None, ) entry( index = 131, - label = "Cds-CsCs_Sd", + label = "Ck_Cds-COCs", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 O2d u0 {1,D} +4 CO u0 {2,S} +5 Cs u0 {2,S} """, kinetics = None, ) entry( index = 132, - label = "Cds-OsH_Sd", + label = "Ck_Cds-CdCs", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 O2s u0 {1,S} -4 H u0 {1,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 O2d u0 {1,D} +4 Cd u0 {2,S} {6,D} +5 Cs u0 {2,S} +6 C u0 {4,D} """, kinetics = None, ) entry( index = 133, - label = "Cds-OsCs_Sd", + label = "Ck_Cds-C=SCs", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 O2s u0 {1,S} -4 Cs u0 {1,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 O2d u0 {1,D} +4 CS u0 {2,S} +5 Cs u0 {2,S} """, kinetics = None, ) entry( index = 134, - label = "Cds-SsH_Sd", + label = "Ck_Cds-TwoDe", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 S2s u0 {1,S} -4 H u0 {1,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 O2d u0 {1,D} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( index = 135, - label = "Cds-SsCs_Sd", + label = "Ck_Cds-CtCt", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 S2s u0 {1,S} -4 Cs u0 {1,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 O2d u0 {1,D} +4 Ct u0 {2,S} +5 Ct u0 {2,S} """, kinetics = None, ) entry( index = 136, - label = "Cds-OneDeH_Sd", + label = "Ck_Cds-CtCb", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -4 H u0 {1,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 O2d u0 {1,D} +4 Ct u0 {2,S} +5 Cb u0 {2,S} """, kinetics = None, ) entry( index = 137, - label = "Cds-CtH_Sd", + label = "Ck_Cds-CtCO", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 Ct u0 {1,S} -4 H u0 {1,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 O2d u0 {1,D} +4 Ct u0 {2,S} +5 CO u0 {2,S} """, kinetics = None, ) entry( index = 138, - label = "Cds-CbH_Sd", + label = "Ck_Cds-CbCb", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 Cb u0 {1,S} -4 H u0 {1,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 O2d u0 {1,D} +4 Cb u0 {2,S} +5 Cb u0 {2,S} """, kinetics = None, ) entry( index = 139, - label = "Cds-COH_Sd", + label = "Ck_Cds-CbCO", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 CO u0 {1,S} -4 H u0 {1,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 O2d u0 {1,D} +4 Cb u0 {2,S} +5 CO u0 {2,S} """, kinetics = None, ) entry( index = 140, - label = "Cds-CdH_Sd", + label = "Ck_Cds-COCO", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 Cd u0 {1,S} {5,D} -4 H u0 {1,S} -5 C u0 {3,D} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 O2d u0 {1,D} +4 CO u0 {2,S} +5 CO u0 {2,S} """, kinetics = None, ) entry( index = 141, - label = "Cds-C=SH_Sd", + label = "Ck_Cds-CdCt", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 CS u0 {1,S} -4 H u0 {1,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 O2d u0 {1,D} +4 Cd u0 {2,S} {6,D} +5 Ct u0 {2,S} +6 C u0 {4,D} """, kinetics = None, ) entry( index = 142, - label = "Cds-OneDeCs_Sd", + label = "Ck_Cds-CdCb", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -4 Cs u0 {1,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 O2d u0 {1,D} +4 Cd u0 {2,S} {6,D} +5 Cb u0 {2,S} +6 C u0 {4,D} """, kinetics = None, ) entry( index = 143, - label = "Cds-CtCs_Sd", + label = "Ck_Cds-CdCO", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 Ct u0 {1,S} -4 Cs u0 {1,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 O2d u0 {1,D} +4 Cd u0 {2,S} {6,D} +5 CO u0 {2,S} +6 C u0 {4,D} """, kinetics = None, ) entry( index = 144, - label = "Cds-CbCs_Sd", + label = "Ck_Cds-CtC=S", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 Cb u0 {1,S} -4 Cs u0 {1,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 O2d u0 {1,D} +4 Ct u0 {2,S} +5 CS u0 {2,S} """, kinetics = None, ) entry( index = 145, - label = "Cds-COCs_Sd", + label = "Ck_Cds-CbC=S", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 CO u0 {1,S} -4 Cs u0 {1,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 O2d u0 {1,D} +4 Cb u0 {2,S} +5 CS u0 {2,S} """, kinetics = None, ) entry( index = 146, - label = "Cds-CdCs_Sd", + label = "Ck_Cds-COC=S", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 Cd u0 {1,S} {5,D} -4 Cs u0 {1,S} -5 C u0 {3,D} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 O2d u0 {1,D} +4 CO u0 {2,S} +5 CS u0 {2,S} """, kinetics = None, ) entry( index = 147, - label = "Cds-C=SCs_Sd", + label = "Ck_Cds-CdCd", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 CS u0 {1,S} -4 Cs u0 {1,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 O2d u0 {1,D} +4 Cd u0 {2,S} {6,D} +5 Cd u0 {2,S} {7,D} +6 C u0 {4,D} +7 C u0 {5,D} """, kinetics = None, ) entry( index = 148, - label = "Cds-TwoDe_Sd", + label = "Ck_Cds-CdC=S", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 O2d u0 {1,D} +4 Cd u0 {2,S} {6,D} +5 CS u0 {2,S} +6 C u0 {4,D} """, kinetics = None, ) entry( index = 149, - label = "Cds-CtCt_Sd", + label = "Ck_Cds-C=SC=S", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 Ct u0 {1,S} -4 Ct u0 {1,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cd u0 {1,D} {4,S} {5,S} +3 O2d u0 {1,D} +4 CS u0 {2,S} +5 CS u0 {2,S} """, kinetics = None, ) entry( index = 150, - label = "Cds-CtCb_Sd", + label = "Cdd_Cdd", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 Ct u0 {1,S} -4 Cb u0 {1,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cdd u0 {1,D} {4,D} +3 R!H u0 {1,D} +4 R!H u0 {2,D} """, kinetics = None, ) entry( index = 151, - label = "Cds-CtCO_Sd", + label = "Ca_Ca", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 Ct u0 {1,S} -4 CO u0 {1,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cdd u0 {1,D} {4,D} +3 C u0 {1,D} +4 C u0 {2,D} """, kinetics = None, ) entry( index = 152, - label = "Cds-CbCb_Sd", + label = "Ca-Cb_Ca-Cb_cyc6", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 Cb u0 {1,S} -4 Cb u0 {1,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cdd u0 {1,D} {4,D} +3 Cd u0 {1,D} {5,S} +4 Cd u0 {2,D} {6,S} +5 Cb u0 {3,S} {6,B} +6 Cb u0 {4,S} {5,B} """, kinetics = None, ) entry( index = 153, - label = "Cds-CbCO_Sd", + label = "Ck_Ck", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 Cb u0 {1,S} -4 CO u0 {1,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cdd u0 {1,D} {4,D} +3 O2d u0 {1,D} +4 O2d u0 {2,D} """, kinetics = None, ) entry( index = 154, - label = "Cds-COCO_Sd", + label = "Ca_Ck", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 CO u0 {1,S} -4 CO u0 {1,S} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cdd u0 {1,D} {4,D} +3 C u0 {1,D} +4 O2d u0 {2,D} """, kinetics = None, ) entry( index = 155, - label = "Cds-CdCt_Sd", + label = "Ck_Ca", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} -2 *2 S2d u0 p2 {1,D} -3 Cd u0 {1,S} {5,D} -4 Ct u0 {1,S} -5 C u0 {3,D} +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Cdd u0 {1,D} {4,D} +3 O2d u0 {1,D} +4 C u0 {2,D} """, kinetics = None, ) entry( index = 156, - label = "Cds-CdCb_Sd", + label = "Cds_Sd", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} +1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} -3 Cd u0 {1,S} {5,D} -4 Cb u0 {1,S} -5 C u0 {3,D} +3 R ux {1,S} +4 R ux {1,S} """, kinetics = None, ) entry( index = 157, - label = "Cds-CdCO_Sd", + label = "Cds-HH_Sd", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} +1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} -3 Cd u0 {1,S} {5,D} -4 CO u0 {1,S} -5 C u0 {3,D} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( index = 158, - label = "Cds-CtC=S_Sd", + label = "Cds-CsH_Sd", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} +1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} -3 Ct u0 {1,S} -4 CS u0 {1,S} +3 Cs u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( index = 159, - label = "Cds-CbC=S_Sd", + label = "Cds-CsCs_Sd", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} +1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} -3 Cb u0 {1,S} -4 CS u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( index = 160, - label = "Cds-COC=S_Sd", + label = "Cds-OsH_Sd", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} +1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} -3 CO u0 {1,S} -4 CS u0 {1,S} +3 O2s u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( index = 161, - label = "Cds-CdCd_Sd", + label = "Cds-OsCs_Sd", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} +1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} -3 Cd u0 {1,S} {5,D} -4 Cd u0 {1,S} {6,D} -5 C u0 {3,D} -6 C u0 {4,D} +3 O2s u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( index = 162, - label = "Cds-CdC=S_Sd", + label = "Cds-SsH_Sd", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} +1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} -3 Cd u0 {1,S} {5,D} -4 CS u0 {1,S} -5 C u0 {3,D} +3 S2s u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( index = 163, - label = "Cds-C=SC=S_Sd", + label = "Cds-SsCs_Sd", group = """ -1 *1 CS u0 {2,D} {3,S} {4,S} +1 *1 CS u0 {2,D} {3,S} {4,S} 2 *2 S2d u0 p2 {1,D} -3 CS u0 {1,S} -4 CS u0 {1,S} +3 S2s u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 306, - label = "Cds_Nd", + index = 164, + label = "Cds-OneDeH_Sd", group = """ -1 *1 Cd u0 {2,D} -2 *2 N u0 {1,D} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 307, - label = "Cds_N3d", + index = 165, + label = "Cds-CtH_Sd", group = """ -1 *1 Cd u0 {2,D} -2 *2 N3d u0 {1,D} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 Ct u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 308, - label = "Cds-HH_N3d", + index = 166, + label = "Cds-CbH_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 N3d u0 {1,D} -3 H u0 {1,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 Cb u0 {1,S} 4 H u0 {1,S} """, kinetics = None, ) entry( - index = 309, - label = "Cds-NonDeH_N3d", + index = 167, + label = "Cds-COH_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 N3d u0 {1,D} -3 H u0 {1,S} -4 [Cs,O2s,N3s,N5sc,S2s] u0 {1,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 CO u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 310, - label = "Cds-NonDe2_N3d", + index = 168, + label = "Cds-CdH_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 N3d u0 {1,D} -3 [Cs,O2s,N3s,N5sc,S2s] u0 {1,S} -4 [Cs,O2s,N3s,N5sc,S2s] u0 {1,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 Cd u0 {1,S} {5,D} +4 H u0 {1,S} +5 C u0 {3,D} """, kinetics = None, ) entry( - index = 164, - label = "Cds_Cds", + index = 169, + label = "Cds-C=SH_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 R ux {1,S} -4 R ux {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 CS u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 165, - label = "Cds-HH_Cds", + index = 170, + label = "Cds-OneDeCs_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 166, - label = "Cds-HH_Cds-HH", + index = 171, + label = "Cds-CtCs_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 Ct u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 167, - label = "Cds-HH_Cds-CsH", + index = 172, + label = "Cds-CbCs_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 H u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 Cb u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 168, - label = "Cds-HH_Cds-Cs\O2s/H", + index = 173, + label = "Cds-COCs_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} {7,S} -6 H u0 {2,S} -7 O2s u0 {5,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 CO u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 169, - label = "Cds-HH_Cds-Cs\H3/H", + index = 174, + label = "Cds-CdCs_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} {7,S} {8,S} {9,S} -6 H u0 {2,S} -7 H u0 {5,S} -8 H u0 {5,S} -9 H u0 {5,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 Cd u0 {1,S} {5,D} +4 Cs u0 {1,S} +5 C u0 {3,D} """, kinetics = None, ) entry( - index = 170, - label = "Cds-HH_Cds-CsCs", + index = 175, + label = "Cds-C=SCs_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 CS u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 171, - label = "Cds-HH_Cds-OsH", + index = 176, + label = "Cds-TwoDe_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 H u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} """, kinetics = None, ) entry( - index = 172, - label = "Cds-HH_Cds-OsCs", + index = 177, + label = "Cds-CtCt_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 Cs u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 Ct u0 {1,S} +4 Ct u0 {1,S} """, kinetics = None, ) entry( - index = 173, - label = "Cds-HH_Cds-OsOs", + index = 178, + label = "Cds-CtCb_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 O2s u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 Ct u0 {1,S} +4 Cb u0 {1,S} """, kinetics = None, ) entry( - index = 174, - label = "Cds-HH_Cds-SsH", + index = 179, + label = "Cds-CtCO_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 H u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 Ct u0 {1,S} +4 CO u0 {1,S} """, kinetics = None, ) entry( - index = 175, - label = "Cds-HH_Cds-SsCs", + index = 180, + label = "Cds-CbCb_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 Cs u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 Cb u0 {1,S} +4 Cb u0 {1,S} """, kinetics = None, ) entry( - index = 176, - label = "Cds-HH_Cds-SsOs", + index = 181, + label = "Cds-CbCO_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 O2s u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 Cb u0 {1,S} +4 CO u0 {1,S} """, kinetics = None, ) entry( - index = 177, - label = "Cds-HH_Cds-SsSs", + index = 182, + label = "Cds-COCO_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 S2s u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 CO u0 {1,S} +4 CO u0 {1,S} """, kinetics = None, ) entry( - index = 178, - label = "Cds-HH_Cds-OneDe", + index = 183, + label = "Cds-CdCt_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 [H,Cs,O2s,S2s] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 Cd u0 {1,S} {5,D} +4 Ct u0 {1,S} +5 C u0 {3,D} """, kinetics = None, ) entry( - index = 179, - label = "Cds-HH_Cds-OneDeH", + index = 184, + label = "Cds-CdCb_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 Cd u0 {1,S} {5,D} +4 Cb u0 {1,S} +5 C u0 {3,D} """, kinetics = None, ) entry( - index = 180, - label = "Cds-HH_Cds-CtH", + index = 185, + label = "Cds-CdCO_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 Ct u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 Cd u0 {1,S} {5,D} +4 CO u0 {1,S} +5 C u0 {3,D} """, kinetics = None, ) entry( - index = 181, - label = "Cds-HH_Cds-CbH", + index = 186, + label = "Cds-CtC=S_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 Cb u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 Ct u0 {1,S} +4 CS u0 {1,S} """, kinetics = None, ) entry( - index = 182, - label = "Cds-HH_Cds-COH", + index = 187, + label = "Cds-CbC=S_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 CO u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 Cb u0 {1,S} +4 CS u0 {1,S} """, kinetics = None, ) entry( - index = 183, - label = "Cds-HH_Cds-CdH", + index = 188, + label = "Cds-COC=S_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 CO u0 {1,S} +4 CS u0 {1,S} """, kinetics = None, ) entry( - index = 184, - label = "Cds-HH_Cds-C=SH", + index = 189, + label = "Cds-CdCd_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 CS u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 Cd u0 {1,S} {5,D} +4 Cd u0 {1,S} {6,D} +5 C u0 {3,D} +6 C u0 {4,D} """, kinetics = None, ) entry( - index = 185, - label = "Cds-HH_Cds-OneDeCs", + index = 190, + label = "Cds-CdC=S_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 Cd u0 {1,S} {5,D} +4 CS u0 {1,S} +5 C u0 {3,D} """, kinetics = None, ) entry( - index = 186, - label = "Cds-HH_Cds-CtCs", + index = 191, + label = "Cds-C=SC=S_Sd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 Ct u0 {2,S} +1 *1 CS u0 {2,D} {3,S} {4,S} +2 *2 S2d u0 p2 {1,D} +3 CS u0 {1,S} +4 CS u0 {1,S} """, kinetics = None, ) entry( - index = 187, - label = "Cds-HH_Cds-CbCs", + index = 192, + label = "Cds_Nd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 Cb u0 {2,S} +1 *1 Cd u0 {2,D} +2 *2 N u0 {1,D} """, kinetics = None, ) entry( - index = 188, - label = "Cds-HH_Cds-COCs", + index = 193, + label = "Cds_N3d", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} +2 *2 N3d u0 {1,D} """, kinetics = None, ) entry( - index = 189, - label = "Cds-HH_Cds-CdCs", + index = 194, + label = "Cds-HH_N3d", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 N3d u0 {1,D} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 190, - label = "Cds-HH_Cds-C=SCs", + index = 195, + label = "Cds-NonDeH_N3d", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 N3d u0 {1,D} +3 H u0 {1,S} +4 [Cs,O2s,N3s,N5sc,S2s] u0 {1,S} """, kinetics = None, ) entry( - index = 191, - label = "Cds-HH_Cds-OneDeOs", + index = 196, + label = "Cds-NonDe2_N3d", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 N3d u0 {1,D} +3 [Cs,O2s,N3s,N5sc,S2s] u0 {1,S} +4 [Cs,O2s,N3s,N5sc,S2s] u0 {1,S} """, kinetics = None, ) entry( - index = 192, - label = "Cds-HH_Cds-CtOs", + index = 197, + label = "Cds_Cds", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 Ct u0 {2,S} +3 R ux {1,S} +4 R ux {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 193, - label = "Cds-HH_Cds-CbOs", + index = 198, + label = "Cds-HH_Cds", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 H u0 {1,S} 4 H u0 {1,S} -5 O2s u0 {2,S} -6 Cb u0 {2,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 194, - label = "Cds-HH_Cds-COOs", + index = 199, + label = "Cds-HH_Cds-HH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 H u0 {1,S} 4 H u0 {1,S} -5 O2s u0 {2,S} -6 CO u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 195, - label = "Cds-HH_Cds-CdOs", + index = 200, + label = "Cds-HH_Cds-CsH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 H u0 {1,S} 4 H u0 {1,S} -5 O2s u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +5 Cs u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 196, - label = "Cds-HH_Cds-C=SOs", + index = 201, + label = "Cds-HH_Cds-Cs\O2s/H", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 Cs u0 {2,S} {7,S} +6 H u0 {2,S} +7 O2s u0 {5,S} """, kinetics = None, ) entry( - index = 197, - label = "Cds-HH_Cds-OneDeSs", + index = 202, + label = "Cds-HH_Cds-Cs\H3/H", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 Cs u0 {2,S} {7,S} {8,S} {9,S} +6 H u0 {2,S} +7 H u0 {5,S} +8 H u0 {5,S} +9 H u0 {5,S} """, kinetics = None, ) entry( - index = 198, - label = "Cds-HH_Cds-CtSs", + index = 203, + label = "Cds-HH_Cds-CsCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 H u0 {1,S} 4 H u0 {1,S} -5 S2s u0 {2,S} -6 Ct u0 {2,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 199, - label = "Cds-HH_Cds-CbSs", + index = 204, + label = "Cds-HH_Cds-OsH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 Cb u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 200, - label = "Cds-HH_Cds-COSs", + index = 205, + label = "Cds-HH_Cds-OsCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 201, - label = "Cds-HH_Cds-CdSs", + index = 206, + label = "Cds-HH_Cds-OsOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 O2s u0 {2,S} """, kinetics = None, ) entry( - index = 202, - label = "Cds-HH_Cds-C=SSs", + index = 207, + label = "Cds-HH_Cds-SsH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} 5 S2s u0 {2,S} -6 CS u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 203, - label = "Cds-HH_Cds-TwoDe", + index = 208, + label = "Cds-HH_Cds-SsCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 204, - label = "Cds-HH_Cds-CtCt", + index = 209, + label = "Cds-HH_Cds-SsOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 Ct u0 {2,S} -6 Ct u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 O2s u0 {2,S} """, kinetics = None, ) entry( - index = 205, - label = "Cds-HH_Cds-CtCb", + index = 210, + label = "Cds-HH_Cds-SsSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 Ct u0 {2,S} -6 Cb u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 S2s u0 {2,S} """, kinetics = None, ) entry( - index = 206, - label = "Cds-HH_Cds-CtCO", + index = 211, + label = "Cds-HH_Cds-OneDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 Ct u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 [H,Cs,O2s,S2s] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 207, - label = "Cds-HH_Cds-CbCb", + index = 212, + label = "Cds-HH_Cds-OneDeH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 Cb u0 {2,S} -6 Cb u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 208, - label = "Cds-HH_Cds-CbCO", + index = 213, + label = "Cds-HH_Cds-CtH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 H u0 {1,S} 4 H u0 {1,S} -5 Cb u0 {2,S} -6 CO u0 {2,S} +5 H u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 209, - label = "Cds-HH_Cds-COCO", + index = 214, + label = "Cds-HH_Cds-CbH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 H u0 {1,S} 4 H u0 {1,S} -5 CO u0 {2,S} -6 CO u0 {2,S} +5 H u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 210, - label = "Cds-HH_Cds-CdCt", + index = 215, + label = "Cds-HH_Cds-COH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 H u0 {1,S} 4 H u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Ct u0 {2,S} -7 C u0 {5,D} +5 H u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 211, - label = "Cds-HH_Cds-CdCb", + index = 216, + label = "Cds-HH_Cds-(Cd-Cd-Cb)H", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 H u0 {1,S} 4 H u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Cb u0 {2,S} -7 C u0 {5,D} +5 H u0 {2,S} +6 Cd u0 {2,S} {7,D} +7 Cd u0 {6,D} {8,S} +8 Cb u0 {7,S} """, kinetics = None, ) entry( - index = 1076, - label = "Cds-HH_Cds-CdCbCbCdCdCd_cycle", + index = 217, + label = "Cds-HH_Cds-CdH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 H u0 {1,S} 4 H u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Cb u0 {2,S} {8,B} -7 Cd u0 {5,D} {8,S} -8 Cb u0 {7,S} {6,B} +5 H u0 {2,S} +6 Cd u0 {2,S} {7,D} +7 C u0 {6,D} """, kinetics = None, ) - entry( - index = 212, - label = "Cds-HH_Cds-CdCO", + index = 218, + label = "Cds-HH_Cds-C=SH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 H u0 {1,S} 4 H u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 CO u0 {2,S} -7 C u0 {5,D} +5 H u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 213, - label = "Cds-HH_Cds-CtC=S", + index = 219, + label = "Cds-HH_Cds-OneDeCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 Ct u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 214, - label = "Cds-HH_Cds-CbC=S", + index = 220, + label = "Cds-HH_Cds-CtCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 H u0 {1,S} 4 H u0 {1,S} -5 Cb u0 {2,S} -6 CS u0 {2,S} +5 Cs u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 215, - label = "Cds-HH_Cds-COC=S", + index = 221, + label = "Cds-HH_Cds-CbCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 H u0 {1,S} 4 H u0 {1,S} -5 CO u0 {2,S} -6 CS u0 {2,S} +5 Cs u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 216, - label = "Cds-HH_Cds-CdCd", + index = 222, + label = "Cds-HH_Cds-COCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 H u0 {1,S} 4 H u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Cd u0 {2,S} {8,D} -7 C u0 {5,D} -8 C u0 {6,D} +5 Cs u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 1080, - label = "Cds-HH_Cds-CdCd_cyc", + index = 223, + label = "Cds-HH_Cds-CdCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 H u0 {1,S} 4 H u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Cd u0 {2,S} {8,D} -7 Cd u0 {5,D} {9,S} -8 Cd u0 {6,D} {12,S} -9 Cd u0 {7,S} {10,D} -10 Cd u0 {9,D} {11,S} -11 Cd u0 {10,S} {12,D} -12 Cd u0 {11,D} {8,S} +5 Cs u0 {2,S} +6 Cd u0 {2,S} {7,D} +7 C u0 {6,D} """, kinetics = None, ) entry( - index = 217, - label = "Cds-HH_Cds-CdC=S", + index = 224, + label = "Cds-HH_Cds-C=SCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 H u0 {1,S} 4 H u0 {1,S} -5 Cd u0 {2,S} {7,D} +5 Cs u0 {2,S} 6 CS u0 {2,S} -7 C u0 {5,D} """, kinetics = None, ) entry( - index = 218, - label = "Cds-HH_Cds-C=SC=S", + index = 225, + label = "Cds-HH_Cds-OneDeOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 CS u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 219, - label = "Cds-CsH_Cds", + index = 226, + label = "Cds-HH_Cds-CtOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 220, - label = "Cds-CsH_Cds-HH", - group = -""" -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 221, - label = "Cds-Cs\O2s/H_Cds-HH", - group = -""" -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 O2s u0 {3,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 222, - label = "Cds-CsH_Cds-CsH", + index = 227, + label = "Cds-HH_Cds-CbOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 223, - label = "Cds-CsH_Cds-CsCs", + index = 228, + label = "Cds-HH_Cds-COOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 224, - label = "Cds-CsH_Cds-OsH", + index = 229, + label = "Cds-HH_Cds-CdOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} 5 O2s u0 {2,S} -6 H u0 {2,S} +6 Cd u0 {2,S} {7,D} +7 C u0 {6,D} """, kinetics = None, ) entry( - index = 225, - label = "Cds-CsH_Cds-OsCs", + index = 230, + label = "Cds-HH_Cds-C=SOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} 5 O2s u0 {2,S} -6 Cs u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 226, - label = "Cds-CsH_Cds-OsOs", + index = 231, + label = "Cds-HH_Cds-OneDeSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 O2s u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 227, - label = "Cds-CsH_Cds-SsH", + index = 232, + label = "Cds-HH_Cds-CtSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} 5 S2s u0 {2,S} -6 H u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 228, - label = "Cds-CsH_Cds-SsCs", + index = 233, + label = "Cds-HH_Cds-CbSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} 5 S2s u0 {2,S} -6 Cs u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 229, - label = "Cds-CsH_Cds-SsOs", + index = 234, + label = "Cds-HH_Cds-COSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} 5 S2s u0 {2,S} -6 O2s u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 230, - label = "Cds-CsH_Cds-SsSs", + index = 235, + label = "Cds-HH_Cds-CdSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} 5 S2s u0 {2,S} -6 S2s u0 {2,S} +6 Cd u0 {2,S} {7,D} +7 C u0 {6,D} """, kinetics = None, ) entry( - index = 231, - label = "Cds-CsH_Cds-OneDe", + index = 236, + label = "Cds-HH_Cds-C=SSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 [H,Cs,O2s,S2s] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 232, - label = "Cds-CsH_Cds-OneDeH", + index = 237, + label = "Cds-HH_Cds-TwoDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} 6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 233, - label = "Cds-CsH_Cds-CtH", + index = 238, + label = "Cds-HH_Cds-CtCt", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} +3 H u0 {1,S} 4 H u0 {1,S} -5 H u0 {2,S} +5 Ct u0 {2,S} 6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 234, - label = "Cds-CsH_Cds-CbH", + index = 239, + label = "Cds-HH_Cds-CtCb", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} +3 H u0 {1,S} 4 H u0 {1,S} -5 H u0 {2,S} +5 Ct u0 {2,S} 6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 235, - label = "Cds-CsH_Cds-COH", + index = 240, + label = "Cds-HH_Cds-CtCO", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} +3 H u0 {1,S} 4 H u0 {1,S} -5 H u0 {2,S} +5 Ct u0 {2,S} 6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 236, - label = "Cds-CsH_Cds-CdH", + index = 241, + label = "Cds-HH_Cds-CbCb", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} +3 H u0 {1,S} 4 H u0 {1,S} -5 H u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +5 Cb u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 237, - label = "Cds-CsH_Cds-C=SH", + index = 242, + label = "Cds-HH_Cds-CbCO", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} +3 H u0 {1,S} 4 H u0 {1,S} -5 H u0 {2,S} -6 CS u0 {2,S} +5 Cb u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 238, - label = "Cds-CsH_Cds-OneDeCs", + index = 243, + label = "Cds-HH_Cds-COCO", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 CO u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 239, - label = "Cds-CsH_Cds-CtCs", + index = 244, + label = "Cds-HH_Cds-CdCt", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} +3 H u0 {1,S} 4 H u0 {1,S} -5 Cs u0 {2,S} +5 Cd u0 {2,S} {7,D} 6 Ct u0 {2,S} +7 C u0 {5,D} """, kinetics = None, ) entry( - index = 240, - label = "Cds-CsH_Cds-CbCs", + index = 245, + label = "Cds-HH_Cds-CdCb", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} +3 H u0 {1,S} 4 H u0 {1,S} -5 Cs u0 {2,S} +5 Cd u0 {2,S} {7,D} 6 Cb u0 {2,S} +7 C u0 {5,D} """, kinetics = None, ) entry( - index = 241, - label = "Cds-CsH_Cds-COCs", + index = 246, + label = "Cds-HH_Cds-CdCbCbCdCdCd_cycle", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} +3 H u0 {1,S} 4 H u0 {1,S} -5 Cs u0 {2,S} -6 CO u0 {2,S} +5 Cd u0 {2,S} {7,D} +6 Cb u0 {2,S} {8,B} +7 Cd u0 {5,D} {8,S} +8 Cb u0 {6,B} {7,S} """, kinetics = None, ) entry( - index = 242, - label = "Cds-CsH_Cds-CdCs", + index = 247, + label = "Cds-HH_Cds-CdCO", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} +3 H u0 {1,S} 4 H u0 {1,S} -5 Cs u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +5 Cd u0 {2,S} {7,D} +6 CO u0 {2,S} +7 C u0 {5,D} """, kinetics = None, ) entry( - index = 243, - label = "Cds-CsH_Cds-C=SCs", + index = 248, + label = "Cds-HH_Cds-CtC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} +3 H u0 {1,S} 4 H u0 {1,S} -5 Cs u0 {2,S} +5 Ct u0 {2,S} 6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 244, - label = "Cds-CsH_Cds-OneDeOs", + index = 249, + label = "Cds-HH_Cds-CbC=S", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 Cb u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 245, - label = "Cds-CsH_Cds-CtOs", + index = 250, + label = "Cds-HH_Cds-COC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} +3 H u0 {1,S} 4 H u0 {1,S} -5 O2s u0 {2,S} -6 Ct u0 {2,S} +5 CO u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 246, - label = "Cds-CsH_Cds-CbOs", + index = 251, + label = "Cds-HH_Cds-CdCd", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} +3 H u0 {1,S} 4 H u0 {1,S} -5 O2s u0 {2,S} -6 Cb u0 {2,S} +5 Cd u0 {2,S} {7,D} +6 Cd u0 {2,S} {8,D} +7 C u0 {5,D} +8 C u0 {6,D} """, kinetics = None, ) entry( - index = 247, - label = "Cds-CsH_Cds-COOs", + index = 252, + label = "Cds-HH_Cds-CdCd_cyc", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 Cd u0 {2,S} {7,D} +6 Cd u0 {2,S} {8,D} +7 Cd u0 {5,D} {9,S} +8 Cd u0 {6,D} {12,S} +9 Cd u0 {7,S} {10,D} +10 Cd u0 {9,D} {11,S} +11 Cd u0 {10,S} {12,D} +12 Cd u0 {8,S} {11,D} """, kinetics = None, ) entry( - index = 248, - label = "Cds-CsH_Cds-CdOs", + index = 253, + label = "Cds-HH_Cds-CdC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} +3 H u0 {1,S} 4 H u0 {1,S} -5 O2s u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +5 Cd u0 {2,S} {7,D} +6 CS u0 {2,S} +7 C u0 {5,D} """, kinetics = None, ) entry( - index = 249, - label = "Cds-CsH_Cds-C=SOs", + index = 254, + label = "Cds-HH_Cds-C=SC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} +3 H u0 {1,S} 4 H u0 {1,S} -5 O2s u0 {2,S} +5 CS u0 {2,S} 6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 250, - label = "Cds-CsH_Cds-OneDeSs", + index = 255, + label = "Cds-CsH_Cds", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 251, - label = "Cds-CsH_Cds-CtSs", + index = 256, + label = "Cds-CsH_Cds-HH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} 4 H u0 {1,S} -5 S2s u0 {2,S} -6 Ct u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 252, - label = "Cds-CsH_Cds-CbSs", + index = 257, + label = "Cds-Cs\O2s/H_Cds-HH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 Cb u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} +4 H u0 {1,S} +5 H u0 {2,S} +6 H u0 {2,S} +7 O2s u0 {3,S} """, kinetics = None, ) entry( - index = 253, - label = "Cds-CsH_Cds-COSs", + index = 258, + label = "Cds-CsH_Cds-CsH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} 4 H u0 {1,S} -5 S2s u0 {2,S} -6 CO u0 {2,S} +5 Cs u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 254, - label = "Cds-CsH_Cds-CdSs", + index = 259, + label = "Cds-CsH_Cds-(CsH-Cds-Cds)_cyc6", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} +3 Cs u0 {1,S} {8,S} 4 H u0 {1,S} -5 S2s u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +5 Cs u0 {2,S} {7,S} +6 H u0 {2,S} +7 Cd u0 {5,S} {8,D} +8 Cd u0 {3,S} {7,D} """, kinetics = None, ) entry( - index = 255, - label = "Cds-CsH_Cds-C=SSs", + index = 260, + label = "Cds-CsH_Cds-CsCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} 4 H u0 {1,S} -5 S2s u0 {2,S} -6 CS u0 {2,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 256, - label = "Cds-CsH_Cds-TwoDe", + index = 261, + label = "Cds-CsH_Cds-OsH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 257, - label = "Cds-CsH_Cds-CtCt", + index = 262, + label = "Cds-CsH_Cds-OsCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 Ct u0 {2,S} -6 Ct u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 258, - label = "Cds-CsH_Cds-CtCb", + index = 263, + label = "Cds-CsH_Cds-OsOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 Ct u0 {2,S} -6 Cb u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 O2s u0 {2,S} """, kinetics = None, ) entry( - index = 259, - label = "Cds-CsH_Cds-CtCO", + index = 264, + label = "Cds-CsH_Cds-SsH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 Ct u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 260, - label = "Cds-CsH_Cds-CbCb", + index = 265, + label = "Cds-CsH_Cds-SsCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 Cb u0 {2,S} -6 Cb u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 261, - label = "Cds-CsH_Cds-CbCO", + index = 266, + label = "Cds-CsH_Cds-SsOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 Cb u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 O2s u0 {2,S} """, kinetics = None, ) entry( - index = 262, - label = "Cds-CsH_Cds-COCO", + index = 267, + label = "Cds-CsH_Cds-SsSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 CO u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 S2s u0 {2,S} """, kinetics = None, ) entry( - index = 263, - label = "Cds-CsH_Cds-CdCt", + index = 268, + label = "Cds-CsH_Cds-OneDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Ct u0 {2,S} -7 C u0 {5,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 [H,Cs,O2s,S2s] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 264, - label = "Cds-CsH_Cds-CdCb", + index = 269, + label = "Cds-CsH_Cds-OneDeH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Cb u0 {2,S} -7 C u0 {5,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 265, - label = "Cds-CsH_Cds-CdCO", + index = 270, + label = "Cds-CsH_Cds-CtH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} 4 H u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 CO u0 {2,S} -7 C u0 {5,D} +5 H u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 266, - label = "Cds-CsH_Cds-CtC=S", + index = 271, + label = "Cds-CsH_Cds-CbH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} 4 H u0 {1,S} -5 Ct u0 {2,S} -6 CS u0 {2,S} +5 H u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 267, - label = "Cds-CsH_Cds-CbC=S", + index = 272, + label = "Cds-CsH_Cds-COH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} 4 H u0 {1,S} -5 Cb u0 {2,S} -6 CS u0 {2,S} +5 H u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 268, - label = "Cds-CsH_Cds-COC=S", + index = 273, + label = "Cds-CsH_Cds-(Cd-Cd-Cd-Cd-Cd)H", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 CO u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 H u0 {2,S} +6 Cd u0 {2,S} {7,D} +7 Cd u0 {6,D} {8,S} +8 Cd u0 {7,S} {9,D} +9 Cd u0 {8,D} {10,S} +10 Cd u0 {9,S} """, kinetics = None, ) entry( - index = 269, - label = "Cds-CsH_Cds-CdCd", + index = 274, + label = "Cds-CsH_Cds-(Cd-Cd-Cd)H", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} 4 H u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Cd u0 {2,S} {8,D} -7 C u0 {5,D} -8 C u0 {6,D} +5 H u0 {2,S} +6 Cd u0 {2,S} {7,D} +7 Cd u0 {6,D} {8,S} +8 Cd u0 {7,S} """, kinetics = None, ) entry( - index = 270, - label = "Cds-CsH_Cds-CdC=S", + index = 275, + label = "Cds-CsH_Cds-Cd(Cd)H", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} 4 H u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 CS u0 {2,S} -7 C u0 {5,D} +5 H u0 {2,S} +6 Cd u0 {2,S} {7,S} +7 Cd u0 {6,S} """, kinetics = None, ) entry( - index = 271, - label = "Cds-CsH_Cds-C=SC=S", + index = 276, + label = "Cds-CsH_Cds-CdH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} 4 H u0 {1,S} -5 CS u0 {2,S} -6 CS u0 {2,S} +5 H u0 {2,S} +6 Cd u0 {2,S} {7,D} +7 C u0 {6,D} """, kinetics = None, ) entry( - index = 272, - label = "Cds-CsCs_Cds", + index = 277, + label = "Cds-CsH_Cds-(CdsH-Cds)_cyc5", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +3 Cs u0 {1,S} {7,S} +4 H u0 {1,S} +5 H u0 {2,S} +6 Cd u0 {2,S} {7,D} +7 Cd u0 {3,S} {6,D} """, kinetics = None, ) entry( - index = 273, - label = "Cds-CsCs_Cds-HH", + index = 278, + label = "Cds-CsH_Cds-C=SH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} -4 Cs u0 {1,S} +4 H u0 {1,S} 5 H u0 {2,S} -6 H u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 274, - label = "Cds-CsCs_Cds-CsH", + index = 279, + label = "Cds-CsH_Cds-OneDeCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 275, - label = "Cds-CsCs_Cds-CsCs", + index = 280, + label = "Cds-CsH_Cds-CtCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} -4 Cs u0 {1,S} +4 H u0 {1,S} 5 Cs u0 {2,S} -6 Cs u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 276, - label = "Cds-CsCs_Cds-OsH", + index = 281, + label = "Cds-CsH_Cds-CbCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 H u0 {2,S} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 277, - label = "Cds-CsCs_Cds-OsCs", + index = 282, + label = "Cds-CsH_Cds-COCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 Cs u0 {2,S} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 278, - label = "Cds-CsCs_Cds-OsOs", + index = 283, + label = "Cds-CsH_Cds-CdCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 O2s u0 {2,S} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 Cd u0 {2,S} {7,D} +7 C u0 {6,D} """, kinetics = None, ) entry( - index = 279, - label = "Cds-CsCs_Cds-SsH", + index = 284, + label = "Cds-CsH_Cds-C=SCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 H u0 {2,S} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 280, - label = "Cds-CsCs_Cds-SsCs", + index = 285, + label = "Cds-CsH_Cds-OneDeOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 Cs u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 281, - label = "Cds-CsCs_Cds-SsOs", + index = 286, + label = "Cds-CsH_Cds-CtOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 O2s u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 282, - label = "Cds-CsCs_Cds-SsSs", + index = 287, + label = "Cds-CsH_Cds-CbOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 S2s u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 283, - label = "Cds-CsCs_Cds-OneDe", + index = 288, + label = "Cds-CsH_Cds-COOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 [H,Cs,O2s,S2s] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 284, - label = "Cds-CsCs_Cds-OneDeH", + index = 289, + label = "Cds-CsH_Cds-CdOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 Cd u0 {2,S} {7,D} +7 C u0 {6,D} """, kinetics = None, ) entry( - index = 285, - label = "Cds-CsCs_Cds-CtH", + index = 290, + label = "Cds-CsH_Cds-C=SOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 Ct u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 286, - label = "Cds-CsCs_Cds-CbH", + index = 291, + label = "Cds-CsH_Cds-OneDeSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 Cb u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 287, - label = "Cds-CsCs_Cds-COH", + index = 292, + label = "Cds-CsH_Cds-CtSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 288, - label = "Cds-CsCs_Cds-CdH", + index = 293, + label = "Cds-CsH_Cds-CbSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 289, - label = "Cds-CsCs_Cds-C=SH", + index = 294, + label = "Cds-CsH_Cds-COSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 290, - label = "Cds-CsCs_Cds-OneDeCs", + index = 295, + label = "Cds-CsH_Cds-CdSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 Cd u0 {2,S} {7,D} +7 C u0 {6,D} +""", + kinetics = None, +) + +entry( + index = 296, + label = "Cds-CsH_Cds-C=SSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 297, + label = "Cds-CsH_Cds-TwoDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} 6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 291, - label = "Cds-CsCs_Cds-CtCs", + index = 298, + label = "Cds-CsH_Cds-CtCt", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {2,S} +4 H u0 {1,S} +5 Ct u0 {2,S} 6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 292, - label = "Cds-CsCs_Cds-CbCs", + index = 299, + label = "Cds-CsH_Cds-CtCb", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {2,S} +4 H u0 {1,S} +5 Ct u0 {2,S} 6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 293, - label = "Cds-CsCs_Cds-COCs", + index = 300, + label = "Cds-CsH_Cds-CtCO", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {2,S} +4 H u0 {1,S} +5 Ct u0 {2,S} 6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 294, - label = "Cds-CsCs_Cds-CdCs", + index = 301, + label = "Cds-CsH_Cds-CbCb", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +4 H u0 {1,S} +5 Cb u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 295, - label = "Cds-CsCs_Cds-C=SCs", + index = 302, + label = "Cds-CsH_Cds-CbCO", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 CS u0 {2,S} +4 H u0 {1,S} +5 Cb u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 296, - label = "Cds-CsCs_Cds-OneDeOs", + index = 303, + label = "Cds-CsH_Cds-COCO", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 CO u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 297, - label = "Cds-CsCs_Cds-CtOs", + index = 304, + label = "Cds-CsH_Cds-CdCt", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 O2s u0 {2,S} +4 H u0 {1,S} +5 Cd u0 {2,S} {7,D} 6 Ct u0 {2,S} +7 C u0 {5,D} """, kinetics = None, ) entry( - index = 298, - label = "Cds-CsCs_Cds-CbOs", + index = 305, + label = "Cds-CsH_Cds-CdCb", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 O2s u0 {2,S} +4 H u0 {1,S} +5 Cd u0 {2,S} {7,D} 6 Cb u0 {2,S} +7 C u0 {5,D} """, kinetics = None, ) entry( - index = 299, - label = "Cds-CsCs_Cds-COOs", + index = 306, + label = "Cds-CsH_Cds-CdCO", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 O2s u0 {2,S} +4 H u0 {1,S} +5 Cd u0 {2,S} {7,D} 6 CO u0 {2,S} +7 C u0 {5,D} """, kinetics = None, ) entry( - index = 300, - label = "Cds-CsCs_Cds-CdOs", + index = 307, + label = "Cds-CsH_Cds-CtC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +4 H u0 {1,S} +5 Ct u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 301, - label = "Cds-CsCs_Cds-C=SOs", + index = 308, + label = "Cds-CsH_Cds-CbC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 O2s u0 {2,S} +4 H u0 {1,S} +5 Cb u0 {2,S} 6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 302, - label = "Cds-CsCs_Cds-OneDeSs", + index = 309, + label = "Cds-CsH_Cds-COC=S", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 CO u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 303, - label = "Cds-CsCs_Cds-CtSs", + index = 310, + label = "Cds-CsH_Cds-CdCd", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 Ct u0 {2,S} +4 H u0 {1,S} +5 Cd u0 {2,S} {7,D} +6 Cd u0 {2,S} {8,D} +7 C u0 {5,D} +8 C u0 {6,D} """, kinetics = None, ) entry( - index = 304, - label = "Cds-CsCs_Cds-CbSs", + index = 311, + label = "Cds-CsH_Cds-CdC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 Cb u0 {2,S} +4 H u0 {1,S} +5 Cd u0 {2,S} {7,D} +6 CS u0 {2,S} +7 C u0 {5,D} """, kinetics = None, ) entry( - index = 305, - label = "Cds-CsCs_Cds-COSs", + index = 312, + label = "Cds-CsH_Cds-C=SC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 CO u0 {2,S} +4 H u0 {1,S} +5 CS u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 306, - label = "Cds-CsCs_Cds-CdSs", + index = 313, + label = "Cds-CsCs_Cds", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} 4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 307, - label = "Cds-CsCs_Cds-C=SSs", + index = 314, + label = "Cds-CsCs_Cds-HH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} 4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 CS u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 308, - label = "Cds-CsCs_Cds-TwoDe", + index = 315, + label = "Cds-CsCs_Cds-CsH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 309, - label = "Cds-CsCs_Cds-CtCt", + index = 316, + label = "Cds-CsCs_Cds-CsCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} 4 Cs u0 {1,S} -5 Ct u0 {2,S} -6 Ct u0 {2,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 310, - label = "Cds-CsCs_Cds-CtCb", + index = 317, + label = "Cds-CsCs_Cds-OsH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Ct u0 {2,S} -6 Cb u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 311, - label = "Cds-CsCs_Cds-CtCO", + index = 318, + label = "Cds-CsCs_Cds-OsCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Ct u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 312, - label = "Cds-CsCs_Cds-CbCb", + index = 319, + label = "Cds-CsCs_Cds-OsOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Cb u0 {2,S} -6 Cb u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 O2s u0 {2,S} """, kinetics = None, ) entry( - index = 313, - label = "Cds-CsCs_Cds-CbCO", + index = 320, + label = "Cds-CsCs_Cds-SsH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Cb u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 314, - label = "Cds-CsCs_Cds-COCO", + index = 321, + label = "Cds-CsCs_Cds-SsCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 CO u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 315, - label = "Cds-CsCs_Cds-CdCt", + index = 322, + label = "Cds-CsCs_Cds-SsOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Ct u0 {2,S} -7 C u0 {5,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 O2s u0 {2,S} """, kinetics = None, ) entry( - index = 316, - label = "Cds-CsCs_Cds-CdCb", + index = 323, + label = "Cds-CsCs_Cds-SsSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Cb u0 {2,S} -7 C u0 {5,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 S2s u0 {2,S} """, kinetics = None, ) entry( - index = 317, - label = "Cds-CsCs_Cds-CdCO", + index = 324, + label = "Cds-CsCs_Cds-OneDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 CO u0 {2,S} -7 C u0 {5,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 [H,Cs,O2s,S2s] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 318, - label = "Cds-CsCs_Cds-CtC=S", + index = 325, + label = "Cds-CsCs_Cds-OneDeH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Ct u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 319, - label = "Cds-CsCs_Cds-CbC=S", + index = 326, + label = "Cds-CsCs_Cds-CtH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} 4 Cs u0 {1,S} -5 Cb u0 {2,S} -6 CS u0 {2,S} +5 H u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 320, - label = "Cds-CsCs_Cds-COC=S", + index = 327, + label = "Cds-CsCs_Cds-CbH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} 4 Cs u0 {1,S} -5 CO u0 {2,S} -6 CS u0 {2,S} +5 H u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 321, - label = "Cds-CsCs_Cds-CdCd", + index = 328, + label = "Cds-CsCs_Cds-COH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} 4 Cs u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Cd u0 {2,S} {8,D} -7 C u0 {5,D} -8 C u0 {6,D} +5 H u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 322, - label = "Cds-CsCs_Cds-CdC=S", + index = 329, + label = "Cds-CsCs_Cds-CdH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} 4 Cs u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 CS u0 {2,S} -7 C u0 {5,D} +5 H u0 {2,S} +6 Cd u0 {2,S} {7,D} +7 C u0 {6,D} """, kinetics = None, ) entry( - index = 323, - label = "Cds-CsCs_Cds-C=SC=S", + index = 330, + label = "Cds-CsCs_Cds-C=SH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cs u0 {1,S} 4 Cs u0 {1,S} -5 CS u0 {2,S} +5 H u0 {2,S} 6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 324, - label = "Cds-SsH_Cds", + index = 331, + label = "Cds-CsCs_Cds-OneDeCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 S2s u0 {1,S} -4 H u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 325, - label = "Cds-SsCs_Cds", + index = 332, + label = "Cds-CsCs_Cds-CtCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 S2s u0 {1,S} +3 Cs u0 {1,S} 4 Cs u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +5 Cs u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 326, - label = "Cds-SsSs_Cds", + index = 333, + label = "Cds-CsCs_Cds-CbCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 S2s u0 {1,S} -4 S2s u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 1499, - label = "Cds-N3sH_Cds", + index = 334, + label = "Cds-CsCs_Cds-COCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 N3s u0 {1,S} -4 H u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 327, - label = "Cds-OsH_Cds", + index = 335, + label = "Cds-CsCs_Cds-CdCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 O2s u0 {1,S} -4 H u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 Cd u0 {2,S} {7,D} +7 C u0 {6,D} """, kinetics = None, ) entry( - index = 328, - label = "Cds-OsH_Cds-CsH", + index = 336, + label = "Cds-CsCs_Cds-C=SCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 O2s u0 {1,S} -4 H u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} 5 Cs u0 {2,S} -6 H u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 329, - label = "Cds-OsCs_Cds", + index = 337, + label = "Cds-CsCs_Cds-OneDeOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 O2s u0 {1,S} -4 Cs u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 330, - label = "Cds-OsOs_Cds", + index = 338, + label = "Cds-CsCs_Cds-CtOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 O2s u0 {1,S} -4 O2s u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 331, - label = "Cds-OsSs_Cds", + index = 339, + label = "Cds-CsCs_Cds-CbOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 O2s u0 {1,S} -4 S2s u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 332, - label = "Cds-OneDe_Cds", + index = 340, + label = "Cds-CsCs_Cds-COOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -4 [H,Cs,O2s,S2s] u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 333, - label = "Cds-OneDeH_Cds", + index = 341, + label = "Cds-CsCs_Cds-CdOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -4 H u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 Cd u0 {2,S} {7,D} +7 C u0 {6,D} """, kinetics = None, ) entry( - index = 334, - label = "Cds-CtH_Cds", + index = 342, + label = "Cds-CsCs_Cds-C=SOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 335, - label = "Cds-CtH_Cds-HH", + index = 343, + label = "Cds-CsCs_Cds-OneDeSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 336, - label = "Cds-CtH_Cds-CsH", + index = 344, + label = "Cds-CsCs_Cds-CtSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 337, - label = "Cds-CtH_Cds-CsCs", + index = 345, + label = "Cds-CsCs_Cds-CbSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 338, - label = "Cds-CtH_Cds-OsH", + index = 346, + label = "Cds-CsCs_Cds-COSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 339, - label = "Cds-CtH_Cds-OsCs", + index = 347, + label = "Cds-CsCs_Cds-CdSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 Cs u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 Cd u0 {2,S} {7,D} +7 C u0 {6,D} """, kinetics = None, ) entry( - index = 340, - label = "Cds-CtH_Cds-OsOs", + index = 348, + label = "Cds-CsCs_Cds-C=SSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 O2s u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 341, - label = "Cds-CtH_Cds-SsH", + index = 349, + label = "Cds-CsCs_Cds-TwoDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 342, - label = "Cds-CtH_Cds-SsCs", + index = 350, + label = "Cds-CsCs_Cds-CtCt", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 Cs u0 {2,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Ct u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 343, - label = "Cds-CtH_Cds-SsOs", + index = 351, + label = "Cds-CsCs_Cds-CtCb", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 O2s u0 {2,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Ct u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 344, - label = "Cds-CtH_Cds-SsSs", + index = 352, + label = "Cds-CsCs_Cds-CtCO", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 S2s u0 {2,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Ct u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 345, - label = "Cds-CtH_Cds-OneDe", + index = 353, + label = "Cds-CsCs_Cds-CbCb", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 [H,Cs,O2s,S2s] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Cb u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 346, - label = "Cds-CtH_Cds-OneDeH", + index = 354, + label = "Cds-CsCs_Cds-CbCO", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Cb u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 347, - label = "Cds-CtH_Cds-CtH", + index = 355, + label = "Cds-CsCs_Cds-COCO", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 Ct u0 {2,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 CO u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 348, - label = "Cds-CtH_Cds-CbH", + index = 356, + label = "Cds-CsCs_Cds-CdCt", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 Cb u0 {2,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Cd u0 {2,S} {7,D} +6 Ct u0 {2,S} +7 C u0 {5,D} """, kinetics = None, ) entry( - index = 349, - label = "Cds-CtH_Cds-COH", + index = 357, + label = "Cds-CsCs_Cds-CdCb", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 CO u0 {2,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Cd u0 {2,S} {7,D} +6 Cb u0 {2,S} +7 C u0 {5,D} """, kinetics = None, ) entry( - index = 350, - label = "Cds-CtH_Cds-CdH", + index = 358, + label = "Cds-CsCs_Cds-CdCO", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Cd u0 {2,S} {7,D} +6 CO u0 {2,S} +7 C u0 {5,D} """, kinetics = None, ) entry( - index = 351, - label = "Cds-CtH_Cds-C=SH", + index = 359, + label = "Cds-CsCs_Cds-CtC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Ct u0 {2,S} 6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 352, - label = "Cds-CtH_Cds-OneDeCs", + index = 360, + label = "Cds-CsCs_Cds-CbC=S", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Cb u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 353, - label = "Cds-CtH_Cds-CtCs", + index = 361, + label = "Cds-CsCs_Cds-COC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 Ct u0 {2,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 CO u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 354, - label = "Cds-CtH_Cds-CbCs", + index = 362, + label = "Cds-CsCs_Cds-(Cd-Cd-Cd)Cd", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 Cb u0 {2,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Cd u0 {2,S} {7,D} +6 Cd u0 {2,S} +7 Cd u0 {5,D} {8,S} +8 Cd u0 {7,S} """, kinetics = None, ) entry( - index = 355, - label = "Cds-CtH_Cds-COCs", + index = 363, + label = "Cds-CsCs_Cds-CdCd", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 CO u0 {2,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Cd u0 {2,S} {7,D} +6 Cd u0 {2,S} {8,D} +7 C u0 {5,D} +8 C u0 {6,D} """, kinetics = None, ) entry( - index = 356, - label = "Cds-CtH_Cds-CdCs", + index = 364, + label = "Cds-CsCs_Cds-CdC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Cd u0 {2,S} {7,D} +6 CS u0 {2,S} +7 C u0 {5,D} """, kinetics = None, ) entry( - index = 357, - label = "Cds-CtH_Cds-C=SCs", + index = 365, + label = "Cds-CsCs_Cds-C=SC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 CS u0 {2,S} 6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 358, - label = "Cds-CtH_Cds-OneDeOs", + index = 366, + label = "Cds-SsH_Cds", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 S2s u0 {1,S} +4 H u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 359, - label = "Cds-CtH_Cds-CtOs", + index = 367, + label = "Cds-SsCs_Cds", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 Ct u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 S2s u0 {1,S} +4 Cs u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 360, - label = "Cds-CtH_Cds-CbOs", + index = 368, + label = "Cds-SsSs_Cds", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 Cb u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 361, - label = "Cds-CtH_Cds-COOs", + index = 369, + label = "Cds-N3sH_Cds", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 N3s u0 {1,S} +4 H u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 362, - label = "Cds-CtH_Cds-CdOs", + index = 370, + label = "Cds-OsH_Cds", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O2s u0 {1,S} +4 H u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 363, - label = "Cds-CtH_Cds-C=SOs", + index = 371, + label = "Cds-OsH_Cds-CsH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O2s u0 {1,S} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 364, - label = "Cds-CtH_Cds-OneDeSs", + index = 372, + label = "Cds-OsCs_Cds", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O2s u0 {1,S} +4 Cs u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 365, - label = "Cds-CtH_Cds-CtSs", + index = 373, + label = "Cds-OsOs_Cds", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 Ct u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O2s u0 {1,S} +4 O2s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 366, - label = "Cds-CtH_Cds-CbSs", + index = 374, + label = "Cds-OsSs_Cds", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 Cb u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O2s u0 {1,S} +4 S2s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 367, - label = "Cds-CtH_Cds-COSs", + index = 375, + label = "Cds-OneDe_Cds", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 [H,Cs,O2s,S2s] u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 368, - label = "Cds-CtH_Cds-CdSs", + index = 376, + label = "Cds-OneDeH_Cds", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 H u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 369, - label = "Cds-CtH_Cds-C=SSs", + index = 377, + label = "Cds-CtH_Cds", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} 4 H u0 {1,S} -5 S2s u0 {2,S} -6 CS u0 {2,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 370, - label = "Cds-CtH_Cds-TwoDe", + index = 378, + label = "Cds-CtH_Cds-HH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 H u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 371, - label = "Cds-CtH_Cds-CtCt", + index = 379, + label = "Cds-CtH_Cds-CsH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} 4 H u0 {1,S} -5 Ct u0 {2,S} -6 Ct u0 {2,S} +5 Cs u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 372, - label = "Cds-CtH_Cds-CtCb", + index = 380, + label = "Cds-CtH_Cds-CsCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} 4 H u0 {1,S} -5 Ct u0 {2,S} -6 Cb u0 {2,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 373, - label = "Cds-CtH_Cds-CtCO", + index = 381, + label = "Cds-CtH_Cds-OsH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 Ct u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 374, - label = "Cds-CtH_Cds-CbCb", + index = 382, + label = "Cds-CtH_Cds-OsCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 Cb u0 {2,S} -6 Cb u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 375, - label = "Cds-CtH_Cds-CbCO", + index = 383, + label = "Cds-CtH_Cds-OsOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 Cb u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 O2s u0 {2,S} """, kinetics = None, ) entry( - index = 376, - label = "Cds-CtH_Cds-COCO", + index = 384, + label = "Cds-CtH_Cds-SsH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 CO u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 377, - label = "Cds-CtH_Cds-CdCt", + index = 385, + label = "Cds-CtH_Cds-SsCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Ct u0 {2,S} -7 C u0 {5,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 378, - label = "Cds-CtH_Cds-CdCb", + index = 386, + label = "Cds-CtH_Cds-SsOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Cb u0 {2,S} -7 C u0 {5,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 O2s u0 {2,S} """, kinetics = None, ) entry( - index = 379, - label = "Cds-CtH_Cds-CdCO", + index = 387, + label = "Cds-CtH_Cds-SsSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 CO u0 {2,S} -7 C u0 {5,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 S2s u0 {2,S} """, kinetics = None, ) entry( - index = 380, - label = "Cds-CtH_Cds-CtC=S", + index = 388, + label = "Cds-CtH_Cds-OneDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 Ct u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 [H,Cs,O2s,S2s] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 381, - label = "Cds-CtH_Cds-CbC=S", + index = 389, + label = "Cds-CtH_Cds-OneDeH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 Cb u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 382, - label = "Cds-CtH_Cds-COC=S", + index = 390, + label = "Cds-CtH_Cds-CtH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} 4 H u0 {1,S} -5 CO u0 {2,S} -6 CS u0 {2,S} +5 H u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 383, - label = "Cds-CtH_Cds-CdCd", + index = 391, + label = "Cds-CtH_Cds-CbH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} 4 H u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Cd u0 {2,S} {8,D} -7 C u0 {5,D} -8 C u0 {6,D} +5 H u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 384, - label = "Cds-CtH_Cds-CdC=S", + index = 392, + label = "Cds-CtH_Cds-COH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} 4 H u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 CS u0 {2,S} -7 C u0 {5,D} +5 H u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 385, - label = "Cds-CtH_Cds-C=SC=S", + index = 393, + label = "Cds-CtH_Cds-CdH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} 4 H u0 {1,S} -5 CS u0 {2,S} -6 CS u0 {2,S} +5 H u0 {2,S} +6 Cd u0 {2,S} {7,D} +7 C u0 {6,D} """, kinetics = None, ) entry( - index = 386, - label = "Cds-CbH_Cds", + index = 394, + label = "Cds-CtH_Cds-C=SH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 H u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +5 H u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 387, - label = "Cds-CbH_Cds-HH", + index = 395, + label = "Cds-CtH_Cds-OneDeCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 388, - label = "Cds-CbH_Cds-CsH", + index = 396, + label = "Cds-CtH_Cds-CtCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 H u0 {1,S} 5 Cs u0 {2,S} -6 H u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 389, - label = "Cds-CbH_Cds-CsCs", + index = 397, + label = "Cds-CtH_Cds-CbCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 H u0 {1,S} 5 Cs u0 {2,S} -6 Cs u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 390, - label = "Cds-CbH_Cds-OsH", + index = 398, + label = "Cds-CtH_Cds-COCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 H u0 {1,S} -5 O2s u0 {2,S} -6 H u0 {2,S} +5 Cs u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 391, - label = "Cds-CbH_Cds-OsCs", + index = 399, + label = "Cds-CtH_Cds-CdCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 H u0 {1,S} -5 O2s u0 {2,S} -6 Cs u0 {2,S} +5 Cs u0 {2,S} +6 Cd u0 {2,S} {7,D} +7 C u0 {6,D} """, kinetics = None, ) entry( - index = 392, - label = "Cds-CbH_Cds-OsOs", + index = 400, + label = "Cds-CtH_Cds-C=SCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 H u0 {1,S} -5 O2s u0 {2,S} -6 O2s u0 {2,S} +5 Cs u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 393, - label = "Cds-CbH_Cds-SsH", + index = 401, + label = "Cds-CtH_Cds-OneDeOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 394, - label = "Cds-CbH_Cds-SsCs", + index = 402, + label = "Cds-CtH_Cds-CtOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 Cs u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 395, - label = "Cds-CbH_Cds-SsOs", + index = 403, + label = "Cds-CtH_Cds-CbOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 O2s u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 396, - label = "Cds-CbH_Cds-SsSs", + index = 404, + label = "Cds-CtH_Cds-COOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 S2s u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 397, - label = "Cds-CbH_Cds-OneDe", + index = 405, + label = "Cds-CtH_Cds-CdOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 [H,Cs,O2s,S2s] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 Cd u0 {2,S} {7,D} +7 C u0 {6,D} """, kinetics = None, ) entry( - index = 398, - label = "Cds-CbH_Cds-OneDeH", + index = 406, + label = "Cds-CtH_Cds-C=SOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 399, - label = "Cds-CbH_Cds-CtH", + index = 407, + label = "Cds-CtH_Cds-OneDeSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 Ct u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 400, - label = "Cds-CbH_Cds-CbH", + index = 408, + label = "Cds-CtH_Cds-CtSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 Cb u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 401, - label = "Cds-CbH_Cds-COH", + index = 409, + label = "Cds-CtH_Cds-CbSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 402, - label = "Cds-CbH_Cds-CdH", + index = 410, + label = "Cds-CtH_Cds-COSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 1079, - label = "Cds-CbH_Cds-Cd(CdCb)H", + index = 411, + label = "Cds-CtH_Cds-CdSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Cd u0 {6,D} {8,S} -8 Cb u0 {7,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 Cd u0 {2,S} {7,D} +7 C u0 {6,D} """, kinetics = None, ) entry( - index = 403, - label = "Cds-CbH_Cds-C=SH", + index = 412, + label = "Cds-CtH_Cds-C=SSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 404, - label = "Cds-CbH_Cds-OneDeCs", + index = 413, + label = "Cds-CtH_Cds-TwoDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} 6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 405, - label = "Cds-CbH_Cds-CtCs", + index = 414, + label = "Cds-CtH_Cds-CtCt", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 H u0 {1,S} -5 Cs u0 {2,S} +5 Ct u0 {2,S} 6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 406, - label = "Cds-CbH_Cds-CbCs", + index = 415, + label = "Cds-CtH_Cds-CtCb", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 H u0 {1,S} -5 Cs u0 {2,S} +5 Ct u0 {2,S} 6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 407, - label = "Cds-CbH_Cds-COCs", + index = 416, + label = "Cds-CtH_Cds-CtCO", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 H u0 {1,S} -5 Cs u0 {2,S} +5 Ct u0 {2,S} 6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 408, - label = "Cds-CbH_Cds-CdCs", + index = 417, + label = "Cds-CtH_Cds-CbCb", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 H u0 {1,S} -5 Cs u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +5 Cb u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 409, - label = "Cds-CbH_Cds-C=SCs", + index = 418, + label = "Cds-CtH_Cds-CbCO", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 H u0 {1,S} -5 Cs u0 {2,S} -6 CS u0 {2,S} +5 Cb u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 410, - label = "Cds-CbH_Cds-OneDeOs", + index = 419, + label = "Cds-CtH_Cds-COCO", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 CO u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 411, - label = "Cds-CbH_Cds-CtOs", + index = 420, + label = "Cds-CtH_Cds-CdCt", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 H u0 {1,S} -5 O2s u0 {2,S} +5 Cd u0 {2,S} {7,D} 6 Ct u0 {2,S} +7 C u0 {5,D} """, kinetics = None, ) entry( - index = 412, - label = "Cds-CbH_Cds-CbOs", + index = 421, + label = "Cds-CtH_Cds-CdCb", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 H u0 {1,S} -5 O2s u0 {2,S} +5 Cd u0 {2,S} {7,D} 6 Cb u0 {2,S} +7 C u0 {5,D} """, kinetics = None, ) entry( - index = 413, - label = "Cds-CbH_Cds-COOs", + index = 422, + label = "Cds-CtH_Cds-CdCO", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 H u0 {1,S} -5 O2s u0 {2,S} +5 Cd u0 {2,S} {7,D} 6 CO u0 {2,S} +7 C u0 {5,D} """, kinetics = None, ) entry( - index = 414, - label = "Cds-CbH_Cds-CdOs", + index = 423, + label = "Cds-CtH_Cds-CtC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 H u0 {1,S} -5 O2s u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +5 Ct u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 415, - label = "Cds-CbH_Cds-C=SOs", + index = 424, + label = "Cds-CtH_Cds-CbC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 H u0 {1,S} -5 O2s u0 {2,S} +5 Cb u0 {2,S} 6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 416, - label = "Cds-CbH_Cds-OneDeSs", + index = 425, + label = "Cds-CtH_Cds-COC=S", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 CO u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 417, - label = "Cds-CbH_Cds-CtSs", + index = 426, + label = "Cds-CtH_Cds-CdCd", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 H u0 {1,S} -5 S2s u0 {2,S} -6 Ct u0 {2,S} +5 Cd u0 {2,S} {7,D} +6 Cd u0 {2,S} {8,D} +7 C u0 {5,D} +8 C u0 {6,D} """, kinetics = None, ) entry( - index = 418, - label = "Cds-CbH_Cds-CbSs", + index = 427, + label = "Cds-CtH_Cds-CdC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 H u0 {1,S} -5 S2s u0 {2,S} -6 Cb u0 {2,S} +5 Cd u0 {2,S} {7,D} +6 CS u0 {2,S} +7 C u0 {5,D} """, kinetics = None, ) entry( - index = 419, - label = "Cds-CbH_Cds-COSs", + index = 428, + label = "Cds-CtH_Cds-C=SC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 H u0 {1,S} -5 S2s u0 {2,S} -6 CO u0 {2,S} +5 CS u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 420, - label = "Cds-CbH_Cds-CdSs", + index = 429, + label = "Cds-CbH_Cds", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cb u0 {1,S} 4 H u0 {1,S} -5 S2s u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 421, - label = "Cds-CbH_Cds-C=SSs", + index = 430, + label = "Cds-CbH_Cds-HH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cb u0 {1,S} 4 H u0 {1,S} -5 S2s u0 {2,S} -6 CS u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 422, - label = "Cds-CbH_Cds-TwoDe", + index = 431, + label = "Cds-CbH_Cds-CsH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 423, - label = "Cds-CbH_Cds-CtCt", + index = 432, + label = "Cds-CbH_Cds-CsCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cb u0 {1,S} 4 H u0 {1,S} -5 Ct u0 {2,S} -6 Ct u0 {2,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 424, - label = "Cds-CbH_Cds-CtCb", + index = 433, + label = "Cds-CbH_Cds-OsH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 Ct u0 {2,S} -6 Cb u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 425, - label = "Cds-CbH_Cds-CtCO", + index = 434, + label = "Cds-CbH_Cds-OsCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 Ct u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 426, - label = "Cds-CbH_Cds-CbCb", + index = 435, + label = "Cds-CbH_Cds-OsOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 Cb u0 {2,S} -6 Cb u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 O2s u0 {2,S} """, kinetics = None, ) entry( - index = 427, - label = "Cds-CbH_Cds-CbCO", + index = 436, + label = "Cds-CbH_Cds-SsH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 Cb u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 428, - label = "Cds-CbH_Cds-COCO", + index = 437, + label = "Cds-CbH_Cds-SsCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 CO u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 429, - label = "Cds-CbH_Cds-CdCt", + index = 438, + label = "Cds-CbH_Cds-SsOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Ct u0 {2,S} -7 C u0 {5,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 O2s u0 {2,S} """, kinetics = None, ) entry( - index = 430, - label = "Cds-CbH_Cds-CdCb", + index = 439, + label = "Cds-CbH_Cds-SsSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Cb u0 {2,S} -7 C u0 {5,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 S2s u0 {2,S} """, kinetics = None, ) entry( - index = 431, - label = "Cds-CbH_Cds-CdCO", + index = 440, + label = "Cds-CbH_Cds-OneDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 CO u0 {2,S} -7 C u0 {5,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 [H,Cs,O2s,S2s] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 432, - label = "Cds-CbH_Cds-CtC=S", + index = 441, + label = "Cds-CbH_Cds-OneDeH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 Ct u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 433, - label = "Cds-CbH_Cds-CbC=S", + index = 442, + label = "Cds-CbH_Cds-CtH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cb u0 {1,S} 4 H u0 {1,S} -5 Cb u0 {2,S} -6 CS u0 {2,S} +5 H u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 434, - label = "Cds-CbH_Cds-COC=S", + index = 443, + label = "Cds-CbH_Cds-CbH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cb u0 {1,S} 4 H u0 {1,S} -5 CO u0 {2,S} -6 CS u0 {2,S} +5 H u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 435, - label = "Cds-CbH_Cds-CdCd", + index = 444, + label = "Cds-CbH_Cds-COH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cb u0 {1,S} 4 H u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Cd u0 {2,S} {8,D} -7 C u0 {5,D} -8 C u0 {6,D} +5 H u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 436, - label = "Cds-CbH_Cds-CdC=S", + index = 445, + label = "Cds-CbH_Cds-CdH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cb u0 {1,S} 4 H u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 CS u0 {2,S} -7 C u0 {5,D} +5 H u0 {2,S} +6 Cd u0 {2,S} {7,D} +7 C u0 {6,D} """, kinetics = None, ) entry( - index = 437, - label = "Cds-CbH_Cds-C=SC=S", + index = 446, + label = "Cds-CbH_Cds-Cd(CdCb)H", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cb u0 {1,S} 4 H u0 {1,S} -5 CS u0 {2,S} -6 CS u0 {2,S} +5 H u0 {2,S} +6 Cd u0 {2,S} {7,D} +7 Cd u0 {6,D} {8,S} +8 Cb u0 {7,S} """, kinetics = None, ) entry( - index = 438, - label = "Cds-COH_Cds", + index = 447, + label = "Cds-CbH_Cds-C=SH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 CO u0 {1,S} +3 Cb u0 {1,S} 4 H u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +5 H u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 439, - label = "Cds-CdH_Cds", + index = 448, + label = "Cds-CbH_Cds-OneDeCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 440, - label = "Cds-CdH_Cds-HH", + index = 449, + label = "Cds-CbH_Cds-CtCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} 4 H u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} +5 Cs u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 441, - label = "Cds-CdH_Cds-CsH", + index = 450, + label = "Cds-CbH_Cds-CbCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} 4 H u0 {1,S} 5 Cs u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 442, - label = "Cds-CdH_Cds-CsCs", + index = 451, + label = "Cds-CbH_Cds-COCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} 4 H u0 {1,S} 5 Cs u0 {2,S} -6 Cs u0 {2,S} -7 C u0 {3,D} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 443, - label = "Cds-CdH_Cds-OsH", + index = 452, + label = "Cds-CbH_Cds-CdCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} 4 H u0 {1,S} -5 O2s u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} +5 Cs u0 {2,S} +6 Cd u0 {2,S} {7,D} +7 C u0 {6,D} """, kinetics = None, ) entry( - index = 444, - label = "Cds-CdH_Cds-OsCs", + index = 453, + label = "Cds-CbH_Cds-C=SCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} 4 H u0 {1,S} -5 O2s u0 {2,S} -6 Cs u0 {2,S} -7 C u0 {3,D} +5 Cs u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 445, - label = "Cds-CdH_Cds-OsOs", + index = 454, + label = "Cds-CbH_Cds-OneDeOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 O2s u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 446, - label = "Cds-CdH_Cds-SsH", + index = 455, + label = "Cds-CbH_Cds-CtOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 447, - label = "Cds-CdH_Cds-SsCs", + index = 456, + label = "Cds-CbH_Cds-CbOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 Cs u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 448, - label = "Cds-CdH_Cds-SsOs", + index = 457, + label = "Cds-CbH_Cds-COOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 O2s u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 449, - label = "Cds-CdH_Cds-SsSs", + index = 458, + label = "Cds-CbH_Cds-CdOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 S2s u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 Cd u0 {2,S} {7,D} +7 C u0 {6,D} """, kinetics = None, ) entry( - index = 450, - label = "Cds-CdH_Cds-OneDe", + index = 459, + label = "Cds-CbH_Cds-C=SOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 R u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 451, - label = "Cds-CdH_Cds-OneDeH", + index = 460, + label = "Cds-CbH_Cds-OneDeSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} 6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -7 C u0 {3,D} """, kinetics = None, ) entry( - index = 452, - label = "Cds-CdH_Cds-CtH", + index = 461, + label = "Cds-CbH_Cds-CtSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 H u0 {2,S} -6 Ct u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 453, - label = "Cds-CdH_Cds-CbH", + index = 462, + label = "Cds-CbH_Cds-CbSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 H u0 {2,S} -6 Cb u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 1077, - label = "Cds-CdH_Cds-Cb(Cb)H_cycle", + index = 463, + label = "Cds-CbH_Cds-COSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} {8,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 Cb u0 {2,S} {8,B} -7 C u0 {3,D} -8 Cb u0 {6,B} {3,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 1075, - label = "Cds(CdCb)-CdH_Cds-CbH_cycle", + index = 464, + label = "Cds-CbH_Cds-CdSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 H u0 {2,S} -6 Cb u0 {2,S} {8,B} -7 Cd u0 {3,D} {8,S} -8 Cb u0 {7,S} {6,B} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 Cd u0 {2,S} {7,D} +7 C u0 {6,D} """, kinetics = None, ) entry( - index = 454, - label = "Cds-CdH_Cds-COH", + index = 465, + label = "Cds-CbH_Cds-C=SSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 H u0 {2,S} -6 CO u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 455, - label = "Cds-CdH_Cds-CdH", + index = 466, + label = "Cds-CbH_Cds-TwoDe", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 467, + label = "Cds-CbH_Cds-CtCt", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} 4 H u0 {1,S} -5 H u0 {2,S} -6 Cd u0 {2,S} {8,D} -7 C u0 {3,D} -8 C u0 {6,D} +5 Ct u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 456, - label = "Cds-CdH_Cds-C=SH", + index = 468, + label = "Cds-CbH_Cds-CtCb", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} 4 H u0 {1,S} -5 H u0 {2,S} -6 CS u0 {2,S} -7 C u0 {3,D} +5 Ct u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 457, - label = "Cds-CdH_Cds-OneDeCs", + index = 469, + label = "Cds-CbH_Cds-CtCO", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 Ct u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 458, - label = "Cds-CdH_Cds-CtCs", + index = 470, + label = "Cds-CbH_Cds-CbCb", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} 4 H u0 {1,S} -5 Cs u0 {2,S} -6 Ct u0 {2,S} -7 C u0 {3,D} +5 Cb u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 459, - label = "Cds-CdH_Cds-CbCs", + index = 471, + label = "Cds-CbH_Cds-CbCO", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} 4 H u0 {1,S} -5 Cs u0 {2,S} -6 Cb u0 {2,S} -7 C u0 {3,D} +5 Cb u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 460, - label = "Cds-CdH_Cds-COCs", + index = 472, + label = "Cds-CbH_Cds-COCO", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} 4 H u0 {1,S} -5 Cs u0 {2,S} +5 CO u0 {2,S} 6 CO u0 {2,S} -7 C u0 {3,D} """, kinetics = None, ) entry( - index = 461, - label = "Cds-CdH_Cds-CdCs", + index = 473, + label = "Cds-CbH_Cds-CdCt", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} 4 H u0 {1,S} -5 Cs u0 {2,S} -6 Cd u0 {2,S} {8,D} -7 C u0 {3,D} -8 C u0 {6,D} +5 Cd u0 {2,S} {7,D} +6 Ct u0 {2,S} +7 C u0 {5,D} """, kinetics = None, ) entry( - index = 462, - label = "Cds-CdH_Cds-C=SCs", + index = 474, + label = "Cds-CbH_Cds-CdCb", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} 4 H u0 {1,S} -5 Cs u0 {2,S} -6 CS u0 {2,S} -7 C u0 {3,D} +5 Cd u0 {2,S} {7,D} +6 Cb u0 {2,S} +7 C u0 {5,D} """, kinetics = None, ) entry( - index = 463, - label = "Cds-CdH_Cds-OneDeOs", + index = 475, + label = "Cds-CbH_Cds-CdCO", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 O2s u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 Cd u0 {2,S} {7,D} +6 CO u0 {2,S} +7 C u0 {5,D} """, kinetics = None, ) entry( - index = 464, - label = "Cds-CdH_Cds-CtOs", + index = 476, + label = "Cds-CbH_Cds-CtC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} 4 H u0 {1,S} -5 O2s u0 {2,S} -6 Ct u0 {2,S} -7 C u0 {3,D} +5 Ct u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 465, - label = "Cds-CdH_Cds-CbOs", + index = 477, + label = "Cds-CbH_Cds-CbC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} 4 H u0 {1,S} -5 O2s u0 {2,S} -6 Cb u0 {2,S} -7 C u0 {3,D} +5 Cb u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 466, - label = "Cds-CdH_Cds-COOs", + index = 478, + label = "Cds-CbH_Cds-COC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} 4 H u0 {1,S} -5 O2s u0 {2,S} -6 CO u0 {2,S} -7 C u0 {3,D} +5 CO u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 467, - label = "Cds-CdH_Cds-CdOs", + index = 479, + label = "Cds-CbH_Cds-CdCd", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} 4 H u0 {1,S} -5 O2s u0 {2,S} +5 Cd u0 {2,S} {7,D} 6 Cd u0 {2,S} {8,D} -7 C u0 {3,D} +7 C u0 {5,D} 8 C u0 {6,D} """, kinetics = None, ) entry( - index = 468, - label = "Cds-CdH_Cds-C=SOs", + index = 480, + label = "Cds-CbH_Cds-CdC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} 4 H u0 {1,S} -5 O2s u0 {2,S} +5 Cd u0 {2,S} {7,D} 6 CS u0 {2,S} -7 C u0 {3,D} +7 C u0 {5,D} """, kinetics = None, ) entry( - index = 469, - label = "Cds-CdH_Cds-OneDeSs", + index = 481, + label = "Cds-CbH_Cds-C=SC=S", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 S2s u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 CS u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 470, - label = "Cds-CdH_Cds-CtSs", + index = 482, + label = "Cds-COH_Cds", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 CO u0 {1,S} 4 H u0 {1,S} -5 S2s u0 {2,S} -6 Ct u0 {2,S} -7 C u0 {3,D} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 471, - label = "Cds-CdH_Cds-CbSs", + index = 483, + label = "Cds-CdH_Cds", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 H u0 {1,S} -5 S2s u0 {2,S} -6 Cb u0 {2,S} +5 R u0 {2,S} +6 R u0 {2,S} 7 C u0 {3,D} """, kinetics = None, ) entry( - index = 472, - label = "Cds-CdH_Cds-COSs", + index = 484, + label = "Cds-CdH_Cds-HH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 H u0 {1,S} -5 S2s u0 {2,S} -6 CO u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} 7 C u0 {3,D} """, kinetics = None, ) entry( - index = 473, - label = "Cds-CdH_Cds-CdSs", + index = 485, + label = "Cds-CdH_Cds-CsH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 H u0 {1,S} -5 S2s u0 {2,S} -6 Cd u0 {2,S} {8,D} +5 Cs u0 {2,S} +6 H u0 {2,S} 7 C u0 {3,D} -8 C u0 {6,D} """, kinetics = None, ) entry( - index = 474, - label = "Cds-CdH_Cds-C=SSs", + index = 486, + label = "Cds-CdH_Cds-(CsH-Cs-Cds)_cyc6", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 H u0 {1,S} -5 S2s u0 {2,S} -6 CS u0 {2,S} -7 C u0 {3,D} -""", - kinetics = None, -) - -entry( - index = 475, - label = "Cds-CdH_Cds-TwoDe", - group = -""" -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -7 C u0 {3,D} +5 Cs u0 {2,S} {8,S} +6 H u0 {2,S} +7 Cd u0 {3,D} {8,S} +8 Cs u0 {5,S} {7,S} """, kinetics = None, ) entry( - index = 476, - label = "Cds-CdH_Cds-CtCt", + index = 487, + label = "Cds-CdH_Cds-(CsH-Cds)_cyc5", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 H u0 {1,S} -5 Ct u0 {2,S} -6 Ct u0 {2,S} -7 C u0 {3,D} +5 Cs u0 {2,S} {7,S} +6 H u0 {2,S} +7 C u0 {3,D} {5,S} """, kinetics = None, ) entry( - index = 477, - label = "Cds-CdH_Cds-CtCb", + index = 488, + label = "Cds-CdH_Cds-CsCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 H u0 {1,S} -5 Ct u0 {2,S} -6 Cb u0 {2,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} 7 C u0 {3,D} """, kinetics = None, ) entry( - index = 478, - label = "Cds-CdH_Cds-CtCO", + index = 489, + label = "Cds-CdH_Cds-OsH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 Ct u0 {2,S} -6 CO u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 479, - label = "Cds-CdH_Cds-CbCb", + index = 490, + label = "Cds-CdH_Cds-OsCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 Cb u0 {2,S} -6 Cb u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 480, - label = "Cds-CdH_Cds-CbCO", + index = 491, + label = "Cds-CdH_Cds-OsOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 Cb u0 {2,S} -6 CO u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 O2s u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 481, - label = "Cds-CdH_Cds-COCO", + index = 492, + label = "Cds-CdH_Cds-SsH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 CO u0 {2,S} -6 CO u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 482, - label = "Cds-CdH_Cds-CdCt", + index = 493, + label = "Cds-CdH_Cds-SsCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 Cd u0 {2,S} {8,D} -6 Ct u0 {2,S} -7 C u0 {3,D} -8 C u0 {5,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 483, - label = "Cds-CdH_Cds-CdCb", + index = 494, + label = "Cds-CdH_Cds-SsOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 Cd u0 {2,S} {8,D} -6 Cb u0 {2,S} -7 C u0 {3,D} -8 C u0 {5,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 O2s u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 484, - label = "Cds-CdH_Cds-CdCO", + index = 495, + label = "Cds-CdH_Cds-SsSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 Cd u0 {2,S} {8,D} -6 CO u0 {2,S} -7 C u0 {3,D} -8 C u0 {5,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 S2s u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 485, - label = "Cds-CdH_Cds-CtC=S", + index = 496, + label = "Cds-CdH_Cds-OneDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 Ct u0 {2,S} -6 CS u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 R u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 486, - label = "Cds-CdH_Cds-CbC=S", + index = 497, + label = "Cds-CdH_Cds-OneDeH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 Cb u0 {2,S} -6 CS u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 487, - label = "Cds-CdH_Cds-COC=S", + index = 498, + label = "Cds-CdH_Cds-CtH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 H u0 {1,S} -5 CO u0 {2,S} -6 CS u0 {2,S} +5 H u0 {2,S} +6 Ct u0 {2,S} 7 C u0 {3,D} """, kinetics = None, ) entry( - index = 488, - label = "Cds-CdH_Cds-CdCd", + index = 499, + label = "Cds-CdH_Cds-CbH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 H u0 {1,S} -5 Cd u0 {2,S} {8,D} -6 Cd u0 {2,S} {9,D} +5 H u0 {2,S} +6 Cb u0 {2,S} 7 C u0 {3,D} -8 C u0 {5,D} -9 C u0 {6,D} """, kinetics = None, ) entry( - index = 1081, - label = "Cds-CdH_Cds-CdCd_cyc6", + index = 500, + label = "Cds(CdCb)-CdH_Cds-CbH_cycle", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 H u0 {1,S} -5 Cd u0 {2,S} {8,D} -6 Cd u0 {2,S} {9,D} {11,S} -7 C u0 {3,D} -8 Cd u0 {5,D} {10,S} -9 C u0 {6,D} -10 Cd u0 {8,S} {11,D} -11 Cd u0 {10,D} {6,S} +5 H u0 {2,S} +6 Cb u0 {2,S} {8,B} +7 Cd u0 {3,D} {8,S} +8 Cb u0 {6,B} {7,S} """, kinetics = None, ) entry( - index = 1082, - label = "Cds-CdH_Cds-CdCd_cyc6_cyc5", + index = 501, + label = "Cds-CdH_Cds-Cb(Cb)H_cycle", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} {9,S} +3 Cd u0 {1,S} {7,D} {8,S} 4 H u0 {1,S} -5 Cd u0 {2,S} {8,D} -6 Cd u0 {2,S} {9,D} {11,S} +5 H u0 {2,S} +6 Cb u0 {2,S} {8,B} 7 C u0 {3,D} -8 Cd u0 {5,D} {10,S} -9 C u0 {6,D} {3,S} -10 Cd u0 {8,S} {11,D} -11 Cd u0 {10,D} {6,S} +8 Cb u0 {3,S} {6,B} """, kinetics = None, ) entry( - index = 489, - label = "Cds-CdH_Cds-CdC=S", + index = 502, + label = "Cds-CdH_Cds-COH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 H u0 {1,S} -5 Cd u0 {2,S} {8,D} -6 CS u0 {2,S} +5 H u0 {2,S} +6 CO u0 {2,S} 7 C u0 {3,D} -8 C u0 {5,D} """, kinetics = None, ) entry( - index = 490, - label = "Cds-CdH_Cds-C=SC=S", + index = 503, + label = "Cds-CdH_Cds-CdH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 H u0 {1,S} -5 CS u0 {2,S} -6 CS u0 {2,S} +5 H u0 {2,S} +6 Cd u0 {2,S} {8,D} 7 C u0 {3,D} +8 C u0 {6,D} """, kinetics = None, ) entry( - index = 491, - label = "Cds-C=SH_Cds", + index = 504, + label = "Cds-CdH_Cds-CdH_cyc5_1", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 CS u0 {1,S} +3 Cd u0 {1,S} {7,D} 4 H u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +5 H u0 {2,S} +6 Cd u0 {2,S} {7,S} {8,D} +7 Cd u0 {3,D} {6,S} +8 C u0 {6,D} """, kinetics = None, ) entry( - index = 492, - label = "Cds-OneDeCs_Cds", + index = 505, + label = "Cds-CdH_Cds-CdH_cyc5_2", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -4 Cs u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *2 Cd u0 {2,D} {3,S} {4,S} +2 *1 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 H u0 {2,S} +6 Cd u0 {2,S} {7,S} {8,D} +7 Cd u0 {3,D} {6,S} +8 C u0 {6,D} """, kinetics = None, ) entry( - index = 493, - label = "Cds-CtCs_Cds", + index = 506, + label = "Cds-CdH_Cds-C=SH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 H u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 494, - label = "Cds-CtCs_Cds-HH", + index = 507, + label = "Cds-CdH_Cds-OneDeCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 495, - label = "Cds-CtCs_Cds-CsH", + index = 508, + label = "Cds-CdH_Cds-CtCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} 5 Cs u0 {2,S} -6 H u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 496, - label = "Cds-CtCs_Cds-CsCs", + index = 509, + label = "Cds-CdH_Cds-CbCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} 5 Cs u0 {2,S} -6 Cs u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 497, - label = "Cds-CtCs_Cds-OsH", + index = 510, + label = "Cds-CdH_Cds-COCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 H u0 {2,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 498, - label = "Cds-CtCs_Cds-OsCs", + index = 511, + label = "Cds-CdH_Cds-CdCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 Cs u0 {2,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 Cd u0 {2,S} {8,D} +7 C u0 {3,D} +8 C u0 {6,D} """, kinetics = None, ) entry( - index = 499, - label = "Cds-CtCs_Cds-OsOs", + index = 512, + label = "Cds-CdH_Cds-C=SCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 O2s u0 {2,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 500, - label = "Cds-CtCs_Cds-SsH", + index = 513, + label = "Cds-CdH_Cds-OneDeOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 501, - label = "Cds-CtCs_Cds-SsCs", + index = 514, + label = "Cds-CdH_Cds-CtOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 Cs u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 502, - label = "Cds-CtCs_Cds-SsOs", + index = 515, + label = "Cds-CdH_Cds-CbOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 O2s u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 503, - label = "Cds-CtCs_Cds-SsSs", + index = 516, + label = "Cds-CdH_Cds-COOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 S2s u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 504, - label = "Cds-CtCs_Cds-OneDe", + index = 517, + label = "Cds-CdH_Cds-CdOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 [H,Cs,O2s,S2s] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 Cd u0 {2,S} {8,D} +7 C u0 {3,D} +8 C u0 {6,D} """, kinetics = None, ) entry( - index = 505, - label = "Cds-CtCs_Cds-OneDeH", + index = 518, + label = "Cds-CdH_Cds-C=SOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 O2s u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 519, + label = "Cds-CdH_Cds-OneDeSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 S2s u0 {2,S} 6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 506, - label = "Cds-CtCs_Cds-CtH", + index = 520, + label = "Cds-CdH_Cds-CtSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 Ct u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 507, - label = "Cds-CtCs_Cds-CbH", + index = 521, + label = "Cds-CdH_Cds-CbSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 Cb u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 508, - label = "Cds-CtCs_Cds-COH", + index = 522, + label = "Cds-CdH_Cds-COSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 509, - label = "Cds-CtCs_Cds-CdH", + index = 523, + label = "Cds-CdH_Cds-CdSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 Cd u0 {2,S} {8,D} +7 C u0 {3,D} +8 C u0 {6,D} """, kinetics = None, ) entry( - index = 510, - label = "Cds-CtCs_Cds-C=SH", + index = 524, + label = "Cds-CdH_Cds-C=SSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 S2s u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 511, - label = "Cds-CtCs_Cds-OneDeCs", + index = 525, + label = "Cds-CdH_Cds-TwoDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} 6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 512, - label = "Cds-CtCs_Cds-CtCs", + index = 526, + label = "Cds-CdH_Cds-CtCt", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {2,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Ct u0 {2,S} 6 Ct u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 513, - label = "Cds-CtCs_Cds-CbCs", + index = 527, + label = "Cds-CdH_Cds-CtCb", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {2,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Ct u0 {2,S} 6 Cb u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 514, - label = "Cds-CtCs_Cds-COCs", + index = 528, + label = "Cds-CdH_Cds-CtCO", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {2,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Ct u0 {2,S} 6 CO u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 515, - label = "Cds-CtCs_Cds-CdCs", + index = 529, + label = "Cds-CdH_Cds-CbCb", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Cb u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 516, - label = "Cds-CtCs_Cds-C=SCs", + index = 530, + label = "Cds-CdH_Cds-CbCO", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 CS u0 {2,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Cb u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 517, - label = "Cds-CtCs_Cds-OneDeOs", + index = 531, + label = "Cds-CdH_Cds-COCO", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 CO u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 518, - label = "Cds-CtCs_Cds-CtOs", + index = 532, + label = "Cds-CdH_Cds-CdCt", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 O2s u0 {2,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Cd u0 {2,S} {8,D} 6 Ct u0 {2,S} +7 C u0 {3,D} +8 C u0 {5,D} """, kinetics = None, ) entry( - index = 519, - label = "Cds-CtCs_Cds-CbOs", + index = 533, + label = "Cds-CdH_Cds-CdCb", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 O2s u0 {2,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Cd u0 {2,S} {8,D} 6 Cb u0 {2,S} +7 C u0 {3,D} +8 C u0 {5,D} """, kinetics = None, ) entry( - index = 520, - label = "Cds-CtCs_Cds-COOs", + index = 534, + label = "Cds-CdH_Cds-CdCO", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 O2s u0 {2,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Cd u0 {2,S} {8,D} 6 CO u0 {2,S} +7 C u0 {3,D} +8 C u0 {5,D} """, kinetics = None, ) entry( - index = 521, - label = "Cds-CtCs_Cds-CdOs", + index = 535, + label = "Cds-CdH_Cds-CtC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Ct u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 522, - label = "Cds-CtCs_Cds-C=SOs", + index = 536, + label = "Cds-CdH_Cds-CbC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 O2s u0 {2,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Cb u0 {2,S} 6 CS u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 523, - label = "Cds-CtCs_Cds-OneDeSs", + index = 537, + label = "Cds-CdH_Cds-COC=S", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 CO u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 524, - label = "Cds-CtCs_Cds-CtSs", + index = 538, + label = "Cds-CdH_Cds-CdCd", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 Ct u0 {2,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Cd u0 {2,S} {8,D} +6 Cd u0 {2,S} {9,D} +7 C u0 {3,D} +8 C u0 {5,D} +9 C u0 {6,D} """, kinetics = None, ) entry( - index = 525, - label = "Cds-CtCs_Cds-CbSs", + index = 539, + label = "Cds-CdH_Cds-CdCd_cyc6", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 Cb u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Cd u0 {2,S} {8,D} +6 Cd u0 {2,S} {9,D} {11,S} +7 C u0 {3,D} +8 Cd u0 {5,D} {10,S} +9 C u0 {6,D} +10 Cd u0 {8,S} {11,D} +11 Cd u0 {6,S} {10,D} """, kinetics = None, ) entry( - index = 526, - label = "Cds-CtCs_Cds-COSs", + index = 540, + label = "Cds-CdH_Cds-CdCd_cyc6_cyc5", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} {9,S} +4 H u0 {1,S} +5 Cd u0 {2,S} {8,D} +6 Cd u0 {2,S} {9,D} {11,S} +7 C u0 {3,D} +8 Cd u0 {5,D} {10,S} +9 C u0 {3,S} {6,D} +10 Cd u0 {8,S} {11,D} +11 Cd u0 {6,S} {10,D} """, kinetics = None, ) entry( - index = 527, - label = "Cds-CtCs_Cds-CdSs", + index = 541, + label = "Cds-CdH_Cds-CdC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 Cd u0 {2,S} {8,D} +6 CS u0 {2,S} +7 C u0 {3,D} +8 C u0 {5,D} """, kinetics = None, ) entry( - index = 528, - label = "Cds-CtCs_Cds-C=SSs", + index = 542, + label = "Cds-CdH_Cds-C=SC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 S2s u0 {2,S} +3 Cd u0 {1,S} {7,D} +4 H u0 {1,S} +5 CS u0 {2,S} 6 CS u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 529, - label = "Cds-CtCs_Cds-TwoDe", + index = 543, + label = "Cds-C=SH_Cds", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 CS u0 {1,S} +4 H u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 530, - label = "Cds-CtCs_Cds-CtCt", + index = 544, + label = "Cds-OneDeCs_Cds", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 Ct u0 {2,S} -6 Ct u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 Cs u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 531, - label = "Cds-CtCs_Cds-CtCb", + index = 545, + label = "Cds-CtCs_Cds", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 Ct u0 {2,S} -6 Cb u0 {2,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 532, - label = "Cds-CtCs_Cds-CtCO", + index = 546, + label = "Cds-CtCs_Cds-HH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 Ct u0 {2,S} -6 CO u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 533, - label = "Cds-CtCs_Cds-CbCb", + index = 547, + label = "Cds-CtCs_Cds-CsH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 Cb u0 {2,S} -6 Cb u0 {2,S} +5 Cs u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 534, - label = "Cds-CtCs_Cds-CbCO", + index = 548, + label = "Cds-CtCs_Cds-CsCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 Cb u0 {2,S} -6 CO u0 {2,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 535, - label = "Cds-CtCs_Cds-COCO", + index = 549, + label = "Cds-CtCs_Cds-OsH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 CO u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 536, - label = "Cds-CtCs_Cds-CdCt", + index = 550, + label = "Cds-CtCs_Cds-OsCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Ct u0 {2,S} -7 C u0 {5,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 537, - label = "Cds-CtCs_Cds-CdCb", + index = 551, + label = "Cds-CtCs_Cds-OsOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Cb u0 {2,S} -7 C u0 {5,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 O2s u0 {2,S} """, kinetics = None, ) entry( - index = 538, - label = "Cds-CtCs_Cds-CdCO", + index = 552, + label = "Cds-CtCs_Cds-SsH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 CO u0 {2,S} -7 C u0 {5,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 539, - label = "Cds-CtCs_Cds-CtC=S", + index = 553, + label = "Cds-CtCs_Cds-SsCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 Ct u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 540, - label = "Cds-CtCs_Cds-CbC=S", + index = 554, + label = "Cds-CtCs_Cds-SsOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 Cb u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 O2s u0 {2,S} """, kinetics = None, ) entry( - index = 541, - label = "Cds-CtCs_Cds-COC=S", + index = 555, + label = "Cds-CtCs_Cds-SsSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 CO u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 S2s u0 {2,S} """, kinetics = None, ) entry( - index = 542, - label = "Cds-CtCs_Cds-CdCd", + index = 556, + label = "Cds-CtCs_Cds-OneDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Cd u0 {2,S} {8,D} -7 C u0 {5,D} -8 C u0 {6,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 [H,Cs,O2s,S2s] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 543, - label = "Cds-CtCs_Cds-CdC=S", + index = 557, + label = "Cds-CtCs_Cds-OneDeH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 CS u0 {2,S} -7 C u0 {5,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 544, - label = "Cds-CtCs_Cds-C=SC=S", + index = 558, + label = "Cds-CtCs_Cds-CtH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 CS u0 {2,S} -6 CS u0 {2,S} +5 H u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 545, - label = "Cds-CbCs_Cds", + index = 559, + label = "Cds-CtCs_Cds-CbH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +5 H u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 546, - label = "Cds-CbCs_Cds-HH", + index = 560, + label = "Cds-CtCs_Cds-COH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 Cs u0 {1,S} 5 H u0 {2,S} -6 H u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 547, - label = "Cds-CbCs_Cds-CsH", + index = 561, + label = "Cds-CtCs_Cds-CdH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 H u0 {2,S} +5 H u0 {2,S} +6 Cd u0 {2,S} {7,D} +7 C u0 {6,D} """, kinetics = None, ) entry( - index = 548, - label = "Cds-CbCs_Cds-CsCs", + index = 562, + label = "Cds-CtCs_Cds-C=SH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} +5 H u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 549, - label = "Cds-CbCs_Cds-OsH", + index = 563, + label = "Cds-CtCs_Cds-OneDeCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 550, - label = "Cds-CbCs_Cds-OsCs", + index = 564, + label = "Cds-CtCs_Cds-CtCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 Cs u0 {2,S} +5 Cs u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 551, - label = "Cds-CbCs_Cds-OsOs", + index = 565, + label = "Cds-CtCs_Cds-CbCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 O2s u0 {2,S} +5 Cs u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 552, - label = "Cds-CbCs_Cds-SsH", + index = 566, + label = "Cds-CtCs_Cds-COCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 H u0 {2,S} +5 Cs u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 553, - label = "Cds-CbCs_Cds-SsCs", + index = 567, + label = "Cds-CtCs_Cds-CdCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 Cs u0 {2,S} +5 Cs u0 {2,S} +6 Cd u0 {2,S} {7,D} +7 C u0 {6,D} """, kinetics = None, ) entry( - index = 554, - label = "Cds-CbCs_Cds-SsOs", + index = 568, + label = "Cds-CtCs_Cds-C=SCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 O2s u0 {2,S} +5 Cs u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 555, - label = "Cds-CbCs_Cds-SsSs", + index = 569, + label = "Cds-CtCs_Cds-OneDeOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 S2s u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 556, - label = "Cds-CbCs_Cds-OneDe", + index = 570, + label = "Cds-CtCs_Cds-CtOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 [H,Cs,O2s,S2s] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -""", +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 Ct u0 {2,S} +""", kinetics = None, ) entry( - index = 557, - label = "Cds-CbCs_Cds-OneDeH", + index = 571, + label = "Cds-CtCs_Cds-CbOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 558, - label = "Cds-CbCs_Cds-CtH", + index = 572, + label = "Cds-CtCs_Cds-COOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 Ct u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 559, - label = "Cds-CbCs_Cds-CbH", + index = 573, + label = "Cds-CtCs_Cds-CdOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 Cb u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 Cd u0 {2,S} {7,D} +7 C u0 {6,D} """, kinetics = None, ) entry( - index = 560, - label = "Cds-CbCs_Cds-COH", + index = 574, + label = "Cds-CtCs_Cds-C=SOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 561, - label = "Cds-CbCs_Cds-CdH", + index = 575, + label = "Cds-CtCs_Cds-OneDeSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 562, - label = "Cds-CbCs_Cds-C=SH", + index = 576, + label = "Cds-CtCs_Cds-CtSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 563, - label = "Cds-CbCs_Cds-OneDeCs", + index = 577, + label = "Cds-CtCs_Cds-CbSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 564, - label = "Cds-CbCs_Cds-CtCs", + index = 578, + label = "Cds-CtCs_Cds-COSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 Ct u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 565, - label = "Cds-CbCs_Cds-CbCs", + index = 579, + label = "Cds-CtCs_Cds-CdSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 Cb u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 Cd u0 {2,S} {7,D} +7 C u0 {6,D} """, kinetics = None, ) entry( - index = 566, - label = "Cds-CbCs_Cds-COCs", + index = 580, + label = "Cds-CtCs_Cds-C=SSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 567, - label = "Cds-CbCs_Cds-CdCs", + index = 581, + label = "Cds-CtCs_Cds-TwoDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 568, - label = "Cds-CbCs_Cds-C=SCs", + index = 582, + label = "Cds-CtCs_Cds-CtCt", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 CS u0 {2,S} +5 Ct u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 569, - label = "Cds-CbCs_Cds-OneDeOs", + index = 583, + label = "Cds-CtCs_Cds-CtCb", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 Ct u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 570, - label = "Cds-CbCs_Cds-CtOs", + index = 584, + label = "Cds-CtCs_Cds-CtCO", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 Ct u0 {2,S} +5 Ct u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 571, - label = "Cds-CbCs_Cds-CbOs", + index = 585, + label = "Cds-CtCs_Cds-CbCb", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 O2s u0 {2,S} +5 Cb u0 {2,S} 6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 572, - label = "Cds-CbCs_Cds-COOs", + index = 586, + label = "Cds-CtCs_Cds-CbCO", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 O2s u0 {2,S} +5 Cb u0 {2,S} 6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 573, - label = "Cds-CbCs_Cds-CdOs", + index = 587, + label = "Cds-CtCs_Cds-COCO", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +5 CO u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 574, - label = "Cds-CbCs_Cds-C=SOs", + index = 588, + label = "Cds-CtCs_Cds-CdCt", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 CS u0 {2,S} +5 Cd u0 {2,S} {7,D} +6 Ct u0 {2,S} +7 C u0 {5,D} """, kinetics = None, ) entry( - index = 575, - label = "Cds-CbCs_Cds-OneDeSs", + index = 589, + label = "Cds-CtCs_Cds-CdCb", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 Cd u0 {2,S} {7,D} +6 Cb u0 {2,S} +7 C u0 {5,D} """, kinetics = None, ) entry( - index = 576, - label = "Cds-CbCs_Cds-CtSs", + index = 590, + label = "Cds-CtCs_Cds-CdCO", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 Ct u0 {2,S} +5 Cd u0 {2,S} {7,D} +6 CO u0 {2,S} +7 C u0 {5,D} """, kinetics = None, ) entry( - index = 577, - label = "Cds-CbCs_Cds-CbSs", + index = 591, + label = "Cds-CtCs_Cds-CtC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 Cb u0 {2,S} +5 Ct u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 578, - label = "Cds-CbCs_Cds-COSs", + index = 592, + label = "Cds-CtCs_Cds-CbC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 CO u0 {2,S} +5 Cb u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 579, - label = "Cds-CbCs_Cds-CdSs", + index = 593, + label = "Cds-CtCs_Cds-COC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +5 CO u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 580, - label = "Cds-CbCs_Cds-C=SSs", + index = 594, + label = "Cds-CtCs_Cds-CdCd", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 CS u0 {2,S} +5 Cd u0 {2,S} {7,D} +6 Cd u0 {2,S} {8,D} +7 C u0 {5,D} +8 C u0 {6,D} """, kinetics = None, ) entry( - index = 581, - label = "Cds-CbCs_Cds-TwoDe", + index = 595, + label = "Cds-CtCs_Cds-CdC=S", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 Cd u0 {2,S} {7,D} +6 CS u0 {2,S} +7 C u0 {5,D} """, kinetics = None, ) entry( - index = 582, - label = "Cds-CbCs_Cds-CtCt", + index = 596, + label = "Cds-CtCs_Cds-C=SC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} +3 Ct u0 {1,S} 4 Cs u0 {1,S} -5 Ct u0 {2,S} -6 Ct u0 {2,S} +5 CS u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 583, - label = "Cds-CbCs_Cds-CtCb", + index = 597, + label = "Cds-CbCs_Cds", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 Ct u0 {2,S} -6 Cb u0 {2,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 584, - label = "Cds-CbCs_Cds-CtCO", + index = 598, + label = "Cds-CbCs_Cds-HH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 Ct u0 {2,S} -6 CO u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 585, - label = "Cds-CbCs_Cds-CbCb", + index = 599, + label = "Cds-CbCs_Cds-CsH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 Cb u0 {2,S} -6 Cb u0 {2,S} +5 Cs u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 586, - label = "Cds-CbCs_Cds-CbCO", + index = 600, + label = "Cds-CbCs_Cds-CsCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 Cb u0 {2,S} -6 CO u0 {2,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 587, - label = "Cds-CbCs_Cds-COCO", + index = 601, + label = "Cds-CbCs_Cds-OsH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 CO u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 588, - label = "Cds-CbCs_Cds-CdCt", + index = 602, + label = "Cds-CbCs_Cds-OsCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Ct u0 {2,S} -7 C u0 {5,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 589, - label = "Cds-CbCs_Cds-CdCb", + index = 603, + label = "Cds-CbCs_Cds-OsOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Cb u0 {2,S} -7 C u0 {5,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 O2s u0 {2,S} """, kinetics = None, ) entry( - index = 590, - label = "Cds-CbCs_Cds-CdCO", + index = 604, + label = "Cds-CbCs_Cds-SsH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 CO u0 {2,S} -7 C u0 {5,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 591, - label = "Cds-CbCs_Cds-CtC=S", + index = 605, + label = "Cds-CbCs_Cds-SsCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 Ct u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 592, - label = "Cds-CbCs_Cds-CbC=S", + index = 606, + label = "Cds-CbCs_Cds-SsOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 Cb u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 O2s u0 {2,S} """, kinetics = None, ) entry( - index = 593, - label = "Cds-CbCs_Cds-COC=S", + index = 607, + label = "Cds-CbCs_Cds-SsSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 CO u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 S2s u0 {2,S} """, kinetics = None, ) entry( - index = 594, - label = "Cds-CbCs_Cds-CdCd", + index = 608, + label = "Cds-CbCs_Cds-OneDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Cd u0 {2,S} {8,D} -7 C u0 {5,D} -8 C u0 {6,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 [H,Cs,O2s,S2s] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 595, - label = "Cds-CbCs_Cds-CdC=S", + index = 609, + label = "Cds-CbCs_Cds-OneDeH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 CS u0 {2,S} -7 C u0 {5,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 596, - label = "Cds-CbCs_Cds-C=SC=S", + index = 610, + label = "Cds-CbCs_Cds-CtH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 CS u0 {2,S} -6 CS u0 {2,S} +5 H u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 597, - label = "Cds-COCs_Cds", + index = 611, + label = "Cds-CbCs_Cds-CbH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 CO u0 {1,S} +3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +5 H u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 598, - label = "Cds-CdCs_Cds", + index = 612, + label = "Cds-CbCs_Cds-COH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} -7 C u0 {3,D} +5 H u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 599, - label = "Cds-CdCs_Cds-HH", + index = 613, + label = "Cds-CbCs_Cds-CdH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} 4 Cs u0 {1,S} 5 H u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} +6 Cd u0 {2,S} {7,D} +7 C u0 {6,D} """, kinetics = None, ) entry( - index = 600, - label = "Cds-CdCs_Cds-CsH", + index = 614, + label = "Cds-CbCs_Cds-C=SH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} +5 H u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 601, - label = "Cds-CdCs_Cds-CsCs", + index = 615, + label = "Cds-CbCs_Cds-OneDeCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 602, - label = "Cds-CdCs_Cds-OsH", + index = 616, + label = "Cds-CbCs_Cds-CtCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} +5 Cs u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 603, - label = "Cds-CdCs_Cds-OsCs", + index = 617, + label = "Cds-CbCs_Cds-CbCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 Cs u0 {2,S} -7 C u0 {3,D} +5 Cs u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 604, - label = "Cds-CdCs_Cds-OsOs", + index = 618, + label = "Cds-CbCs_Cds-COCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 O2s u0 {2,S} -7 C u0 {3,D} +5 Cs u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 605, - label = "Cds-CdCs_Cds-SsH", + index = 619, + label = "Cds-CbCs_Cds-CdCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} +5 Cs u0 {2,S} +6 Cd u0 {2,S} {7,D} +7 C u0 {6,D} """, kinetics = None, ) entry( - index = 606, - label = "Cds-CdCs_Cds-SsCs", + index = 620, + label = "Cds-CbCs_Cds-C=SCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 Cs u0 {2,S} -7 C u0 {3,D} +5 Cs u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 607, - label = "Cds-CdCs_Cds-SsOs", + index = 621, + label = "Cds-CbCs_Cds-OneDeOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 O2s u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 608, - label = "Cds-CdCs_Cds-SsSs", + index = 622, + label = "Cds-CbCs_Cds-CtOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 S2s u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 609, - label = "Cds-CdCs_Cds-OneDe", + index = 623, + label = "Cds-CbCs_Cds-CbOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 R u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 610, - label = "Cds-CdCs_Cds-OneDeH", + index = 624, + label = "Cds-CbCs_Cds-COOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 611, - label = "Cds-CdCs_Cds-CtH", + index = 625, + label = "Cds-CbCs_Cds-CdOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 Ct u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 Cd u0 {2,S} {7,D} +7 C u0 {6,D} """, kinetics = None, ) entry( - index = 612, - label = "Cds-CdCs_Cds-CbH", + index = 626, + label = "Cds-CbCs_Cds-C=SOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 Cb u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 613, - label = "Cds-CdCs_Cds-COH", + index = 627, + label = "Cds-CbCs_Cds-OneDeSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 CO u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 614, - label = "Cds-CdCs_Cds-CdH", + index = 628, + label = "Cds-CbCs_Cds-CtSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 Cd u0 {2,S} {8,D} -7 C u0 {3,D} -8 C u0 {6,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 615, - label = "Cds-CdCs_Cds-C=SH", + index = 629, + label = "Cds-CbCs_Cds-CbSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 CS u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 616, - label = "Cds-CdCs_Cds-OneDeCs", + index = 630, + label = "Cds-CbCs_Cds-COSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 617, - label = "Cds-CdCs_Cds-CtCs", + index = 631, + label = "Cds-CbCs_Cds-CdSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 Ct u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 Cd u0 {2,S} {7,D} +7 C u0 {6,D} """, kinetics = None, ) entry( - index = 618, - label = "Cds-CdCs_Cds-CbCs", + index = 632, + label = "Cds-CbCs_Cds-C=SSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 Cb u0 {2,S} -7 C u0 {3,D} -""", +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 CS u0 {2,S} +""", kinetics = None, ) entry( - index = 619, - label = "Cds-CdCs_Cds-COCs", + index = 633, + label = "Cds-CbCs_Cds-TwoDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 CO u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 620, - label = "Cds-CdCs_Cds-CdCs", + index = 634, + label = "Cds-CbCs_Cds-CtCt", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 Cd u0 {2,S} {8,D} -7 C u0 {3,D} -8 C u0 {6,D} +5 Ct u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 621, - label = "Cds-CdCs_Cds-C=SCs", + index = 635, + label = "Cds-CbCs_Cds-CtCb", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 Cs u0 {2,S} -6 CS u0 {2,S} -7 C u0 {3,D} +5 Ct u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 622, - label = "Cds-CdCs_Cds-OneDeOs", + index = 636, + label = "Cds-CbCs_Cds-CtCO", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 Ct u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 623, - label = "Cds-CdCs_Cds-CtOs", + index = 637, + label = "Cds-CbCs_Cds-CbCb", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 Ct u0 {2,S} -7 C u0 {3,D} +5 Cb u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 624, - label = "Cds-CdCs_Cds-CbOs", + index = 638, + label = "Cds-CbCs_Cds-CbCO", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 Cb u0 {2,S} -7 C u0 {3,D} +5 Cb u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 625, - label = "Cds-CdCs_Cds-COOs", + index = 639, + label = "Cds-CbCs_Cds-COCO", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 O2s u0 {2,S} +5 CO u0 {2,S} 6 CO u0 {2,S} -7 C u0 {3,D} """, kinetics = None, ) entry( - index = 626, - label = "Cds-CdCs_Cds-CdOs", + index = 640, + label = "Cds-CbCs_Cds-CdCt", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 Cd u0 {2,S} {8,D} -7 C u0 {3,D} -8 C u0 {6,D} +5 Cd u0 {2,S} {7,D} +6 Ct u0 {2,S} +7 C u0 {5,D} """, kinetics = None, ) entry( - index = 627, - label = "Cds-CdCs_Cds-C=SOs", + index = 641, + label = "Cds-CbCs_Cds-CdCb", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 O2s u0 {2,S} -6 CS u0 {2,S} -7 C u0 {3,D} +5 Cd u0 {2,S} {7,D} +6 Cb u0 {2,S} +7 C u0 {5,D} """, kinetics = None, ) entry( - index = 628, - label = "Cds-CdCs_Cds-OneDeSs", + index = 642, + label = "Cds-CbCs_Cds-CdCO", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 Cd u0 {2,S} {7,D} +6 CO u0 {2,S} +7 C u0 {5,D} """, kinetics = None, ) entry( - index = 629, - label = "Cds-CdCs_Cds-CtSs", + index = 643, + label = "Cds-CbCs_Cds-CtC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 Ct u0 {2,S} -7 C u0 {3,D} +5 Ct u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 630, - label = "Cds-CdCs_Cds-CbSs", + index = 644, + label = "Cds-CbCs_Cds-CbC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 Cb u0 {2,S} -7 C u0 {3,D} +5 Cb u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 631, - label = "Cds-CdCs_Cds-COSs", + index = 645, + label = "Cds-CbCs_Cds-COC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 S2s u0 {2,S} -6 CO u0 {2,S} -7 C u0 {3,D} +5 CO u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 632, - label = "Cds-CdCs_Cds-CdSs", + index = 646, + label = "Cds-CbCs_Cds-CdCd", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 S2s u0 {2,S} +5 Cd u0 {2,S} {7,D} 6 Cd u0 {2,S} {8,D} -7 C u0 {3,D} +7 C u0 {5,D} 8 C u0 {6,D} """, kinetics = None, ) entry( - index = 633, - label = "Cds-CdCs_Cds-C=SSs", + index = 647, + label = "Cds-CbCs_Cds-CdC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Cb u0 {1,S} 4 Cs u0 {1,S} -5 S2s u0 {2,S} +5 Cd u0 {2,S} {7,D} 6 CS u0 {2,S} -7 C u0 {3,D} +7 C u0 {5,D} """, kinetics = None, ) entry( - index = 634, - label = "Cds-CdCs_Cds-TwoDe", + index = 648, + label = "Cds-CbCs_Cds-C=SC=S", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 CS u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 635, - label = "Cds-CdCs_Cds-CtCt", + index = 649, + label = "Cds-COCs_Cds", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 CO u0 {1,S} 4 Cs u0 {1,S} -5 Ct u0 {2,S} -6 Ct u0 {2,S} -7 C u0 {3,D} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 636, - label = "Cds-CdCs_Cds-CtCb", + index = 650, + label = "Cds-CdCs_Cds", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Cs u0 {1,S} -5 Ct u0 {2,S} -6 Cb u0 {2,S} +5 R u0 {2,S} +6 R u0 {2,S} 7 C u0 {3,D} """, kinetics = None, ) entry( - index = 637, - label = "Cds-CdCs_Cds-CtCO", + index = 651, + label = "Cds-CdCs_Cds-HH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Cs u0 {1,S} -5 Ct u0 {2,S} -6 CO u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} 7 C u0 {3,D} """, kinetics = None, ) entry( - index = 638, - label = "Cds-CdCs_Cds-CbCb", + index = 652, + label = "Cds-CdCs_Cds-CsH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Cs u0 {1,S} -5 Cb u0 {2,S} -6 Cb u0 {2,S} +5 Cs u0 {2,S} +6 H u0 {2,S} 7 C u0 {3,D} """, kinetics = None, ) entry( - index = 639, - label = "Cds-CdCs_Cds-CbCO", + index = 653, + label = "Cds-CdCs_Cds-CsCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Cs u0 {1,S} -5 Cb u0 {2,S} -6 CO u0 {2,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} 7 C u0 {3,D} """, kinetics = None, ) entry( - index = 640, - label = "Cds-CdCs_Cds-COCO", + index = 654, + label = "Cds-CdCs_Cds-OsH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 CO u0 {2,S} -6 CO u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 641, - label = "Cds-CdCs_Cds-CdCt", + index = 655, + label = "Cds-CdCs_Cds-OsCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 Cd u0 {2,S} {8,D} -6 Ct u0 {2,S} -7 C u0 {3,D} -8 C u0 {5,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 642, - label = "Cds-CdCs_Cds-CdCb", + index = 656, + label = "Cds-CdCs_Cds-OsOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 Cd u0 {2,S} {8,D} -6 Cb u0 {2,S} -7 C u0 {3,D} -8 C u0 {5,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 O2s u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 643, - label = "Cds-CdCs_Cds-CdCO", + index = 657, + label = "Cds-CdCs_Cds-SsH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 Cd u0 {2,S} {8,D} -6 CO u0 {2,S} -7 C u0 {3,D} -8 C u0 {5,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 644, - label = "Cds-CdCs_Cds-CtC=S", + index = 658, + label = "Cds-CdCs_Cds-SsCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 Ct u0 {2,S} -6 CS u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 645, - label = "Cds-CdCs_Cds-CbC=S", + index = 659, + label = "Cds-CdCs_Cds-SsOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 O2s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 660, + label = "Cds-CdCs_Cds-SsSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 S2s u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 661, + label = "Cds-CdCs_Cds-OneDe", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 R u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 662, + label = "Cds-CdCs_Cds-OneDeH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 663, + label = "Cds-CdCs_Cds-CtH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Cs u0 {1,S} -5 Cb u0 {2,S} -6 CS u0 {2,S} +5 H u0 {2,S} +6 Ct u0 {2,S} 7 C u0 {3,D} """, kinetics = None, ) entry( - index = 646, - label = "Cds-CdCs_Cds-COC=S", + index = 664, + label = "Cds-CdCs_Cds-CbH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Cs u0 {1,S} -5 CO u0 {2,S} -6 CS u0 {2,S} +5 H u0 {2,S} +6 Cb u0 {2,S} 7 C u0 {3,D} """, kinetics = None, ) entry( - index = 647, - label = "Cds-CdCs_Cds-CdCd", + index = 665, + label = "Cds-CdCs_Cds-COH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Cs u0 {1,S} -5 Cd u0 {2,S} {8,D} -6 Cd u0 {2,S} {9,D} +5 H u0 {2,S} +6 CO u0 {2,S} 7 C u0 {3,D} -8 C u0 {5,D} -9 C u0 {6,D} """, kinetics = None, ) entry( - index = 648, - label = "Cds-CdCs_Cds-CdC=S", + index = 666, + label = "Cds-CdCs_Cds-(Cd-Cd-Cd)H", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Cs u0 {1,S} -5 Cd u0 {2,S} {8,D} -6 CS u0 {2,S} +5 H u0 {2,S} +6 Cd u0 {2,S} {8,D} 7 C u0 {3,D} -8 C u0 {5,D} +8 Cd u0 {6,D} {9,S} +9 Cd u0 {8,S} """, kinetics = None, ) entry( - index = 649, - label = "Cds-CdCs_Cds-C=SC=S", + index = 667, + label = "Cds-CdCs_Cds-CdH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Cs u0 {1,S} -5 CS u0 {2,S} -6 CS u0 {2,S} +5 H u0 {2,S} +6 Cd u0 {2,S} {8,D} 7 C u0 {3,D} +8 C u0 {6,D} """, kinetics = None, ) entry( - index = 650, - label = "Cds-C=SCs_Cds", + index = 668, + label = "Cds-CdCs_Cds-C=SH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 CS u0 {1,S} +3 Cd u0 {1,S} {7,D} 4 Cs u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +5 H u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 651, - label = "Cds-OneDeSs_Cds", + index = 669, + label = "Cds-CdCs_Cds-OneDeCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -4 S2s u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 652, - label = "Cds-CtSs_Cds", + index = 670, + label = "Cds-CdCs_Cds-CtCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 S2s u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 653, - label = "Cds-CbSs_Cds", + index = 671, + label = "Cds-CdCs_Cds-CbCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 S2s u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 654, - label = "Cds-COSs_Cds", + index = 672, + label = "Cds-CdCs_Cds-COCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 CO u0 {1,S} -4 S2s u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 655, - label = "Cds-CdSs_Cds", + index = 673, + label = "Cds-CdCs_Cds-CdCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} -4 S2s u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 Cd u0 {2,S} {8,D} 7 C u0 {3,D} +8 C u0 {6,D} """, kinetics = None, ) entry( - index = 656, - label = "Cds-C=SSs_Cds", + index = 674, + label = "Cds-CdCs_Cds-C=SCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 CS u0 {1,S} -4 S2s u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Cs u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 657, - label = "Cds-OneDeOs_Cds", + index = 675, + label = "Cds-CdCs_Cds-OneDeOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -4 O2s u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 658, - label = "Cds-CtOs_Cds", + index = 676, + label = "Cds-CdCs_Cds-CtOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 O2s u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 659, - label = "Cds-CbOs_Cds", + index = 677, + label = "Cds-CdCs_Cds-CbOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 O2s u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 660, - label = "Cds-COOs_Cds", + index = 678, + label = "Cds-CdCs_Cds-COOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 CO u0 {1,S} -4 O2s u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 661, - label = "Cds-CdOs_Cds", + index = 679, + label = "Cds-CdCs_Cds-CdOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 O2s u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 Cd u0 {2,S} {8,D} +7 C u0 {3,D} +8 C u0 {6,D} """, kinetics = None, ) entry( - index = 662, - label = "Cds-C=SOs_Cds", + index = 680, + label = "Cds-CdCs_Cds-C=SOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 CS u0 {1,S} -4 O2s u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 O2s u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 663, - label = "Cds-TwoDe_Cds", + index = 681, + label = "Cds-CdCs_Cds-OneDeSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 664, - label = "Cds-CtCt_Cds", + index = 682, + label = "Cds-CdCs_Cds-CtSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 665, - label = "Cds-CtCt_Cds-HH", + index = 683, + label = "Cds-CdCs_Cds-CbSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 666, - label = "Cds-CtCt_Cds-CsH", + index = 684, + label = "Cds-CdCs_Cds-COSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 Cs u0 {2,S} -6 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 667, - label = "Cds-CtCt_Cds-CsCs", + index = 685, + label = "Cds-CdCs_Cds-CdSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 Cd u0 {2,S} {8,D} +7 C u0 {3,D} +8 C u0 {6,D} """, kinetics = None, ) entry( - index = 668, - label = "Cds-CtCt_Cds-OsH", + index = 686, + label = "Cds-CdCs_Cds-C=SSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 O2s u0 {2,S} -6 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 S2s u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 669, - label = "Cds-CtCt_Cds-OsCs", + index = 687, + label = "Cds-CdCs_Cds-TwoDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 O2s u0 {2,S} -6 Cs u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 670, - label = "Cds-CtCt_Cds-OsOs", + index = 688, + label = "Cds-CdCs_Cds-CtCt", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 O2s u0 {2,S} -6 O2s u0 {2,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Ct u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 671, - label = "Cds-CtCt_Cds-SsH", + index = 689, + label = "Cds-CdCs_Cds-CtCb", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 S2s u0 {2,S} -6 H u0 {2,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Ct u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 672, - label = "Cds-CtCt_Cds-SsCs", + index = 690, + label = "Cds-CdCs_Cds-CtCO", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 S2s u0 {2,S} -6 Cs u0 {2,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Ct u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 673, - label = "Cds-CtCt_Cds-SsOs", + index = 691, + label = "Cds-CdCs_Cds-CbCb", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 S2s u0 {2,S} -6 O2s u0 {2,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Cb u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 674, - label = "Cds-CtCt_Cds-SsSs", + index = 692, + label = "Cds-CdCs_Cds-CbCO", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 S2s u0 {2,S} -6 S2s u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 675, - label = "Cds-CtCt_Cds-OneDe", - group = -""" -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 [H,Cs,O2s,S2s] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Cb u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 676, - label = "Cds-CtCt_Cds-OneDeH", + index = 693, + label = "Cds-CdCs_Cds-COCO", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 H u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 CO u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 677, - label = "Cds-CtCt_Cds-CtH", + index = 694, + label = "Cds-CdCs_Cds-CdCt", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 H u0 {2,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Cd u0 {2,S} {8,D} 6 Ct u0 {2,S} +7 C u0 {3,D} +8 C u0 {5,D} """, kinetics = None, ) entry( - index = 678, - label = "Cds-CtCt_Cds-CbH", + index = 695, + label = "Cds-CdCs_Cds-CdCb", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 H u0 {2,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Cd u0 {2,S} {8,D} 6 Cb u0 {2,S} +7 C u0 {3,D} +8 C u0 {5,D} """, kinetics = None, ) entry( - index = 679, - label = "Cds-CtCt_Cds-COH", + index = 696, + label = "Cds-CdCs_Cds-CdCO", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 H u0 {2,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Cd u0 {2,S} {8,D} 6 CO u0 {2,S} +7 C u0 {3,D} +8 C u0 {5,D} """, kinetics = None, ) entry( - index = 680, - label = "Cds-CtCt_Cds-CdH", + index = 697, + label = "Cds-CdCs_Cds-CtC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 H u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Ct u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 681, - label = "Cds-CtCt_Cds-C=SH", + index = 698, + label = "Cds-CdCs_Cds-CbC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 H u0 {2,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Cb u0 {2,S} 6 CS u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 682, - label = "Cds-CtCt_Cds-OneDeCs", - group = -""" -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 Cs u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 683, - label = "Cds-CtCt_Cds-CtCs", + index = 699, + label = "Cds-CdCs_Cds-COC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 Cs u0 {2,S} -6 Ct u0 {2,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 CO u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 684, - label = "Cds-CtCt_Cds-CbCs", + index = 700, + label = "Cds-CdCs_Cds-CdCd", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 Cs u0 {2,S} -6 Cb u0 {2,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Cd u0 {2,S} {8,D} +6 Cd u0 {2,S} {9,D} +7 C u0 {3,D} +8 C u0 {5,D} +9 C u0 {6,D} """, kinetics = None, ) entry( - index = 685, - label = "Cds-CtCt_Cds-COCs", + index = 701, + label = "Cds-CdCs_Cds-CdC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 Cs u0 {2,S} -6 CO u0 {2,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 Cd u0 {2,S} {8,D} +6 CS u0 {2,S} +7 C u0 {3,D} +8 C u0 {5,D} """, kinetics = None, ) entry( - index = 686, - label = "Cds-CtCt_Cds-CdCs", + index = 702, + label = "Cds-CdCs_Cds-C=SC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 Cs u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} +5 CS u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 687, - label = "Cds-CtCt_Cds-C=SCs", + index = 703, + label = "Cds-C=SCs_Cds", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 Cs u0 {2,S} -6 CS u0 {2,S} +3 CS u0 {1,S} +4 Cs u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 688, - label = "Cds-CtCt_Cds-OneDeOs", + index = 704, + label = "Cds-OneDeSs_Cds", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 O2s u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 S2s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 689, - label = "Cds-CtCt_Cds-CtOs", + index = 705, + label = "Cds-CtSs_Cds", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 O2s u0 {2,S} -6 Ct u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 S2s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 690, - label = "Cds-CtCt_Cds-CbOs", + index = 706, + label = "Cds-CbSs_Cds", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 O2s u0 {2,S} -6 Cb u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 S2s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 691, - label = "Cds-CtCt_Cds-COOs", + index = 707, + label = "Cds-COSs_Cds", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 O2s u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 CO u0 {1,S} +4 S2s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 692, - label = "Cds-CtCt_Cds-CdOs", + index = 708, + label = "Cds-CdSs_Cds", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 O2s u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 S2s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 693, - label = "Cds-CtCt_Cds-C=SOs", + index = 709, + label = "Cds-C=SSs_Cds", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 O2s u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 CS u0 {1,S} +4 S2s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 694, - label = "Cds-CtCt_Cds-OneDeSs", + index = 710, + label = "Cds-OneDeOs_Cds", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 S2s u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 O2s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 695, - label = "Cds-CtCt_Cds-CtSs", + index = 711, + label = "Cds-CtOs_Cds", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 S2s u0 {2,S} -6 Ct u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 O2s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 696, - label = "Cds-CtCt_Cds-CbSs", + index = 712, + label = "Cds-CbOs_Cds", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 S2s u0 {2,S} -6 Cb u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 O2s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 697, - label = "Cds-CtCt_Cds-COSs", + index = 713, + label = "Cds-COOs_Cds", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 S2s u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 CO u0 {1,S} +4 O2s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 698, - label = "Cds-CtCt_Cds-CdSs", + index = 714, + label = "Cds-CdOs_Cds", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 S2s u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 C u0 {6,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 O2s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 699, - label = "Cds-CtCt_Cds-C=SSs", + index = 715, + label = "Cds-C=SOs_Cds", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 S2s u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 CS u0 {1,S} +4 O2s u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 700, - label = "Cds-CtCt_Cds-TwoDe", + index = 716, + label = "Cds-TwoDe_Cds", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 701, - label = "Cds-CtCt_Cds-CtCt", + index = 717, + label = "Cds-CtCt_Cds", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 Ct u0 {2,S} -6 Ct u0 {2,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 702, - label = "Cds-CtCt_Cds-CtCb", + index = 718, + label = "Cds-CtCt_Cds-HH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 Ct u0 {2,S} -6 Cb u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 703, - label = "Cds-CtCt_Cds-CtCO", + index = 719, + label = "Cds-CtCt_Cds-CsH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 Ct u0 {2,S} -6 CO u0 {2,S} +5 Cs u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 704, - label = "Cds-CtCt_Cds-CbCb", + index = 720, + label = "Cds-CtCt_Cds-CsCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 Cb u0 {2,S} -6 Cb u0 {2,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 705, - label = "Cds-CtCt_Cds-CbCO", + index = 721, + label = "Cds-CtCt_Cds-OsH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 Cb u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 O2s u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 706, - label = "Cds-CtCt_Cds-COCO", + index = 722, + label = "Cds-CtCt_Cds-OsCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 CO u0 {2,S} -6 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 O2s u0 {2,S} +6 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 707, - label = "Cds-CtCt_Cds-CdCt", + index = 723, + label = "Cds-CtCt_Cds-OsOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Ct u0 {2,S} -7 C u0 {5,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 O2s u0 {2,S} +6 O2s u0 {2,S} """, kinetics = None, ) entry( - index = 708, - label = "Cds-CtCt_Cds-CdCb", + index = 724, + label = "Cds-CtCt_Cds-SsH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Cb u0 {2,S} -7 C u0 {5,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 S2s u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 709, - label = "Cds-CtCt_Cds-CdCO", + index = 725, + label = "Cds-CtCt_Cds-SsCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 CO u0 {2,S} -7 C u0 {5,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 S2s u0 {2,S} +6 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 710, - label = "Cds-CtCt_Cds-CtC=S", + index = 726, + label = "Cds-CtCt_Cds-SsOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 Ct u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 S2s u0 {2,S} +6 O2s u0 {2,S} """, kinetics = None, ) entry( - index = 711, - label = "Cds-CtCt_Cds-CbC=S", + index = 727, + label = "Cds-CtCt_Cds-SsSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 Cb u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 S2s u0 {2,S} +6 S2s u0 {2,S} """, kinetics = None, ) entry( - index = 712, - label = "Cds-CtCt_Cds-COC=S", + index = 728, + label = "Cds-CtCt_Cds-OneDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 CO u0 {2,S} -6 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 [H,Cs,O2s,S2s] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 713, - label = "Cds-CtCt_Cds-CdCd", + index = 729, + label = "Cds-CtCt_Cds-OneDeH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 Ct u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Cd u0 {2,S} {8,D} -7 C u0 {5,D} -8 C u0 {6,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 714, - label = "Cds-CtCt_Cds-CdC=S", + index = 730, + label = "Cds-CtCt_Cds-CtH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 CS u0 {2,S} -7 C u0 {5,D} +5 H u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 715, - label = "Cds-CtCt_Cds-C=SC=S", + index = 731, + label = "Cds-CtCt_Cds-CbH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 CS u0 {2,S} -6 CS u0 {2,S} +5 H u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 716, - label = "Cds-CtCb_Cds", + index = 732, + label = "Cds-CtCt_Cds-COH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} -4 Cb u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +4 Ct u0 {1,S} +5 H u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 717, - label = "Cds-CtCO_Cds", + index = 733, + label = "Cds-CtCt_Cds-CdH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} -4 CO u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +4 Ct u0 {1,S} +5 H u0 {2,S} +6 Cd u0 {2,S} {7,D} +7 C u0 {6,D} """, kinetics = None, ) entry( - index = 718, - label = "Cds-CbCb_Cds", + index = 734, + label = "Cds-CtCt_Cds-C=SH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 Cb u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 H u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 719, - label = "Cds-CbCO_Cds", + index = 735, + label = "Cds-CtCt_Cds-OneDeCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 CO u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 Cs u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 720, - label = "Cds-COCO_Cds", + index = 736, + label = "Cds-CtCt_Cds-CtCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 CO u0 {1,S} -4 CO u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 Cs u0 {2,S} +6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 721, - label = "Cds-CdCt_Cds", + index = 737, + label = "Cds-CtCt_Cds-CbCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} -7 C u0 {3,D} +5 Cs u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 722, - label = "Cds-CdCt_Cds-HH", + index = 738, + label = "Cds-CtCt_Cds-COCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} +5 Cs u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 723, - label = "Cds-CdCt_Cds-CsH", + index = 739, + label = "Cds-CtCt_Cds-CdCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Ct u0 {1,S} 4 Ct u0 {1,S} 5 Cs u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} +6 Cd u0 {2,S} {7,D} +7 C u0 {6,D} """, kinetics = None, ) entry( - index = 724, - label = "Cds-CdCt_Cds-CsCs", + index = 740, + label = "Cds-CtCt_Cds-C=SCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Ct u0 {1,S} 4 Ct u0 {1,S} 5 Cs u0 {2,S} -6 Cs u0 {2,S} -7 C u0 {3,D} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 725, - label = "Cds-CdCt_Cds-OsH", + index = 741, + label = "Cds-CtCt_Cds-OneDeOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 O2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 742, + label = "Cds-CtCt_Cds-CtOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} 5 O2s u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} +6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 726, - label = "Cds-CdCt_Cds-OsCs", + index = 743, + label = "Cds-CtCt_Cds-CbOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} 5 O2s u0 {2,S} -6 Cs u0 {2,S} -7 C u0 {3,D} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 727, - label = "Cds-CdCt_Cds-OsOs", + index = 744, + label = "Cds-CtCt_Cds-COOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} 5 O2s u0 {2,S} -6 O2s u0 {2,S} -7 C u0 {3,D} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 728, - label = "Cds-CdCt_Cds-SsH", + index = 745, + label = "Cds-CtCt_Cds-CdOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 O2s u0 {2,S} +6 Cd u0 {2,S} {7,D} +7 C u0 {6,D} +""", + kinetics = None, +) + +entry( + index = 746, + label = "Cds-CtCt_Cds-C=SOs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 O2s u0 {2,S} +6 CS u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 747, + label = "Cds-CtCt_Cds-OneDeSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 S2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 748, + label = "Cds-CtCt_Cds-CtSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} 5 S2s u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} +6 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 729, - label = "Cds-CdCt_Cds-SsCs", + index = 749, + label = "Cds-CtCt_Cds-CbSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} 5 S2s u0 {2,S} -6 Cs u0 {2,S} -7 C u0 {3,D} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 730, - label = "Cds-CdCt_Cds-SsOs", + index = 750, + label = "Cds-CtCt_Cds-COSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} 5 S2s u0 {2,S} -6 O2s u0 {2,S} -7 C u0 {3,D} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 731, - label = "Cds-CdCt_Cds-SsSs", + index = 751, + label = "Cds-CtCt_Cds-CdSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} 5 S2s u0 {2,S} -6 S2s u0 {2,S} -7 C u0 {3,D} +6 Cd u0 {2,S} {7,D} +7 C u0 {6,D} """, kinetics = None, ) entry( - index = 732, - label = "Cds-CdCt_Cds-OneDe", + index = 752, + label = "Cds-CtCt_Cds-C=SSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 [H,Cs,O2s,S2s] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 S2s u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 733, - label = "Cds-CdCt_Cds-OneDeH", + index = 753, + label = "Cds-CtCt_Cds-TwoDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} 6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -7 C u0 {3,D} """, kinetics = None, ) entry( - index = 734, - label = "Cds-CdCt_Cds-CtH", + index = 754, + label = "Cds-CtCt_Cds-CtCt", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 H u0 {2,S} +5 Ct u0 {2,S} 6 Ct u0 {2,S} -7 C u0 {3,D} """, kinetics = None, ) entry( - index = 735, - label = "Cds-CdCt_Cds-CbH", + index = 755, + label = "Cds-CtCt_Cds-CtCb", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 H u0 {2,S} +5 Ct u0 {2,S} 6 Cb u0 {2,S} -7 C u0 {3,D} """, kinetics = None, ) entry( - index = 736, - label = "Cds-CdCt_Cds-COH", + index = 756, + label = "Cds-CtCt_Cds-CtCO", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 H u0 {2,S} +5 Ct u0 {2,S} 6 CO u0 {2,S} -7 C u0 {3,D} """, kinetics = None, ) entry( - index = 737, - label = "Cds-CdCt_Cds-CdH", - group = + index = 757, + label = "Cds-CtCt_Cds-CbCb", + group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 H u0 {2,S} -6 Cd u0 {2,S} {8,D} -7 C u0 {3,D} -8 C u0 {6,D} +5 Cb u0 {2,S} +6 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 738, - label = "Cds-CdCt_Cds-C=SH", + index = 758, + label = "Cds-CtCt_Cds-CbCO", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 H u0 {2,S} -6 CS u0 {2,S} -7 C u0 {3,D} +5 Cb u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 739, - label = "Cds-CdCt_Cds-OneDeCs", + index = 759, + label = "Cds-CtCt_Cds-COCO", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 Cs u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 CO u0 {2,S} +6 CO u0 {2,S} """, kinetics = None, ) entry( - index = 740, - label = "Cds-CdCt_Cds-CtCs", + index = 760, + label = "Cds-CtCt_Cds-CdCt", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 Cs u0 {2,S} +5 Cd u0 {2,S} {7,D} 6 Ct u0 {2,S} -7 C u0 {3,D} +7 C u0 {5,D} """, kinetics = None, ) entry( - index = 741, - label = "Cds-CdCt_Cds-CbCs", + index = 761, + label = "Cds-CtCt_Cds-CdCb", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 Cs u0 {2,S} +5 Cd u0 {2,S} {7,D} 6 Cb u0 {2,S} -7 C u0 {3,D} +7 C u0 {5,D} """, kinetics = None, ) entry( - index = 742, - label = "Cds-CdCt_Cds-COCs", + index = 762, + label = "Cds-CtCt_Cds-CdCO", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 Cs u0 {2,S} +5 Cd u0 {2,S} {7,D} 6 CO u0 {2,S} -7 C u0 {3,D} +7 C u0 {5,D} """, kinetics = None, ) entry( - index = 743, - label = "Cds-CdCt_Cds-CdCs", + index = 763, + label = "Cds-CtCt_Cds-CtC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 Cs u0 {2,S} -6 Cd u0 {2,S} {8,D} -7 C u0 {3,D} -8 C u0 {6,D} +5 Ct u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 744, - label = "Cds-CdCt_Cds-C=SCs", + index = 764, + label = "Cds-CtCt_Cds-CbC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 Cs u0 {2,S} +5 Cb u0 {2,S} 6 CS u0 {2,S} -7 C u0 {3,D} """, kinetics = None, ) entry( - index = 745, - label = "Cds-CdCt_Cds-OneDeOs", + index = 765, + label = "Cds-CtCt_Cds-COC=S", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 O2s u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 Ct u0 {1,S} +5 CO u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 746, - label = "Cds-CdCt_Cds-CtOs", + index = 766, + label = "Cds-CtCt_Cds-CdCd", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 O2s u0 {2,S} -6 Ct u0 {2,S} -7 C u0 {3,D} +5 Cd u0 {2,S} {7,D} +6 Cd u0 {2,S} {8,D} +7 C u0 {5,D} +8 C u0 {6,D} """, kinetics = None, ) entry( - index = 747, - label = "Cds-CdCt_Cds-CbOs", + index = 767, + label = "Cds-CtCt_Cds-CdC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 O2s u0 {2,S} -6 Cb u0 {2,S} -7 C u0 {3,D} +5 Cd u0 {2,S} {7,D} +6 CS u0 {2,S} +7 C u0 {5,D} """, kinetics = None, ) entry( - index = 748, - label = "Cds-CdCt_Cds-COOs", + index = 768, + label = "Cds-CtCt_Cds-C=SC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} +3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 O2s u0 {2,S} -6 CO u0 {2,S} -7 C u0 {3,D} +5 CS u0 {2,S} +6 CS u0 {2,S} """, kinetics = None, ) entry( - index = 749, - label = "Cds-CdCt_Cds-CdOs", + index = 769, + label = "Cds-CtCb_Cds", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 O2s u0 {2,S} -6 Cd u0 {2,S} {8,D} -7 C u0 {3,D} -8 C u0 {6,D} +3 Ct u0 {1,S} +4 Cb u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 750, - label = "Cds-CdCt_Cds-C=SOs", + index = 770, + label = "Cds-CtCO_Cds", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 O2s u0 {2,S} -6 CS u0 {2,S} -7 C u0 {3,D} +3 Ct u0 {1,S} +4 CO u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 751, - label = "Cds-CdCt_Cds-OneDeSs", + index = 771, + label = "Cds-CbCb_Cds", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 S2s u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cb u0 {1,S} +4 Cb u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 752, - label = "Cds-CdCt_Cds-CtSs", + index = 772, + label = "Cds-CbCO_Cds", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 S2s u0 {2,S} -6 Ct u0 {2,S} -7 C u0 {3,D} +3 Cb u0 {1,S} +4 CO u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 753, - label = "Cds-CdCt_Cds-CbSs", + index = 773, + label = "Cds-COCO_Cds", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 S2s u0 {2,S} -6 Cb u0 {2,S} -7 C u0 {3,D} +3 CO u0 {1,S} +4 CO u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 754, - label = "Cds-CdCt_Cds-COSs", + index = 774, + label = "Cds-CdCt_Cds", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Ct u0 {1,S} -5 S2s u0 {2,S} -6 CO u0 {2,S} +5 R u0 {2,S} +6 R u0 {2,S} 7 C u0 {3,D} """, kinetics = None, ) entry( - index = 755, - label = "Cds-CdCt_Cds-CdSs", + index = 775, + label = "Cds-CdCt_Cds-HH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Ct u0 {1,S} -5 S2s u0 {2,S} -6 Cd u0 {2,S} {8,D} +5 H u0 {2,S} +6 H u0 {2,S} 7 C u0 {3,D} -8 C u0 {6,D} """, kinetics = None, ) entry( - index = 756, - label = "Cds-CdCt_Cds-C=SSs", + index = 776, + label = "Cds-CdCt_Cds-CsH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Ct u0 {1,S} -5 S2s u0 {2,S} -6 CS u0 {2,S} +5 Cs u0 {2,S} +6 H u0 {2,S} 7 C u0 {3,D} """, kinetics = None, ) entry( - index = 757, - label = "Cds-CdCt_Cds-TwoDe", - group = -""" -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -7 C u0 {3,D} -""", - kinetics = None, -) - -entry( - index = 758, - label = "Cds-CdCt_Cds-CtCt", + index = 777, + label = "Cds-CdCt_Cds-CsCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Ct u0 {1,S} -5 Ct u0 {2,S} -6 Ct u0 {2,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} 7 C u0 {3,D} """, kinetics = None, ) entry( - index = 759, - label = "Cds-CdCt_Cds-CtCb", + index = 778, + label = "Cds-CdCt_Cds-OsH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 Ct u0 {2,S} -6 Cb u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 O2s u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 760, - label = "Cds-CdCt_Cds-CtCO", + index = 779, + label = "Cds-CdCt_Cds-OsCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 Ct u0 {2,S} -6 CO u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 O2s u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 761, - label = "Cds-CdCt_Cds-CbCb", + index = 780, + label = "Cds-CdCt_Cds-OsOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 Cb u0 {2,S} -6 Cb u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 O2s u0 {2,S} +6 O2s u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 762, - label = "Cds-CdCt_Cds-CbCO", + index = 781, + label = "Cds-CdCt_Cds-SsH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 Cb u0 {2,S} -6 CO u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 S2s u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 763, - label = "Cds-CdCt_Cds-COCO", + index = 782, + label = "Cds-CdCt_Cds-SsCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 CO u0 {2,S} -6 CO u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 S2s u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 764, - label = "Cds-CdCt_Cds-CdCt", + index = 783, + label = "Cds-CdCt_Cds-SsOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 Cd u0 {2,S} {8,D} -6 Ct u0 {2,S} -7 C u0 {3,D} -8 C u0 {5,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 S2s u0 {2,S} +6 O2s u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 765, - label = "Cds-CdCt_Cds-CdCb", + index = 784, + label = "Cds-CdCt_Cds-SsSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 Cd u0 {2,S} {8,D} -6 Cb u0 {2,S} -7 C u0 {3,D} -8 C u0 {5,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 S2s u0 {2,S} +6 S2s u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 766, - label = "Cds-CdCt_Cds-CdCO", + index = 785, + label = "Cds-CdCt_Cds-OneDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 Cd u0 {2,S} {8,D} -6 CO u0 {2,S} -7 C u0 {3,D} -8 C u0 {5,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 [H,Cs,O2s,S2s] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 767, - label = "Cds-CdCt_Cds-CtC=S", + index = 786, + label = "Cds-CdCt_Cds-OneDeH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Ct u0 {1,S} -5 Ct u0 {2,S} -6 CS u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 768, - label = "Cds-CdCt_Cds-CbC=S", + index = 787, + label = "Cds-CdCt_Cds-CtH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Ct u0 {1,S} -5 Cb u0 {2,S} -6 CS u0 {2,S} +5 H u0 {2,S} +6 Ct u0 {2,S} 7 C u0 {3,D} """, kinetics = None, ) entry( - index = 769, - label = "Cds-CdCt_Cds-COC=S", + index = 788, + label = "Cds-CdCt_Cds-CbH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Ct u0 {1,S} -5 CO u0 {2,S} -6 CS u0 {2,S} +5 H u0 {2,S} +6 Cb u0 {2,S} 7 C u0 {3,D} """, kinetics = None, ) entry( - index = 770, - label = "Cds-CdCt_Cds-CdCd", + index = 789, + label = "Cds-CdCt_Cds-COH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Ct u0 {1,S} -5 Cd u0 {2,S} {8,D} -6 Cd u0 {2,S} {9,D} +5 H u0 {2,S} +6 CO u0 {2,S} 7 C u0 {3,D} -8 C u0 {5,D} -9 C u0 {6,D} """, kinetics = None, ) entry( - index = 771, - label = "Cds-CdCt_Cds-CdC=S", + index = 790, + label = "Cds-CdCt_Cds-CdH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Ct u0 {1,S} -5 Cd u0 {2,S} {8,D} -6 CS u0 {2,S} +5 H u0 {2,S} +6 Cd u0 {2,S} {8,D} 7 C u0 {3,D} -8 C u0 {5,D} +8 C u0 {6,D} """, kinetics = None, ) entry( - index = 772, - label = "Cds-CdCt_Cds-C=SC=S", + index = 791, + label = "Cds-CdCt_Cds-C=SH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Ct u0 {1,S} -5 CS u0 {2,S} +5 H u0 {2,S} 6 CS u0 {2,S} 7 C u0 {3,D} """, @@ -11978,657 +11938,646 @@ ) entry( - index = 773, - label = "Cds-CdCb_Cds", + index = 792, + label = "Cds-CdCt_Cds-OneDeCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cb u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} -7 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 Cs u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 774, - label = "Cds-CdCO_Cds", + index = 793, + label = "Cds-CdCt_Cds-CtCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} -4 CO u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +4 Ct u0 {1,S} +5 Cs u0 {2,S} +6 Ct u0 {2,S} 7 C u0 {3,D} """, kinetics = None, ) entry( - index = 775, - label = "Cds-CtC=S_Cds", + index = 794, + label = "Cds-CdCt_Cds-CbCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Ct u0 {1,S} -4 CS u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 Cs u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 776, - label = "Cds-CbC=S_Cds", + index = 795, + label = "Cds-CdCt_Cds-COCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cb u0 {1,S} -4 CS u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 Cs u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 777, - label = "Cds-COC=S_Cds", + index = 796, + label = "Cds-CdCt_Cds-CdCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 CO u0 {1,S} -4 CS u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 Cs u0 {2,S} +6 Cd u0 {2,S} {8,D} +7 C u0 {3,D} +8 C u0 {6,D} """, kinetics = None, ) entry( - index = 778, - label = "Cds-CdCd_Cds", + index = 797, + label = "Cds-CdCt_Cds-C=SCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 R u0 {2,S} -6 R u0 {2,S} +4 Ct u0 {1,S} +5 Cs u0 {2,S} +6 CS u0 {2,S} 7 C u0 {3,D} -8 C u0 {4,D} """, kinetics = None, ) entry( - index = 779, - label = "Cds-CdCd_Cds-HH", + index = 798, + label = "Cds-CdCt_Cds-OneDeOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 H u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 O2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 780, - label = "Cds-CdCd_Cds-CsH", + index = 799, + label = "Cds-CdCt_Cds-CtOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cs u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 O2s u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 781, - label = "Cds-CdCd_Cds-CsCs", + index = 800, + label = "Cds-CdCt_Cds-CbOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cs u0 {2,S} -6 Cs u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 O2s u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 782, - label = "Cds-CdCd_Cds-OsH", + index = 801, + label = "Cds-CdCt_Cds-COOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} 5 O2s u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +6 CO u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 783, - label = "Cds-CdCd_Cds-OsCs", + index = 802, + label = "Cds-CdCt_Cds-CdOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} 5 O2s u0 {2,S} -6 Cs u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +6 Cd u0 {2,S} {8,D} +7 C u0 {3,D} +8 C u0 {6,D} """, kinetics = None, ) entry( - index = 784, - label = "Cds-CdCd_Cds-OsOs", + index = 803, + label = "Cds-CdCt_Cds-C=SOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} 5 O2s u0 {2,S} -6 O2s u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +6 CS u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 785, - label = "Cds-CdCd_Cds-SsH", + index = 804, + label = "Cds-CdCt_Cds-OneDeSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 S2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 805, + label = "Cds-CdCt_Cds-CtSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} 5 S2s u0 {2,S} -6 H u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +6 Ct u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 786, - label = "Cds-CdCd_Cds-SsCs", + index = 806, + label = "Cds-CdCt_Cds-CbSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} 5 S2s u0 {2,S} -6 Cs u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +6 Cb u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 787, - label = "Cds-CdCd_Cds-SsOs", + index = 807, + label = "Cds-CdCt_Cds-COSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} 5 S2s u0 {2,S} -6 O2s u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +6 CO u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 788, - label = "Cds-CdCd_Cds-SsSs", + index = 808, + label = "Cds-CdCt_Cds-CdSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} 5 S2s u0 {2,S} -6 S2s u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +6 Cd u0 {2,S} {8,D} +7 C u0 {3,D} +8 C u0 {6,D} """, kinetics = None, ) entry( - index = 789, - label = "Cds-CdCd_Cds-OneDe", + index = 809, + label = "Cds-CdCt_Cds-C=SSs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 [H,Cs,O2s,S2s] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 S2s u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 790, - label = "Cds-CdCd_Cds-OneDeH", + index = 810, + label = "Cds-CdCt_Cds-TwoDe", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} 6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 791, - label = "Cds-CdCd_Cds-CtH", + index = 811, + label = "Cds-CdCt_Cds-CtCt", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 H u0 {2,S} +4 Ct u0 {1,S} +5 Ct u0 {2,S} 6 Ct u0 {2,S} 7 C u0 {3,D} -8 C u0 {4,D} """, kinetics = None, ) entry( - index = 792, - label = "Cds-CdCd_Cds-CbH", + index = 812, + label = "Cds-CdCt_Cds-CtCb", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 H u0 {2,S} +4 Ct u0 {1,S} +5 Ct u0 {2,S} 6 Cb u0 {2,S} 7 C u0 {3,D} -8 C u0 {4,D} """, kinetics = None, ) entry( - index = 793, - label = "Cds-CdCd_Cds-COH", + index = 813, + label = "Cds-CdCt_Cds-CtCO", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 H u0 {2,S} +4 Ct u0 {1,S} +5 Ct u0 {2,S} 6 CO u0 {2,S} 7 C u0 {3,D} -8 C u0 {4,D} """, kinetics = None, ) entry( - index = 794, - label = "Cds-CdCd_Cds-CdH", + index = 814, + label = "Cds-CdCt_Cds-CbCb", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 H u0 {2,S} -6 Cd u0 {2,S} {9,D} +4 Ct u0 {1,S} +5 Cb u0 {2,S} +6 Cb u0 {2,S} 7 C u0 {3,D} -8 C u0 {4,D} -9 C u0 {6,D} """, kinetics = None, ) entry( - index = 795, - label = "Cds-CdCd_Cds-C=SH", + index = 815, + label = "Cds-CdCt_Cds-CbCO", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 H u0 {2,S} -6 CS u0 {2,S} +4 Ct u0 {1,S} +5 Cb u0 {2,S} +6 CO u0 {2,S} 7 C u0 {3,D} -8 C u0 {4,D} """, kinetics = None, ) entry( - index = 796, - label = "Cds-CdCd_Cds-OneDeCs", + index = 816, + label = "Cds-CdCt_Cds-COCO", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cs u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 CO u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 797, - label = "Cds-CdCd_Cds-CtCs", + index = 817, + label = "Cds-CdCt_Cds-CdCt", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cs u0 {2,S} +4 Ct u0 {1,S} +5 Cd u0 {2,S} {8,D} 6 Ct u0 {2,S} 7 C u0 {3,D} -8 C u0 {4,D} +8 C u0 {5,D} """, kinetics = None, ) entry( - index = 798, - label = "Cds-CdCd_Cds-CbCs", + index = 818, + label = "Cds-CdCt_Cds-CdCb", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cs u0 {2,S} +4 Ct u0 {1,S} +5 Cd u0 {2,S} {8,D} 6 Cb u0 {2,S} 7 C u0 {3,D} -8 C u0 {4,D} +8 C u0 {5,D} """, kinetics = None, ) entry( - index = 799, - label = "Cds-CdCd_Cds-COCs", + index = 819, + label = "Cds-CdCt_Cds-CdCO", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cs u0 {2,S} +4 Ct u0 {1,S} +5 Cd u0 {2,S} {8,D} 6 CO u0 {2,S} 7 C u0 {3,D} -8 C u0 {4,D} +8 C u0 {5,D} """, kinetics = None, ) entry( - index = 800, - label = "Cds-CdCd_Cds-CdCs", + index = 820, + label = "Cds-CdCt_Cds-CtC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cs u0 {2,S} -6 Cd u0 {2,S} {9,D} +4 Ct u0 {1,S} +5 Ct u0 {2,S} +6 CS u0 {2,S} 7 C u0 {3,D} -8 C u0 {4,D} -9 C u0 {6,D} """, kinetics = None, ) entry( - index = 801, - label = "Cds-CdCd_Cds-C=SCs", + index = 821, + label = "Cds-CdCt_Cds-CbC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cs u0 {2,S} +4 Ct u0 {1,S} +5 Cb u0 {2,S} 6 CS u0 {2,S} 7 C u0 {3,D} -8 C u0 {4,D} """, kinetics = None, ) entry( - index = 802, - label = "Cds-CdCd_Cds-OneDeOs", + index = 822, + label = "Cds-CdCt_Cds-COC=S", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 O2s u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Ct u0 {1,S} +5 CO u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 803, - label = "Cds-CdCd_Cds-CtOs", + index = 823, + label = "Cds-CdCt_Cds-CdCd", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 O2s u0 {2,S} -6 Ct u0 {2,S} +4 Ct u0 {1,S} +5 Cd u0 {2,S} {8,D} +6 Cd u0 {2,S} {9,D} 7 C u0 {3,D} -8 C u0 {4,D} +8 C u0 {5,D} +9 C u0 {6,D} """, kinetics = None, ) entry( - index = 804, - label = "Cds-CdCd_Cds-CbOs", + index = 824, + label = "Cds-CdCt_Cds-CdC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 O2s u0 {2,S} -6 Cb u0 {2,S} +4 Ct u0 {1,S} +5 Cd u0 {2,S} {8,D} +6 CS u0 {2,S} 7 C u0 {3,D} -8 C u0 {4,D} +8 C u0 {5,D} """, kinetics = None, ) entry( - index = 805, - label = "Cds-CdCd_Cds-COOs", + index = 825, + label = "Cds-CdCt_Cds-C=SC=S", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 O2s u0 {2,S} -6 CO u0 {2,S} +4 Ct u0 {1,S} +5 CS u0 {2,S} +6 CS u0 {2,S} 7 C u0 {3,D} -8 C u0 {4,D} """, kinetics = None, ) entry( - index = 806, - label = "Cds-CdCd_Cds-CdOs", + index = 826, + label = "Cds-CdCb_Cds", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 O2s u0 {2,S} -6 Cd u0 {2,S} {9,D} +4 Cb u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} 7 C u0 {3,D} -8 C u0 {4,D} -9 C u0 {6,D} """, kinetics = None, ) entry( - index = 807, - label = "Cds-CdCd_Cds-C=SOs", + index = 827, + label = "Cds-CdCO_Cds", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 O2s u0 {2,S} -6 CS u0 {2,S} +4 CO u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} 7 C u0 {3,D} -8 C u0 {4,D} """, kinetics = None, ) entry( - index = 808, - label = "Cds-CdCd_Cds-OneDeSs", + index = 828, + label = "Cds-CtC=S_Cds", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 S2s u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Ct u0 {1,S} +4 CS u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 809, - label = "Cds-CdCd_Cds-CtSs", + index = 829, + label = "Cds-CbC=S_Cds", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 S2s u0 {2,S} -6 Ct u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +3 Cb u0 {1,S} +4 CS u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 810, - label = "Cds-CdCd_Cds-CbSs", + index = 830, + label = "Cds-COC=S_Cds", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 S2s u0 {2,S} -6 Cb u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +3 CO u0 {1,S} +4 CS u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 811, - label = "Cds-CdCd_Cds-COSs", + index = 831, + label = "Cds-CdCd_Cds", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Cd u0 {1,S} {8,D} -5 S2s u0 {2,S} -6 CO u0 {2,S} +5 R u0 {2,S} +6 R u0 {2,S} 7 C u0 {3,D} 8 C u0 {4,D} """, @@ -12636,34 +12585,33 @@ ) entry( - index = 812, - label = "Cds-CdCd_Cds-CdSs", + index = 832, + label = "Cds-CdCd_Cds-HH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Cd u0 {1,S} {8,D} -5 S2s u0 {2,S} -6 Cd u0 {2,S} {9,D} +5 H u0 {2,S} +6 H u0 {2,S} 7 C u0 {3,D} 8 C u0 {4,D} -9 C u0 {6,D} """, kinetics = None, ) entry( - index = 813, - label = "Cds-CdCd_Cds-C=SSs", + index = 833, + label = "Cds-CdCd_Cds-CsH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Cd u0 {1,S} {8,D} -5 S2s u0 {2,S} -6 CS u0 {2,S} +5 Cs u0 {2,S} +6 H u0 {2,S} 7 C u0 {3,D} 8 C u0 {4,D} """, @@ -12671,33 +12619,16 @@ ) entry( - index = 814, - label = "Cds-CdCd_Cds-TwoDe", - group = -""" -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} -""", - kinetics = None, -) - -entry( - index = 815, - label = "Cds-CdCd_Cds-CtCt", + index = 834, + label = "Cds-CdCd_Cds-CsCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Cd u0 {1,S} {8,D} -5 Ct u0 {2,S} -6 Ct u0 {2,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} 7 C u0 {3,D} 8 C u0 {4,D} """, @@ -12705,155 +12636,203 @@ ) entry( - index = 816, - label = "Cds-CdCd_Cds-CtCb", + index = 835, + label = "Cds-CdCd_Cds-OsH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Ct u0 {2,S} -6 Cb u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 O2s u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) entry( - index = 817, - label = "Cds-CdCd_Cds-CtCO", + index = 836, + label = "Cds-CdCd_Cds-OsCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Ct u0 {2,S} -6 CO u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 O2s u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) entry( - index = 818, - label = "Cds-CdCd_Cds-CbCb", + index = 837, + label = "Cds-CdCd_Cds-OsOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cb u0 {2,S} -6 Cb u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 O2s u0 {2,S} +6 O2s u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) entry( - index = 819, - label = "Cds-CdCd_Cds-CbCO", + index = 838, + label = "Cds-CdCd_Cds-SsH", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cb u0 {2,S} -6 CO u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 S2s u0 {2,S} +6 H u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) entry( - index = 820, - label = "Cds-CdCd_Cds-COCO", + index = 839, + label = "Cds-CdCd_Cds-SsCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 CO u0 {2,S} -6 CO u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 S2s u0 {2,S} +6 Cs u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) entry( - index = 821, - label = "Cds-CdCd_Cds-CdCt", + index = 840, + label = "Cds-CdCd_Cds-SsOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cd u0 {2,S} {9,D} -6 Ct u0 {2,S} -7 C u0 {3,D} -8 C u0 {4,D} -9 C u0 {5,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 S2s u0 {2,S} +6 O2s u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) entry( - index = 822, - label = "Cds-CdCd_Cds-CdCb", + index = 841, + label = "Cds-CdCd_Cds-SsSs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 S2s u0 {2,S} +6 S2s u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 842, + label = "Cds-CdCd_Cds-OneDe", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 [H,Cs,O2s,S2s] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 843, + label = "Cds-CdCd_Cds-OneDeH", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 H u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 844, + label = "Cds-CdCd_Cds-CtH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Cd u0 {1,S} {8,D} -5 Cd u0 {2,S} {9,D} -6 Cb u0 {2,S} +5 H u0 {2,S} +6 Ct u0 {2,S} 7 C u0 {3,D} 8 C u0 {4,D} -9 C u0 {5,D} """, kinetics = None, ) entry( - index = 823, - label = "Cds-CdCd_Cds-CdCO", + index = 845, + label = "Cds-CdCd_Cds-CbH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Cd u0 {1,S} {8,D} -5 Cd u0 {2,S} {9,D} -6 CO u0 {2,S} +5 H u0 {2,S} +6 Cb u0 {2,S} 7 C u0 {3,D} 8 C u0 {4,D} -9 C u0 {5,D} """, kinetics = None, ) entry( - index = 824, - label = "Cds-CdCd_Cds-CtC=S", + index = 846, + label = "Cds-CdCd_Cds-COH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Cd u0 {1,S} {8,D} -5 Ct u0 {2,S} -6 CS u0 {2,S} +5 H u0 {2,S} +6 CO u0 {2,S} 7 C u0 {3,D} 8 C u0 {4,D} """, @@ -12861,32 +12840,33 @@ ) entry( - index = 825, - label = "Cds-CdCd_Cds-CbC=S", + index = 847, + label = "Cds-CdCd_Cds-CdH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Cd u0 {1,S} {8,D} -5 Cb u0 {2,S} -6 CS u0 {2,S} +5 H u0 {2,S} +6 Cd u0 {2,S} {9,D} 7 C u0 {3,D} 8 C u0 {4,D} +9 C u0 {6,D} """, kinetics = None, ) entry( - index = 826, - label = "Cds-CdCd_Cds-COC=S", + index = 848, + label = "Cds-CdCd_Cds-C=SH", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Cd u0 {1,S} {8,D} -5 CO u0 {2,S} +5 H u0 {2,S} 6 CS u0 {2,S} 7 C u0 {3,D} 8 C u0 {4,D} @@ -12895,53 +12875,50 @@ ) entry( - index = 827, - label = "Cds-CdCd_Cds-CdCd", + index = 849, + label = "Cds-CdCd_Cds-OneDeCs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cd u0 {2,S} {9,D} -6 Cd u0 {2,S} {10,D} -7 C u0 {3,D} -8 C u0 {4,D} -9 C u0 {5,D} -10 C u0 {6,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Cs u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) entry( - index = 828, - label = "Cds-CdCd_Cds-CdC=S", + index = 850, + label = "Cds-CdCd_Cds-CtCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Cd u0 {1,S} {8,D} -5 Cd u0 {2,S} {9,D} -6 CS u0 {2,S} +5 Cs u0 {2,S} +6 Ct u0 {2,S} 7 C u0 {3,D} 8 C u0 {4,D} -9 C u0 {5,D} """, kinetics = None, ) entry( - index = 829, - label = "Cds-CdCd_Cds-C=SC=S", + index = 851, + label = "Cds-CdCd_Cds-CbCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} 4 Cd u0 {1,S} {8,D} -5 CS u0 {2,S} -6 CS u0 {2,S} +5 Cs u0 {2,S} +6 Cb u0 {2,S} 7 C u0 {3,D} 8 C u0 {4,D} """, @@ -12949,4506 +12926,4528 @@ ) entry( - index = 830, - label = "Cds-CdC=S_Cds", + index = 852, + label = "Cds-CdCd_Cds-COCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} 3 Cd u0 {1,S} {7,D} -4 CS u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +4 Cd u0 {1,S} {8,D} +5 Cs u0 {2,S} +6 CO u0 {2,S} 7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) entry( - index = 831, - label = "Cds-C=SC=S_Cds", + index = 853, + label = "Cds-CdCd_Cds-CdCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 CS u0 {1,S} -4 CS u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Cs u0 {2,S} +6 Cd u0 {2,S} {9,D} +7 C u0 {3,D} +8 C u0 {4,D} +9 C u0 {6,D} """, kinetics = None, ) entry( - index = 832, - label = "Cds-OJH_Cds", + index = 854, + label = "Cds-CdCd_Cds-C=SCs", group = """ 1 *1 Cd u0 {2,D} {3,S} {4,S} 2 *2 Cd u0 {1,D} {5,S} {6,S} -3 O u1 {1,S} -4 H u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Cs u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) entry( - index = 833, - label = "Cds-OJH_Cds-HH", + index = 855, + label = "Cds-CdCd_Cds-OneDeOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 O u1 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 O2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) entry( - index = 834, - label = "Cds-OJH_Cds-CsH", + index = 856, + label = "Cds-CdCd_Cds-CtOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 O u1 {1,S} -4 H u0 {1,S} -5 Cs u0 {2,S} -6 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 O2s u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) entry( - index = 835, - label = "Cds-OJNonDe_Cds", + index = 857, + label = "Cds-CdCd_Cds-CbOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 O u1 {1,S} -4 [Cs,O2s,S2s,N3s,N5sc] u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 O2s u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) entry( - index = 836, - label = "Cds-OJCs_Cds-HH", + index = 858, + label = "Cds-CdCd_Cds-COOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 O u1 {1,S} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 O2s u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) entry( - index = 837, - label = "Cds-OJDe_Cds", + index = 859, + label = "Cds-CdCd_Cds-CdOs", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 O u1 {1,S} -4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -5 R u0 {2,S} -6 R u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 O2s u0 {2,S} +6 Cd u0 {2,S} {9,D} +7 C u0 {3,D} +8 C u0 {4,D} +9 C u0 {6,D} """, kinetics = None, ) entry( - index = 838, - label = "Ct_R", + index = 860, + label = "Cds-CdCd_Cds-C=SOs", group = """ -1 *1 Ct u0 {2,T} -2 *2 R!H u0 {1,T} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 O2s u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) entry( - index = 839, - label = "Ct_Ct", + index = 861, + label = "Cds-CdCd_Cds-OneDeSs", group = """ -1 *1 Ct u0 {2,T} -2 *2 Ct u0 {1,T} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 S2s u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) entry( - index = 840, - label = "Ct-H_Ct-H", + index = 862, + label = "Cds-CdCd_Cds-CtSs", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 H u0 {1,S} -4 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 S2s u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) entry( - index = 841, - label = "Ct-H_Ct-Cs", + index = 863, + label = "Cds-CdCd_Cds-CbSs", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 H u0 {1,S} -4 Cs u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 S2s u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) entry( - index = 842, - label = "Ct-Cs_Ct-H", + index = 864, + label = "Cds-CdCd_Cds-COSs", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 Cs u0 {1,S} -4 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 S2s u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) entry( - index = 843, - label = "Ct-Cs_Ct-Cs", + index = 865, + label = "Cds-CdCd_Cds-CdSs", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 Cs u0 {1,S} -4 Cs u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 S2s u0 {2,S} +6 Cd u0 {2,S} {9,D} +7 C u0 {3,D} +8 C u0 {4,D} +9 C u0 {6,D} """, kinetics = None, ) entry( - index = 844, - label = "Ct-H_Ct-De", + index = 866, + label = "Cds-CdCd_Cds-C=SSs", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 H u0 {1,S} -4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 S2s u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) entry( - index = 845, - label = "Ct-H_Ct-Ct", + index = 867, + label = "Cds-CdCd_Cds-TwoDe", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 H u0 {1,S} -4 Ct u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +6 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) entry( - index = 846, - label = "Ct-H_Ct-Cb", + index = 868, + label = "Cds-CdCd_Cds-CtCt", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 H u0 {1,S} -4 Cb u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Ct u0 {2,S} +6 Ct u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) entry( - index = 847, - label = "Ct-H_Ct-CO", + index = 869, + label = "Cds-CdCd_Cds-CtCb", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 H u0 {1,S} -4 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Ct u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) entry( - index = 848, - label = "Ct-H_Ct-Cd", + index = 870, + label = "Cds-CdCd_Cds-CtCO", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 H u0 {1,S} -4 Cd u0 {2,S} {5,D} -5 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Ct u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) entry( - index = 1058, - label = "Ct-H_Ct-Cd-C-Cb", + index = 871, + label = "Cds-CdCd_Cds-CbCb", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 H u0 {1,S} -4 Cd u0 {2,S} {5,D} -5 C u0 {4,D} {6,S} -6 Cb u0 {5,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Cb u0 {2,S} +6 Cb u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) - entry( - index = 849, - label = "Ct-H_Ct-C=S", + index = 872, + label = "Cds-CdCd_Cds-CbCO", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 H u0 {1,S} -4 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Cb u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) entry( - index = 850, - label = "Ct-Cs_Ct-De", + index = 873, + label = "Cds-CdCd_Cds-COCO", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 Cs u0 {1,S} -4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 CO u0 {2,S} +6 CO u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) entry( - index = 851, - label = "Ct-Cs_Ct-Ct", + index = 874, + label = "Cds-CdCd_Cds-CdCt", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 Cs u0 {1,S} -4 Ct u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Cd u0 {2,S} {9,D} +6 Ct u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +9 C u0 {5,D} """, kinetics = None, ) entry( - index = 852, - label = "Ct-Cs_Ct-Cb", + index = 875, + label = "Cds-CdCd_Cds-CdCb", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 Cs u0 {1,S} -4 Cb u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Cd u0 {2,S} {9,D} +6 Cb u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +9 C u0 {5,D} """, kinetics = None, ) entry( - index = 853, - label = "Ct-Cs_Ct-CO", + index = 876, + label = "Cds-CdCd_Cds-CdCO", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 Cs u0 {1,S} -4 CO u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Cd u0 {2,S} {9,D} +6 CO u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +9 C u0 {5,D} """, kinetics = None, ) entry( - index = 854, - label = "Ct-Cs_Ct-Cd", + index = 877, + label = "Cds-CdCd_Cds-CtC=S", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 Cs u0 {1,S} -4 Cd u0 {2,S} {5,D} -5 C u0 {4,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Ct u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) entry( - index = 855, - label = "Ct-Cs_Ct-C=S", + index = 878, + label = "Cds-CdCd_Cds-CbC=S", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 Cs u0 {1,S} -4 CS u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Cb u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) entry( - index = 856, - label = "Ct-De_Ct-H", + index = 879, + label = "Cds-CdCd_Cds-COC=S", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -4 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 CO u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) entry( - index = 857, - label = "Ct-Cb_Ct-H", + index = 880, + label = "Cds-CdCd_Cds-CdCd", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 Cb u0 {1,S} -4 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Cd u0 {2,S} {9,D} +6 Cd u0 {2,S} {10,D} +7 C u0 {3,D} +8 C u0 {4,D} +9 C u0 {5,D} +10 C u0 {6,D} """, kinetics = None, ) entry( - index = 858, - label = "Ct-CO_Ct-H", + index = 881, + label = "Cds-CdCd_Cds-CdC=S", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 CO u0 {1,S} -4 H u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 Cd u0 {2,S} {9,D} +6 CS u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} +9 C u0 {5,D} """, kinetics = None, ) entry( - index = 859, - label = "Ct-Cd_Ct-H", + index = 882, + label = "Cds-CdCd_Cds-C=SC=S", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 Cd u0 {1,S} {5,D} -4 H u0 {2,S} -5 C u0 {3,D} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {8,D} +5 CS u0 {2,S} +6 CS u0 {2,S} +7 C u0 {3,D} +8 C u0 {4,D} """, kinetics = None, ) entry( - index = 860, - label = "Ct-Ct_Ct-H", + index = 883, + label = "Cds-CdC=S_Cds", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 Ct u0 {1,S} {5,T} -4 H u0 {2,S} -5 Ct u0 {3,T} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 CS u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +7 C u0 {3,D} """, kinetics = None, ) entry( - index = 861, - label = "Ct-C=S_Ct-H", + index = 884, + label = "Cds-C=SC=S_Cds", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} 3 CS u0 {1,S} -4 H u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 862, - label = "Ct-De_Ct-Cs", - group = -""" -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -4 Cs u0 {2,S} +4 CS u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 863, - label = "Ct-Cb_Ct-Cs", + index = 885, + label = "Cds-OJH_Cds", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 Cb u0 {1,S} -4 Cs u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O u1 {1,S} +4 H u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 864, - label = "Ct-CO_Ct-Cs", + index = 886, + label = "Cds-OJH_Cds-HH", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 CO u0 {1,S} -4 Cs u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O u1 {1,S} +4 H u0 {1,S} +5 H u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 865, - label = "Ct-Cd_Ct-Cs", + index = 887, + label = "Cds-OJH_Cds-CsH", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 Cd u0 {1,S} -4 Cs u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O u1 {1,S} +4 H u0 {1,S} +5 Cs u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 866, - label = "Ct-Ct_Ct-Cs", + index = 888, + label = "Cds-OJNonDe_Cds", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 Ct u0 {1,S} {5,T} -4 Cs u0 {2,S} -5 C u0 {3,T} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O u1 {1,S} +4 [Cs,O2s,S2s,N3s,N5sc] u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 867, - label = "Ct-CS_Ct-Cs", + index = 889, + label = "Cds-OJCs_Cds-HH", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 CS u0 {1,S} -4 Cs u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O u1 {1,S} +4 Cs u0 {1,S} +5 H u0 {2,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 868, - label = "Ct-De_Ct-De", + index = 890, + label = "Cds-OJDe_Cds", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 O u1 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 869, - label = "Ct-Ct_Ct-Ct", + index = 891, + label = "Ct_R", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 Ct u0 {1,S} -4 Ct u0 {2,S} +1 *1 Ct u0 {2,T} +2 *2 R!H u0 {1,T} """, kinetics = None, ) entry( - index = 870, - label = "Ct-Cd_Ct-Ct", + index = 892, + label = "Ct_Ct", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 Cd u0 {1,S} {5,D} -4 Ct u0 {2,S} -5 C u0 {3,D} +1 *1 Ct u0 {2,T} +2 *2 Ct u0 {1,T} """, kinetics = None, ) entry( - index = 871, - label = "Ct-Ct_Ct-Cd", + index = 893, + label = "Ct-H_Ct-H", group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} -3 Ct u0 {1,S} -4 Cd u0 {2,S} {5,D} -5 C u0 {4,D} +3 H u0 {1,S} +4 H u0 {2,S} """, kinetics = None, ) entry( - index = 872, - label = "Ct-Cd_Ct-Cd", + index = 894, + label = "Ct-H_Ct-Cs", group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} -3 Cd u0 {1,S} {5,D} -4 Cd u0 {2,S} {6,D} -5 C u0 {3,D} -6 C u0 {4,D} +3 H u0 {1,S} +4 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 1059, - label = "Ct-De_Ct-Cb", + index = 895, + label = "Ct-Cs_Ct-H", group = """ 1 *1 Ct u0 {2,T} {3,S} 2 *2 Ct u0 {1,T} {4,S} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -4 Cb u0 {2,S} +3 Cs u0 {1,S} +4 H u0 {2,S} """, kinetics = None, ) entry( - index = 300, - label = "Ct_Nt", + index = 896, + label = "Ct-Cs_Ct-Cs", group = """ -1 *1 Ct u0 {2,T} -2 *2 [N3t,N5tc] u0 {1,T} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Cs u0 {1,S} +4 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 301, - label = "Ct_N3t", + index = 897, + label = "Ct-H_Ct-De", group = """ -1 *1 Ct u0 {2,T} -2 *2 N3t u0 {1,T} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 303, - label = "Ct-H_N3t", + index = 898, + label = "Ct-H_Ct-Ct", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 N3t u0 {1,T} -3 H u0 {1,S} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 H u0 {1,S} +4 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 304, - label = "Ct-NonDe_N3t", + index = 899, + label = "Ct-H_Ct-Cb", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 N3t u0 {1,T} -3 [Cs,N3s,N5sc,O2s,S2s] u0 {1,S} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 H u0 {1,S} +4 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 305, - label = "Ct-OneDe_N3t", + index = 900, + label = "Ct-H_Ct-CO", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 N3t u0 {1,T} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 H u0 {1,S} +4 CO u0 {2,S} """, kinetics = None, ) entry( - index = 302, - label = "Ct_N5t", + index = 901, + label = "Ct-H_Ct-Cd", group = """ -1 *1 Ct u0 {2,T} -2 *2 N5tc u0 {1,T} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 H u0 {1,S} +4 Cd u0 {2,S} {5,D} +5 C u0 {4,D} """, kinetics = None, ) entry( - index = 873, - label = "Od_R", + index = 902, + label = "Ct-H_Ct-Cd-C-Cb", group = """ -1 *1 O2d u0 {2,D} -2 *2 R!H u0 {1,D} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 H u0 {1,S} +4 Cd u0 {2,S} {5,D} +5 C u0 {4,D} {6,S} +6 Cb u0 {5,S} """, kinetics = None, ) entry( - index = 876, - label = "Od_CO", + index = 903, + label = "Ct-H_Ct-C=S", group = """ -1 *1 O2d u0 {2,D} -2 *2 C u0 {1,D} {3,S} {4,S} -3 R u0 {2,S} -4 R u0 {2,S} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 H u0 {1,S} +4 CS u0 {2,S} """, kinetics = None, ) entry( - index = 877, - label = "Od_CO-HH", + index = 904, + label = "Ct-Cs_Ct-De", group = """ -1 *1 O2d u0 {2,D} -2 *2 CO u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 H u0 {2,S} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Cs u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 877, - label = "Od_CO-NdH", + index = 905, + label = "Ct-Cs_Ct-Ct", group = """ -1 *1 O2d u0 {2,D} -2 *2 CO u0 {1,D} {3,S} {4,S} -3 [Cs,O2s,S2s] u0 {2,S} -4 H u0 {2,S} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Cs u0 {1,S} +4 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 877, - label = "Od_CO-CsH", + index = 906, + label = "Ct-Cs_Ct-Cb", group = """ -1 *1 O2d u0 {2,D} -2 *2 CO u0 {1,D} {3,S} {4,S} -3 Cs u0 {2,S} -4 H u0 {2,S} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Cs u0 {1,S} +4 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 877, - label = "Od_CO-NdNd", + index = 907, + label = "Ct-Cs_Ct-CO", group = """ -1 *1 O2d u0 {2,D} -2 *2 CO u0 {1,D} {3,S} {4,S} -3 [Cs,O2s,S2s] u0 {2,S} -4 [Cs,O2s,S2s] u0 {2,S} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Cs u0 {1,S} +4 CO u0 {2,S} """, kinetics = None, ) entry( - index = 877, - label = "Od_CO-CsCs", + index = 908, + label = "Ct-Cs_Ct-Cd", group = """ -1 *1 O2d u0 {2,D} -2 *2 CO u0 {1,D} {3,S} {4,S} -3 Cs u0 {2,S} -4 Cs u0 {2,S} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Cs u0 {1,S} +4 Cd u0 {2,S} {5,D} +5 C u0 {4,D} """, kinetics = None, ) entry( - index = 877, - label = "Od_CO-DeH", + index = 909, + label = "Ct-Cs_Ct-C=S", group = """ -1 *1 O2d u0 {2,D} -2 *2 CO u0 {1,D} {3,S} {4,S} -3 [Cd,Ct,Cb,CO,CS] u0 {2,S} -4 H u0 {2,S} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Cs u0 {1,S} +4 CS u0 {2,S} """, kinetics = None, ) entry( - index = 877, - label = "Od_CO-CdH", + index = 910, + label = "Ct-De_Ct-H", group = """ -1 *1 O2d u0 {2,D} -2 *2 CO u0 {1,D} {3,S} {4,S} -3 Cd u0 {2,S} -4 H u0 {2,S} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 H u0 {2,S} """, kinetics = None, ) entry( - index = 877, - label = "Od_CO-CtH", + index = 911, + label = "Ct-Cb_Ct-H", group = """ -1 *1 O2d u0 {2,D} -2 *2 CO u0 {1,D} {3,S} {4,S} -3 Ct u0 {2,S} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Cb u0 {1,S} 4 H u0 {2,S} """, kinetics = None, ) entry( - index = 877, - label = "Od_CO-DeNd", - group = -""" -1 *1 O2d u0 {2,D} -2 *2 CO u0 {1,D} {3,S} {4,S} -3 [Cd,Ct,Cb,CO,CS] u0 {2,S} -4 [Cs,O2s,S2s] u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 877, - label = "Od_CO-CdCs", + index = 912, + label = "Ct-CO_Ct-H", group = """ -1 *1 O2d u0 {2,D} -2 *2 CO u0 {1,D} {3,S} {4,S} -3 Cd u0 {2,S} -4 Cs u0 {2,S} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 CO u0 {1,S} +4 H u0 {2,S} """, kinetics = None, ) entry( - index = 877, - label = "Od_CO-CtCs", + index = 913, + label = "Ct-Cd_Ct-H", group = """ -1 *1 O2d u0 {2,D} -2 *2 CO u0 {1,D} {3,S} {4,S} -3 Ct u0 {2,S} -4 Cs u0 {2,S} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Cd u0 {1,S} {5,D} +4 H u0 {2,S} +5 C u0 {3,D} """, kinetics = None, ) entry( - index = 874, - label = "Od_Cdd", + index = 914, + label = "Ct-Ct_Ct-H", group = """ -1 *1 O2d u0 {2,D} -2 *2 C u0 {1,D} {3,D} -3 R!H u0 {2,D} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Ct u0 {1,S} {5,T} +4 H u0 {2,S} +5 Ct u0 {3,T} """, kinetics = None, ) entry( - index = 875, - label = "Od_Cdd-O2d", + index = 915, + label = "Ct-C=S_Ct-H", group = """ -1 *1 O2d u0 {2,D} -2 *2 C u0 {1,D} {3,D} -3 O u0 {2,D} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 CS u0 {1,S} +4 H u0 {2,S} """, kinetics = None, ) entry( - index = 311, - label = "Od_Nd", + index = 916, + label = "Ct-De_Ct-Cs", group = """ -1 *1 O2d u0 {2,D} -2 *2 N u0 {1,D} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 312, - label = "Od_N3d", + index = 917, + label = "Ct-Cb_Ct-Cs", group = """ -1 *1 O2d u0 {2,D} -2 *2 N3d u0 {1,D} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Cb u0 {1,S} +4 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 313, - label = "Od_N5dc", + index = 918, + label = "Ct-CO_Ct-Cs", group = """ -1 *1 O2d u0 {2,D} -2 *2 N5dc u0 {1,D} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 CO u0 {1,S} +4 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 314, - label = "Nd_R", - group = "OR{N1dc_R, N3d_R}", + index = 919, + label = "Ct-Cd_Ct-Cs", + group = +""" +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Cd u0 {1,S} +4 Cs u0 {2,S} +""", kinetics = None, ) entry( - index = 394, - label = "N1dc_R", + index = 920, + label = "Ct-Ct_Ct-Cs", group = """ -1 *1 N1dc u0 p2 {2,D} -2 *2 R!H u0 {1,D} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Ct u0 {1,S} {5,T} +4 Cs u0 {2,S} +5 C u0 {3,T} """, kinetics = None, ) entry( - index = 316, - label = "N3d_R", + index = 921, + label = "Ct-CS_Ct-Cs", group = """ -1 *1 N3d u0 {2,D} -2 *2 R!H u0 {1,D} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 CS u0 {1,S} +4 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 317, - label = "N3d_Cd", + index = 922, + label = "Ct-De_Ct-De", group = """ -1 *1 N3d u0 {2,D} -2 *2 [Cd,Cdd] u0 {1,D} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 318, - label = "N3d_Cds", + index = 923, + label = "Ct-Ct_Ct-Ct", group = """ -1 *1 N3d u0 {2,D} -2 *2 Cd u0 {1,D} {3,S} {4,S} -3 R u0 {2,S} -4 R u0 {2,S} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Ct u0 {1,S} +4 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 319, - label = "N3d-H_Cds", + index = 924, + label = "Ct-Cd_Ct-Ct", group = """ -1 *1 N3d u0 {2,D} {5,S} -2 *2 Cd u0 {1,D} {3,S} {4,S} -3 R u0 {2,S} -4 R u0 {2,S} -5 H u0 {1,S} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Cd u0 {1,S} {5,D} +4 Ct u0 {2,S} +5 C u0 {3,D} """, kinetics = None, ) entry( - index = 320, - label = "N3d-H_Cds-HH", + index = 925, + label = "Ct-Ct_Ct-Cd", group = """ -1 *1 N3d u0 {2,D} {5,S} -2 *2 Cd u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 H u0 {2,S} -5 H u0 {1,S} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Ct u0 {1,S} +4 Cd u0 {2,S} {5,D} +5 C u0 {4,D} """, kinetics = None, ) entry( - index = 321, - label = "N3d-H_Cds-NonDeH", + index = 926, + label = "Ct-Cd_Ct-Cd", group = """ -1 *1 N3d u0 {2,D} {5,S} -2 *2 Cd u0 {1,D} {3,S} {4,S} -3 [Cs,O2s,S2s,N3s,N5sc] u0 {2,S} -4 H u0 {2,S} -5 H u0 {1,S} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Cd u0 {1,S} {5,D} +4 Cd u0 {2,S} {6,D} +5 C u0 {3,D} +6 C u0 {4,D} """, kinetics = None, ) entry( - index = 322, - label = "N3d-H_Cds-NonDe2", + index = 927, + label = "Ct-Cd_Ct-Cd_cyc6", group = """ -1 *1 N3d u0 {2,D} {5,S} -2 *2 Cd u0 {1,D} {3,S} {4,S} -3 [Cs,O2s,S2s,N3s,N5sc] u0 {2,S} -4 [Cs,O2s,S2s,N3s,N5sc] u0 {2,S} -5 H u0 {1,S} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Cd u0 {1,S} {5,D} +4 Cd u0 {2,S} {6,D} +5 Cd u0 {3,D} {6,S} +6 Cd u0 {4,D} {5,S} """, kinetics = None, ) entry( - index = 323, - label = "N3d-NonDe_Cds", + index = 928, + label = "Ct-De_Ct-Cb", group = """ -1 *1 N3d u0 {2,D} {5,S} -2 *2 Cd u0 {1,D} {3,S} {4,S} -3 R!H u0 {2,S} -4 R!H u0 {2,S} -5 [Cs,N3s,N5sc,O2s,S2s] u0 {1,S} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 324, - label = "N3d-OneDe_Cds", + index = 929, + label = "Ct-Cd_Ct-Cb", group = """ -1 *1 N3d u0 {2,D} {5,S} -2 *2 Cd u0 {1,D} {3,S} {4,S} -3 R!H u0 {2,S} -4 R!H u0 {2,S} -5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Cd u0 {1,S} +4 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 325, - label = "N3d_Cdd", + index = 930, + label = "Ct-CdCdCb_Ct-Cb_cyc6", group = """ -1 *1 N3d u0 {2,D} -2 *2 Cdd u0 {1,D} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 Cd u0 {1,S} {5,D} +4 Cb u0 {2,S} {6,B} +5 Cd u0 {3,D} {6,S} +6 Cb u0 {4,B} {5,S} """, kinetics = None, ) entry( - index = 326, - label = "N3d_Od", + index = 931, + label = "Ct-Cb_Ct-Cd", group = """ -1 *1 N3d u0 {2,D} -2 *2 O2d u0 {1,D} +1 *1 Ct u0 {2,T} {4,S} +2 *2 Ct u0 {1,T} {3,S} +3 Cd u0 {2,S} +4 Cb u0 {1,S} """, kinetics = None, ) entry( - index = 327, - label = "N3d-H_Od", + index = 932, + label = "Ct-Cb_Ct-CdCdCb_cyc6", group = """ -1 *1 N3d u0 {2,D} {3,S} -2 *2 O2d u0 {1,D} -3 H u0 {1,S} +1 *2 Ct u0 {2,T} {3,S} +2 *1 Ct u0 {1,T} {4,S} +3 Cd u0 {1,S} {5,D} +4 Cb u0 {2,S} {6,B} +5 Cd u0 {3,D} {6,S} +6 Cb u0 {4,B} {5,S} """, kinetics = None, ) entry( - index = 328, - label = "N3d-NonDe_Od", + index = 933, + label = "Ct-Cb_Ct-CdCb_cyc5", group = """ -1 *1 N3d u0 {2,D} {3,S} -2 *2 O2d u0 {1,D} -3 [Cs,N3s,O2s,S2s] u0 {1,S} +1 *1 Ct u0 {2,T} {4,S} +2 *2 Ct u0 {1,T} {3,S} +3 Cd u0 {2,S} {5,S} +4 Cb u0 {1,S} {5,B} +5 Cb u0 {3,S} {4,B} """, kinetics = None, ) entry( - index = 329, - label = "N3d-OneDe_Od", + index = 934, + label = "Ct-O_Ct", group = """ -1 *1 N3d u0 {2,D} {3,S} -2 *2 O2d u0 {1,D} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} +3 O u0 {1,S} """, kinetics = None, ) entry( - index = 330, - label = "N3d_Nd", + index = 935, + label = "Ct-O_Ct-Cb", group = """ -1 *1 N3d u0 {2,D} -2 *2 N u0 {1,D} +1 *1 Ct u0 {2,T} {3,S} +2 *2 Ct u0 {1,T} {4,S} +3 O u0 {1,S} +4 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 330, - label = "N3d_N3d", + index = 936, + label = "Ct_Nt", group = """ -1 *1 N3d u0 {2,D} -2 *2 N3d u0 {1,D} +1 *1 Ct u0 {2,T} +2 *2 [N3t,N5tc] u0 {1,T} """, kinetics = None, ) entry( - index = 331, - label = "N3d-H_N3d", + index = 937, + label = "Ct_N3t", group = """ -1 *1 N3d u0 {2,D} {3,S} -2 *2 N3d u0 {1,D} -3 H u0 {1,S} +1 *1 Ct u0 {2,T} +2 *2 N3t u0 {1,T} """, kinetics = None, ) entry( - index = 332, - label = "N3d-H_N3d-H", + index = 938, + label = "Ct-H_N3t", group = """ -1 *1 N3d u0 {2,D} {3,S} -2 *2 N3d u0 {1,D} {4,S} +1 *1 Ct u0 {2,T} {3,S} +2 *2 N3t u0 {1,T} 3 H u0 {1,S} -4 H u0 {2,S} """, kinetics = None, ) entry( - index = 333, - label = "N3d-H_N3d-NonDe", + index = 939, + label = "Ct-NonDe_N3t", group = """ -1 *1 N3d u0 {2,D} {3,S} -2 *2 N3d u0 {1,D} {4,S} -3 H u0 {1,S} -4 [Cs,N3s,O2s,S2s] u0 {2,S} +1 *1 Ct u0 {2,T} {3,S} +2 *2 N3t u0 {1,T} +3 [Cs,N3s,N5sc,O2s,S2s] u0 {1,S} """, kinetics = None, ) entry( - index = 334, - label = "N3d-H_N3d-OneDe", + index = 940, + label = "Ct-OneDe_N3t", group = """ -1 *1 N3d u0 {2,D} {3,S} -2 *2 N3d u0 {1,D} {4,S} -3 H u0 {1,S} -4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 Ct u0 {2,T} {3,S} +2 *2 N3t u0 {1,T} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} """, kinetics = None, ) entry( - index = 335, - label = "N3d-NonDe_N3d", + index = 941, + label = "Ct_N5t", group = """ -1 *1 N3d u0 {2,D} {3,S} -2 *2 N3d u0 {1,D} -3 [Cs,N3s,O2s,S2s] u0 {1,S} +1 *1 Ct u0 {2,T} +2 *2 N5tc u0 {1,T} """, kinetics = None, ) entry( - index = 336, - label = "N3d-OneDe_N3d", + index = 942, + label = "Od_R", group = """ -1 *1 N3d u0 {2,D} {3,S} -2 *2 N3d u0 {1,D} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +1 *1 O2d u0 {2,D} +2 *2 R!H u0 {1,D} """, kinetics = None, ) entry( - index = 337, - label = "N3d_N5dc", + index = 943, + label = "Od_CO", group = """ -1 *1 N3d u0 {2,D} -2 *2 [N5dc,N5tc] u0 {1,D} +1 *1 O2d u0 {2,D} +2 *2 C u0 {1,D} {3,S} {4,S} +3 R u0 {2,S} +4 R u0 {2,S} """, kinetics = None, ) entry( - index = 314, - label = "Nt_R", - group = "OR{N3t_R, N5t_R}", + index = 944, + label = "Od_CO-HH", + group = +""" +1 *1 O2d u0 {2,D} +2 *2 CO u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 H u0 {2,S} +""", kinetics = None, ) entry( - index = 338, - label = "N3t_R", + index = 945, + label = "Od_CO-NdH", group = """ -1 *1 N3t u0 {2,T} -2 *2 R!H u0 {1,T} +1 *1 O2d u0 {2,D} +2 *2 CO u0 {1,D} {3,S} {4,S} +3 [Cs,O2s,S2s] u0 {2,S} +4 H u0 {2,S} """, kinetics = None, ) entry( - index = 339, - label = "N3t_Ct", + index = 946, + label = "Od_CO-CsH", group = """ -1 *1 N3t u0 {2,T} -2 *2 Ct u0 {1,T} +1 *1 O2d u0 {2,D} +2 *2 CO u0 {1,D} {3,S} {4,S} +3 Cs u0 {2,S} +4 H u0 {2,S} """, kinetics = None, ) entry( - index = 339, - label = "N3t_Ct-H", + index = 947, + label = "Od_CO-NdNd", group = """ -1 *1 N3t u0 {2,T} -2 *2 Ct u0 {1,T} {3,S} -3 H u0 {2,S} +1 *1 O2d u0 {2,D} +2 *2 CO u0 {1,D} {3,S} {4,S} +3 [Cs,O2s,S2s] u0 {2,S} +4 [Cs,O2s,S2s] u0 {2,S} """, kinetics = None, ) entry( - index = 340, - label = "N3t_Ct-NonDe", + index = 948, + label = "Od_CO-CsCs", group = """ -1 *1 N3t u0 {2,T} -2 *2 Ct u0 {1,T} {3,S} -3 [Cs,N3s,N5sc,O2s,S2s] u0 {2,S} +1 *1 O2d u0 {2,D} +2 *2 CO u0 {1,D} {3,S} {4,S} +3 Cs u0 {2,S} +4 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 341, - label = "N3t_Ct-OneDe", + index = 949, + label = "Od_CO-DeH", group = """ -1 *1 N3t u0 {2,T} -2 *2 Ct u0 {1,T} {3,S} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 O2d u0 {2,D} +2 *2 CO u0 {1,D} {3,S} {4,S} +3 [Cd,Ct,Cb,CO,CS] u0 {2,S} +4 H u0 {2,S} """, kinetics = None, ) entry( - index = 342, - label = "N3t_N3t", + index = 950, + label = "Od_CO-CdH", group = """ -1 *1 N3t u0 {2,T} -2 *2 N3t u0 {1,T} +1 *1 O2d u0 {2,D} +2 *2 CO u0 {1,D} {3,S} {4,S} +3 Cd u0 {2,S} +4 H u0 {2,S} """, kinetics = None, ) entry( - index = 343, - label = "N5t_R", + index = 951, + label = "Od_CO-CtH", group = """ -1 *1 N5tc u0 {2,T} -2 *2 R!H u0 {1,T} +1 *1 O2d u0 {2,D} +2 *2 CO u0 {1,D} {3,S} {4,S} +3 Ct u0 {2,S} +4 H u0 {2,S} """, kinetics = None, ) entry( - index = 878, - label = "Sd_R", + index = 952, + label = "Od_CO-DeNd", group = """ -1 *1 S u0 px {2,D} -2 *2 R!H u0 {1,D} +1 *1 O2d u0 {2,D} +2 *2 CO u0 {1,D} {3,S} {4,S} +3 [Cd,Ct,Cb,CO,CS] u0 {2,S} +4 [Cs,O2s,S2s] u0 {2,S} """, kinetics = None, ) entry( - index = 879, - label = "Sd_Cdd", + index = 953, + label = "Od_CO-CdCs", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 Cdd u0 {1,D} {3,D} -3 R!H u0 {2,D} +1 *1 O2d u0 {2,D} +2 *2 CO u0 {1,D} {3,S} {4,S} +3 Cd u0 {2,S} +4 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 880, - label = "Sd_Cdd-S2d", + index = 954, + label = "Od_CO-CtCs", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 Cdd u0 {1,D} {3,D} -3 S2d u0 p2 {2,D} +1 *1 O2d u0 {2,D} +2 *2 CO u0 {1,D} {3,S} {4,S} +3 Ct u0 {2,S} +4 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 881, - label = "Sd_Cd", + index = 955, + label = "Od_Cdd", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 R u0 {2,S} -4 R u0 {2,S} +1 *1 O2d u0 {2,D} +2 *2 C u0 {1,D} {3,D} +3 R!H u0 {2,D} """, kinetics = None, ) entry( - index = 882, - label = "Sd_Cds-HH", + index = 956, + label = "Od_Cdd-O2d", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 H u0 {2,S} -4 H u0 {2,S} +1 *1 O2d u0 {2,D} +2 *2 C u0 {1,D} {3,D} +3 O u0 {2,D} """, kinetics = None, ) entry( - index = 883, - label = "Sd_Cds-CsH", + index = 957, + label = "Od_Nd", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 Cs u0 {2,S} -4 H u0 {2,S} +1 *1 O2d u0 {2,D} +2 *2 N u0 {1,D} """, kinetics = None, ) entry( - index = 884, - label = "Sd_Cds-OsH", + index = 958, + label = "Od_N3d", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 O2s u0 {2,S} -4 H u0 {2,S} +1 *1 O2d u0 {2,D} +2 *2 N3d u0 {1,D} """, kinetics = None, ) entry( - index = 885, - label = "Sd_Cds-OsCs", + index = 959, + label = "Od_N5dc", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 O2s u0 {2,S} -4 Cs u0 {2,S} +1 *1 O2d u0 {2,D} +2 *2 N5dc u0 {1,D} """, kinetics = None, ) entry( - index = 886, - label = "Sd_Cds-CsCs", - group = -""" -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 Cs u0 {2,S} -4 Cs u0 {2,S} -""", + index = 960, + label = "Nd_R", + group = "OR{N1dc_R, N3d_R}", kinetics = None, ) entry( - index = 887, - label = "Sd_Cds-OneDeH", + index = 961, + label = "N1dc_R", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -4 H u0 {2,S} +1 *1 N1dc u0 p2 {2,D} +2 *2 R!H u0 {1,D} """, kinetics = None, ) entry( - index = 888, - label = "Sd_Cds-CtH", + index = 962, + label = "N3d_R", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 Ct u0 {2,S} -4 H u0 {2,S} +1 *1 N3d u0 {2,D} +2 *2 R!H u0 {1,D} """, kinetics = None, ) entry( - index = 889, - label = "Sd_Cds-CbH", + index = 963, + label = "N3d_Cd", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 Cb u0 {2,S} -4 H u0 {2,S} +1 *1 N3d u0 {2,D} +2 *2 [Cd,Cdd] u0 {1,D} """, kinetics = None, ) entry( - index = 890, - label = "Sd_Cds-COH", + index = 964, + label = "N3d_Cds", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 CO u0 {2,S} -4 H u0 {2,S} +1 *1 N3d u0 {2,D} +2 *2 Cd u0 {1,D} {3,S} {4,S} +3 R u0 {2,S} +4 R u0 {2,S} """, kinetics = None, ) entry( - index = 891, - label = "Sd_Cds-CdH", + index = 965, + label = "N3d-H_Cds", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 Cd u0 {2,S} {5,D} -4 H u0 {2,S} -5 C u0 {3,D} +1 *1 N3d u0 {2,D} {5,S} +2 *2 Cd u0 {1,D} {3,S} {4,S} +3 R u0 {2,S} +4 R u0 {2,S} +5 H u0 {1,S} """, kinetics = None, ) entry( - index = 892, - label = "Sd_Cds-C=SH", + index = 966, + label = "N3d-H_Cds-HH", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 CS u0 {2,S} -4 H u0 {2,S} +1 *1 N3d u0 {2,D} {5,S} +2 *2 Cd u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 H u0 {2,S} +5 H u0 {1,S} """, kinetics = None, ) entry( - index = 893, - label = "Sd_Cds-OneDeCs", + index = 967, + label = "N3d-H_Cds-NonDeH", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -4 Cs u0 {2,S} +1 *1 N3d u0 {2,D} {5,S} +2 *2 Cd u0 {1,D} {3,S} {4,S} +3 [Cs,O2s,S2s,N3s,N5sc] u0 {2,S} +4 H u0 {2,S} +5 H u0 {1,S} """, kinetics = None, ) entry( - index = 894, - label = "Sd_Cds-CtCs", + index = 968, + label = "N3d-H_Cds-NonDe2", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 Ct u0 {2,S} -4 Cs u0 {2,S} +1 *1 N3d u0 {2,D} {5,S} +2 *2 Cd u0 {1,D} {3,S} {4,S} +3 [Cs,O2s,S2s,N3s,N5sc] u0 {2,S} +4 [Cs,O2s,S2s,N3s,N5sc] u0 {2,S} +5 H u0 {1,S} """, kinetics = None, ) entry( - index = 895, - label = "Sd_Cds-CbCs", + index = 969, + label = "N3d-NonDe_Cds", group = -""" -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 Cb u0 {2,S} -4 Cs u0 {2,S} +""" +1 *1 N3d u0 {2,D} {5,S} +2 *2 Cd u0 {1,D} {3,S} {4,S} +3 R!H u0 {2,S} +4 R!H u0 {2,S} +5 [Cs,N3s,N5sc,O2s,S2s] u0 {1,S} """, kinetics = None, ) entry( - index = 896, - label = "Sd_Cds-COCs", + index = 970, + label = "N3d-OneDe_Cds", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 CO u0 {2,S} -4 Cs u0 {2,S} +1 *1 N3d u0 {2,D} {5,S} +2 *2 Cd u0 {1,D} {3,S} {4,S} +3 R!H u0 {2,S} +4 R!H u0 {2,S} +5 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} """, kinetics = None, ) entry( - index = 897, - label = "Sd_Cds-CdCs", + index = 971, + label = "N3d_Cdd", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 Cd u0 {2,S} {5,D} -4 Cs u0 {2,S} -5 C u0 {3,D} +1 *1 N3d u0 {2,D} +2 *2 Cdd u0 {1,D} """, kinetics = None, ) entry( - index = 898, - label = "Sd_Cds-C=SCs", + index = 972, + label = "N3d_Od", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 CS u0 {2,S} -4 Cs u0 {2,S} +1 *1 N3d u0 {2,D} +2 *2 O2d u0 {1,D} """, kinetics = None, ) entry( - index = 899, - label = "Sd_Cds-TwoDe", + index = 973, + label = "N3d-H_Od", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} -4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +1 *1 N3d u0 {2,D} {3,S} +2 *2 O2d u0 {1,D} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 900, - label = "Sd_Cds-CtCt", + index = 974, + label = "N3d-NonDe_Od", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 Ct u0 {2,S} -4 Ct u0 {2,S} +1 *1 N3d u0 {2,D} {3,S} +2 *2 O2d u0 {1,D} +3 [Cs,N3s,O2s,S2s] u0 {1,S} """, kinetics = None, ) entry( - index = 901, - label = "Sd_Cds-CtCb", + index = 975, + label = "N3d-OneDe_Od", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 Ct u0 {2,S} -4 Cb u0 {2,S} +1 *1 N3d u0 {2,D} {3,S} +2 *2 O2d u0 {1,D} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} """, kinetics = None, ) entry( - index = 902, - label = "Sd_Cds-CtCO", + index = 976, + label = "N3d_Nd", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 Ct u0 {2,S} -4 CO u0 {2,S} +1 *1 N3d u0 {2,D} +2 *2 N u0 {1,D} """, kinetics = None, ) entry( - index = 903, - label = "Sd_Cds-CbCb", + index = 977, + label = "N3d_N3d", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 Cb u0 {2,S} -4 Cb u0 {2,S} +1 *1 N3d u0 {2,D} +2 *2 N3d u0 {1,D} """, kinetics = None, ) entry( - index = 904, - label = "Sd_Cds-CbCO", + index = 978, + label = "N3d-H_N3d", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 Cb u0 {2,S} -4 CO u0 {2,S} +1 *1 N3d u0 {2,D} {3,S} +2 *2 N3d u0 {1,D} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 905, - label = "Sd_Cds-COCO", + index = 979, + label = "N3d-H_N3d-H", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 CO u0 {2,S} -4 CO u0 {2,S} +1 *1 N3d u0 {2,D} {3,S} +2 *2 N3d u0 {1,D} {4,S} +3 H u0 {1,S} +4 H u0 {2,S} """, kinetics = None, ) entry( - index = 906, - label = "Sd_Cds-CdCt", + index = 980, + label = "N3d-H_N3d-NonDe", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 Cd u0 {2,S} {5,D} -4 Ct u0 {2,S} -5 C u0 {3,D} +1 *1 N3d u0 {2,D} {3,S} +2 *2 N3d u0 {1,D} {4,S} +3 H u0 {1,S} +4 [Cs,N3s,O2s,S2s] u0 {2,S} """, kinetics = None, ) entry( - index = 907, - label = "Sd_Cds-CdCb", + index = 981, + label = "N3d-H_N3d-OneDe", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 Cd u0 {2,S} {5,D} -4 Cb u0 {2,S} -5 C u0 {3,D} +1 *1 N3d u0 {2,D} {3,S} +2 *2 N3d u0 {1,D} {4,S} +3 H u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 908, - label = "Sd_Cds-CdCO", + index = 982, + label = "N3d-NonDe_N3d", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 Cd u0 {2,S} {5,D} -4 CO u0 {2,S} -5 C u0 {3,D} +1 *1 N3d u0 {2,D} {3,S} +2 *2 N3d u0 {1,D} +3 [Cs,N3s,O2s,S2s] u0 {1,S} """, kinetics = None, ) entry( - index = 909, - label = "Sd_Cds-CtC=S", + index = 983, + label = "N3d-OneDe_N3d", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 Ct u0 {2,S} -4 CS u0 {2,S} +1 *1 N3d u0 {2,D} {3,S} +2 *2 N3d u0 {1,D} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} """, kinetics = None, ) entry( - index = 910, - label = "Sd_Cds-CbC=S", + index = 984, + label = "N3d_N5dc", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 Cb u0 {2,S} -4 CS u0 {2,S} +1 *1 N3d u0 {2,D} +2 *2 [N5dc,N5tc] u0 {1,D} """, kinetics = None, ) entry( - index = 911, - label = "Sd_Cds-COC=S", + index = 985, + label = "Nt_R", + group = "OR{N3t_R, N5t_R}", + kinetics = None, +) + +entry( + index = 986, + label = "N3t_R", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 CO u0 {2,S} -4 CS u0 {2,S} +1 *1 N3t u0 {2,T} +2 *2 R!H u0 {1,T} """, kinetics = None, ) entry( - index = 912, - label = "Sd_Cds-CdCd", + index = 987, + label = "N3t_Ct", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 Cd u0 {2,S} {5,D} -4 Cd u0 {2,S} {6,D} -5 C u0 {3,D} -6 C u0 {4,D} +1 *1 N3t u0 {2,T} +2 *2 Ct u0 {1,T} """, kinetics = None, ) entry( - index = 913, - label = "Sd_Cds-CdC=S", + index = 988, + label = "N3t_Ct-H", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 Cd u0 {2,S} {5,D} -4 CS u0 {2,S} -5 C u0 {3,D} +1 *1 N3t u0 {2,T} +2 *2 Ct u0 {1,T} {3,S} +3 H u0 {2,S} """, kinetics = None, ) entry( - index = 914, - label = "Sd_Cds-C=SC=S", + index = 989, + label = "N3t_Ct-NonDe", group = """ -1 *1 S2d u0 p2 {2,D} -2 *2 CS u0 {1,D} {3,S} {4,S} -3 CS u0 {2,S} -4 CS u0 {2,S} +1 *1 N3t u0 {2,T} +2 *2 Ct u0 {1,T} {3,S} +3 [Cs,N3s,N5sc,O2s,S2s] u0 {2,S} """, kinetics = None, ) entry( - index = 915, - label = "HJ", + index = 990, + label = "N3t_Ct-OneDe", group = """ -1 *3 H u1 +1 *1 N3t u0 {2,T} +2 *2 Ct u0 {1,T} {3,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 916, - label = "CJ", + index = 991, + label = "N3t_N3t", group = """ -1 *3 C u1 p0 +1 *1 N3t u0 {2,T} +2 *2 N3t u0 {1,T} """, kinetics = None, ) entry( - index = 917, - label = "CbJ", + index = 992, + label = "N5t_R", group = """ -1 *3 Cb u1 p0 +1 *1 N5tc u0 {2,T} +2 *2 R!H u0 {1,T} """, kinetics = None, ) entry( - index = 918, - label = "CtJ", + index = 993, + label = "Sd_R", group = """ -1 *3 Ct u1 p0 {2,T} -2 R!H u0 {1,T} +1 *1 S u0 {2,D} +2 *2 R!H u0 {1,D} """, kinetics = None, ) entry( - index = 355, - label = "CtJ_Ct", + index = 994, + label = "Sd_Cdd", group = """ -1 *3 Ct u1 p0 {2,T} -2 Ct u0 {1,T} +1 *1 S2d u0 p2 {2,D} +2 *2 Cdd u0 {1,D} {3,D} +3 R!H u0 {2,D} """, kinetics = None, ) entry( - index = 356, - label = "CtJ_N3t", + index = 995, + label = "Sd_Cdd-S2d", group = """ -1 *3 Ct u1 p0 {2,T} -2 N3t u0 {1,T} +1 *1 S2d u0 p2 {2,D} +2 *2 Cdd u0 {1,D} {3,D} +3 S2d u0 p2 {2,D} """, kinetics = None, ) entry( - index = 919, - label = "C2b", + index = 996, + label = "Sd_Cd", group = """ -1 *3 C u1 p0 {2,T} -2 C u1 {1,T} +1 *1 S2d u0 p2 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 R u0 {2,S} +4 R u0 {2,S} """, kinetics = None, ) entry( - index = 920, - label = "C=SJ", + index = 997, + label = "Sd_Cds-HH", group = """ -1 *3 CS u1 p0 {2,S} -2 R u0 {1,S} +1 *1 S2d u0 p2 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 H u0 {2,S} """, kinetics = None, ) entry( - index = 921, - label = "C=SJ-H", + index = 998, + label = "Sd_Cds-CsH", group = """ -1 *3 CS u1 p0 {2,S} -2 H u0 {1,S} +1 *1 S2d u0 p2 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 Cs u0 {2,S} +4 H u0 {2,S} """, kinetics = None, ) entry( - index = 922, - label = "C=SJ-Cs", + index = 999, + label = "Sd_Cds-OsH", group = """ -1 *3 CS u1 p0 {2,S} -2 Cs u0 {1,S} +1 *1 S2d u0 p2 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 O2s u0 {2,S} +4 H u0 {2,S} """, kinetics = None, ) entry( - index = 923, - label = "C=SJ-Ct", + index = 1000, + label = "Sd_Cds-OsCs", group = """ -1 *3 CS u1 p0 {2,S} -2 Ct u0 {1,S} +1 *1 S2d u0 p2 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 O2s u0 {2,S} +4 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 924, - label = "C=SJ-Cb", + index = 1001, + label = "Sd_Cds-CsCs", group = """ -1 *3 CS u1 p0 {2,S} -2 Cb u0 {1,S} +1 *1 S2d u0 p2 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 Cs u0 {2,S} +4 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 925, - label = "C=SJ-CO", + index = 1002, + label = "Sd_Cds-OneDeH", group = """ -1 *3 CS u1 p0 {2,S} -2 CO u0 {1,S} +1 *1 S2d u0 p2 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +4 H u0 {2,S} """, kinetics = None, ) entry( - index = 926, - label = "C=SJ-O2s", + index = 1003, + label = "Sd_Cds-CtH", group = """ -1 *3 CS u1 p0 {2,S} -2 O2s u0 {1,S} +1 *1 S2d u0 p2 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 Ct u0 {2,S} +4 H u0 {2,S} """, kinetics = None, ) entry( - index = 927, - label = "C=SJ-S2s", + index = 1004, + label = "Sd_Cds-CbH", group = """ -1 *3 CS u1 p0 {2,S} -2 S2s u0 {1,S} +1 *1 S2d u0 p2 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 Cb u0 {2,S} +4 H u0 {2,S} """, kinetics = None, ) entry( - index = 928, - label = "C=SJ-Cd", + index = 1005, + label = "Sd_Cds-COH", group = """ -1 *3 CS u1 p0 {2,S} -2 Cd u0 {1,S} {3,D} -3 C u0 {2,D} +1 *1 S2d u0 p2 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 CO u0 {2,S} +4 H u0 {2,S} """, kinetics = None, ) entry( - index = 929, - label = "C=SJ-C=S", + index = 1006, + label = "Sd_Cds-CdH", group = """ -1 *3 CS u1 p0 {2,S} -2 CS u0 {1,S} +1 *1 S2d u0 p2 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 Cd u0 {2,S} {5,D} +4 H u0 {2,S} +5 C u0 {3,D} """, kinetics = None, ) entry( - index = 930, - label = "CO_rad", + index = 1007, + label = "Sd_Cds-C=SH", group = """ -1 *3 C u1 p0 {2,D} {3,S} -2 O u0 {1,D} -3 R u0 {1,S} +1 *1 S2d u0 p2 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 CS u0 {2,S} +4 H u0 {2,S} """, kinetics = None, ) entry( - index = 931, - label = "CO_pri_rad", + index = 1008, + label = "Sd_Cds-OneDeCs", group = """ -1 *3 C u1 p0 {2,D} {3,S} -2 O u0 {1,D} -3 H u0 {1,S} +1 *1 S2d u0 p2 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +4 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 932, - label = "CO_sec_rad", + index = 1009, + label = "Sd_Cds-CtCs", group = """ -1 *3 C u1 p0 {2,D} {3,S} -2 O u0 {1,D} -3 R!H u0 {1,S} +1 *1 S2d u0 p2 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 Ct u0 {2,S} +4 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 933, - label = "CO_rad/NonDe", + index = 1010, + label = "Sd_Cds-CbCs", group = """ -1 *3 C u1 p0 {2,D} {3,S} -2 O u0 {1,D} -3 [Cs,S2s,N3s,N5sc,O2s] u0 {1,S} +1 *1 S2d u0 p2 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 Cb u0 {2,S} +4 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 934, - label = "CO_rad/OneDe", + index = 1011, + label = "Sd_Cds-COCs", group = """ -1 *3 C u1 p0 {2,D} {3,S} -2 O u0 {1,D} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +1 *1 S2d u0 p2 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 CO u0 {2,S} +4 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 935, - label = "CsJ", + index = 1012, + label = "Sd_Cds-CdCs", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 R u0 {1,S} -3 R u0 {1,S} -4 R u0 {1,S} +1 *1 S2d u0 p2 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 Cd u0 {2,S} {5,D} +4 Cs u0 {2,S} +5 C u0 {3,D} """, kinetics = None, ) entry( - index = 936, - label = "CsJ-HHH", + index = 1013, + label = "Sd_Cds-C=SCs", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +1 *1 S2d u0 p2 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 CS u0 {2,S} +4 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 937, - label = "CsJ-CsHH", + index = 1014, + label = "Sd_Cds-TwoDe", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +1 *1 S2d u0 p2 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {2,S} """, kinetics = None, ) entry( - index = 938, - label = "CsJ-CsCsH", + index = 1015, + label = "Sd_Cds-CtCt", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +1 *1 S2d u0 p2 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 Ct u0 {2,S} +4 Ct u0 {2,S} """, kinetics = None, ) entry( - index = 939, - label = "CsJ-CsCsCs", + index = 1016, + label = "Sd_Cds-CtCb", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 *1 S2d u0 p2 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 Ct u0 {2,S} +4 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 940, - label = "CsJ-OsHH", + index = 1017, + label = "Sd_Cds-CtCO", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 O2s u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +1 *1 S2d u0 p2 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 Ct u0 {2,S} +4 CO u0 {2,S} """, kinetics = None, ) entry( - index = 941, - label = "CsJ-OsCsH", + index = 1018, + label = "Sd_Cds-CbCb", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 O2s u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +1 *1 S2d u0 p2 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 Cb u0 {2,S} +4 Cb u0 {2,S} """, kinetics = None, ) entry( - index = 942, - label = "CsJ-OsCsCs", + index = 1019, + label = "Sd_Cds-CbCO", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 O2s u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 *1 S2d u0 p2 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 Cb u0 {2,S} +4 CO u0 {2,S} """, kinetics = None, ) entry( - index = 943, - label = "CsJ-OsOsH", + index = 1020, + label = "Sd_Cds-COCO", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 O2s u0 {1,S} -3 O2s u0 {1,S} -4 H u0 {1,S} +1 *1 S2d u0 p2 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 CO u0 {2,S} +4 CO u0 {2,S} """, kinetics = None, ) entry( - index = 944, - label = "CsJ-OsOsCs", + index = 1021, + label = "Sd_Cds-CdCt", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 O2s u0 {1,S} -3 O2s u0 {1,S} -4 Cs u0 {1,S} +1 *1 S2d u0 p2 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 Cd u0 {2,S} {5,D} +4 Ct u0 {2,S} +5 C u0 {3,D} """, kinetics = None, ) entry( - index = 945, - label = "CsJ-OsOsOs", + index = 1022, + label = "Sd_Cds-CdCb", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 O2s u0 {1,S} -3 O2s u0 {1,S} -4 O2s u0 {1,S} +1 *1 S2d u0 p2 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 Cd u0 {2,S} {5,D} +4 Cb u0 {2,S} +5 C u0 {3,D} """, kinetics = None, ) entry( - index = 946, - label = "CsJ-SsHH", + index = 1023, + label = "Sd_Cds-CdCO", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 S2s u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +1 *1 S2d u0 p2 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 Cd u0 {2,S} {5,D} +4 CO u0 {2,S} +5 C u0 {3,D} """, kinetics = None, ) entry( - index = 947, - label = "CsJ-SsCsH", + index = 1024, + label = "Sd_Cds-CtC=S", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 S2s u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +1 *1 S2d u0 p2 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 Ct u0 {2,S} +4 CS u0 {2,S} """, kinetics = None, ) entry( - index = 948, - label = "CsJ-SsCsCs", + index = 1025, + label = "Sd_Cds-CbC=S", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 S2s u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 *1 S2d u0 p2 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 Cb u0 {2,S} +4 CS u0 {2,S} """, kinetics = None, ) entry( - index = 949, - label = "CsJ-SsSsH", + index = 1026, + label = "Sd_Cds-COC=S", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 S2s u0 {1,S} -3 S2s u0 {1,S} -4 H u0 {1,S} +1 *1 S2d u0 p2 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 CO u0 {2,S} +4 CS u0 {2,S} """, kinetics = None, ) entry( - index = 950, - label = "CsJ-SsSsCs", + index = 1027, + label = "Sd_Cds-CdCd", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 S2s u0 {1,S} -3 S2s u0 {1,S} -4 Cs u0 {1,S} +1 *1 S2d u0 p2 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 Cd u0 {2,S} {5,D} +4 Cd u0 {2,S} {6,D} +5 C u0 {3,D} +6 C u0 {4,D} """, kinetics = None, ) entry( - index = 951, - label = "CsJ-SsSsSs", + index = 1028, + label = "Sd_Cds-CdC=S", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 S2s u0 {1,S} -3 S2s u0 {1,S} -4 S2s u0 {1,S} +1 *1 S2d u0 p2 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 Cd u0 {2,S} {5,D} +4 CS u0 {2,S} +5 C u0 {3,D} """, kinetics = None, ) entry( - index = 361, - label = "CsJ-NsHH", + index = 1029, + label = "Sd_Cds-C=SC=S", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 H u0 {1,S} -4 [N3s,N5sc] u0 {1,S} +1 *1 S2d u0 p2 {2,D} +2 *2 CS u0 {1,D} {3,S} {4,S} +3 CS u0 {2,S} +4 CS u0 {2,S} """, kinetics = None, ) entry( - index = 362, - label = "CsJ-NsCsH", + index = 1030, + label = "HJ", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 [N3s,N5sc] u0 {1,S} -4 Cs u0 {1,S} +1 *3 H u1 """, kinetics = None, ) entry( - index = 952, - label = "CsJ-OneDe", - group = -""" -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -3 [H,Cs,O2s,S2s,N3s,N5sc] u0 {1,S} -4 [H,Cs,O2s,S2s,N3s,N5sc] u0 {1,S} -""", + index = 1031, + label = "Y_1centerquadrad", + group = "OR{C_quintet, C_triplet}", kinetics = None, ) entry( - index = 953, - label = "CsJ-OneDeHH", + index = 1032, + label = "C_quintet", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +1 *3 C u4 p0 """, kinetics = None, ) entry( - index = 954, - label = "CsJ-CtHH", + index = 1033, + label = "C_triplet", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +1 *3 C u2 p1 """, kinetics = None, ) entry( - index = 955, - label = "CsJ-CbHH", + index = 1034, + label = "Y_1centertrirad", + group = "OR{N_atom_quartet, N_atom_doublet, CH_quartet, CH_doublet}", + kinetics = None, +) + +entry( + index = 1035, + label = "N_atom_quartet", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cb u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +1 *3 N u3 p1 """, kinetics = None, ) entry( - index = 956, - label = "CsJ-COHH", + index = 1036, + label = "N_atom_doublet", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 CO u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +1 *3 N u1 p2 """, kinetics = None, ) entry( - index = 957, - label = "CsJ-CdHH", + index = 1037, + label = "CH_quartet", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 H u0 {1,S} -4 H u0 {1,S} -5 C u0 {2,D} +1 *3 Cs u3 p0 {2,S} +2 H u0 {1,S} """, kinetics = None, ) entry( - index = 958, - label = "CsJ-C=SHH", + index = 1038, + label = "CH_doublet", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 CS u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 p1 {2,S} +2 H u0 {1,S} """, kinetics = None, ) entry( - index = 959, - label = "CsJ-OneDeCsH", + index = 1039, + label = "Y_1centerbirad", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +1 *3 R!H u2 """, kinetics = None, ) entry( - index = 960, - label = "CsJ-CtCsH", + index = 1040, + label = "O_atom_triplet", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +1 *3 O u2 """, kinetics = None, ) -entry( - index = 961, - label = "CsJ-CbCsH", +entry( + index = 1041, + label = "SJJ", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cb u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +1 *3 S u2 """, kinetics = None, ) entry( - index = 962, - label = "CsJ-COCsH", + index = 1042, + label = "CH2_triplet", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 CO u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +1 *3 C u2 {2,S} {3,S} +2 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 963, - label = "CsJ-CdCsH", + index = 1043, + label = "CO_birad", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 C u0 {2,D} +1 *3 C u2 {2,D} +2 O2d u0 {1,D} """, kinetics = None, ) entry( - index = 964, - label = "CsJ-C=SCsH", + index = 1044, + label = "NH_triplet", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 CS u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +1 *3 N3s u2 {2,S} +2 H u0 {1,S} """, kinetics = None, ) entry( - index = 965, - label = "CsJ-OneDeOsH", + index = 1045, + label = "CJ", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -3 O2s u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 p0 """, kinetics = None, ) entry( - index = 966, - label = "CsJ-OneDeSsH", + index = 1046, + label = "CbJ", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -3 S2s u0 {1,S} -4 H u0 {1,S} +1 *3 Cb u1 p0 """, kinetics = None, ) entry( - index = 967, - label = "CsJ-OneDeCsCs", + index = 1047, + label = "CtJ", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 *3 Ct u1 p0 {2,T} +2 R!H u0 {1,T} """, kinetics = None, ) entry( - index = 968, - label = "CsJ-CtCsCs", + index = 1048, + label = "CtJ_Ct", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 *3 Ct u1 p0 {2,T} +2 Ct u0 {1,T} """, kinetics = None, ) entry( - index = 969, - label = "CsJ-CbCsCs", + index = 1049, + label = "CtJ_N3t", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cb u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 *3 Ct u1 p0 {2,T} +2 N3t u0 {1,T} """, kinetics = None, ) entry( - index = 970, - label = "CsJ-COCsCs", + index = 1050, + label = "C2b", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 CO u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 p0 {2,T} +2 C u1 {1,T} """, kinetics = None, ) entry( - index = 971, - label = "CsJ-CdCsCs", + index = 1051, + label = "C=SJ", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 C u0 {2,D} +1 *3 CS u1 p0 {2,S} +2 R u0 {1,S} """, kinetics = None, ) entry( - index = 972, - label = "CsJ-C=SCsCs", + index = 1052, + label = "C=SJ-H", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 CS u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 *3 CS u1 p0 {2,S} +2 H u0 {1,S} """, kinetics = None, ) entry( - index = 973, - label = "CsJ-OneDeOsCs", + index = 1053, + label = "C=SJ-Cs", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -3 O2s u0 {1,S} -4 Cs u0 {1,S} +1 *3 CS u1 p0 {2,S} +2 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 974, - label = "CsJ-OneDeSsCs", + index = 1054, + label = "C=SJ-Ct", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -3 S2s u0 {1,S} -4 Cs u0 {1,S} +1 *3 CS u1 p0 {2,S} +2 Ct u0 {1,S} """, kinetics = None, ) entry( - index = 975, - label = "CsJ-OneDeOsOs", + index = 1055, + label = "C=SJ-Cb", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -3 O2s u0 {1,S} -4 O2s u0 {1,S} +1 *3 CS u1 p0 {2,S} +2 Cb u0 {1,S} """, kinetics = None, ) entry( - index = 976, - label = "CsJ-OneDeOsSs", + index = 1056, + label = "C=SJ-CO", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -3 O2s u0 {1,S} -4 S2s u0 {1,S} +1 *3 CS u1 p0 {2,S} +2 CO u0 {1,S} """, kinetics = None, ) entry( - index = 977, - label = "CsJ-OneDeSsSs", + index = 1057, + label = "C=SJ-O2s", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -3 S2s u0 {1,S} -4 S2s u0 {1,S} +1 *3 CS u1 p0 {2,S} +2 O2s u0 {1,S} """, kinetics = None, ) entry( - index = 363, - label = "CsJ-OneDeNsH", + index = 1058, + label = "C=SJ-S2s", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -4 [N3s,N5sc] u0 {1,S} +1 *3 CS u1 p0 {2,S} +2 S2s u0 {1,S} """, kinetics = None, ) entry( - index = 394, - label = "CsJ-OneDeNsCs", + index = 1059, + label = "C=SJ-Cd", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -3 Cs u0 {1,S} -4 [N3s,N5sc] u0 {1,S} +1 *3 CS u1 p0 {2,S} +2 Cd u0 {1,S} {3,D} +3 C u0 {2,D} """, kinetics = None, ) entry( - index = 978, - label = "CsJ-TwoDe", + index = 1060, + label = "C=SJ-C=S", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -4 [H,Cs,O2s,S2s] u0 {1,S} +1 *3 CS u1 p0 {2,S} +2 CS u0 {1,S} """, kinetics = None, ) entry( - index = 979, - label = "CsJ-TwoDeH", + index = 1061, + label = "CO_rad", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 p0 {2,D} {3,S} +2 O u0 {1,D} +3 R u0 {1,S} """, kinetics = None, ) entry( - index = 980, - label = "CsJ-CtCtH", + index = 1062, + label = "CO_pri_rad", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 Ct u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 p0 {2,D} {3,S} +2 O u0 {1,D} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 981, - label = "CsJ-CtCbH", + index = 1063, + label = "CO_sec_rad", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 Cb u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 p0 {2,D} {3,S} +2 O u0 {1,D} +3 R!H u0 {1,S} """, kinetics = None, ) entry( - index = 982, - label = "CsJ-CtCOH", + index = 1064, + label = "CO_rad/NonDe", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 CO u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 p0 {2,D} {3,S} +2 O u0 {1,D} +3 [Cs,S2s,N3s,N5sc,O2s] u0 {1,S} """, kinetics = None, ) entry( - index = 983, - label = "CsJ-CbCbH", + index = 1065, + label = "CO_rad/OneDe", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cb u0 {1,S} -3 Cb u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 p0 {2,D} {3,S} +2 O u0 {1,D} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} """, kinetics = None, ) entry( - index = 984, - label = "CsJ-CbCOH", + index = 1066, + label = "CsJ", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cb u0 {1,S} -3 CO u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 R u0 {1,S} +3 R u0 {1,S} +4 R u0 {1,S} """, kinetics = None, ) entry( - index = 985, - label = "CsJ-COCOH", + index = 1067, + label = "CsJ-HHH", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 CO u0 {1,S} -3 CO u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 986, - label = "CsJ-CdCtH", + index = 1068, + label = "CsJ-CsHH", group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 Ct u0 {1,S} -4 H u0 {1,S} -5 C u0 {2,D} +2 Cs u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 987, - label = "CsJ-CdCbH", + index = 1069, + label = "CsJ-CsCsH", group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cb u0 {1,S} -4 H u0 {1,S} -5 C u0 {2,D} +2 Cs u0 {1,S} +3 Cs u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 988, - label = "CsJ-CdCOH", + index = 1070, + label = "CsJ-CsCsCs", group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 CO u0 {1,S} -4 H u0 {1,S} -5 C u0 {2,D} +2 Cs u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 989, - label = "CsJ-CtC=SH", + index = 1071, + label = "CsJ-OsHH", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 CS u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 O2s u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 990, - label = "CsJ-CbC=SH", + index = 1072, + label = "CsJ-OsCsH", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cb u0 {1,S} -3 CS u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 O2s u0 {1,S} +3 Cs u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 991, - label = "CsJ-COC=SH", + index = 1073, + label = "CsJ-OsCsCs", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 CO u0 {1,S} -3 CS u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 O2s u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 992, - label = "CsJ-CdCdH", + index = 1074, + label = "CsJ-OsOsH", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 H u0 {1,S} -5 C u0 {2,D} -6 C u0 {3,D} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 O2s u0 {1,S} +3 O2s u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 993, - label = "CsJ-CdC=SH", + index = 1075, + label = "CsJ-OsOsCs", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 CS u0 {1,S} -4 H u0 {1,S} -5 C u0 {2,D} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 O2s u0 {1,S} +3 O2s u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 994, - label = "CsJ-C=SC=SH", + index = 1076, + label = "CsJ-OsOsOs", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 CS u0 {1,S} -3 CS u0 {1,S} -4 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 O2s u0 {1,S} +3 O2s u0 {1,S} +4 O2s u0 {1,S} """, kinetics = None, ) entry( - index = 995, - label = "CsJ-TwoDeCs", + index = 1077, + label = "CsJ-SsHH", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 S2s u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 996, - label = "CsJ-CtCtCs", + index = 1078, + label = "CsJ-SsCsH", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 Ct u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 S2s u0 {1,S} +3 Cs u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 997, - label = "CsJ-CtCbCs", + index = 1079, + label = "CsJ-SsCsCs", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 S2s u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 998, - label = "CsJ-CtCOCs", + index = 1080, + label = "CsJ-SsSsH", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 CO u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 S2s u0 {1,S} +3 S2s u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 999, - label = "CsJ-CbCbCs", + index = 1081, + label = "CsJ-SsSsCs", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cb u0 {1,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 S2s u0 {1,S} +3 S2s u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 1000, - label = "CsJ-CbCOCs", + index = 1082, + label = "CsJ-SsSsSs", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cb u0 {1,S} -3 CO u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 S2s u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} """, kinetics = None, ) entry( - index = 1001, - label = "CsJ-COCOCs", + index = 1083, + label = "CsJ-NsHH", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 CO u0 {1,S} -3 CO u0 {1,S} -4 Cs u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 [N3s,N5sc] u0 {1,S} """, kinetics = None, ) entry( - index = 1002, - label = "CsJ-CdCtCs", + index = 1084, + label = "CsJ-NsCsH", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 C u0 {2,D} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 [N3s,N5sc] u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 1003, - label = "CsJ-CdCbCs", + index = 1085, + label = "CsJ-OneDe", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 C u0 {2,D} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 [H,Cs,O2s,S2s,N3s,N5sc] u0 {1,S} +4 [H,Cs,O2s,S2s,N3s,N5sc] u0 {1,S} """, kinetics = None, ) entry( - index = 1004, - label = "CsJ-CdCOCs", + index = 1086, + label = "CsJ-OneDeHH", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 CO u0 {1,S} -4 Cs u0 {1,S} -5 C u0 {2,D} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 1005, - label = "CsJ-CtC=SCs", + index = 1087, + label = "CsJ-CtHH", group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Ct u0 {1,S} -3 CS u0 {1,S} -4 Cs u0 {1,S} +2 Ct u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 1006, - label = "CsJ-CbC=SCs", + index = 1088, + label = "CsJ-CbHH", group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cb u0 {1,S} -3 CS u0 {1,S} -4 Cs u0 {1,S} +2 Cb u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 1007, - label = "CsJ-COC=SCs", + index = 1089, + label = "CsJ-COHH", group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 CO u0 {1,S} -3 CS u0 {1,S} -4 Cs u0 {1,S} +2 CO u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 1008, - label = "CsJ-CdCdCs", + index = 1090, + label = "CsJ-CdHH", group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cs u0 {1,S} -5 C u0 {2,D} -6 C u0 {3,D} +2 Cd u0 {1,S} {5,D} +3 H u0 {1,S} +4 H u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 1009, - label = "CsJ-CdC=SCs", + index = 1091, + label = "CsJ-(CdC)HH", group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 CS u0 {1,S} -4 Cs u0 {1,S} -5 C u0 {2,D} +2 Cd u0 {1,S} {5,D} {6,S} +3 H u0 {1,S} +4 H u0 {1,S} +5 C u0 {2,D} +6 C u0 {2,S} """, kinetics = None, ) entry( - index = 1010, - label = "CsJ-C=SC=SCs", + index = 1092, + label = "CsJ-C=SHH", group = """ 1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 CS u0 {1,S} -3 CS u0 {1,S} -4 Cs u0 {1,S} +2 CS u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 1011, - label = "CsJ-TwoDeOs", + index = 1093, + label = "CsJ-OneDeCsH", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -4 O2s u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 Cs u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 1012, - label = "CsJ-TwoDeSs", + index = 1094, + label = "CsJ-CtCsH", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -4 S2s u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Ct u0 {1,S} +3 Cs u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 1013, - label = "CsJ-ThreeDe", + index = 1095, + label = "CsJ-CbCsH", group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cb u0 {1,S} +3 Cs u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 1014, - label = "CdsJ=Cdd", + index = 1096, + label = "CsJ-COCsH", group = """ -1 *3 C u1 p0 {2,D} {3,S} -2 C u0 {1,D} {4,D} -3 R u0 {1,S} -4 R!H u0 {2,D} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 CO u0 {1,S} +3 Cs u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 1015, - label = "CdsJ", + index = 1097, + label = "CsJ-CdCsH", group = """ -1 *3 C u1 p0 {2,D} {3,S} -2 C u0 {1,D} {4,S} {5,S} -3 R u0 {1,S} -4 R u0 {2,S} -5 R u0 {2,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 Cs u0 {1,S} +4 H u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 1016, - label = "CdsJ-H", + index = 1098, + label = "CsJ-C=SCsH", group = """ -1 *3 C u1 p0 {2,D} {3,S} -2 C u0 {1,D} {4,S} {5,S} -3 H u0 {1,S} -4 R u0 {2,S} -5 R u0 {2,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 CS u0 {1,S} +3 Cs u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 1017, - label = "CdsJ-Cs", + index = 1099, + label = "CsJ-OneDeOsH", group = """ -1 *3 C u1 p0 {2,D} {3,S} -2 C u0 {1,D} {4,S} {5,S} -3 Cs u0 {1,S} -4 R u0 {2,S} -5 R u0 {2,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 O2s u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 1018, - label = "CdsJ-Ct", + index = 1100, + label = "CsJ-OneDeSsH", group = """ -1 *3 C u1 p0 {2,D} {3,S} -2 C u0 {1,D} {4,S} {5,S} -3 Ct u0 {1,S} -4 R u0 {2,S} -5 R u0 {2,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 S2s u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 1019, - label = "CdsJ-Cb", + index = 1101, + label = "CsJ-OneDeCsCs", group = """ -1 *3 C u1 p0 {2,D} {3,S} -2 C u0 {1,D} {4,S} {5,S} -3 Cb u0 {1,S} -4 R u0 {2,S} -5 R u0 {2,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 1020, - label = "CdsJ-CO", + index = 1102, + label = "CsJ-CtCsCs", group = """ -1 *3 C u1 p0 {2,D} {3,S} -2 C u0 {1,D} {4,S} {5,S} -3 CO u0 {1,S} -4 R u0 {2,S} -5 R u0 {2,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Ct u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 1021, - label = "CdsJ-O2s", + index = 1103, + label = "CsJ-CbCsCs", group = """ -1 *3 C u1 p0 {2,D} {3,S} -2 C u0 {1,D} {4,S} {5,S} -3 O2s u0 {1,S} -4 R u0 {2,S} -5 R u0 {2,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cb u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 1022, - label = "CdsJ-S2s", + index = 1104, + label = "CsJ-COCsCs", group = """ -1 *3 C u1 p0 {2,D} {3,S} -2 C u0 {1,D} {4,S} {5,S} -3 S2s u0 {1,S} -4 R u0 {2,S} -5 R u0 {2,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 CO u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 1023, - label = "CdsJ-Cd", + index = 1105, + label = "CsJ-CdCsCs", group = """ -1 *3 C u1 p0 {2,D} {3,S} -2 C u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {4,D} -4 C u0 {3,D} -5 R u0 {2,S} -6 R u0 {2,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 1024, - label = "CdsJ-C=S", + index = 1106, + label = "CsJ-C=SCsCs", group = """ -1 *3 C u1 p0 {2,D} {3,S} -2 C u0 {1,D} {4,S} {5,S} -3 CS u0 {1,S} -4 R u0 {2,S} -5 R u0 {2,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 CS u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 1025, - label = "OJ", - group = "OR{OJ_pri, OJ_sec, O2b}", - kinetics = None, -) - -entry( - index = 1026, - label = "OJ_pri", + index = 1107, + label = "CsJ-OneDeOsCs", group = """ -1 *3 O u1 {2,S} -2 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 O2s u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 1027, - label = "OJ_sec", + index = 1108, + label = "CsJ-OneDeSsCs", group = """ -1 *3 O u1 {2,S} -2 R!H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 S2s u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 1028, - label = "OJ-NonDe", + index = 1109, + label = "CsJ-OneDeOsOs", group = """ -1 *3 O u1 {2,S} -2 [Cs,O2s,S2s,N3s,N5sc] u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 O2s u0 {1,S} +4 O2s u0 {1,S} """, kinetics = None, ) entry( - index = 3960, - label = "O_rad/NonDe", + index = 1110, + label = "CsJ-OneDeOsSs", group = """ -1 *3 O u1 {2,S} -2 [Cs,O2s,S2s] u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 O2s u0 {1,S} +4 S2s u0 {1,S} """, kinetics = None, ) entry( - index = 1029, - label = "OJ-Cs", + index = 1111, + label = "CsJ-OneDeSsSs", group = """ -1 *3 O u1 {2,S} -2 Cs u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 S2s u0 {1,S} +4 S2s u0 {1,S} """, kinetics = None, ) entry( - index = 1030, - label = "OJ-O2s", + index = 1112, + label = "CsJ-OneDeNsH", group = """ -1 *3 O u1 {2,S} -2 O2s u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 [N3s,N5sc] u0 {1,S} """, kinetics = None, ) entry( - index = 357, - label = "OJ-Ns", + index = 1113, + label = "CsJ-OneDeNsCs", group = """ -1 *3 O u1 {2,S} -2 [N3s,N5sc] u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 Cs u0 {1,S} +4 [N3s,N5sc] u0 {1,S} """, kinetics = None, ) entry( - index = 358, - label = "OJ-OneDe", + index = 1114, + label = "CsJ-TwoDe", group = """ -1 *3 O u1 {2,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 [H,Cs,O2s,S2s] u0 {1,S} """, kinetics = None, ) entry( - index = 3950, - label = "O_rad/OneDe", + index = 1115, + label = "CsJ-TwoDeH", group = """ -1 *3 O u1 {2,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 359, - label = "OJ-OneDeN", + index = 1116, + label = "CsJ-CtCtH", group = """ -1 *3 O u1 {2,S} -2 [N3d,N5dc] u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Ct u0 {1,S} +3 Ct u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 360, - label = "OJ-NO", + index = 1117, + label = "CsJ-CtCbH", group = """ -1 *3 O u1 {2,S} -2 [N3d,N5dc] u0 {1,S} {3,D} -3 O2d u0 {2,D} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Ct u0 {1,S} +3 Cb u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 1032, - label = "O2b", + index = 1118, + label = "CsJ-CtCOH", group = """ -1 *3 O u1 {2,S} -2 O u1 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Ct u0 {1,S} +3 CO u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 1037, - label = "SJ", + index = 1119, + label = "CsJ-CbCbH", group = """ -1 *3 S u1 px +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cb u0 {1,S} +3 Cb u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 1038, - label = "SsJ", + index = 1120, + label = "CsJ-CbCOH", group = """ -1 *3 S2s u1 p2 {2,S} -2 R u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cb u0 {1,S} +3 CO u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 1039, - label = "SsJ-H", + index = 1121, + label = "CsJ-COCOH", group = """ -1 *3 S2s u1 p2 {2,S} -2 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 CO u0 {1,S} +3 CO u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 1040, - label = "SsJ-Cs", + index = 1122, + label = "CsJ-CdCtH", group = """ -1 *3 S2s u1 p2 {2,S} -2 Cs u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 Ct u0 {1,S} +4 H u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 1041, - label = "SsJ-S2s", + index = 1123, + label = "CsJ-CdCbH", group = """ -1 *3 S2s u1 p2 {2,S} -2 S2s u0 p2 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 Cb u0 {1,S} +4 H u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 1042, - label = "SsJ-OneDe", + index = 1124, + label = "CsJ-CdCOH", group = """ -1 *3 S2s u1 p2 {2,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 CO u0 {1,S} +4 H u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 1043, - label = "SsJ-Ct", + index = 1125, + label = "CsJ-CtC=SH", group = """ -1 *3 S2s u1 p2 {2,S} -2 Ct u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Ct u0 {1,S} +3 CS u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 1044, - label = "SsJ-Cb", + index = 1126, + label = "CsJ-CbC=SH", group = """ -1 *3 S2s u1 p2 {2,S} -2 Cb u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cb u0 {1,S} +3 CS u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 1045, - label = "SsJ-CO", + index = 1127, + label = "CsJ-COC=SH", group = """ -1 *3 S2s u1 p2 {2,S} -2 CO u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 CO u0 {1,S} +3 CS u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 1046, - label = "SsJ-Cd", + index = 1128, + label = "CsJ-CdCdH", group = """ -1 *3 S2s u1 p2 {2,S} -2 Cd u0 {1,S} {3,D} -3 C u0 {2,D} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 Cd u0 {1,S} {6,D} +4 H u0 {1,S} +5 C u0 {2,D} +6 C u0 {3,D} """, kinetics = None, ) entry( - index = 1047, - label = "SsJ-C=S", + index = 1129, + label = "CsJ-CdC=SH", group = """ -1 *3 S2s u1 p2 {2,S} -2 CS u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 CS u0 {1,S} +4 H u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 395, - label = "NJ", - group = + index = 1130, + label = "CsJ-C=SC=SH", + group = """ -1 *3 N u1 +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 CS u0 {1,S} +3 CS u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 364, - label = "N3J", + index = 1131, + label = "CsJ-TwoDeCs", group = """ -1 *3 [N3s,N3d] u1 +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 365, - label = "N3sJ", + index = 1132, + label = "CsJ-CtCtCs", group = """ -1 *3 N3s u1 +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Ct u0 {1,S} +3 Ct u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 366, - label = "NH2J", + index = 1133, + label = "CsJ-CtCbCs", group = """ -1 *3 N3s u1 {2,S} {3,S} -2 H u0 {1,S} -3 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Ct u0 {1,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 367, - label = "N3sJ-NonDeH", + index = 1134, + label = "CsJ-CtCOCs", group = """ -1 *3 N3s u1 {2,S} {3,S} -2 [O2s,S2s,N3s,N5sc,Cs] u0 {1,S} -3 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Ct u0 {1,S} +3 CO u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 369, - label = "N3sJ-CsH", + index = 1135, + label = "CsJ-CbCbCs", group = """ -1 *3 N3s u1 {2,S} {3,S} -2 Cs u0 {1,S} -3 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cb u0 {1,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 370, - label = "N3sJ-OsH", + index = 1136, + label = "CsJ-CbCOCs", group = """ -1 *3 N3s u1 {2,S} {3,S} -2 O2s u0 {1,S} -3 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cb u0 {1,S} +3 CO u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 371, - label = "N3sJ-NsH", + index = 1137, + label = "CsJ-COCOCs", group = """ -1 *3 N3s u1 {2,S} {3,S} -2 [N3s,N5sc] u0 {1,S} -3 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 CO u0 {1,S} +3 CO u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 373, - label = "N3sJ-NonDe2", + index = 1138, + label = "CsJ-CdCtCs", group = """ -1 *3 N3s u1 {2,S} {3,S} -2 [O2s,Cs,N3s,N5sc,S2s] u0 {1,S} -3 [O2s,Cs,N3s,N5sc,S2s] u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 Ct u0 {1,S} +4 Cs u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 372, - label = "N3sJ-OneDeH", + index = 1139, + label = "CsJ-CdCbCs", group = """ -1 *3 N3s u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -3 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 375, - label = "N3sJ-OneDeCs", + index = 1140, + label = "CsJ-CdCOCs", group = """ -1 *3 N3s u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -3 Cs u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 CO u0 {1,S} +4 Cs u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 376, - label = "N3sJ-TwoDe", + index = 1141, + label = "CsJ-CtC=SCs", group = """ -1 *3 N3s u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Ct u0 {1,S} +3 CS u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 377, - label = "N3dJ", + index = 1142, + label = "CsJ-CbC=SCs", group = """ -1 *3 N3d u1 +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cb u0 {1,S} +3 CS u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 378, - label = "N3dJ_C", + index = 1143, + label = "CsJ-COC=SCs", group = """ -1 *3 N3d u1 {2,D} -2 C u0 {1,D} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 CO u0 {1,S} +3 CS u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 379, - label = "N3dJ_O", + index = 1144, + label = "CsJ-CdCdCs", group = """ -1 *3 N3d u1 {2,D} -2 O2d u0 {1,D} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 Cd u0 {1,S} {6,D} +4 Cs u0 {1,S} +5 C u0 {2,D} +6 C u0 {3,D} """, kinetics = None, ) entry( - index = 380, - label = "N3dJ_N", + index = 1145, + label = "CsJ-CdC=SCs", group = """ -1 *3 N3d u1 {2,D} -2 N u0 {1,D} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} +3 CS u0 {1,S} +4 Cs u0 {1,S} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 350, - label = "Y_1centerbirad", + index = 1146, + label = "CsJ-C=SC=SCs", group = """ -1 *3 R!H u2 +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 CS u0 {1,S} +3 CS u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 1034, - label = "O_atom_triplet", + index = 1147, + label = "CsJ-TwoDeOs", group = """ -1 *3 O u2 +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 O2s u0 {1,S} """, kinetics = None, ) entry( - index = 1035, - label = "SJJ", + index = 1148, + label = "CsJ-TwoDeSs", group = """ -1 *3 S u2 +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 S2s u0 {1,S} """, kinetics = None, ) entry( - index = 1036, - label = "CH2_triplet", + index = 1149, + label = "CsJ-ThreeDe", group = """ -1 *3 C u2 {2,S} {3,S} -2 H u0 {1,S} -3 H u0 {1,S} +1 *3 C u1 p0 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +4 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} """, kinetics = None, ) entry( - index = 351, - label = "CO_birad", + index = 1150, + label = "CdsJ=Cdd", group = """ -1 *3 C u2 {2,D} -2 O2d u0 {1,D} +1 *3 C u1 p0 {2,D} {3,S} +2 C u0 {1,D} {4,D} +3 R u0 {1,S} +4 R!H u0 {2,D} """, kinetics = None, ) entry( - index = 354, - label = "NH_triplet", + index = 1151, + label = "CdsJ", group = """ -1 *3 N3s u2 {2,S} -2 H u0 {1,S} +1 *3 C u1 p0 {2,D} {3,S} +2 C u0 {1,D} {4,S} {5,S} +3 R u0 {1,S} +4 R u0 {2,S} +5 R u0 {2,S} """, kinetics = None, ) entry( - index = 344, - label = "Y_1centertrirad", - group = "OR{N_atom_quartet, N_atom_doublet, CH_quartet, CH_doublet}", - kinetics = None, -) - -entry( - index = 386, - label = "N_atom_quartet", + index = 1152, + label = "CdsJ-H", group = """ -1 *3 N u3 p1 +1 *3 C u1 p0 {2,D} {3,S} +2 C u0 {1,D} {4,S} {5,S} +3 H u0 {1,S} +4 R u0 {2,S} +5 R u0 {2,S} """, kinetics = None, ) entry( - index = 387, - label = "N_atom_doublet", + index = 1153, + label = "CdsJ-(CdCb)H", group = """ -1 *3 N u1 p2 +1 *3 Cd u1 p0 {2,D} {3,S} +2 Cd u0 {1,D} {4,S} {5,S} +3 H u0 {1,S} +4 Cb u0 {2,S} +5 R u0 {2,S} """, kinetics = None, ) entry( - index = 388, - label = "CH_quartet", + index = 1154, + label = "CdsJ-Cs", group = """ -1 *3 Cs u3 p0 {2,S} -2 H u0 {1,S} +1 *3 C u1 p0 {2,D} {3,S} +2 C u0 {1,D} {4,S} {5,S} +3 Cs u0 {1,S} +4 R u0 {2,S} +5 R u0 {2,S} """, kinetics = None, ) entry( - index = 389, - label = "CH_doublet", + index = 1155, + label = "CdsJ-Ct", group = """ -1 *3 C u1 p1 {2,S} -2 H u0 {1,S} +1 *3 C u1 p0 {2,D} {3,S} +2 C u0 {1,D} {4,S} {5,S} +3 Ct u0 {1,S} +4 R u0 {2,S} +5 R u0 {2,S} """, kinetics = None, ) entry( - index = 393, - label = "Y_1centerquadrad", - group = "OR{C_quintet, C_triplet}", + index = 1156, + label = "CdsJ-Cb", + group = +""" +1 *3 C u1 p0 {2,D} {3,S} +2 C u0 {1,D} {4,S} {5,S} +3 Cb u0 {1,S} +4 R u0 {2,S} +5 R u0 {2,S} +""", kinetics = None, ) entry( - index = 383, - label = "C_quintet", + index = 1157, + label = "CdsJ-CO", group = """ -1 *3 C u4 p0 +1 *3 C u1 p0 {2,D} {3,S} +2 C u0 {1,D} {4,S} {5,S} +3 CO u0 {1,S} +4 R u0 {2,S} +5 R u0 {2,S} """, kinetics = None, ) entry( - index = 384, - label = "C_triplet", + index = 1158, + label = "CdsJ-O2s", group = """ -1 *3 C u2 p1 +1 *3 C u1 p0 {2,D} {3,S} +2 C u0 {1,D} {4,S} {5,S} +3 O2s u0 {1,S} +4 R u0 {2,S} +5 R u0 {2,S} """, kinetics = None, ) entry( - index = 1048, - label = "Cb_Cb", - group = + index = 1159, + label = "CdsJ-S2s", + group = """ -1 *1 [Cb,Cbf] u0 {2,B} -2 *2 [Cb,Cbf] u0 {1,B} +1 *3 C u1 p0 {2,D} {3,S} +2 C u0 {1,D} {4,S} {5,S} +3 S2s u0 {1,S} +4 R u0 {2,S} +5 R u0 {2,S} """, kinetics = None, ) entry( - index = 1049, - label = "Cb-R!H_Cb", - group = + index = 1160, + label = "CdsJ-Cd", + group = """ -1 *1 [Cb,Cbf] u0 {2,B} {3,[S,B]} {4,B} -2 *2 [Cb,Cbf] u0 {1,B} -3 R!H u0 {1,[S,B]} -4 [Cb,Cbf] u0 {1,B} +1 *3 C u1 p0 {2,D} {3,S} +2 C u0 {1,D} {5,S} {6,S} +3 Cd u0 {1,S} {4,D} +4 C u0 {3,D} +5 R u0 {2,S} +6 R u0 {2,S} """, kinetics = None, ) entry( - index = 1050, - label = "Cb-R!H_Cb-R!H", - group = + index = 1161, + label = "CdsJ-C=S", + group = """ -1 *1 [Cb,Cbf] u0 {2,B} {3,B} {5,[S,B]} -2 *2 [Cb,Cbf] u0 {1,B} {4,B} {6,[S,B]} -3 [Cb,Cbf] u0 {1,B} -4 [Cb,Cbf] u0 {2,B} -5 R!H u0 {1,[S,B]} -6 R!H u0 {2,[S,B]} +1 *3 C u1 p0 {2,D} {3,S} +2 C u0 {1,D} {4,S} {5,S} +3 CS u0 {1,S} +4 R u0 {2,S} +5 R u0 {2,S} """, kinetics = None, ) entry( - index = 1051, - label = "Cb-R!H_Cb-H", - group = -""" -1 *1 [Cb,Cbf] u0 {2,B} {3,[S,B]} {5,B} -2 *2 [Cb,Cbf] u0 {1,B} {4,S} -3 R!H u0 {1,[S,B]} -4 H u0 {2,S} -5 [Cb,Cbf] u0 {1,B} -""", + index = 1162, + label = "OJ", + group = "OR{OJ_pri, OJ_sec, O2b}", kinetics = None, ) entry( - index = 1060, - label = "Cbf-Cb-cyclic_Cb-H", - group = + index = 1163, + label = "OJ_pri", + group = """ -1 *1 Cbf u0 {2,B} {3,B} {4,B} -2 *2 Cb u0 {1,B} {8,S} -3 Cbf u0 {1,B} {7,B} -4 [Cb,Cbf] u0 {1,B} {5,B} -5 [Cb,Cbf] u0 {4,B} {6,B} -6 [Cb,Cbf] u0 {5,B} {7,B} -7 [Cb,Cbf] u0 {6,B} {3,B} -8 H u0 {2,S} +1 *3 O u1 {2,S} +2 H u0 {1,S} """, kinetics = None, ) entry( - index = 1052, - label = "Cb-H_Cb", - group = + index = 1164, + label = "OJ_sec", + group = """ -1 *1 Cb u0 {2,B} {3,S} -2 *2 [Cb,Cbf] u0 {1,B} -3 H u0 {1,S} +1 *3 O u1 {2,S} +2 R!H u0 {1,S} """, kinetics = None, ) entry( - index = 1053, - label = "Cb-H_Cb-R!H", - group = + index = 1165, + label = "OJ-NonDe", + group = """ -1 *1 Cb u0 {2,B} {3,S} -2 *2 [Cb,Cbf] u0 {1,B} {4,[S,B]} {5,B} -3 H u0 {1,S} -4 R!H u0 {2,[S,B]} -5 [Cb,Cbf] u0 {2,B} +1 *3 O u1 {2,S} +2 [Cs,O2s,S2s,N3s,N5sc] u0 {1,S} """, kinetics = None, ) entry( - index = 1061, - label = "Cb-H_Cbf-Cb", - group = + index = 1166, + label = "O_rad/NonDe", + group = """ -1 *1 Cb u0 {2,B} {3,S} -2 *2 Cbf u0 {1,B} {4,B} {5,B} -3 H u0 {1,S} -4 [Cb,Cbf] u0 {2,B} -5 [Cb,Cbf] u0 {2,B} +1 *3 O u1 {2,S} +2 [Cs,O2s,S2s] u0 {1,S} """, kinetics = None, ) entry( - index = 1054, - label = "Cb-H_Cb-H", - group = + index = 1167, + label = "OJ-Cs", + group = """ -1 *1 Cb u0 {2,B} {3,S} -2 *2 Cb u0 {1,B} {4,S} -3 H u0 {1,S} -4 H u0 {2,S} +1 *3 O u1 {2,S} +2 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 1058, - label = "Cb-indeneDe_Cb-indeneNde", - group = + index = 1168, + label = "OJ-O2s", + group = """ -1 *1 Cb u0 {2,B} {3,S} {6,B} -2 *2 Cb u0 {1,B} {4,S} {7,B} -3 Cd u0 {1,S} {5,D} -4 C u0 {2,S} {5,S} -5 Cd u0 {3,D} {4,S} -6 [Cb,Cbf] u0 {1,B} -7 [Cb,Cbf] u0 {2,B} +1 *3 O u1 {2,S} +2 O2s u0 {1,S} """, kinetics = None, ) entry( - index = 1059, - label = "Cb-indeneNde_Cb-indene_De", - group = + index = 1169, + label = "OJ-Ns", + group = """ -1 *2 Cb u0 {2,B} {3,S} {6,B} -2 *1 Cb u0 {1,B} {4,S} {7,B} -3 Cd u0 {1,S} {5,D} -4 C u0 {2,S} {5,S} -5 Cd u0 {3,D} {4,S} -6 [Cb,Cbf] u0 {1,B} -7 [Cb,Cbf] u0 {2,B} +1 *3 O u1 {2,S} +2 [N3s,N5sc] u0 {1,S} """, kinetics = None, ) entry( - index = 1064, - label = "Cb-H_Cb-indeneNde", - group = + index = 1170, + label = "OJ-OneDe", + group = """ -1 Cb u0 {2,B} {4,S} -2 *2 Cb u0 {1,B} {3,B} {5,S} -3 *1 Cb u0 {2,B} {7,S} -4 Cd u0 {1,S} {6,D} -5 C u0 {2,S} {6,S} -6 Cd u0 {4,D} {5,S} -7 H u0 {3,S} +1 *3 O u1 {2,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} """, kinetics = None, ) entry( - index = 1071, - label = "Cb-H_Cb-H_o_ketene", - group = + index = 1171, + label = "O_rad/OneDe", + group = """ -1 *1 Cb u0 {2,B} {3,B} {4,S} -2 *2 Cb u0 {1,B} {5,S} -3 Cb u0 {1,B} {6,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 Cd u0 {3,S} {7,D} -7 Cdd u0 {6,D} {8,D} -8 O u0 {7,D} +1 *3 O u1 {2,S} +2 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( - index = 1072, - label = "Cb-benzofuranNde_Cb-benzofuranDe", - group = + index = 1172, + label = "OJ-OneDeN", + group = """ -1 *1 Cb u0 {2,B} {3,S} {6,B} -2 *2 Cb u0 {1,B} {4,S} {7,B} -3 O u0 {1,S} {5,S} -4 C u0 {2,S} {5,D} -5 C u0 {3,S} {4,D} -6 [Cb,Cbf] u0 {1,B} -7 [Cb,Cbf] u0 {2,B} +1 *3 O u1 {2,S} +2 [N3d,N5dc] u0 {1,S} """, kinetics = None, ) entry( - index = 1073, - label = "Cb-Cs_Cb-H", - group = + index = 1173, + label = "OJ-NO", + group = """ -1 *1 Cb u0 {2,B} {3,S} {5,B} -2 *2 Cb u0 {1,B} {4,S} -3 Cs u0 {1,S} -4 H u0 {2,S} -5 Cb u0 {1,B} +1 *3 O u1 {2,S} +2 [N3d,N5dc] u0 {1,S} {3,D} +3 O2d u0 {2,D} """, kinetics = None, ) entry( - index = 1074, - label = "Cb-H-Ortho_Cb-C", - group = + index = 1174, + label = "O2b", + group = """ -1 *1 Cb u0 {2,B} {3,S} -2 *2 Cb u0 {1,B} {4,S} {5,B} -3 H u0 {1,S} -4 C u0 {2,S} -5 [Cb,Cbf] u0 {2,B} +1 *3 O u1 {2,S} +2 O u1 {1,S} """, kinetics = None, ) entry( - index = 1075, - label = "Cb-H-Meta_Cb-H", - group = + index = 1175, + label = "SJ", + group = """ -1 *1 Cb u0 {2,B} {6,S} -2 *2 Cb u0 {1,B} {3,B} {5,S} -3 [Cb,Cbf] u0 {2,B} {4,S} -4 [R!H] u0 {3,S} -5 H u0 {2,S} -6 H u0 {1,S} +1 *3 S u1 """, kinetics = None, ) entry( - index = 1076, - label = "Cb-H-Para_Cb-H", - group = + index = 1176, + label = "SsJ", + group = """ -1 *1 Cb u0 {2,B} {7,S} -2 *2 Cb u0 {1,B} {4,B} {6,S} -3 [Cb,Cbf] u0 {4,B} {5,S} -4 [Cb,Cbf] u0 {2,B} {3,B} -5 [R!H] u0 {3,S} -6 H u0 {2,S} -7 H u0 {1,S} +1 *3 S2s u1 p2 {2,S} +2 R u0 {1,S} """, kinetics = None, ) entry( - index = 1077, - label = "Cb-C-cyclic_Cb-H", - group = -""" -1 *1 [Cb,Cbf] u0 {2,B} {3,B} {4,[S,B]} -2 *2 Cb u0 {1,B} {8,S} -3 [Cb,Cbf] u0 {1,B} {7,[S,B]} -4 C u0 {1,[S,B]} {5,[S,D,T,B]} -5 C u0 {4,[S,D,T,B]} {6,[S,D,T,B]} -6 C u0 {5,[S,D,T,B]} {7,[S,D,T,B]} -7 C u0 {6,[S,D,T,B]} {3,[S,B]} -8 H u0 {2,S} + index = 1177, + label = "SsJ-H", + group = +""" +1 *3 S2s u1 p2 {2,S} +2 H u0 {1,S} """, kinetics = None, ) entry( - index = 1078, - label = "Cb-Cd_Cb-H", - group = + index = 1178, + label = "SsJ-Cs", + group = """ -1 *1 Cb u0 {2,B} {3,S} {5,B} -2 *2 Cb u0 {1,B} {4,S} -3 Cd u0 {1,S} -4 H u0 {2,S} -5 Cb u0 {1,B} +1 *3 S2s u1 p2 {2,S} +2 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 1055, - label = "Cds-CdH_Cds-(CsH-Cs-Cds)_cyc6", - group = + index = 1179, + label = "SsJ-S2s", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 Cs u0 {2,S} {8,S} -6 H u0 {2,S} -7 Cd u0 {3,D} {8,S} -8 Cs u0 {5,S} {7,S} +1 *3 S2s u1 p2 {2,S} +2 S2s u0 p2 {1,S} """, kinetics = None, ) entry( - index = 1056, - label = "Cds-CsH_Cds-(CsH-Cds-Cds)_cyc6", - group = + index = 1180, + label = "SsJ-OneDe", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} {8,S} -4 H u0 {1,S} -5 Cs u0 {2,S} {7,S} -6 H u0 {2,S} -7 Cd u0 {5,S} {8,D} -8 Cd u0 {7,D} {3,S} +1 *3 S2s u1 p2 {2,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} """, kinetics = None, ) entry( - index = 1057, - label = "Cds-CsH_Cds-(CdsH-Cds)_cyc5", - group = + index = 1181, + label = "SsJ-Ct", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Cd u0 {6,D} {3,S} +1 *3 S2s u1 p2 {2,S} +2 Ct u0 {1,S} """, kinetics = None, ) entry( - index = 1060, - label = "CsJ-(CdC)HH", - group = + index = 1182, + label = "SsJ-Cb", + group = """ -1 *3 C u1 p0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 C u0 {2,D} -6 C u0 {2,S} +1 *3 S2s u1 p2 {2,S} +2 Cb u0 {1,S} """, kinetics = None, ) entry( - index = 1061, - label = "Cds-CdH_Cds-(CsH-Cds)_cyc5", - group = + index = 1183, + label = "SsJ-CO", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 Cs u0 {2,S} {7,S} -6 H u0 {2,S} -7 C u0 {3,D} {5,S} +1 *3 S2s u1 p2 {2,S} +2 CO u0 {1,S} """, kinetics = None, ) entry( - index = 1062, - label = "Cds-HH_Cds-(Cd-Cd-Cb)H", - group = + index = 1184, + label = "SsJ-Cd", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Cd u0 {6,D} {8,S} -8 Cb u0 {7,S} +1 *3 S2s u1 p2 {2,S} +2 Cd u0 {1,S} {3,D} +3 C u0 {2,D} """, kinetics = None, ) entry( - index = 1063, - label = "Cds-CdCs_Cds-(Cd-Cd-Cd)H", - group = + index = 1185, + label = "SsJ-C=S", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 H u0 {2,S} -6 Cd u0 {2,S} {8,D} -7 C u0 {3,D} -8 Cd u0 {6,D} {9,S} -9 Cd u0 {8,S} +1 *3 S2s u1 p2 {2,S} +2 CS u0 {1,S} """, kinetics = None, ) entry( - index = 1065, - label = "Cds-CsH_Cds-(Cd-Cd-Cd-Cd-Cd)H", - group = + index = 1186, + label = "NJ", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Cd u0 {6,D} {8,S} -8 Cd u0 {9,D} {7,S} -9 Cd u0 {8,D} {10,S} -10 Cd u0 {9,S} +1 *3 N u1 """, kinetics = None, ) entry( - index = 1066, - label = "Cds-CsCs_Cds-(Cd-Cd-Cd)Cd", - group = + index = 1187, + label = "N3J", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Cd u0 {2,S} {7,D} -6 Cd u0 {2,S} -7 Cd u0 {5,D} {8,S} -8 Cd u0 {7,S} +1 *3 [N3s,N3d] u1 """, kinetics = None, ) entry( - index = 1067, - label = "Cds-CsH_Cds-Cd(Cd)H", - group = + index = 1188, + label = "N3sJ", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 Cd u0 {2,S} {7,S} -7 Cd u0 {6,S} +1 *3 N3s u1 """, kinetics = None, ) entry( - index = 1068, - label = "Cds-CsH_Cds-(Cd-Cd-Cd)H", - group = + index = 1189, + label = "NH2J", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cs u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 Cd u0 {2,S} {7,D} -7 Cd u0 {6,D} {8,S} -8 Cd u0 {7,S} +1 *3 N3s u1 {2,S} {3,S} +2 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 455, - label = "Cds-CdH_Cds-CdH_cyc5_1", - group = + index = 1190, + label = "N3sJ-NonDeH", + group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 H u0 {2,S} -6 Cd u0 {2,S} {8,D} {7,S} -7 Cd u0 {3,D} {6,S} -8 C u0 {6,D} +1 *3 N3s u1 {2,S} {3,S} +2 [O2s,S2s,N3s,N5sc,Cs] u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 455, - label = "Cds-CdH_Cds-CdH_cyc5_2", - group = + index = 1191, + label = "N3sJ-CsH", + group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cd u0 {1,D} {5,S} {6,S} -3 Cd u0 {1,S} {7,D} -4 H u0 {1,S} -5 H u0 {2,S} -6 Cd u0 {2,S} {8,D} {7,S} -7 Cd u0 {3,D} {6,S} -8 C u0 {6,D} +1 *3 N3s u1 {2,S} {3,S} +2 Cs u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 1069, - label = "Ct-Cb_Ct-Cd", + index = 1192, + label = "N3sJ-OsH", group = """ -1 *1 Ct u0 {2,T} {4,S} -2 *2 Ct u0 {1,T} {3,S} -3 Cd u0 {2,S} -4 Cb u0 {1,S} +1 *3 N3s u1 {2,S} {3,S} +2 O2s u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 1070, - label = "Ct-Cd_Ct-Cb", + index = 1193, + label = "N3sJ-NsH", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 Cd u0 {1,S} -4 Cb u0 {2,S} +1 *3 N3s u1 {2,S} {3,S} +2 [N3s,N5sc] u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 1073, - label = "Ct-O_Ct-Cb", - group = + index = 1194, + label = "N3sJ-NonDe2", + group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 O u0 {1,S} -4 Cb u0 {2,S} +1 *3 N3s u1 {2,S} {3,S} +2 [O2s,Cs,N3s,N5sc,S2s] u0 {1,S} +3 [O2s,Cs,N3s,N5sc,S2s] u0 {1,S} """, kinetics = None, ) entry( - index = 1074, - label = "Ct-O_Ct", - group = + index = 1195, + label = "N3sJ-OneDeH", + group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} -3 O u0 {1,S} +1 *3 N3s u1 {2,S} {3,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 1075, - label = "CdsJ-(CdCb)H", + index = 1196, + label = "N3sJ-OneDeCs", group = """ -1 *3 Cd u1 p0 {2,D} {3,S} -2 Cd u0 {1,D} {4,S} {5,S} -3 H u0 {1,S} -4 Cb u0 {2,S} -5 R u0 {2,S} +1 *3 N3s u1 {2,S} {3,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 1076, - label = "Ct-CdCdCb_Ct-Cb_cyc6", - group = + index = 1197, + label = "N3sJ-TwoDe", + group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 Cd u0 {1,S} {5,D} -4 Cb u0 {2,S} {6,B} -5 Cd u0 {3,D} {6,S} -6 Cb u0 {5,S} {4,B} +1 *3 N3s u1 {2,S} {3,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} """, kinetics = None, ) entry( - index = 1077, - label = "Ct-Cb_Ct-CdCdCb_cyc6", - group = + index = 1198, + label = "N3dJ", + group = """ -1 *2 Ct u0 {2,T} {3,S} -2 *1 Ct u0 {1,T} {4,S} -3 Cd u0 {1,S} {5,D} -4 Cb u0 {2,S} {6,B} -5 Cd u0 {3,D} {6,S} -6 Cb u0 {5,S} {4,B} +1 *3 N3d u1 """, kinetics = None, ) entry( - index = 1078, - label = "Ca-Cb_Ca-Cb_cyc6", - group = + index = 1199, + label = "N3dJ_C", + group = """ -1 *1 Cdd u0 {2,D} {3,D} -2 *2 Cdd u0 {1,D} {4,D} -3 Cd u0 {1,D} {5,S} -4 Cd u0 {2,D} {6,S} -5 Cb u0 {6,B} {3,S} -6 Cb u0 {5,B} {4,S} +1 *3 N3d u1 {2,D} +2 C u0 {1,D} """, kinetics = None, ) entry( - index = 1079, - label = "Ct-Cd_Ct-Cd_cyc6", - group = + index = 1200, + label = "N3dJ_O", + group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 Cd u0 {1,S} {5,D} -4 Cd u0 {2,S} {6,D} -5 Cd u0 {3,D} {6,S} -6 Cd u0 {4,D} {5,S} +1 *3 N3d u1 {2,D} +2 O2d u0 {1,D} """, kinetics = None, ) entry( - index = 1080, - label = "Ct-Cb_Ct-CdCb_cyc5", - group = + index = 1201, + label = "N3dJ_N", + group = """ -1 *1 Ct u0 {2,T} {4,S} -2 *2 Ct u0 {1,T} {3,S} -3 Cd u0 {2,S} {5,S} -4 Cb u0 {1,S} {5,B} -5 Cb u0 {3,S} {4,B} +1 *3 N3d u1 {2,D} +2 N u0 {1,D} """, kinetics = None, ) @@ -17540,7 +17539,7 @@ L3: Cdd_Cds L4: Ca_Cds L5: Ca_Cds-HH - L6: Ca-Cdd_Cds-HH + L6: Ca-Cdd_Cds-HH L5: Ca_Cds-CsH L5: Ca_Cds-CsCs L5: Ca_Cds-OneDeH @@ -17569,7 +17568,7 @@ L6: Ca_Cds-CbC=S L6: Ca_Cds-COC=S L6: Ca_Cds-CdCd - L7: Ca_Cds-CdCdCdCdCd_cycle + L7: Ca_Cds-CdCdCdCdCd_cycle L6: Ca_Cds-CdC=S L6: Ca_Cds-C=SC=S L4: Ck_Cds @@ -17700,13 +17699,13 @@ L6: Cds-HH_Cds-COCO L6: Cds-HH_Cds-CdCt L6: Cds-HH_Cds-CdCb - L7: Cds-HH_Cds-CdCbCbCdCdCd_cycle + L7: Cds-HH_Cds-CdCbCbCdCdCd_cycle L6: Cds-HH_Cds-CdCO L6: Cds-HH_Cds-CtC=S L6: Cds-HH_Cds-CbC=S L6: Cds-HH_Cds-COC=S L6: Cds-HH_Cds-CdCd - L7: Cds-HH_Cds-CdCd_cyc + L7: Cds-HH_Cds-CdCd_cyc L6: Cds-HH_Cds-CdC=S L6: Cds-HH_Cds-C=SC=S L4: Cds-CsH_Cds @@ -17900,7 +17899,7 @@ L9: Cds-CbH_Cds-CbH L9: Cds-CbH_Cds-COH L9: Cds-CbH_Cds-CdH - L10:Cds-CbH_Cds-Cd(CdCb)H + L10: Cds-CbH_Cds-Cd(CdCb)H L9: Cds-CbH_Cds-C=SH L8: Cds-CbH_Cds-OneDeCs L9: Cds-CbH_Cds-CtCs @@ -17954,8 +17953,8 @@ L8: Cds-CdH_Cds-OneDeH L9: Cds-CdH_Cds-CtH L9: Cds-CdH_Cds-CbH - L10: Cds(CdCb)-CdH_Cds-CbH_cycle - L10: Cds-CdH_Cds-Cb(Cb)H_cycle + L10: Cds(CdCb)-CdH_Cds-CbH_cycle + L10: Cds-CdH_Cds-Cb(Cb)H_cycle L9: Cds-CdH_Cds-COH L9: Cds-CdH_Cds-CdH L10: Cds-CdH_Cds-CdH_cyc5_1 @@ -17993,8 +17992,8 @@ L9: Cds-CdH_Cds-CbC=S L9: Cds-CdH_Cds-COC=S L9: Cds-CdH_Cds-CdCd - L10: Cds-CdH_Cds-CdCd_cyc6 - L11: Cds-CdH_Cds-CdCd_cyc6_cyc5 + L10: Cds-CdH_Cds-CdCd_cyc6 + L11: Cds-CdH_Cds-CdCd_cyc6_cyc5 L9: Cds-CdH_Cds-CdC=S L9: Cds-CdH_Cds-C=SC=S L6: Cds-C=SH_Cds @@ -18608,7 +18607,7 @@ L3: CdsJ=Cdd L3: CdsJ L4: CdsJ-H - L5: CdsJ-(CdCb)H + L5: CdsJ-(CdCb)H L4: CdsJ-Cs L4: CdsJ-Ct L4: CdsJ-Cb @@ -18674,23 +18673,3 @@ """, ) -# forbidden( -# label = "benzene_doublebond", -# group = -# """ -# 1 *1 Cd u0 {2,D} {6,S} -# 2 *2 Cd u0 {1,D} {3,S} -# 3 Cd ux {2,S} {4,D} -# 4 Cd ux {3,D} {5,S} -# 5 Cd ux {4,S} {6,D} -# 6 Cd ux {5,D} {1,S} -# """, -# shortDesc = u"""""", -# longDesc = -# u""" - -# """, -# ) - - - diff --git a/input/kinetics/families/R_Addition_MultipleBond/rules.py b/input/kinetics/families/R_Addition_MultipleBond/rules.py index 14c11d97d0..9a6b199825 100644 --- a/input/kinetics/families/R_Addition_MultipleBond/rules.py +++ b/input/kinetics/families/R_Addition_MultipleBond/rules.py @@ -17,7 +17,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32,7 +32,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -47,7 +47,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -62,7 +62,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -77,7 +77,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -92,7 +92,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -107,7 +107,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -122,7 +122,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -137,7 +137,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -152,7 +152,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -167,7 +167,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -182,7 +182,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -197,7 +197,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -212,7 +212,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -227,7 +227,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -242,7 +242,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -257,7 +257,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -272,7 +272,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -287,7 +287,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -302,7 +302,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -317,7 +317,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -332,7 +332,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -347,7 +347,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -362,7 +362,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -377,7 +377,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -392,7 +392,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -407,7 +407,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -422,7 +422,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -437,7 +437,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -452,7 +452,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -467,7 +467,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -482,7 +482,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -497,7 +497,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -512,7 +512,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -527,7 +527,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -542,7 +542,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -557,7 +557,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -572,7 +572,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -587,7 +587,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -602,7 +602,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -617,7 +617,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -632,7 +632,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -647,7 +647,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -662,7 +662,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -677,7 +677,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -692,7 +692,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -707,7 +707,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -722,7 +722,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -737,7 +737,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -752,7 +752,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -767,7 +767,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -782,7 +782,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -797,7 +797,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -812,7 +812,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -827,7 +827,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -842,7 +842,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -857,7 +857,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -872,7 +872,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -887,7 +887,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -902,7 +902,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -917,7 +917,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -932,7 +932,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -947,7 +947,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -962,7 +962,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -977,7 +977,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -992,7 +992,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1007,7 +1007,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1022,7 +1022,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1037,7 +1037,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1045,14 +1045,14 @@ index = 70, label = "Cds-HH_Cds-CdH;CdsJ-H", kinetics = ArrheniusEP( - A = (2.45e+2, 'cm^3/(mol*s)'), + A = (245, 'cm^3/(mol*s)'), n = 3.08, alpha = 0, E0 = (1.4, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte. Update BMK/6-311G(2d,d,p) Eckart no HR.""", ) @@ -1067,7 +1067,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1082,7 +1082,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1097,7 +1097,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1112,7 +1112,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1127,7 +1127,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1142,7 +1142,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1157,7 +1157,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1172,7 +1172,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1187,7 +1187,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1202,7 +1202,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1217,7 +1217,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1232,7 +1232,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1247,7 +1247,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1262,7 +1262,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1277,7 +1277,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1292,7 +1292,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1307,7 +1307,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1322,7 +1322,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1337,7 +1337,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1352,7 +1352,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1367,7 +1367,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1382,7 +1382,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1397,7 +1397,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1412,7 +1412,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1427,7 +1427,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1442,7 +1442,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1457,7 +1457,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1472,7 +1472,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1487,7 +1487,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1502,7 +1502,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1517,7 +1517,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1532,7 +1532,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1547,7 +1547,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1562,7 +1562,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1577,7 +1577,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1592,7 +1592,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1607,7 +1607,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1622,7 +1622,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1637,7 +1637,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1652,7 +1652,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1667,7 +1667,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1682,7 +1682,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1697,7 +1697,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1712,7 +1712,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1727,7 +1727,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1742,7 +1742,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1757,7 +1757,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1772,7 +1772,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1787,7 +1787,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1802,7 +1802,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1817,7 +1817,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1832,7 +1832,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1847,7 +1847,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1862,7 +1862,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1877,7 +1877,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1892,7 +1892,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1907,7 +1907,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1922,7 +1922,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1937,7 +1937,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1952,7 +1952,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1967,7 +1967,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1982,7 +1982,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -1997,7 +1997,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2012,7 +2012,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2027,7 +2027,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2042,7 +2042,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2057,7 +2057,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2072,7 +2072,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2087,7 +2087,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2102,7 +2102,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2117,7 +2117,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2132,7 +2132,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2147,7 +2147,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2162,7 +2162,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2177,7 +2177,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2192,7 +2192,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2207,7 +2207,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2222,7 +2222,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2237,7 +2237,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2252,7 +2252,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2267,7 +2267,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2282,7 +2282,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2297,7 +2297,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2312,7 +2312,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2327,7 +2327,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2342,7 +2342,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2357,7 +2357,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2372,7 +2372,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2387,7 +2387,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2402,7 +2402,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2417,7 +2417,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2432,7 +2432,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2447,7 +2447,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2462,7 +2462,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2477,7 +2477,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2492,7 +2492,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2507,7 +2507,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2522,7 +2522,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2537,7 +2537,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2552,7 +2552,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2567,7 +2567,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2582,7 +2582,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2597,7 +2597,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2612,7 +2612,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2627,7 +2627,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2642,7 +2642,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2657,7 +2657,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2672,7 +2672,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2687,7 +2687,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2702,7 +2702,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2717,7 +2717,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2732,7 +2732,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2747,7 +2747,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2762,7 +2762,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2777,7 +2777,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2792,7 +2792,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2807,7 +2807,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2822,7 +2822,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2837,7 +2837,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2852,7 +2852,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2867,7 +2867,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2882,7 +2882,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2897,7 +2897,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2912,7 +2912,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2927,7 +2927,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2942,7 +2942,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2957,7 +2957,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2972,7 +2972,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -2987,7 +2987,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3002,7 +3002,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3017,7 +3017,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3032,7 +3032,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3047,7 +3047,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3062,7 +3062,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3077,7 +3077,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3092,7 +3092,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3107,7 +3107,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3122,7 +3122,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3137,7 +3137,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3152,7 +3152,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3167,7 +3167,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3182,7 +3182,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3197,7 +3197,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3212,7 +3212,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3227,7 +3227,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3242,7 +3242,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3257,7 +3257,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3272,7 +3272,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3287,7 +3287,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3302,7 +3302,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3317,7 +3317,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3332,7 +3332,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3347,7 +3347,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3362,7 +3362,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3377,7 +3377,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3392,7 +3392,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3407,7 +3407,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3422,7 +3422,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3437,7 +3437,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3452,7 +3452,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3467,7 +3467,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3482,7 +3482,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3497,7 +3497,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3512,7 +3512,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3527,7 +3527,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3542,7 +3542,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3557,7 +3557,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3572,7 +3572,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3587,7 +3587,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3602,7 +3602,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3617,7 +3617,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3632,7 +3632,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3647,7 +3647,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3662,7 +3662,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3677,7 +3677,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3692,7 +3692,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3707,7 +3707,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3722,7 +3722,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3737,7 +3737,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3752,7 +3752,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3767,7 +3767,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3782,7 +3782,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3797,7 +3797,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3812,7 +3812,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3827,7 +3827,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3842,7 +3842,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3857,7 +3857,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3872,7 +3872,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3887,7 +3887,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3902,7 +3902,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3917,7 +3917,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3932,7 +3932,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3947,7 +3947,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3962,7 +3962,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3977,7 +3977,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -3992,7 +3992,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -4007,7 +4007,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -4022,7 +4022,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -4037,7 +4037,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -4052,7 +4052,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -4067,7 +4067,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -4082,7 +4082,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -4097,7 +4097,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -4112,7 +4112,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -4127,7 +4127,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -4142,7 +4142,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -4157,7 +4157,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -4172,7 +4172,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -4187,7 +4187,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -4202,7 +4202,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -4217,7 +4217,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -4238,7 +4238,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -4259,7 +4259,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -4280,7 +4280,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -4301,7 +4301,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -4322,7 +4322,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -4343,7 +4343,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -4364,7 +4364,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -4385,7 +4385,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -4406,7 +4406,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -4434,7 +4434,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -4461,7 +4461,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -4481,7 +4481,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -4508,7 +4508,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -4528,7 +4528,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -4562,7 +4562,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -4581,7 +4581,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -4601,7 +4601,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -4627,7 +4627,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -4646,7 +4646,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -4671,7 +4671,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -4691,7 +4691,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -4710,7 +4710,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -4729,7 +4729,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -4748,7 +4748,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -4768,7 +4768,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -4794,7 +4794,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -4814,7 +4814,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -4833,7 +4833,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -4852,7 +4852,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -4871,7 +4871,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -4890,7 +4890,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -4909,7 +4909,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -4924,7 +4924,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -4944,7 +4944,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -4964,7 +4964,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -4983,7 +4983,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5002,7 +5002,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5021,7 +5021,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5040,7 +5040,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5062,7 +5062,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5082,7 +5082,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5102,7 +5102,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5122,7 +5122,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5142,7 +5142,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5162,7 +5162,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5190,7 +5190,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5210,7 +5210,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5230,7 +5230,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5250,7 +5250,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5272,7 +5272,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5295,7 +5295,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5326,7 +5326,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5348,7 +5348,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5367,7 +5367,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5386,7 +5386,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5405,7 +5405,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5424,7 +5424,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5443,7 +5443,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5462,7 +5462,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5481,7 +5481,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5500,7 +5500,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5519,7 +5519,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5538,7 +5538,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5557,7 +5557,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5576,7 +5576,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5595,7 +5595,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5614,7 +5614,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5633,7 +5633,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5652,7 +5652,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5671,7 +5671,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5690,7 +5690,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5709,7 +5709,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5728,7 +5728,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5747,7 +5747,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5766,7 +5766,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5785,7 +5785,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5804,7 +5804,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5823,7 +5823,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5842,7 +5842,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5861,7 +5861,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5880,7 +5880,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5899,7 +5899,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5918,7 +5918,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5937,7 +5937,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5956,7 +5956,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5975,7 +5975,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -5994,7 +5994,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6013,7 +6013,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6032,7 +6032,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6051,7 +6051,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6070,7 +6070,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6089,7 +6089,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6108,7 +6108,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6127,7 +6127,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6146,7 +6146,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6165,7 +6165,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6184,7 +6184,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6203,7 +6203,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6222,7 +6222,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6241,7 +6241,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6260,7 +6260,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6279,7 +6279,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6298,7 +6298,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6317,7 +6317,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6336,7 +6336,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6355,7 +6355,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6374,7 +6374,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6393,7 +6393,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6412,7 +6412,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6431,7 +6431,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6450,7 +6450,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6469,7 +6469,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6488,7 +6488,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6507,7 +6507,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6526,7 +6526,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6545,7 +6545,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6564,7 +6564,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6583,7 +6583,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6602,7 +6602,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6621,7 +6621,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6640,7 +6640,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6659,7 +6659,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6678,7 +6678,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6697,7 +6697,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6716,7 +6716,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6735,7 +6735,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6754,7 +6754,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6773,7 +6773,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6792,7 +6792,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6811,7 +6811,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6830,7 +6830,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6849,7 +6849,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6868,7 +6868,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6887,7 +6887,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6906,7 +6906,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", longDesc = u""" @@ -6925,7 +6925,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -6940,7 +6940,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -6955,7 +6955,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -6970,7 +6970,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -6985,7 +6985,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7000,7 +7000,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7015,7 +7015,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7030,7 +7030,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7045,7 +7045,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7060,7 +7060,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7075,7 +7075,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7090,7 +7090,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7105,7 +7105,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7120,7 +7120,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7135,7 +7135,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7150,7 +7150,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7165,7 +7165,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7180,7 +7180,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7195,7 +7195,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7210,7 +7210,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7225,7 +7225,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7240,7 +7240,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7255,7 +7255,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7270,7 +7270,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7285,7 +7285,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7300,7 +7300,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7315,7 +7315,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7330,7 +7330,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7345,7 +7345,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7360,7 +7360,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7375,7 +7375,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7390,7 +7390,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7405,7 +7405,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7420,7 +7420,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7435,7 +7435,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7450,7 +7450,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7465,7 +7465,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7480,7 +7480,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7495,7 +7495,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7510,7 +7510,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7525,7 +7525,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7540,7 +7540,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7555,7 +7555,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7570,7 +7570,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7585,7 +7585,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7600,7 +7600,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7615,7 +7615,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7630,7 +7630,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7645,7 +7645,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7660,7 +7660,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7675,7 +7675,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7690,7 +7690,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7705,7 +7705,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7720,7 +7720,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7735,7 +7735,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7750,7 +7750,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7765,7 +7765,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7780,7 +7780,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7795,7 +7795,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7810,7 +7810,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7825,7 +7825,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7840,7 +7840,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7855,7 +7855,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7870,7 +7870,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7885,7 +7885,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7900,7 +7900,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7915,7 +7915,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7930,7 +7930,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7945,7 +7945,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7960,7 +7960,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7975,7 +7975,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -7990,7 +7990,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8005,7 +8005,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8020,7 +8020,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8035,7 +8035,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8050,7 +8050,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8065,7 +8065,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8080,7 +8080,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8095,7 +8095,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8110,7 +8110,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8125,7 +8125,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8140,7 +8140,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8155,7 +8155,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8170,7 +8170,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8185,7 +8185,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8200,7 +8200,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8215,7 +8215,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8230,7 +8230,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8245,7 +8245,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8260,7 +8260,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8275,7 +8275,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8290,7 +8290,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8305,7 +8305,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8320,7 +8320,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8335,7 +8335,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8350,7 +8350,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8365,7 +8365,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8380,7 +8380,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8395,7 +8395,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8410,7 +8410,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8425,7 +8425,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8440,7 +8440,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8455,7 +8455,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8470,7 +8470,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8485,7 +8485,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8500,7 +8500,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8515,7 +8515,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8530,7 +8530,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8545,7 +8545,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8560,7 +8560,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8575,7 +8575,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8590,7 +8590,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8605,7 +8605,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8620,7 +8620,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8635,7 +8635,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8650,7 +8650,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8665,7 +8665,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8680,7 +8680,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8695,7 +8695,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8710,7 +8710,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8725,7 +8725,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8740,7 +8740,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8755,7 +8755,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8770,7 +8770,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8785,7 +8785,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8800,7 +8800,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8815,7 +8815,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8830,7 +8830,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8845,7 +8845,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8860,7 +8860,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8875,7 +8875,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8890,7 +8890,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8905,7 +8905,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8920,7 +8920,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8935,7 +8935,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8950,7 +8950,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8965,7 +8965,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8980,7 +8980,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -8995,7 +8995,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9010,7 +9010,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9025,7 +9025,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9040,7 +9040,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9055,7 +9055,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9070,7 +9070,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9085,7 +9085,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9100,7 +9100,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9115,7 +9115,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9130,7 +9130,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9145,7 +9145,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9160,7 +9160,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9175,7 +9175,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9190,7 +9190,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9205,7 +9205,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9220,7 +9220,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9235,7 +9235,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9250,7 +9250,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9265,7 +9265,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9280,7 +9280,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9295,7 +9295,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9310,7 +9310,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9325,7 +9325,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9340,7 +9340,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9355,7 +9355,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9370,7 +9370,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9385,7 +9385,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9400,7 +9400,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9415,7 +9415,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9430,7 +9430,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9445,7 +9445,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9460,7 +9460,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9475,7 +9475,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9490,7 +9490,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9505,7 +9505,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9520,7 +9520,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9535,7 +9535,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9550,7 +9550,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9565,7 +9565,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9580,7 +9580,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9595,7 +9595,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9610,7 +9610,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9625,7 +9625,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9640,7 +9640,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9655,7 +9655,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9670,7 +9670,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9685,7 +9685,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9700,7 +9700,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9715,7 +9715,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9730,7 +9730,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9745,7 +9745,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9760,7 +9760,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9775,7 +9775,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9790,7 +9790,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9805,7 +9805,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9820,7 +9820,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9835,7 +9835,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9850,7 +9850,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9865,7 +9865,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9880,7 +9880,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9895,7 +9895,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9910,7 +9910,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9925,7 +9925,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9940,7 +9940,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9955,7 +9955,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9970,7 +9970,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -9985,7 +9985,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10000,7 +10000,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10015,7 +10015,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10030,7 +10030,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10045,7 +10045,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10060,7 +10060,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10075,7 +10075,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10090,7 +10090,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10105,7 +10105,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10120,7 +10120,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10135,7 +10135,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10150,7 +10150,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10165,7 +10165,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10180,7 +10180,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10195,7 +10195,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10210,7 +10210,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10225,7 +10225,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10240,7 +10240,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10255,7 +10255,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10270,7 +10270,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10285,7 +10285,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10300,7 +10300,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10315,7 +10315,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10330,7 +10330,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10345,7 +10345,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10360,7 +10360,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10375,7 +10375,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10390,7 +10390,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10405,7 +10405,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10420,7 +10420,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10435,7 +10435,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10450,7 +10450,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10465,7 +10465,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10480,7 +10480,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10495,7 +10495,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10510,7 +10510,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10525,7 +10525,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10540,7 +10540,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10555,7 +10555,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10570,7 +10570,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10585,7 +10585,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10600,7 +10600,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10615,7 +10615,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10630,7 +10630,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10645,7 +10645,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10660,7 +10660,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10675,7 +10675,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10690,7 +10690,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10705,7 +10705,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10720,7 +10720,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10735,7 +10735,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10750,7 +10750,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10765,7 +10765,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10780,7 +10780,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10795,7 +10795,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10810,7 +10810,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10825,7 +10825,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10840,7 +10840,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10855,7 +10855,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10870,7 +10870,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10885,7 +10885,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10900,7 +10900,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10915,7 +10915,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10930,7 +10930,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10945,7 +10945,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10960,7 +10960,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10975,7 +10975,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -10990,7 +10990,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11005,7 +11005,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11020,7 +11020,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11035,7 +11035,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11050,7 +11050,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11065,7 +11065,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11080,7 +11080,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11095,7 +11095,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11110,7 +11110,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11125,7 +11125,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11140,7 +11140,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11155,7 +11155,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11170,7 +11170,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11185,7 +11185,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11200,7 +11200,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11215,7 +11215,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11230,7 +11230,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11245,7 +11245,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11260,7 +11260,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11275,7 +11275,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11290,7 +11290,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11305,7 +11305,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11320,7 +11320,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11335,7 +11335,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11350,7 +11350,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11365,7 +11365,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11380,7 +11380,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11395,7 +11395,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11410,7 +11410,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11425,7 +11425,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11440,7 +11440,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11455,7 +11455,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11470,7 +11470,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11485,7 +11485,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11500,7 +11500,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11515,7 +11515,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11530,7 +11530,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11545,7 +11545,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11560,7 +11560,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11575,7 +11575,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11590,7 +11590,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11605,7 +11605,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11620,7 +11620,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11635,7 +11635,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11650,7 +11650,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11665,7 +11665,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11680,7 +11680,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11695,7 +11695,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11710,7 +11710,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11725,7 +11725,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11740,7 +11740,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11755,7 +11755,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11770,7 +11770,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11785,7 +11785,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11800,7 +11800,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11815,7 +11815,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11830,7 +11830,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11845,7 +11845,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11860,7 +11860,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11875,7 +11875,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11890,7 +11890,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11905,7 +11905,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11920,7 +11920,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11935,7 +11935,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11950,7 +11950,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11965,7 +11965,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11980,7 +11980,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -11995,7 +11995,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12010,7 +12010,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12025,7 +12025,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12040,7 +12040,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12055,7 +12055,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12070,7 +12070,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12085,7 +12085,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12100,7 +12100,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12115,7 +12115,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12130,7 +12130,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12145,7 +12145,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12160,7 +12160,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12175,7 +12175,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12190,7 +12190,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12205,7 +12205,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12220,7 +12220,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12235,7 +12235,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12250,7 +12250,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12265,7 +12265,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12280,7 +12280,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12295,7 +12295,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12310,7 +12310,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12325,7 +12325,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12340,7 +12340,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12355,7 +12355,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12370,7 +12370,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12385,7 +12385,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12400,7 +12400,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12415,7 +12415,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12430,7 +12430,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12445,7 +12445,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12460,7 +12460,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12475,7 +12475,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12490,7 +12490,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12505,7 +12505,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12520,7 +12520,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12535,7 +12535,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12550,7 +12550,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12565,7 +12565,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12580,7 +12580,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12595,7 +12595,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12610,7 +12610,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12625,7 +12625,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12640,7 +12640,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12655,7 +12655,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12670,7 +12670,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12685,7 +12685,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12700,7 +12700,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12715,7 +12715,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12730,7 +12730,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12745,7 +12745,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12760,7 +12760,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12775,7 +12775,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12790,7 +12790,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12805,7 +12805,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12820,7 +12820,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12835,7 +12835,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12850,7 +12850,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12865,7 +12865,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12880,7 +12880,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12895,7 +12895,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12910,7 +12910,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12925,7 +12925,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12940,7 +12940,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12955,7 +12955,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12970,7 +12970,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -12985,7 +12985,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13000,7 +13000,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13015,7 +13015,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13030,7 +13030,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13045,7 +13045,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13060,7 +13060,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13075,7 +13075,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13090,7 +13090,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13105,7 +13105,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13120,7 +13120,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13135,7 +13135,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13150,7 +13150,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13165,7 +13165,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13180,7 +13180,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13195,7 +13195,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13210,7 +13210,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13225,7 +13225,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13240,7 +13240,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13255,7 +13255,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13270,7 +13270,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13285,7 +13285,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13300,7 +13300,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13315,7 +13315,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13330,7 +13330,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13345,7 +13345,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13360,7 +13360,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13375,7 +13375,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13390,7 +13390,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13405,7 +13405,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13420,7 +13420,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13435,7 +13435,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13450,7 +13450,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13465,7 +13465,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13480,7 +13480,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13495,7 +13495,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13510,7 +13510,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13525,7 +13525,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13540,7 +13540,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13555,7 +13555,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13570,7 +13570,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13585,7 +13585,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13600,7 +13600,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13615,7 +13615,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13630,7 +13630,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13645,7 +13645,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13660,7 +13660,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13675,7 +13675,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13690,7 +13690,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13705,7 +13705,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13720,7 +13720,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13735,7 +13735,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13750,7 +13750,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13765,7 +13765,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13780,7 +13780,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13795,7 +13795,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13810,7 +13810,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13825,7 +13825,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13840,7 +13840,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13855,7 +13855,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13870,7 +13870,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13885,7 +13885,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13900,7 +13900,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13915,7 +13915,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13930,7 +13930,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13945,7 +13945,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13960,7 +13960,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13975,7 +13975,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -13990,7 +13990,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14005,7 +14005,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14020,7 +14020,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14035,7 +14035,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14050,7 +14050,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14065,7 +14065,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14080,7 +14080,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14095,7 +14095,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14110,7 +14110,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14125,7 +14125,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14140,7 +14140,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14155,7 +14155,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14170,7 +14170,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14185,7 +14185,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14200,7 +14200,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14215,7 +14215,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14230,7 +14230,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14245,7 +14245,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14260,7 +14260,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14275,7 +14275,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14290,7 +14290,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14305,7 +14305,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14320,7 +14320,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14335,7 +14335,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14350,7 +14350,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14365,7 +14365,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14380,7 +14380,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14395,7 +14395,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14410,7 +14410,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14425,7 +14425,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14440,7 +14440,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14455,7 +14455,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14470,7 +14470,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14485,7 +14485,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14500,7 +14500,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14515,7 +14515,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14530,7 +14530,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14545,7 +14545,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14560,7 +14560,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14575,7 +14575,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14590,7 +14590,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14605,7 +14605,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14620,7 +14620,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14635,7 +14635,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14650,7 +14650,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14665,7 +14665,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14680,7 +14680,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14695,7 +14695,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14710,7 +14710,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14725,7 +14725,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14740,7 +14740,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14755,7 +14755,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14770,7 +14770,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14785,7 +14785,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14800,7 +14800,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14815,7 +14815,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14830,7 +14830,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14845,7 +14845,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14860,7 +14860,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14875,7 +14875,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14890,7 +14890,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14905,7 +14905,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14920,7 +14920,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14935,7 +14935,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14950,7 +14950,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14965,7 +14965,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14980,7 +14980,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -14995,7 +14995,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15010,7 +15010,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15025,7 +15025,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15040,7 +15040,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15055,7 +15055,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15070,7 +15070,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15085,7 +15085,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15100,7 +15100,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15115,7 +15115,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15130,7 +15130,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15145,7 +15145,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15160,7 +15160,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15175,7 +15175,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15190,7 +15190,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15205,7 +15205,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15220,7 +15220,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15235,7 +15235,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15250,7 +15250,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15265,7 +15265,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15280,7 +15280,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15295,7 +15295,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15310,7 +15310,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15325,7 +15325,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15340,7 +15340,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15355,7 +15355,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15370,7 +15370,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15385,7 +15385,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15400,7 +15400,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15415,7 +15415,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15430,7 +15430,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15445,7 +15445,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15460,7 +15460,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15475,7 +15475,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15490,7 +15490,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15505,7 +15505,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15520,7 +15520,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15535,7 +15535,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15550,7 +15550,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15565,7 +15565,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15580,7 +15580,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15595,7 +15595,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15610,7 +15610,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15625,7 +15625,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15640,7 +15640,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15655,7 +15655,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15670,7 +15670,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15685,7 +15685,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15700,7 +15700,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15715,7 +15715,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15730,7 +15730,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15745,7 +15745,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15760,7 +15760,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15775,7 +15775,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15790,7 +15790,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15805,7 +15805,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15820,7 +15820,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15835,7 +15835,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15850,7 +15850,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15865,7 +15865,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15880,7 +15880,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15895,7 +15895,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15910,7 +15910,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15925,7 +15925,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15940,7 +15940,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15955,7 +15955,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15970,7 +15970,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -15985,7 +15985,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16000,7 +16000,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16015,7 +16015,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16030,7 +16030,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16045,7 +16045,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16060,7 +16060,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16075,7 +16075,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16090,7 +16090,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16105,7 +16105,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16120,7 +16120,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16135,7 +16135,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16150,7 +16150,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16165,7 +16165,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16180,7 +16180,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16195,7 +16195,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16210,7 +16210,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16225,7 +16225,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16240,7 +16240,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16255,7 +16255,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16270,7 +16270,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16285,7 +16285,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16300,7 +16300,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16315,7 +16315,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16330,7 +16330,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16345,7 +16345,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16360,7 +16360,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16375,7 +16375,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16390,7 +16390,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16405,7 +16405,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16420,7 +16420,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16435,7 +16435,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16450,7 +16450,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16465,7 +16465,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16480,7 +16480,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16495,7 +16495,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16510,7 +16510,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16525,7 +16525,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16540,7 +16540,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16555,7 +16555,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16570,7 +16570,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16585,7 +16585,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16600,7 +16600,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16615,7 +16615,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16630,7 +16630,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16645,7 +16645,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16660,7 +16660,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16675,7 +16675,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16690,7 +16690,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16705,7 +16705,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16720,7 +16720,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16735,7 +16735,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16750,7 +16750,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16765,7 +16765,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16780,7 +16780,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16795,7 +16795,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16810,7 +16810,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16825,7 +16825,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16840,7 +16840,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16855,7 +16855,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16870,7 +16870,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16885,7 +16885,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16900,7 +16900,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16915,7 +16915,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16930,7 +16930,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16945,7 +16945,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16960,7 +16960,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16975,7 +16975,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -16990,7 +16990,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17005,7 +17005,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17020,7 +17020,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17035,7 +17035,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17050,7 +17050,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17065,7 +17065,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17080,7 +17080,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17095,7 +17095,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17110,7 +17110,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17125,7 +17125,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17140,7 +17140,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17155,7 +17155,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17170,7 +17170,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17185,7 +17185,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17200,7 +17200,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17215,7 +17215,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17230,7 +17230,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17245,7 +17245,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17260,7 +17260,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17275,7 +17275,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17290,7 +17290,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17305,7 +17305,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17320,7 +17320,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17335,7 +17335,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17350,7 +17350,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17365,7 +17365,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17380,7 +17380,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17395,7 +17395,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17410,7 +17410,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17425,7 +17425,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17440,7 +17440,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17455,7 +17455,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17470,7 +17470,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17485,7 +17485,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17500,7 +17500,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17515,7 +17515,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17530,7 +17530,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17545,7 +17545,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17560,7 +17560,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17575,7 +17575,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17590,7 +17590,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17605,7 +17605,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17620,7 +17620,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17635,7 +17635,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17650,7 +17650,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17665,7 +17665,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17680,7 +17680,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17695,7 +17695,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17710,7 +17710,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17725,7 +17725,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17740,7 +17740,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17755,7 +17755,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17770,7 +17770,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17785,7 +17785,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17800,7 +17800,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17815,7 +17815,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17830,7 +17830,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17845,7 +17845,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17860,7 +17860,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17875,7 +17875,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17890,7 +17890,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17905,7 +17905,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17920,7 +17920,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17935,7 +17935,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17950,7 +17950,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17965,7 +17965,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17980,7 +17980,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -17995,7 +17995,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18010,7 +18010,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18025,7 +18025,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18040,7 +18040,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18055,7 +18055,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18070,7 +18070,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18085,7 +18085,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18100,7 +18100,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18115,7 +18115,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18130,7 +18130,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18145,7 +18145,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18160,7 +18160,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18175,7 +18175,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18190,7 +18190,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18205,7 +18205,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18220,7 +18220,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18235,7 +18235,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18250,7 +18250,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18265,7 +18265,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18280,7 +18280,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18295,7 +18295,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18310,7 +18310,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18325,7 +18325,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18340,7 +18340,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18355,7 +18355,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18370,7 +18370,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18385,7 +18385,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18400,7 +18400,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18415,7 +18415,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18430,7 +18430,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18445,7 +18445,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18460,7 +18460,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18475,7 +18475,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18490,7 +18490,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18505,7 +18505,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18520,7 +18520,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18535,7 +18535,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18550,7 +18550,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18565,7 +18565,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18580,7 +18580,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18595,7 +18595,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18610,7 +18610,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18625,7 +18625,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18640,7 +18640,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18655,7 +18655,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18670,7 +18670,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18685,7 +18685,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18700,7 +18700,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18715,7 +18715,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18730,7 +18730,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18745,7 +18745,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18760,7 +18760,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18775,7 +18775,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18790,7 +18790,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18805,7 +18805,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18820,7 +18820,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18835,7 +18835,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18850,7 +18850,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18865,7 +18865,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18880,7 +18880,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18895,7 +18895,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18910,7 +18910,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18925,7 +18925,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18940,7 +18940,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18955,7 +18955,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18970,7 +18970,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -18985,7 +18985,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19000,7 +19000,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19015,7 +19015,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19030,7 +19030,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19045,7 +19045,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19060,7 +19060,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19075,7 +19075,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19090,7 +19090,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19105,7 +19105,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19120,7 +19120,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19135,7 +19135,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19150,7 +19150,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19165,7 +19165,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19180,7 +19180,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19195,7 +19195,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19210,7 +19210,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19225,7 +19225,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19240,7 +19240,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19255,7 +19255,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19270,7 +19270,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19285,7 +19285,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19300,7 +19300,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19315,7 +19315,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19330,7 +19330,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19345,7 +19345,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19360,7 +19360,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19375,7 +19375,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19390,7 +19390,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19405,7 +19405,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19420,7 +19420,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19435,7 +19435,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19450,7 +19450,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19465,7 +19465,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19480,7 +19480,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19495,7 +19495,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19510,7 +19510,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19525,7 +19525,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19540,7 +19540,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19555,7 +19555,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19570,7 +19570,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19585,7 +19585,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19600,7 +19600,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19615,7 +19615,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19630,7 +19630,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19645,7 +19645,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19660,7 +19660,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19675,7 +19675,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19690,7 +19690,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19705,7 +19705,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19720,7 +19720,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19735,7 +19735,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19750,7 +19750,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19765,7 +19765,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19780,7 +19780,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19795,7 +19795,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19810,7 +19810,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19825,7 +19825,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19840,7 +19840,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19855,7 +19855,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19870,7 +19870,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19885,7 +19885,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19900,7 +19900,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19915,7 +19915,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19930,7 +19930,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19945,7 +19945,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19960,7 +19960,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19975,7 +19975,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -19990,7 +19990,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20005,7 +20005,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20020,7 +20020,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20035,7 +20035,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20050,7 +20050,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20065,7 +20065,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20080,7 +20080,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20095,7 +20095,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20110,7 +20110,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20125,7 +20125,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20140,7 +20140,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20155,7 +20155,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20170,7 +20170,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20185,7 +20185,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20200,7 +20200,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20215,7 +20215,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20230,7 +20230,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20245,7 +20245,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20260,7 +20260,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20275,7 +20275,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20290,7 +20290,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20305,7 +20305,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20320,7 +20320,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20335,7 +20335,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20350,7 +20350,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20365,7 +20365,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20380,7 +20380,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20395,7 +20395,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20410,7 +20410,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20425,7 +20425,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20440,7 +20440,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20455,7 +20455,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20470,7 +20470,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20485,7 +20485,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20500,7 +20500,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20515,7 +20515,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20530,7 +20530,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20545,7 +20545,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20560,7 +20560,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20575,7 +20575,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20590,7 +20590,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20605,7 +20605,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20620,7 +20620,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20635,7 +20635,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20650,7 +20650,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20665,7 +20665,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20680,7 +20680,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20695,7 +20695,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20710,7 +20710,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20725,7 +20725,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20740,7 +20740,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20755,7 +20755,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20770,7 +20770,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20785,7 +20785,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20800,7 +20800,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20815,7 +20815,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20830,7 +20830,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20845,7 +20845,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20860,7 +20860,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20875,7 +20875,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20890,7 +20890,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20905,7 +20905,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20920,7 +20920,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20935,7 +20935,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20950,7 +20950,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20965,7 +20965,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20980,7 +20980,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -20995,7 +20995,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21010,7 +21010,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21025,7 +21025,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21040,7 +21040,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21055,7 +21055,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21070,7 +21070,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21085,7 +21085,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21100,7 +21100,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21115,7 +21115,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21130,7 +21130,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21145,7 +21145,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21160,7 +21160,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21175,7 +21175,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21190,7 +21190,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21205,7 +21205,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21220,7 +21220,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21235,7 +21235,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21250,7 +21250,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21265,7 +21265,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21280,7 +21280,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21295,7 +21295,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21310,7 +21310,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21325,7 +21325,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21340,7 +21340,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21355,7 +21355,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21370,7 +21370,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21385,7 +21385,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21400,7 +21400,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21415,7 +21415,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21430,7 +21430,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21445,7 +21445,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21460,7 +21460,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21475,7 +21475,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21490,7 +21490,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21505,7 +21505,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21520,7 +21520,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21535,7 +21535,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21550,7 +21550,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21565,7 +21565,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21580,7 +21580,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21595,7 +21595,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21610,7 +21610,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21625,7 +21625,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21640,7 +21640,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21655,7 +21655,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21670,7 +21670,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21685,7 +21685,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21700,7 +21700,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21715,7 +21715,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21730,7 +21730,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21745,7 +21745,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21760,7 +21760,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21775,7 +21775,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21790,7 +21790,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21805,7 +21805,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21820,7 +21820,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21835,7 +21835,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21850,7 +21850,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21865,7 +21865,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21880,7 +21880,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21895,7 +21895,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21910,7 +21910,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21925,7 +21925,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21940,7 +21940,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21955,7 +21955,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21970,7 +21970,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -21985,7 +21985,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22000,7 +22000,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22015,7 +22015,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22030,7 +22030,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22045,7 +22045,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22060,7 +22060,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22075,7 +22075,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22090,7 +22090,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22105,7 +22105,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22120,7 +22120,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22135,7 +22135,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22150,7 +22150,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22165,7 +22165,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22180,7 +22180,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22195,7 +22195,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22210,7 +22210,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22225,7 +22225,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22240,7 +22240,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22255,7 +22255,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22270,7 +22270,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22285,7 +22285,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22300,7 +22300,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22315,7 +22315,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22330,7 +22330,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22345,7 +22345,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22360,7 +22360,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22375,7 +22375,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22390,7 +22390,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22405,7 +22405,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22420,7 +22420,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22435,7 +22435,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22450,7 +22450,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22465,7 +22465,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22480,7 +22480,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22495,7 +22495,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22510,7 +22510,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22525,7 +22525,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22540,7 +22540,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22555,7 +22555,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22570,7 +22570,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22585,7 +22585,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22600,7 +22600,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22615,7 +22615,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22630,7 +22630,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22645,7 +22645,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22660,7 +22660,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22675,7 +22675,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22690,7 +22690,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22705,7 +22705,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22720,7 +22720,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22735,7 +22735,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22750,7 +22750,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22765,7 +22765,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22780,7 +22780,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22795,7 +22795,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22810,7 +22810,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22825,7 +22825,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22840,7 +22840,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22855,7 +22855,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22870,7 +22870,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22885,7 +22885,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22900,7 +22900,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22915,7 +22915,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22930,7 +22930,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22945,7 +22945,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22960,7 +22960,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22975,7 +22975,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -22990,7 +22990,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23005,7 +23005,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23020,7 +23020,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23035,7 +23035,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23050,7 +23050,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23065,7 +23065,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23080,7 +23080,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23095,7 +23095,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23110,7 +23110,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23125,7 +23125,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23140,7 +23140,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23155,7 +23155,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23170,7 +23170,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23185,7 +23185,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23200,7 +23200,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23215,7 +23215,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23230,7 +23230,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23245,7 +23245,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23260,7 +23260,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23275,7 +23275,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23290,7 +23290,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23305,7 +23305,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23320,7 +23320,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23335,7 +23335,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23350,7 +23350,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23365,7 +23365,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23380,7 +23380,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23395,7 +23395,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23410,7 +23410,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23425,7 +23425,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23440,7 +23440,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23455,7 +23455,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23470,7 +23470,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23485,7 +23485,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23500,7 +23500,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23515,7 +23515,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23530,7 +23530,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23545,7 +23545,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23560,7 +23560,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23575,7 +23575,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23590,7 +23590,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23605,7 +23605,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23620,7 +23620,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23635,7 +23635,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23650,7 +23650,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23665,7 +23665,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23680,7 +23680,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23695,7 +23695,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23710,7 +23710,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23725,7 +23725,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23740,7 +23740,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23755,7 +23755,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23770,7 +23770,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23785,7 +23785,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23800,7 +23800,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23815,7 +23815,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23830,7 +23830,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23845,7 +23845,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23860,7 +23860,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23875,7 +23875,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23890,7 +23890,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23905,7 +23905,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23920,7 +23920,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23935,7 +23935,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23950,7 +23950,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23965,7 +23965,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23980,7 +23980,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -23995,7 +23995,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24010,7 +24010,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24025,7 +24025,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24040,7 +24040,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24055,7 +24055,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24070,7 +24070,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24085,7 +24085,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24100,7 +24100,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24115,7 +24115,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24130,7 +24130,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24145,7 +24145,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24160,7 +24160,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24175,7 +24175,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24190,7 +24190,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24205,7 +24205,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24220,7 +24220,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24235,7 +24235,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24250,7 +24250,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24265,7 +24265,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24280,7 +24280,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24295,7 +24295,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24310,7 +24310,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24325,7 +24325,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24340,7 +24340,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24355,7 +24355,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24370,7 +24370,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24385,7 +24385,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24400,7 +24400,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24415,7 +24415,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24430,7 +24430,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24445,7 +24445,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24460,7 +24460,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24475,7 +24475,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24490,7 +24490,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24505,7 +24505,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24520,7 +24520,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24535,7 +24535,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24550,7 +24550,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24565,7 +24565,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24580,7 +24580,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24595,7 +24595,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24610,7 +24610,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24625,7 +24625,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24640,7 +24640,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24655,7 +24655,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24670,7 +24670,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24685,7 +24685,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24700,7 +24700,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24715,7 +24715,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24730,7 +24730,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24745,7 +24745,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24760,7 +24760,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24775,7 +24775,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24790,7 +24790,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24805,7 +24805,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24820,7 +24820,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24835,7 +24835,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24850,7 +24850,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24865,7 +24865,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24880,7 +24880,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24895,7 +24895,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24910,7 +24910,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24925,7 +24925,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24940,7 +24940,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24955,7 +24955,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24970,7 +24970,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -24985,7 +24985,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25000,7 +25000,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25015,7 +25015,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25030,7 +25030,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25045,7 +25045,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25060,7 +25060,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25075,7 +25075,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25090,7 +25090,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25105,7 +25105,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25120,7 +25120,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25135,7 +25135,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25150,7 +25150,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25165,7 +25165,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25180,7 +25180,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25195,7 +25195,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25210,7 +25210,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25225,7 +25225,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25240,7 +25240,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25255,7 +25255,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25270,7 +25270,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25285,7 +25285,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25300,7 +25300,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25315,7 +25315,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25330,7 +25330,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25345,7 +25345,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25360,7 +25360,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25375,7 +25375,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25390,7 +25390,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25405,7 +25405,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25420,7 +25420,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25435,7 +25435,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25450,7 +25450,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25465,7 +25465,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25480,7 +25480,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25495,7 +25495,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25510,7 +25510,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25525,7 +25525,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25540,7 +25540,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25555,7 +25555,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25570,7 +25570,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25585,7 +25585,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25600,7 +25600,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25615,7 +25615,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25630,7 +25630,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25645,7 +25645,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25660,7 +25660,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25675,7 +25675,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25690,7 +25690,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25705,7 +25705,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25720,7 +25720,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25735,7 +25735,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25750,7 +25750,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25765,7 +25765,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25780,7 +25780,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25795,7 +25795,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25810,7 +25810,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25825,7 +25825,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25840,7 +25840,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25855,7 +25855,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25870,7 +25870,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25885,7 +25885,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25900,7 +25900,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25915,7 +25915,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25930,7 +25930,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25945,7 +25945,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25960,7 +25960,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25975,7 +25975,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -25990,7 +25990,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26005,7 +26005,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26020,7 +26020,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26035,7 +26035,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26050,7 +26050,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26065,7 +26065,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26080,7 +26080,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26095,7 +26095,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26110,7 +26110,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26125,7 +26125,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26140,7 +26140,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26155,7 +26155,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26170,7 +26170,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26185,7 +26185,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26200,7 +26200,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26215,7 +26215,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26230,7 +26230,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26245,7 +26245,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26260,7 +26260,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26275,7 +26275,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26290,7 +26290,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26305,7 +26305,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26320,7 +26320,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26335,7 +26335,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26350,7 +26350,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26365,7 +26365,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26380,7 +26380,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26395,7 +26395,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26410,7 +26410,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26425,7 +26425,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26440,7 +26440,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26455,7 +26455,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26470,7 +26470,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26485,7 +26485,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26500,7 +26500,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26515,7 +26515,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26530,7 +26530,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26545,7 +26545,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26560,7 +26560,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26575,7 +26575,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26590,7 +26590,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26605,7 +26605,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26620,7 +26620,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26635,7 +26635,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26650,7 +26650,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26665,7 +26665,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26680,7 +26680,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26695,7 +26695,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26710,7 +26710,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26725,7 +26725,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26740,7 +26740,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26755,7 +26755,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26770,7 +26770,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26785,7 +26785,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26800,7 +26800,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26815,7 +26815,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26830,7 +26830,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26845,7 +26845,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26860,7 +26860,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26875,7 +26875,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26890,7 +26890,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26905,7 +26905,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26920,7 +26920,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26935,7 +26935,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26950,7 +26950,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26965,7 +26965,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26980,7 +26980,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -26995,7 +26995,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27010,7 +27010,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27025,7 +27025,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27040,7 +27040,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27055,7 +27055,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27070,7 +27070,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27085,7 +27085,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27100,7 +27100,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27115,7 +27115,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27130,7 +27130,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27145,7 +27145,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27160,7 +27160,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27175,7 +27175,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27190,7 +27190,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27205,7 +27205,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27220,7 +27220,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27235,7 +27235,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27250,7 +27250,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27265,7 +27265,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27280,7 +27280,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27295,7 +27295,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27310,7 +27310,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27325,7 +27325,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27340,7 +27340,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27355,7 +27355,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27370,7 +27370,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27385,7 +27385,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27400,7 +27400,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27415,7 +27415,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27430,7 +27430,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27445,7 +27445,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27460,7 +27460,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27475,7 +27475,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27490,7 +27490,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27505,7 +27505,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27520,7 +27520,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27535,7 +27535,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27550,7 +27550,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27565,7 +27565,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27580,7 +27580,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27595,7 +27595,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27610,7 +27610,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27625,7 +27625,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27640,7 +27640,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27655,7 +27655,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27670,7 +27670,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27685,7 +27685,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27700,7 +27700,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27715,7 +27715,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27730,7 +27730,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27745,7 +27745,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27760,7 +27760,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27775,7 +27775,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27790,7 +27790,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27805,7 +27805,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27820,7 +27820,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27835,7 +27835,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27850,7 +27850,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27865,7 +27865,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27880,7 +27880,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27895,7 +27895,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27910,7 +27910,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27925,7 +27925,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27940,7 +27940,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27955,7 +27955,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27970,7 +27970,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -27985,7 +27985,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28000,7 +28000,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28015,7 +28015,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28030,7 +28030,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28045,7 +28045,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28060,7 +28060,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28075,7 +28075,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28090,7 +28090,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28105,7 +28105,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28120,7 +28120,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28135,7 +28135,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28150,7 +28150,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28165,7 +28165,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28180,7 +28180,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28195,7 +28195,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28210,7 +28210,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28225,7 +28225,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28240,7 +28240,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28255,7 +28255,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28270,7 +28270,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28285,7 +28285,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28300,7 +28300,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28315,7 +28315,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28330,7 +28330,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28345,7 +28345,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28360,7 +28360,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28375,7 +28375,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28390,7 +28390,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28405,7 +28405,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28420,7 +28420,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28435,7 +28435,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28450,7 +28450,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28465,7 +28465,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28480,7 +28480,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28495,7 +28495,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28510,7 +28510,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28525,7 +28525,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28540,7 +28540,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28555,7 +28555,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28570,7 +28570,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28585,7 +28585,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28600,7 +28600,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28615,7 +28615,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28630,7 +28630,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28645,7 +28645,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28660,7 +28660,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28675,7 +28675,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28690,7 +28690,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28705,7 +28705,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28720,7 +28720,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28735,7 +28735,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28750,7 +28750,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28765,7 +28765,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28780,7 +28780,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28795,7 +28795,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28810,7 +28810,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28825,7 +28825,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28840,7 +28840,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28855,7 +28855,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28870,7 +28870,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28885,7 +28885,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28900,7 +28900,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28915,7 +28915,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28930,7 +28930,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28945,7 +28945,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28960,7 +28960,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28975,7 +28975,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -28990,7 +28990,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29005,7 +29005,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29020,7 +29020,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29035,7 +29035,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29050,7 +29050,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29065,7 +29065,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29080,7 +29080,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29095,7 +29095,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29110,7 +29110,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29125,7 +29125,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29140,7 +29140,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29155,7 +29155,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29170,7 +29170,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29185,7 +29185,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29200,7 +29200,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29215,7 +29215,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29230,7 +29230,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29245,7 +29245,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29260,7 +29260,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29275,7 +29275,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29290,7 +29290,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29305,7 +29305,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29320,7 +29320,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29335,7 +29335,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29350,7 +29350,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29365,7 +29365,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29380,7 +29380,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29395,7 +29395,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29410,7 +29410,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29425,7 +29425,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29440,7 +29440,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29455,7 +29455,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29470,7 +29470,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29485,7 +29485,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29500,7 +29500,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29515,7 +29515,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29530,7 +29530,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29545,7 +29545,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29560,7 +29560,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29575,7 +29575,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29590,7 +29590,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29605,7 +29605,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29620,7 +29620,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29635,7 +29635,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29650,7 +29650,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29665,7 +29665,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29680,7 +29680,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29695,7 +29695,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29710,7 +29710,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29725,7 +29725,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29740,7 +29740,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29755,7 +29755,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29770,7 +29770,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29785,7 +29785,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29800,7 +29800,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29815,7 +29815,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29830,7 +29830,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29845,7 +29845,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29860,7 +29860,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29875,7 +29875,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29890,7 +29890,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29905,7 +29905,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29920,7 +29920,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29935,7 +29935,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29950,7 +29950,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29965,7 +29965,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29980,7 +29980,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -29995,7 +29995,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30010,7 +30010,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30025,7 +30025,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30040,7 +30040,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30055,7 +30055,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30070,7 +30070,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30085,7 +30085,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30100,7 +30100,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30115,7 +30115,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30130,7 +30130,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30145,7 +30145,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30160,7 +30160,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30175,7 +30175,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30190,7 +30190,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30205,7 +30205,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30220,7 +30220,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30235,7 +30235,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30250,7 +30250,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30265,7 +30265,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30280,7 +30280,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30295,7 +30295,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30310,7 +30310,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30325,7 +30325,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30340,7 +30340,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30355,7 +30355,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30370,7 +30370,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30385,7 +30385,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30400,7 +30400,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30415,7 +30415,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30430,7 +30430,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30445,7 +30445,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30460,7 +30460,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30475,7 +30475,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30490,7 +30490,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30505,7 +30505,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30520,7 +30520,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30535,7 +30535,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30550,7 +30550,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30565,7 +30565,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30580,7 +30580,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30595,7 +30595,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30610,7 +30610,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30625,7 +30625,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30640,7 +30640,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30655,7 +30655,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30670,7 +30670,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30685,7 +30685,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30700,7 +30700,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30715,7 +30715,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30730,7 +30730,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30745,7 +30745,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30760,7 +30760,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30775,7 +30775,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30790,7 +30790,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30805,7 +30805,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30820,7 +30820,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30835,7 +30835,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30850,7 +30850,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30865,7 +30865,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30880,7 +30880,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30895,7 +30895,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30910,7 +30910,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30925,7 +30925,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30940,7 +30940,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30955,7 +30955,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30970,7 +30970,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -30985,7 +30985,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31000,7 +31000,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31015,7 +31015,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31030,7 +31030,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31045,7 +31045,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31060,7 +31060,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31075,7 +31075,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31090,7 +31090,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31105,7 +31105,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31120,7 +31120,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31135,7 +31135,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31150,7 +31150,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31165,7 +31165,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31180,7 +31180,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31195,7 +31195,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31210,7 +31210,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31225,7 +31225,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31240,7 +31240,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31255,7 +31255,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31270,7 +31270,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31285,7 +31285,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31300,7 +31300,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31315,7 +31315,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31330,7 +31330,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31345,7 +31345,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31360,7 +31360,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31375,7 +31375,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31390,7 +31390,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31405,7 +31405,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31420,7 +31420,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31435,7 +31435,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31450,7 +31450,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31465,7 +31465,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31480,7 +31480,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31495,7 +31495,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31510,7 +31510,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31525,7 +31525,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31540,7 +31540,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31555,7 +31555,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31570,7 +31570,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31585,7 +31585,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31600,7 +31600,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31615,7 +31615,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31630,7 +31630,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31645,7 +31645,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31660,7 +31660,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31675,7 +31675,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31690,7 +31690,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31705,7 +31705,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31720,7 +31720,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31735,7 +31735,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31750,7 +31750,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31765,7 +31765,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31780,7 +31780,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31795,7 +31795,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31810,7 +31810,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31825,7 +31825,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31840,7 +31840,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31855,7 +31855,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31870,7 +31870,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31885,7 +31885,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31900,7 +31900,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31915,7 +31915,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31930,7 +31930,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31945,7 +31945,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31960,7 +31960,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31975,7 +31975,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -31990,7 +31990,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32005,7 +32005,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32020,7 +32020,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32035,7 +32035,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32050,7 +32050,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32065,7 +32065,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32080,7 +32080,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32095,7 +32095,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32110,7 +32110,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32125,7 +32125,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32140,7 +32140,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32155,7 +32155,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32170,7 +32170,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32185,7 +32185,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32200,7 +32200,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32215,7 +32215,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32230,7 +32230,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32245,7 +32245,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32260,7 +32260,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32275,7 +32275,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32290,7 +32290,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32305,7 +32305,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32320,7 +32320,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32335,7 +32335,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32350,7 +32350,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32365,7 +32365,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32380,7 +32380,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32395,7 +32395,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32410,7 +32410,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32425,7 +32425,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32440,7 +32440,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32455,7 +32455,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32470,7 +32470,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32485,7 +32485,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32500,7 +32500,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32515,7 +32515,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32530,7 +32530,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32545,7 +32545,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32560,7 +32560,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32575,7 +32575,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32590,7 +32590,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32605,7 +32605,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32620,7 +32620,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32635,7 +32635,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32650,7 +32650,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32665,7 +32665,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32680,7 +32680,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32695,7 +32695,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32710,7 +32710,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32725,7 +32725,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32740,7 +32740,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32755,7 +32755,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32770,7 +32770,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32785,7 +32785,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32800,7 +32800,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32815,7 +32815,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32830,7 +32830,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32845,7 +32845,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32860,7 +32860,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32875,7 +32875,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32890,7 +32890,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32905,7 +32905,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32920,7 +32920,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32935,7 +32935,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32950,7 +32950,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32965,7 +32965,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32980,7 +32980,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -32995,7 +32995,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33010,7 +33010,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33025,7 +33025,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33040,7 +33040,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33055,7 +33055,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33070,7 +33070,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33085,7 +33085,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33100,7 +33100,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33115,7 +33115,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33130,7 +33130,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33145,7 +33145,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33160,7 +33160,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33175,7 +33175,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33190,7 +33190,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33205,7 +33205,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33220,7 +33220,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33235,7 +33235,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33250,7 +33250,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33265,7 +33265,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33280,7 +33280,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33295,7 +33295,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33310,7 +33310,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33325,7 +33325,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33340,7 +33340,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33355,7 +33355,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33370,7 +33370,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33385,7 +33385,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33400,7 +33400,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33415,7 +33415,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33430,7 +33430,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33445,7 +33445,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33460,7 +33460,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33475,7 +33475,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33490,7 +33490,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33505,7 +33505,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33520,7 +33520,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33535,7 +33535,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33550,7 +33550,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33565,7 +33565,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33580,7 +33580,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33595,7 +33595,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33610,7 +33610,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33625,7 +33625,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33640,7 +33640,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33655,7 +33655,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33670,7 +33670,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33685,7 +33685,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33700,7 +33700,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33715,7 +33715,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33730,7 +33730,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33745,7 +33745,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33760,7 +33760,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33775,7 +33775,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33790,7 +33790,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33805,7 +33805,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33820,7 +33820,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33835,7 +33835,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33850,7 +33850,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33865,7 +33865,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33880,7 +33880,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33895,7 +33895,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33910,7 +33910,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33925,7 +33925,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33940,7 +33940,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33955,7 +33955,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33970,7 +33970,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -33985,7 +33985,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34000,7 +34000,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34015,7 +34015,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34030,7 +34030,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34045,7 +34045,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34060,7 +34060,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34075,7 +34075,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34090,7 +34090,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34105,7 +34105,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34120,7 +34120,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34135,7 +34135,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34150,7 +34150,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34165,7 +34165,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34180,7 +34180,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34195,7 +34195,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34210,7 +34210,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34225,7 +34225,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34240,7 +34240,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34255,7 +34255,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34270,7 +34270,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34285,7 +34285,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34300,7 +34300,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34315,7 +34315,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34330,7 +34330,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34345,7 +34345,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34360,7 +34360,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34375,7 +34375,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34390,7 +34390,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34405,7 +34405,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34420,7 +34420,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34435,7 +34435,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34450,7 +34450,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34465,7 +34465,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34480,7 +34480,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34495,7 +34495,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34510,7 +34510,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34525,7 +34525,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34540,7 +34540,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34555,7 +34555,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34570,7 +34570,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34585,7 +34585,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34600,7 +34600,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34615,7 +34615,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34630,7 +34630,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34645,7 +34645,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34660,7 +34660,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34675,7 +34675,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34690,7 +34690,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34705,7 +34705,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34720,7 +34720,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34735,7 +34735,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34750,7 +34750,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34765,7 +34765,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34780,7 +34780,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34795,7 +34795,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34810,7 +34810,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34825,7 +34825,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34840,7 +34840,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34855,7 +34855,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34870,7 +34870,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34885,7 +34885,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34900,7 +34900,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34915,7 +34915,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34930,7 +34930,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34945,7 +34945,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34960,7 +34960,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34975,7 +34975,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -34990,7 +34990,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35005,7 +35005,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35020,7 +35020,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35035,7 +35035,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35050,7 +35050,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35065,7 +35065,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35080,7 +35080,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35095,7 +35095,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35110,7 +35110,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35125,7 +35125,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35140,7 +35140,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35155,7 +35155,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35170,7 +35170,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35185,7 +35185,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35200,7 +35200,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35215,7 +35215,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35230,7 +35230,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35245,7 +35245,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35260,7 +35260,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35275,7 +35275,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35290,7 +35290,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35305,7 +35305,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35320,7 +35320,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35335,7 +35335,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35350,7 +35350,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35365,7 +35365,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35380,7 +35380,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35395,7 +35395,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35410,7 +35410,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35425,7 +35425,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35440,7 +35440,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35455,7 +35455,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35470,7 +35470,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35485,7 +35485,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35500,7 +35500,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35515,7 +35515,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35530,7 +35530,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35545,7 +35545,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35560,7 +35560,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35575,7 +35575,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35590,7 +35590,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35605,7 +35605,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35620,7 +35620,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35635,7 +35635,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35650,7 +35650,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35665,7 +35665,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35680,7 +35680,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35695,7 +35695,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35710,7 +35710,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35725,7 +35725,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35740,7 +35740,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35755,7 +35755,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35770,7 +35770,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35785,7 +35785,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35800,7 +35800,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35815,7 +35815,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35830,7 +35830,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35845,7 +35845,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35860,7 +35860,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35875,7 +35875,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35890,7 +35890,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35905,7 +35905,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35920,7 +35920,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35935,7 +35935,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35950,7 +35950,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35965,7 +35965,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35980,7 +35980,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -35995,7 +35995,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36010,7 +36010,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36025,7 +36025,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36040,7 +36040,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36055,7 +36055,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36070,7 +36070,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36085,7 +36085,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36100,7 +36100,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36115,7 +36115,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36130,7 +36130,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36145,7 +36145,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36160,7 +36160,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36175,7 +36175,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36190,7 +36190,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36205,7 +36205,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36220,7 +36220,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36235,7 +36235,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36250,7 +36250,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36265,7 +36265,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36280,7 +36280,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36295,7 +36295,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36310,7 +36310,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36325,7 +36325,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36340,7 +36340,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36355,7 +36355,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36370,7 +36370,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36385,7 +36385,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36400,7 +36400,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36415,7 +36415,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36430,7 +36430,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36445,7 +36445,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36460,7 +36460,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36475,7 +36475,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36490,7 +36490,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36505,7 +36505,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36520,7 +36520,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36535,7 +36535,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36550,7 +36550,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36565,7 +36565,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36580,7 +36580,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36595,7 +36595,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36610,7 +36610,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36625,7 +36625,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36640,7 +36640,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36655,7 +36655,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36670,7 +36670,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36685,7 +36685,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36700,7 +36700,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36715,7 +36715,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36730,7 +36730,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36745,7 +36745,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36760,7 +36760,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36775,7 +36775,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36790,7 +36790,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36805,7 +36805,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36820,7 +36820,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36835,7 +36835,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36850,7 +36850,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36865,7 +36865,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36880,7 +36880,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36895,7 +36895,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36910,7 +36910,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36925,7 +36925,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36940,7 +36940,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36955,7 +36955,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36970,7 +36970,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -36985,7 +36985,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37000,7 +37000,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37015,7 +37015,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37030,7 +37030,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37045,7 +37045,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37060,7 +37060,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37075,7 +37075,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37090,7 +37090,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37105,7 +37105,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37120,7 +37120,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37135,7 +37135,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37150,7 +37150,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37165,7 +37165,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37180,7 +37180,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37195,7 +37195,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37210,7 +37210,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37225,7 +37225,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37240,7 +37240,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37255,7 +37255,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37270,7 +37270,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37285,7 +37285,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37300,7 +37300,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37315,7 +37315,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37330,7 +37330,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37345,7 +37345,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37360,7 +37360,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37375,7 +37375,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37390,7 +37390,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37405,7 +37405,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37420,7 +37420,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37435,7 +37435,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37450,7 +37450,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37465,7 +37465,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37480,7 +37480,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37495,7 +37495,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37510,7 +37510,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37525,7 +37525,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37540,7 +37540,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37555,7 +37555,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37570,7 +37570,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37585,7 +37585,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37600,7 +37600,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37615,7 +37615,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37630,7 +37630,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37645,7 +37645,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37660,7 +37660,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37675,7 +37675,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37690,7 +37690,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37705,7 +37705,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37720,7 +37720,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37735,7 +37735,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37750,7 +37750,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37765,7 +37765,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37780,7 +37780,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37795,7 +37795,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37810,7 +37810,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37825,7 +37825,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37840,7 +37840,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37855,7 +37855,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37870,7 +37870,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37885,7 +37885,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37900,7 +37900,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37915,7 +37915,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37930,7 +37930,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37945,7 +37945,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37960,7 +37960,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37975,7 +37975,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -37990,7 +37990,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -38005,7 +38005,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -38020,7 +38020,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -38035,7 +38035,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -38050,7 +38050,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -38065,7 +38065,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -38080,7 +38080,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -38095,7 +38095,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -38110,7 +38110,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -38125,7 +38125,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -38155,7 +38155,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", ) @@ -38170,7 +38170,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3 ref + G3 contributie""", ) @@ -38185,7 +38185,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3 ref + G3 contributie""", ) @@ -38200,7 +38200,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3 ref + G3 contributie""", ) @@ -38530,7 +38530,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146]""", ) @@ -38545,7 +38545,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146]""", ) @@ -38560,7 +38560,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146]""", ) @@ -38575,7 +38575,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146]""", ) @@ -38590,7 +38590,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146]""", ) @@ -38605,7 +38605,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146]""", ) @@ -38620,7 +38620,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran et al. [8] in his reaction type 20. Based on recommendations of Chen and Bozzelli [57]""", ) @@ -38635,7 +38635,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran et al. [8] in his reaction type 20. Based on recommendations of Chen and Bozzelli [57]""", ) @@ -38650,7 +38650,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran et al. [8] in his reaction type 20. Based on recommendations of Chen and Bozzelli [57]""", ) @@ -38665,7 +38665,7 @@ Tmin = (200, 'K'), Tmax = (1100, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Baulch et al. [94] literature review.""", ) @@ -38680,7 +38680,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang et al. [89] literature review.""", ) @@ -38695,7 +38695,7 @@ Tmin = (298, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""Knyazev et al. [147]""", ) @@ -38710,7 +38710,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang et al. [90] literature review.""", ) @@ -38725,7 +38725,7 @@ Tmin = (1260, 'K'), Tmax = (1310, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Weissman and Benson [148] Estimated values.""", ) @@ -38740,7 +38740,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang et al. [89] literature review.""", ) @@ -38755,7 +38755,7 @@ Tmin = (500, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [149] experiments and limited review.""", ) @@ -38770,7 +38770,7 @@ Tmin = (298, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Knyazev et al. [150]""", ) @@ -38785,7 +38785,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [93] literature review.""", ) @@ -38800,7 +38800,7 @@ Tmin = (762, 'K'), Tmax = (811, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Barbe et al. [151] Data are estimated.""", ) @@ -38815,7 +38815,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [93] literature review.""", ) @@ -38830,7 +38830,7 @@ Tmin = (743, 'K'), Tmax = (772, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Perrin et al. [152] Data are estimated.""", ) @@ -38845,7 +38845,7 @@ Tmin = (712, 'K'), Tmax = (779, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Knyazev et al. [153]""", ) @@ -38860,7 +38860,7 @@ Tmin = (391, 'K'), Tmax = (449, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Seres et al. [154] Data derived from fitting a complex mechanism.""", ) @@ -38875,7 +38875,7 @@ Tmin = (500, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [149] experiments and limited review.""", ) @@ -38890,7 +38890,7 @@ Tmin = (298, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Knyazev et al. [147]""", ) @@ -38905,7 +38905,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [93] literature review.""", ) @@ -38920,7 +38920,7 @@ Tmin = (560, 'K'), Tmax = (650, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Slagle et al. [155] Data derived from detailed balance/reverse rate.""", ) @@ -38935,7 +38935,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146]""", ) @@ -38950,7 +38950,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146]""", ) @@ -38965,7 +38965,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146]""", ) @@ -38980,7 +38980,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146]""", ) @@ -38995,7 +38995,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146]""", ) @@ -39010,7 +39010,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran et al. [8] in his reaction type 3. Based on recommendations of Allara and Shaw [146]""", ) @@ -39025,7 +39025,7 @@ Tmin = (573, 'K'), Tmax = (595, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Scherzer et al. [156] Data derived from fitting a complex mechanism.""", ) @@ -39040,7 +39040,7 @@ Tmin = (350, 'K'), Tmax = (1200, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang et al. [157]""", ) @@ -39055,7 +39055,7 @@ Tmin = (996, 'K'), Tmax = (1180, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Tsang [158] Data is estimated.""", ) @@ -39070,7 +39070,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran et al. [8] in his reaction type 18.""", ) @@ -39085,7 +39085,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran et al. [8] in his reaction type 18.""", ) @@ -39100,7 +39100,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Bozzelli et al. [144] based on CH3 addition to CO (Anastasi and Maw)""", ) @@ -39115,7 +39115,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran esitmation [159] in DME oxidation modeling for ketohydroperoxide decomposition.""", ) @@ -39130,7 +39130,7 @@ Tmin = (333, 'K'), Tmax = (363, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Knoll et al. [160] Data derived from fitting a complex mechanism.""", ) @@ -39145,7 +39145,7 @@ Tmin = (413, 'K'), Tmax = (563, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Knoll et al. [161]""", ) @@ -39160,7 +39160,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Warnatz [134] literature review.""", ) @@ -39175,7 +39175,7 @@ Tmin = (370, 'K'), Tmax = (478, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""E.W. Diau and M.C. Lin [162] RRK(M) extrapolation.""", ) @@ -39190,7 +39190,7 @@ Tmin = (373, 'K'), Tmax = (473, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Kerr et al. [163] literature review.""", ) @@ -39205,7 +39205,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [93] literature review.""", ) @@ -39220,7 +39220,7 @@ Tmin = (363, 'K'), Tmax = (577, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Kerr et al. [163] literature review.""", ) @@ -39235,7 +39235,7 @@ Tmin = (373, 'K'), Tmax = (493, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Dominguez et al. [164] Data derived from fitting a complex mechanism.""", ) @@ -39250,7 +39250,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Weissman et al. [121] Transition state theory.""", ) @@ -39265,7 +39265,7 @@ Tmin = (700, 'K'), Tmax = (1300, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Duran et al. [165] Ab initio.""", ) @@ -39280,7 +39280,7 @@ Tmin = (700, 'K'), Tmax = (1300, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Duran et al. [165] Ab initio.""", ) @@ -39295,7 +39295,7 @@ Tmin = (298, 'K'), Tmax = (1100, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Baulch et al. [95] literature review.""", ) @@ -39310,7 +39310,7 @@ Tmin = (250, 'K'), Tmax = (2500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Miller et al. [166] Transition state theory.""", ) @@ -39325,7 +39325,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Bozzelli et al. [144] based on CH3 addition to C2H2 (NIST)""", ) @@ -39333,14 +39333,14 @@ index = 3055, label = "Cds-HH_Cds-HH;CdsJ=Cdd", kinetics = ArrheniusEP( - A = (1.04E+00, 'cm^3/(mol*s)'), + A = (1.04, 'cm^3/(mol*s)'), n = 3.05, alpha = 0, E0 = (13.1, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""A.G. Vandeputte, BMK/cbsb7 no 1D-HR (slow anyway)""", ) @@ -39348,32 +39348,17 @@ index = 3056, label = "Ct-H_Ct-H;CdsJ=Cdd", kinetics = ArrheniusEP( - A = (1.70E+05, 'cm^3/(mol*s)'), + A = (170000, 'cm^3/(mol*s)'), n = 1.64, alpha = 0, E0 = (13.8, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""A.G. Vandeputte, BMK/cbsb7 no 1D-HR (slow anyway)""", ) -entry( - index = 3134, - label = "Ca_Cds-HH;CdsJ=Cdd", - kinetics = ArrheniusEP( - A = (1.04E+00, 'cm^3/(mol*s)'), - n = 3.05, - alpha = 0, - E0 = (13.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""A.G. Vandeputte estimate. Equal to Cds-HH_Cds-HH;CdsJ=Cdd""", -) - entry( index = 3056, label = "CO-NdH_O;OJ-O2s", @@ -39385,7 +39370,7 @@ Tmin = (300, 'K'), Tmax = (1600, 'K'), ), - rank = 5, + rank = 10, ) entry( @@ -39399,7 +39384,7 @@ Tmin = (300, 'K'), Tmax = (1600, 'K'), ), - rank = 5, + rank = 10, ) entry( @@ -39413,7 +39398,7 @@ Tmin = (300, 'K'), Tmax = (1600, 'K'), ), - rank = 5, + rank = 10, ) entry( @@ -39427,7 +39412,7 @@ Tmin = (300, 'K'), Tmax = (1600, 'K'), ), - rank = 5, + rank = 10, ) entry( @@ -39441,7 +39426,7 @@ Tmin = (400, 'K'), Tmax = (1100, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""pp, CBS-QB3 calculations, with hindered rotor treatment.""", ) @@ -39456,7 +39441,7 @@ Tmin = (400, 'K'), Tmax = (1100, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""ps, CBS-QB3 calculations, with hindered rotor treatment.""", ) @@ -39471,7 +39456,7 @@ Tmin = (400, 'K'), Tmax = (1100, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""pt, CBS-QB3 calculations, with hindered rotor treatment.""", ) @@ -39486,7 +39471,7 @@ Tmin = (400, 'K'), Tmax = (1100, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""sp, CBS-QB3 calculations, with hindered rotor treatment.""", ) @@ -39501,7 +39486,7 @@ Tmin = (400, 'K'), Tmax = (1100, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""ss, CBS-QB3 calculations, with hindered rotor treatment.""", ) @@ -39516,7 +39501,7 @@ Tmin = (400, 'K'), Tmax = (1100, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""st, CBS-QB3 calculations, with hindered rotor treatment.""", ) @@ -39531,7 +39516,7 @@ Tmin = (400, 'K'), Tmax = (1100, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""tp, CBS-QB3 calculations, with hindered rotor treatment.""", ) @@ -39546,7 +39531,7 @@ Tmin = (400, 'K'), Tmax = (1100, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""ts, CBS-QB3 calculations, with hindered rotor treatment.""", ) @@ -39561,7 +39546,7 @@ Tmin = (400, 'K'), Tmax = (1100, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""tt, CBS-QB3 calculations, with hindered rotor treatment.""", ) @@ -39569,20 +39554,21 @@ index = 3069, label = "Cds-HH_Cds-CsH;OJ_pri", kinetics = ArrheniusEP( - A = (3.2E+5, 'cm^3/(mol*s)'), + A = (320000, 'cm^3/(mol*s)'), n = 2.03, alpha = 0, E0 = (-3.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, - shortDesc = "propene+OH rate coefficient", - longDesc = """ + rank = 5, + shortDesc = u"""propene+OH rate coefficient""", + longDesc = +u""" Ref Ab Initio Kinetics for the Decomposition of Hydroxybutyl and Butoxy Radicals of n-Butanol,Zhang P.,Klippenstein S.K.,Law C.K. The thermochemistry for the species is obtained from Mike's n-butanol paper dx.doi.org/10.1016/j.combustflame.2010.06.002 -Original rate is too high (~ factor of 10) replaced with propene+OH rate coefficient - """, +Original rate is too high (~ factor of 10) replaced with propene+OH rate coefficient +""", ) entry( @@ -39596,7 +39582,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, ) entry( @@ -39610,7 +39596,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, ) entry( @@ -39624,7 +39610,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, ) entry( @@ -39638,7 +39624,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, ) entry( @@ -39652,7 +39638,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, ) entry( @@ -39666,7 +39652,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CAC CCSD(T)-F12a/vtz-f12 1DHR""", ) @@ -39681,7 +39667,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CAC CCSD(T)-F12a/vtz-F12 1DHR""", ) @@ -39696,7 +39682,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CAC CCSD(T)-F12a/vtz-F12 1dHR""", ) @@ -39711,7 +39697,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""based on 2523""", ) @@ -39726,7 +39712,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CAC calc CBS-QB3 1dhr""", ) @@ -39741,7 +39727,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CAC calc CBS-QB3 1dhr""", ) @@ -39756,7 +39742,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""CAC calc CBS-QB3 1dhr""", ) @@ -39771,7 +39757,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CAC calc CCSD(T)-F12a/vtz-f12 1dhr""", ) @@ -39786,7 +39772,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CAC calc CCSD(T)-F12a/vtz-f12 1dhr""", ) @@ -39801,7 +39787,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CAC calc CBS-QB3 1dhr""", ) @@ -39816,7 +39802,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CAC calc CBS-QB3 1dhr""", ) @@ -39831,7 +39817,7 @@ Tmin = (300, 'K'), Tmax = (700, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""AA calcs""", ) @@ -39846,7 +39832,7 @@ Tmin = (701, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""AA calcs""", ) @@ -39861,7 +39847,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""AA calcs""", ) @@ -39876,7 +39862,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""AA calcs""", ) @@ -39891,7 +39877,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CAC calc CBS-QB3 1dhr""", ) @@ -39906,7 +39892,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CAC calc CBS-QB3 1dhr""", ) @@ -39921,7 +39907,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CAC calc CBS-QB3 1dhr""", ) @@ -39936,7 +39922,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CAC calc CBS-QB3 1dhr""", ) @@ -39951,7 +39937,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""AG Vandeputte, BMK/cbsb7""", ) @@ -39966,7 +39952,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CAC calc CCSD(T)-F12a/vtz-F12 1dhr""", ) @@ -39981,7 +39967,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""AG Vandeputte, BMK/cbsb7""", ) @@ -39996,7 +39982,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""CAC calc CBS-QB3, HO approx""", ) @@ -40011,7 +39997,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CAC CBS-QB3, 1dhr""", ) @@ -40026,7 +40012,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""AG Vandeputte, BMK/cbsb7""", ) @@ -40041,7 +40027,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CAC CBS-QB3, 1dhr""", ) @@ -40056,7 +40042,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""AG Vandeputte, BMK/cbsb7""", ) @@ -40071,7 +40057,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""AG Vandeputte, BMK/cbsb7""", ) @@ -40086,7 +40072,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""AG Vandeputte, BMK/cbsb7""", ) @@ -40101,7 +40087,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""AG Vandeputte, BMK/cbsb7""", ) @@ -40116,7 +40102,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""AG Vandeputte, BMK/cbsb7""", ) @@ -40131,7 +40117,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""AG Vandeputte, BMK/cbsb7""", ) @@ -40146,7 +40132,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""AG Vandeputte, BMK/cbsb7""", ) @@ -40161,7 +40147,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CCSD(T)/cc-pVTZ""", ) @@ -40176,7 +40162,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CCSD(T)/cc-pVTZ""", ) @@ -40191,7 +40177,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""same as 3108""", ) @@ -40206,7 +40192,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""ED calc RQCISD(T)/aug-cc-pVTZ with 1dHR""", ) @@ -40221,7 +40207,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""ED calc RQCISD(T)/aug-cc-pVTZ with 1dHR""", ) @@ -40236,7 +40222,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""ED calc RQCISD(T)/aug-cc-pVTZ with 1dHR""", ) @@ -40251,10 +40237,29 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""SSM calc CBS-QB3 1dhr""", ) +entry( + index = 3119, + label = "CO-HH_O;HJ", + kinetics = ArrheniusEP( + A = (6.31e+07, 'cm^3/(mol*s)'), + n = 1.8, + alpha = 0, + E0 = (4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", + longDesc = +u""" +AGV BMK/cbsb7 with 1dHR +""", +) + entry( index = 3120, label = "Cds-OsH_Cds-CsH;HJ", @@ -40266,10 +40271,29 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""SSM calc CBS-QB3 1dhr""", ) +entry( + index = 3120, + label = "CO-CsH_O;HJ", + kinetics = ArrheniusEP( + A = (8.76e+06, 'cm^3/(mol*s)'), + n = 1.99, + alpha = 0, + E0 = (5.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", + longDesc = +u""" +AGV BMK/cbsb7 with 1dHR +""", +) + entry( index = 3121, label = "Cds-HH_Cds-CsH;HJ", @@ -40281,11 +40305,31 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""SSM calc CBS-QB3 1dhr""", - longDesc = """ - Update: changed rank to 5. A.G. Vandeputte. GA estimate is probably better. -""" + longDesc = +u""" +Update: changed rank to 5. A.G. Vandeputte. GA estimate is probably better. +""", +) + +entry( + index = 3121, + label = "CO-CsH_O;HJ", + kinetics = ArrheniusEP( + A = (792000, 'cm^3/(mol*s)'), + n = 2.4, + alpha = 0, + E0 = (8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", + longDesc = +u""" +AGV BMK/cbsb7 with 1dHR +""", ) entry( @@ -40299,10 +40343,29 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""SSM calc CBS-QB3 1dhr""", ) +entry( + index = 3122, + label = "CO-CdH_O;HJ", + kinetics = ArrheniusEP( + A = (7.5e+06, 'cm^3/(mol*s)'), + n = 2.16, + alpha = 0, + E0 = (4.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", + longDesc = +u""" +AGV BMK/cbsb7 with 1dHR +""", +) + entry( index = 3123, label = "Cds-CsH_Cds-OsH;HJ", @@ -40314,10 +40377,29 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""SSM calc CBS-QB3 1dhr""", ) +entry( + index = 3123, + label = "CO-CdCs_O;HJ", + kinetics = ArrheniusEP( + A = (3.97e+07, 'cm^3/(mol*s)'), + n = 1.88, + alpha = 0, + E0 = (7.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", + longDesc = +u""" +AGV BMK/cbsb7 with 1dHR +""", +) + entry( index = 3124, label = "Cds-HH_Cds-OsH;CsJ-HHH", @@ -40329,10 +40411,29 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""SSM calc CBS-QB3 1dhr""", ) +entry( + index = 3124, + label = "CO-CtH_O;HJ", + kinetics = ArrheniusEP( + A = (2.99e+06, 'cm^3/(mol*s)'), + n = 2.12, + alpha = 0, + E0 = (4.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", + longDesc = +u""" +AGV BMK/cbsb7 with 1dHR +""", +) + entry( index = 3125, label = "Od_CO;HJ", @@ -40344,10 +40445,29 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""SSM calc CBS-QB3 1dhr, gave parent same value as one of the children""", ) +entry( + index = 3125, + label = "CO-CtCs_O;HJ", + kinetics = ArrheniusEP( + A = (1.59e+07, 'cm^3/(mol*s)'), + n = 1.84, + alpha = 0, + E0 = (7.8, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", + longDesc = +u""" +AGV BMK/cbsb7 with 1dHR +""", +) + entry( index = 3126, label = "Od_CO-CsH;HJ", @@ -40359,10 +40479,29 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""SSM calc CBS-QB3 1dhr""", ) +entry( + index = 3126, + label = "Od_CO-HH;HJ", + kinetics = ArrheniusEP( + A = (2330, 'cm^3/(mol*s)'), + n = 3.17, + alpha = 0, + E0 = (6.7, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", + longDesc = +u""" +AGV BMK/cbsb7 with 1dHR +""", +) + entry( index = 3127, label = "Cds-HH_Cds-HH;CsJ-OsHH", @@ -40374,10 +40513,29 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""SSM calc CBS-QB3 1dhr""", ) +entry( + index = 3127, + label = "Od_CO-CsH;HJ", + kinetics = ArrheniusEP( + A = (1460, 'cm^3/(mol*s)'), + n = 3.14, + alpha = 0, + E0 = (7.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", + longDesc = +u""" +AGV BMK/cbsb7 with 1dHR +""", +) + entry( index = 3128, label = "Cds-Cs\O2s/H_Cds-HH;HJ", @@ -40389,10 +40547,29 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""SSM calc CBS-QB3 1dhr""", ) +entry( + index = 3128, + label = "Od_CO-CsCs;HJ", + kinetics = ArrheniusEP( + A = (32300, 'cm^3/(mol*s)'), + n = 2.98, + alpha = 0, + E0 = (7.9, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", + longDesc = +u""" +AGV BMK/cbsb7 with 1dHR +""", +) + entry( index = 3129, label = "CO-HH_O;CsJ-CsHH", @@ -40404,10 +40581,29 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""SSM calc CBS-QB3 1dhr""", ) +entry( + index = 3129, + label = "Od_CO-CdH;HJ", + kinetics = ArrheniusEP( + A = (373000, 'cm^3/(mol*s)'), + n = 2.53, + alpha = 0, + E0 = (5, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", + longDesc = +u""" +AGV BMK/cbsb7 with 1dHR +""", +) + entry( index = 3130, label = "CO-CsH_O;HJ", @@ -40419,10 +40615,29 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""SSM calc CBS-QB3 1dhr""", ) +entry( + index = 3130, + label = "Od_CO-CdCs;HJ", + kinetics = ArrheniusEP( + A = (6.39e+06, 'cm^3/(mol*s)'), + n = 2.09, + alpha = 0, + E0 = (6.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", + longDesc = +u""" +AGV BMK/cbsb7 with 1dHR +""", +) + entry( index = 3131, label = "CO-HH_O;HJ", @@ -40434,10 +40649,163 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""High-P Limit from EFRC Mechanism""", ) +entry( + index = 3131, + label = "Od_CO-CtH;HJ", + kinetics = ArrheniusEP( + A = (1.07e+06, 'cm^3/(mol*s)'), + n = 2.43, + alpha = 0, + E0 = (5.4, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", + longDesc = +u""" +AGV BMK/cbsb7 with 1dHR +""", +) + +entry( + index = 3132, + label = "Od_CO-CtCs;HJ", + kinetics = ArrheniusEP( + A = (1.83e+07, 'cm^3/(mol*s)'), + n = 1.99, + alpha = 0, + E0 = (6.6, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 5, + shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", + longDesc = +u""" +AGV BMK/cbsb7 with 1dHR +""", +) + +entry( + index = 3133, + label = "Cds-HH_Cds-HH;CsJ-CdHH", + kinetics = ArrheniusEP( + A = (675, 'cm^3/(mol*s)', '*|/', 2), + n = 2.7, + alpha = 0, + E0 = (47279.2, 'J/mol'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Wang CBS-QB3""", + longDesc = +u""" +Wang et al. Phys. Chem. Chem. Phys., 2015, 17, 6255--6273 + + Table 4 + allyl + ethene <=> pent-1-en-5-yl + + CBS-QB3, high-P limit, atomization method for energies, hindered rotors for torsions + around single bonds, tunneling with Eckart potentials. +""", +) + +entry( + index = 3134, + label = "Cds-HH_Cds-CsH;CsJ-CdHH", + kinetics = ArrheniusEP( + A = (780, 'cm^3/(mol*s)', '*|/', 2), + n = 2.53, + alpha = 0, + E0 = (46024, 'J/mol'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Wang CBS-QB3""", + longDesc = +u""" +Wang et al. Phys. Chem. Chem. Phys., 2015, 17, 6255--6273 + + Table 4 + allyl + propene = hex-1-en-5-yl + + CBS-QB3, high-P limit, atomization method for energies, hindered rotors for torsions + around single bonds, tunneling with Eckart potentials. +""", +) + +entry( + index = 3134, + label = "Ca_Cds-HH;CdsJ=Cdd", + kinetics = ArrheniusEP( + A = (1.04, 'cm^3/(mol*s)'), + n = 3.05, + alpha = 0, + E0 = (13.1, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 10, + shortDesc = u"""A.G. Vandeputte estimate. Equal to Cds-HH_Cds-HH;CdsJ=Cdd""", +) + +entry( + index = 3135, + label = "Cds-CsH_Cds-HH;CsJ-CdHH", + kinetics = ArrheniusEP( + A = (34.3, 'cm^3/(mol*s)', '*|/', 2), + n = 2.84, + alpha = 0, + E0 = (51044.8, 'J/mol'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Wang CBS-QB3""", + longDesc = +u""" +Wang et al. Phys. Chem. Chem. Phys., 2015, 17, 6255--6273 + + Table 4 + allyl + propene = 4-methylpent-1-en-5-yl + + CBS-QB3, high-P limit, atomization method for energies, hindered rotors for torsions + around single bonds, tunneling with Eckart potentials. +""", +) + +entry( + index = 3136, + label = "Cds-CsH_Cds-CsH;CsJ-CdHH", + kinetics = ArrheniusEP( + A = (119, 'cm^3/(mol*s)', '*|/', 2), + n = 2.7, + alpha = 0, + E0 = (46860.8, 'J/mol'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 10, + shortDesc = u"""Wang CBS-QB3""", + longDesc = +u""" +Wang et al. Phys. Chem. Chem. Phys., 2015, 17, 6255--6273 + + Table 4 + allyl + 2-butene = 4-methylhex-1-en-5-yl + + CBS-QB3, high-P limit, atomization method for energies, hindered rotors for torsions + around single bonds, tunneling with Eckart potentials. +""", +) + entry( index = 3200, label = "N3t_N3t;CH2_triplet", @@ -40610,368 +40978,3 @@ """, ) -entry( - index = 3119, - label = "CO-HH_O;HJ", - kinetics = ArrheniusEP( - A = (6.31E+07, 'cm^3/(mol*s)'), - n = 1.80, - alpha = 0, - E0 = (4.0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 3, - shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", - longDesc = - """ - AGV BMK/cbsb7 with 1dHR - """ -) - -entry( - index = 3120, - label = "CO-CsH_O;HJ", - kinetics = ArrheniusEP( - A = (8.76E+06, 'cm^3/(mol*s)'), - n = 1.99, - alpha = 0, - E0 = (5.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 3, - shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", - longDesc = - """ - AGV BMK/cbsb7 with 1dHR - """ -) - -entry( - index = 3121, - label = "CO-CsH_O;HJ", - kinetics = ArrheniusEP( - A = (7.92E+05, 'cm^3/(mol*s)'), - n = 2.40, - alpha = 0, - E0 = (8.0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 3, - shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", - longDesc = - """ - AGV BMK/cbsb7 with 1dHR - """ -) - -entry( - index = 3122, - label = "CO-CdH_O;HJ", - kinetics = ArrheniusEP( - A = (7.50E+06, 'cm^3/(mol*s)'), - n = 2.16, - alpha = 0, - E0 = (4.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 3, - shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", - longDesc = - """ - AGV BMK/cbsb7 with 1dHR - """ -) - -entry( - index = 3123, - label = "CO-CdCs_O;HJ", - kinetics = ArrheniusEP( - A = (3.97E+07, 'cm^3/(mol*s)'), - n = 1.88, - alpha = 0, - E0 = (7.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 3, - shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", - longDesc = - """ - AGV BMK/cbsb7 with 1dHR - """ -) - -entry( - index = 3124, - label = "CO-CtH_O;HJ", - kinetics = ArrheniusEP( - A = (2.99E+06, 'cm^3/(mol*s)'), - n = 2.12, - alpha = 0, - E0 = (4.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 3, - shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", - longDesc = - """ - AGV BMK/cbsb7 with 1dHR - """ -) - -entry( - index = 3125, - label = "CO-CtCs_O;HJ", - kinetics = ArrheniusEP( - A = (1.59E+07, 'cm^3/(mol*s)'), - n = 1.84, - alpha = 0, - E0 = (7.8, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 3, - shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", - longDesc = - """ - AGV BMK/cbsb7 with 1dHR - """ -) - -entry( - index = 3126, - label = "Od_CO-HH;HJ", - kinetics = ArrheniusEP( - A = (2.33E+03, 'cm^3/(mol*s)'), - n = 3.17, - alpha = 0, - E0 = (6.7, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 3, - shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", - longDesc = - """ - AGV BMK/cbsb7 with 1dHR - """ -) - -entry( - index = 3127, - label = "Od_CO-CsH;HJ", - kinetics = ArrheniusEP( - A = (1.46E+03, 'cm^3/(mol*s)'), - n = 3.14 , - alpha = 0, - E0 = (7.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 3, - shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", - longDesc = - """ - AGV BMK/cbsb7 with 1dHR - """ -) - -entry( - index = 3128, - label = "Od_CO-CsCs;HJ", - kinetics = ArrheniusEP( - A = (3.23E+04, 'cm^3/(mol*s)'), - n = 2.98 , - alpha = 0, - E0 = (7.9, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 3, - shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", - longDesc = - """ - AGV BMK/cbsb7 with 1dHR - """ -) - -entry( - index = 3129, - label = "Od_CO-CdH;HJ", - kinetics = ArrheniusEP( - A = (3.73E+05, 'cm^3/(mol*s)'), - n = 2.53 , - alpha = 0, - E0 = (5.0, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 3, - shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", - longDesc = - """ - AGV BMK/cbsb7 with 1dHR - """ -) - -entry( - index = 3130, - label = "Od_CO-CdCs;HJ", - kinetics = ArrheniusEP( - A = (6.39E+06, 'cm^3/(mol*s)'), - n = 2.09 , - alpha = 0, - E0 = (6.1, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 3, - shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", - longDesc = - """ - AGV BMK/cbsb7 with 1dHR - """ -) - -entry( - index = 3131, - label = "Od_CO-CtH;HJ", - kinetics = ArrheniusEP( - A = (1.07E+06, 'cm^3/(mol*s)'), - n = 2.43 , - alpha = 0, - E0 = (5.4, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 3, - shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", - longDesc = - """ - AGV BMK/cbsb7 with 1dHR - """ -) - -entry( - index = 3132, - label = "Od_CO-CtCs;HJ", - kinetics = ArrheniusEP( - A = (1.83E+07, 'cm^3/(mol*s)'), - n = 1.99 , - alpha = 0, - E0 = (6.6, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 3, - shortDesc = u"""Aaron Vandeputte, 1D-HR in transition state""", - longDesc = - """ - AGV BMK/cbsb7 with 1dHR - """ -) - -entry( - index = 3133, - label = "Cds-HH_Cds-HH;CsJ-CdHH", - kinetics = Arrhenius( - A = (6.75E+02, 'cm^3/(mol*s)', '*|/', 2), - n = 2.700, - Ea = (11.3, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 5, - shortDesc = u"""Wang CBS-QB3""", - longDesc = - """ - Wang et al. Phys. Chem. Chem. Phys., 2015, 17, 6255--6273 - - Table 4 - allyl + ethene <=> pent-1-en-5-yl - - CBS-QB3, high-P limit, atomization method for energies, hindered rotors for torsions - around single bonds, tunneling with Eckart potentials. - """ -) - -entry( - index = 3134, - label = "Cds-HH_Cds-CsH;CsJ-CdHH", - kinetics = Arrhenius( - A = (7.80E+02, 'cm^3/(mol*s)', '*|/', 2), - n = 2.530, - Ea = (11.0, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 5, - shortDesc = u"""Wang CBS-QB3""", - longDesc = - """ - Wang et al. Phys. Chem. Chem. Phys., 2015, 17, 6255--6273 - - Table 4 - allyl + propene = hex-1-en-5-yl - - CBS-QB3, high-P limit, atomization method for energies, hindered rotors for torsions - around single bonds, tunneling with Eckart potentials. - """ -) - -entry( - index = 3135, - label = "Cds-CsH_Cds-HH;CsJ-CdHH", - kinetics = Arrhenius( - A = (3.43E+01, 'cm^3/(mol*s)', '*|/', 2), - n = 2.840, - Ea = (12.2, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 5, - shortDesc = u"""Wang CBS-QB3""", - longDesc = - """ - Wang et al. Phys. Chem. Chem. Phys., 2015, 17, 6255--6273 - - Table 4 - allyl + propene = 4-methylpent-1-en-5-yl - - CBS-QB3, high-P limit, atomization method for energies, hindered rotors for torsions - around single bonds, tunneling with Eckart potentials. - """ -) - -entry( - index = 3136, - label = "Cds-CsH_Cds-CsH;CsJ-CdHH", - kinetics = Arrhenius( - A = (1.19E+02, 'cm^3/(mol*s)', '*|/', 2), - n = 2.700, - Ea = (11.2, 'kcal/mol', '+|-', 1), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 5, - shortDesc = u"""Wang CBS-QB3""", - longDesc = - """ - Wang et al. Phys. Chem. Chem. Phys., 2015, 17, 6255--6273 - - Table 4 - allyl + 2-butene = 4-methylhex-1-en-5-yl - - CBS-QB3, high-P limit, atomization method for energies, hindered rotors for torsions - around single bonds, tunneling with Eckart potentials. - """ -) \ No newline at end of file diff --git a/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt b/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt index 1faf6e332e..fea39b0d35 100644 --- a/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt +++ b/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt @@ -1,187 +1,16 @@ -C2H3O3 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {5,D} -2 *2 C u1 p0 c0 {1,S} {6,S} {7,S} -3 *3 O u0 p2 c0 {1,S} {4,S} -4 O u0 p2 c0 {3,S} {8,S} -5 O u0 p2 c0 {1,D} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {4,S} - -C6H9-3 -multiplicity 2 -1 *3 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} -2 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} -3 C u0 p0 c0 {1,S} {5,D} {12,S} -4 *1 C u0 p0 c0 {1,S} {6,D} {13,S} -5 C u0 p0 c0 {3,D} {14,S} {15,S} -6 *2 C u1 p0 c0 {2,S} {4,D} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} - -C6H9-2 -multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} -2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} -3 *1 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} -4 C u0 p0 c0 {1,S} {3,S} {6,D} -5 *2 C u1 p0 c0 {2,S} {3,S} {13,S} -6 C u0 p0 c0 {4,D} {14,S} {15,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 *3 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} - -methylpentenyl -multiplicity 2 -1 C u0 p0 c0 {4,D} {7,S} {8,S} -2 *2 C u1 p0 c0 {6,S} {10,S} {11,S} -3 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} -4 C u0 p0 c0 {1,D} {5,S} {9,S} -5 *3 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} -6 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {15,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} - -C6H9-5 -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 *1 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {4,D} {11,S} -4 C u0 p0 c0 {3,D} {12,S} {13,S} -5 C u0 p0 c0 {6,D} {14,S} {15,S} -6 *2 C u1 p0 c0 {2,S} {5,D} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} - -C6H9-4 -multiplicity 2 -1 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} -2 *1 C u0 p0 c0 {5,S} {6,S} {9,S} {10,S} -3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} -4 C u0 p0 c0 {1,S} {3,S} {6,D} -5 *2 C u1 p0 c0 {1,S} {2,S} {14,S} -6 C u0 p0 c0 {2,S} {4,D} {15,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 *3 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} - -C6H6-4 -1 C u0 p0 c0 {2,S} {3,S} {6,D} -2 *1 C u0 p0 c0 {1,S} {4,D} {7,S} -3 C u0 p0 c0 {1,S} {5,D} {8,S} -4 *2 C u0 p0 c0 {2,D} {5,S} {9,S} -5 C u0 p0 c0 {3,D} {4,S} {10,S} -6 C u0 p0 c0 {1,D} {11,S} {12,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {6,S} - -C6H6-5 -1 C u0 p0 c0 {2,S} {3,S} {6,D} -2 *2 C u0 p0 c0 {1,S} {4,D} {7,S} -3 C u0 p0 c0 {1,S} {5,D} {8,S} -4 *1 C u0 p0 c0 {2,D} {5,S} {9,S} -5 C u0 p0 c0 {3,D} {4,S} {10,S} -6 C u0 p0 c0 {1,D} {11,S} {12,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {6,S} - -CH3 -multiplicity 2 -1 *3 C u1 p0 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} +C2H2O-2 +1 *1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *2 C u0 p0 c0 {1,D} {5,D} 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} +5 O u0 p2 c0 {2,D} -C6H6-2 -1 *1 C u0 p0 c0 {2,B} {3,B} {7,S} -2 C u0 p0 c0 {1,B} {4,B} {8,S} -3 *2 C u0 p0 c0 {1,B} {5,B} {9,S} -4 C u0 p0 c0 {2,B} {6,B} {10,S} -5 C u0 p0 c0 {3,B} {6,B} {11,S} -6 C u0 p0 c0 {4,B} {5,B} {12,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} - -C6H6-3 -1 *1 C u0 p0 c0 {2,S} {3,S} {6,D} -2 C u0 p0 c0 {1,S} {4,D} {7,S} -3 C u0 p0 c0 {1,S} {5,D} {8,S} -4 C u0 p0 c0 {2,D} {5,S} {9,S} -5 C u0 p0 c0 {3,D} {4,S} {10,S} -6 *2 C u0 p0 c0 {1,D} {11,S} {12,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {6,S} - -C9H8 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} -2 C u0 p0 c0 {1,S} {5,D} {6,S} -3 C u0 p0 c0 {1,S} {7,D} {11,S} -4 *1 C u0 p0 c0 {1,S} {8,D} {12,S} -5 C u0 p0 c0 {2,D} {7,S} {13,S} -6 C u0 p0 c0 {2,S} {9,D} {15,S} -7 C u0 p0 c0 {3,D} {5,S} {14,S} -8 *2 C u0 p0 c0 {4,D} {9,S} {17,S} -9 C u0 p0 c0 {6,D} {8,S} {16,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {8,S} +C2H2O-3 +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} C7H10 1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} @@ -246,426 +75,368 @@ multiplicity 2 19 H u0 p0 c0 {5,S} 20 H u0 p0 c0 {7,S} -C4H9 +C10H9-33 multiplicity 2 -1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} -4 *3 C u1 p0 c0 {1,S} {2,S} {3,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} +1 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {7,B} {13,S} +3 C u0 p0 c0 {1,B} {5,B} {14,S} +4 C u0 p0 c0 {1,S} {8,D} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {15,S} +6 C u0 p0 c0 {5,B} {7,B} {12,S} +7 C u0 p0 c0 {2,B} {6,B} {11,S} +8 *3 C u0 p0 c0 {4,D} {9,S} {17,S} +9 *1 C u0 p0 c0 {8,S} {10,D} {18,S} +10 *2 C u1 p0 c0 {9,D} {19,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} -H +C10H9-32 multiplicity 2 -1 *3 H u1 p0 c0 +1 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +2 *2 C u0 p0 c0 {1,S} {3,B} {6,B} +3 *1 C u0 p0 c0 {2,B} {4,S} {7,B} +4 C u0 p0 c0 {3,S} {5,S} {10,D} +5 C u1 p0 c0 {1,S} {4,S} {13,S} +6 C u0 p0 c0 {2,B} {9,B} {16,S} +7 C u0 p0 c0 {3,B} {8,B} {14,S} +8 C u0 p0 c0 {7,B} {9,B} {15,S} +9 C u0 p0 c0 {6,B} {8,B} {17,S} +10 C u0 p0 c0 {4,D} {18,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} -C10H11-9 +C10H9-31 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} -2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} -3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} -4 C u0 p0 c0 {1,S} {8,D} {15,S} -5 C u0 p0 c0 {2,S} {7,D} {17,S} -6 *2 C u1 p0 c0 {2,S} {9,S} {18,S} -7 C u0 p0 c0 {3,S} {5,D} {16,S} -8 C u0 p0 c0 {4,D} {10,S} {19,S} -9 C u0 p0 c0 {6,S} {10,D} {20,S} -10 C u0 p0 c0 {8,S} {9,D} {21,S} +1 *1 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,B} {6,B} +3 C u0 p0 c0 {2,B} {4,S} {7,B} +4 C u0 p0 c0 {3,S} {5,S} {10,D} +5 *2 C u1 p0 c0 {1,S} {4,S} {13,S} +6 C u0 p0 c0 {2,B} {9,B} {16,S} +7 C u0 p0 c0 {3,B} {8,B} {14,S} +8 C u0 p0 c0 {7,B} {9,B} {15,S} +9 C u0 p0 c0 {6,B} {8,B} {17,S} +10 C u0 p0 c0 {4,D} {18,S} {19,S} 11 H u0 p0 c0 {1,S} -12 *3 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} +12 *3 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} -C10H11-8 +C10H9-30 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} -2 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} -3 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} -4 C u0 p0 c0 {1,S} {3,S} {8,D} -5 *2 C u1 p0 c0 {1,S} {9,S} {18,S} -6 C u0 p0 c0 {2,S} {10,D} {16,S} -7 C u0 p0 c0 {3,S} {9,D} {17,S} -8 C u0 p0 c0 {4,D} {10,S} {19,S} -9 C u0 p0 c0 {5,S} {7,D} {21,S} -10 C u0 p0 c0 {6,D} {8,S} {20,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {9,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *2 C u0 p0 c0 {1,S} {4,B} {6,B} +3 C u0 p0 c0 {1,S} {5,S} {10,D} +4 C u0 p0 c0 {2,B} {5,S} {7,B} +5 C u1 p0 c0 {3,S} {4,S} {13,S} +6 C u0 p0 c0 {2,B} {8,B} {14,S} +7 C u0 p0 c0 {4,B} {9,B} {15,S} +8 C u0 p0 c0 {6,B} {9,B} {16,S} +9 C u0 p0 c0 {7,B} {8,B} {17,S} +10 C u0 p0 c0 {3,D} {18,S} {19,S} +11 H u0 p0 c0 {1,S} +12 *3 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} -pent1en5yl +C4H5-10 multiplicity 2 -1 C u0 p0 c0 {3,D} {6,S} {7,S} -2 *2 C u1 p0 c0 {4,S} {8,S} {9,S} -3 C u0 p0 c0 {1,D} {5,S} {10,S} -4 *1 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} -5 *3 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} -6 H u0 p0 c0 {1,S} +1 *1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,D} {8,S} {9,S} +3 *2 C u1 p0 c0 {1,S} {4,D} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} + +hex1en5yl +multiplicity 2 +1 C u0 p0 c0 {2,D} {7,S} {8,S} +2 C u0 p0 c0 {1,D} {5,S} {12,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 *2 C u1 p0 c0 {3,S} {6,S} {13,S} +5 *3 C u0 p0 c0 {2,S} {6,S} {16,S} {17,S} +6 *1 C u0 p0 c0 {4,S} {5,S} {14,S} {15,S} 7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} -C10H11-3 +C10H11-18 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} -2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} -3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} -4 C u0 p0 c0 {1,S} {9,D} {15,S} -5 *2 C u1 p0 c0 {2,S} {8,S} {17,S} -6 C u0 p0 c0 {2,S} {10,D} {18,S} -7 C u0 p0 c0 {3,S} {8,D} {16,S} -8 C u0 p0 c0 {5,S} {7,D} {19,S} -9 C u0 p0 c0 {4,D} {10,S} {20,S} -10 C u0 p0 c0 {6,D} {9,S} {21,S} +1 C u0 p0 c0 {3,S} {4,S} {6,S} {11,S} +2 *1 C u0 p0 c0 {5,S} {6,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {5,B} {7,B} +5 C u0 p0 c0 {2,S} {4,B} {8,B} +6 *2 C u1 p0 c0 {1,S} {2,S} {17,S} +7 C u0 p0 c0 {4,B} {10,B} {19,S} +8 C u0 p0 c0 {5,B} {9,B} {18,S} +9 C u0 p0 c0 {8,B} {10,B} {20,S} +10 C u0 p0 c0 {7,B} {9,B} {21,S} 11 H u0 p0 c0 {1,S} -12 *3 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 *3 H u0 p0 c0 {2,S} 14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {7,S} 20 H u0 p0 c0 {9,S} 21 H u0 p0 c0 {10,S} -C10H11-2 +propene_2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +propene_1 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *1 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C2H3O-3 +multiplicity 2 +1 *2 O u1 p2 c0 {3,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 *1 C u0 p0 c0 {1,S} {2,D} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {3,S} + +C2H3O-2 +multiplicity 2 +1 *2 C u1 p0 c0 {2,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {4,S} +3 O u0 p2 c0 {2,D} +4 *3 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} + +C10H8-15 +1 C u0 p0 c0 {2,S} {3,B} {4,B} +2 *1 C u0 p0 c0 {1,S} {8,D} {9,S} +3 C u0 p0 c0 {1,B} {5,B} {11,S} +4 C u0 p0 c0 {1,B} {7,B} {15,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} +8 *2 C u0 p0 c0 {2,D} {16,S} {17,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {18,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {10,S} + +C5H6-2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 *2 C u0 p0 c0 {2,D} {5,S} {10,S} +5 C u0 p0 c0 {3,D} {4,S} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +C10H11-13 multiplicity 2 1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} -2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} -3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} -4 *2 C u1 p0 c0 {1,S} {8,S} {16,S} -5 C u0 p0 c0 {2,S} {9,D} {17,S} -6 C u0 p0 c0 {2,S} {10,D} {18,S} -7 C u0 p0 c0 {3,S} {8,D} {15,S} -8 C u0 p0 c0 {4,S} {7,D} {19,S} -9 C u0 p0 c0 {5,D} {10,S} {20,S} -10 C u0 p0 c0 {6,D} {9,S} {21,S} -11 H u0 p0 c0 {1,S} +2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +4 *2 C u1 p0 c0 {1,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {7,D} {16,S} +6 C u0 p0 c0 {3,S} {9,D} {17,S} +7 C u0 p0 c0 {4,S} {5,D} {18,S} +8 C u0 p0 c0 {4,S} {10,D} {19,S} +9 C u0 p0 c0 {6,D} {10,S} {20,S} +10 C u0 p0 c0 {8,D} {9,S} {21,S} +11 *3 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} 14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} 19 H u0 p0 c0 {8,S} 20 H u0 p0 c0 {9,S} 21 H u0 p0 c0 {10,S} -C10H11-5 +C5H5-2 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} -2 *2 C u1 p0 c0 {1,S} {5,S} {12,S} -3 C u0 p0 c0 {1,S} {6,D} {13,S} -4 C u0 p0 c0 {1,S} {7,D} {14,S} -5 C u0 p0 c0 {2,S} {8,D} {15,S} -6 C u0 p0 c0 {3,D} {8,S} {16,S} -7 C u0 p0 c0 {4,D} {9,S} {18,S} -8 C u0 p0 c0 {5,D} {6,S} {17,S} -9 C u0 p0 c0 {7,S} {10,D} {19,S} -10 C u0 p0 c0 {9,D} {20,S} {21,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {10,S} +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,S} {5,T} +4 *2 C u1 p0 c0 {2,D} {9,S} +5 C u0 p0 c0 {3,T} {10,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} -C10H11-4 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} -2 *2 C u1 p0 c0 {1,S} {5,S} {12,S} -3 C u0 p0 c0 {1,S} {6,D} {13,S} -4 *3 C u0 p0 c0 {1,S} {7,D} {14,S} -5 C u0 p0 c0 {2,S} {8,D} {15,S} -6 C u0 p0 c0 {3,D} {8,S} {16,S} -7 C u0 p0 c0 {4,D} {9,S} {19,S} -8 C u0 p0 c0 {5,D} {6,S} {17,S} -9 C u0 p0 c0 {7,S} {10,D} {18,S} -10 C u0 p0 c0 {9,D} {20,S} {21,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {10,S} +C7H8-3 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {5,D} {9,S} +3 C u0 p0 c0 {1,S} {6,D} {10,S} +4 C u0 p0 c0 {1,S} {7,D} {11,S} +5 *2 C u0 p0 c0 {2,D} {6,S} {12,S} +6 C u0 p0 c0 {3,D} {5,S} {13,S} +7 C u0 p0 c0 {4,D} {14,S} {15,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} -C10H11-7 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} -2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} -3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} -4 C u0 p0 c0 {1,S} {8,D} {16,S} -5 C u0 p0 c0 {2,S} {10,D} {17,S} -6 *2 C u1 p0 c0 {2,S} {8,S} {18,S} -7 C u0 p0 c0 {3,S} {9,D} {15,S} -8 C u0 p0 c0 {4,D} {6,S} {21,S} -9 C u0 p0 c0 {7,D} {10,S} {19,S} -10 C u0 p0 c0 {5,D} {9,S} {20,S} -11 H u0 p0 c0 {1,S} -12 *3 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} +C7H8-2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,D} {9,S} +3 C u0 p0 c0 {1,S} {6,D} {10,S} +4 *1 C u0 p0 c0 {1,S} {7,D} {11,S} +5 C u0 p0 c0 {2,D} {6,S} {12,S} +6 C u0 p0 c0 {3,D} {5,S} {13,S} +7 *2 C u0 p0 c0 {4,D} {14,S} {15,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} 15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {8,S} -C10H11-6 +C10H11-12 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} -2 C u0 p0 c0 {1,S} {4,S} {6,S} {12,S} -3 *3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} -4 C u0 p0 c0 {2,S} {7,D} {8,S} -5 *2 C u1 p0 c0 {1,S} {10,S} {17,S} -6 C u0 p0 c0 {2,S} {9,D} {16,S} -7 C u0 p0 c0 {4,D} {9,S} {18,S} -8 C u0 p0 c0 {4,S} {10,D} {20,S} -9 C u0 p0 c0 {6,D} {7,S} {19,S} -10 C u0 p0 c0 {5,S} {8,D} {21,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 *1 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {7,D} {8,S} +5 C u0 p0 c0 {2,S} {9,D} {16,S} +6 *2 C u1 p0 c0 {3,S} {7,S} {17,S} +7 C u0 p0 c0 {4,D} {6,S} {18,S} +8 C u0 p0 c0 {4,S} {10,D} {19,S} +9 C u0 p0 c0 {5,D} {10,S} {20,S} +10 C u0 p0 c0 {8,D} {9,S} {21,S} 11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} 14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {5,S} +15 *3 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} 21 H u0 p0 c0 {10,S} -C10H9-3 -multiplicity 2 -1 *1 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} -2 C u0 p0 c0 {3,D} {4,S} {6,S} -3 C u0 p0 c0 {2,D} {7,S} {8,S} -4 *2 C u1 p0 c0 {1,S} {2,S} {13,S} -5 C u0 p0 c0 {1,S} {6,D} {14,S} -6 C u0 p0 c0 {2,S} {5,D} {15,S} -7 C u0 p0 c0 {3,S} {9,D} {16,S} -8 C u0 p0 c0 {3,S} {10,D} {17,S} -9 C u0 p0 c0 {7,D} {10,S} {18,S} -10 C u0 p0 c0 {8,D} {9,S} {19,S} -11 H u0 p0 c0 {1,S} -12 *3 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {10,S} - -hex1en5yl -multiplicity 2 -1 C u0 p0 c0 {2,D} {7,S} {8,S} -2 C u0 p0 c0 {1,D} {5,S} {12,S} -3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} -4 *2 C u1 p0 c0 {3,S} {6,S} {13,S} -5 *3 C u0 p0 c0 {2,S} {6,S} {16,S} {17,S} -6 *1 C u0 p0 c0 {4,S} {5,S} {14,S} {15,S} -7 H u0 p0 c0 {1,S} +C7H8-7 +1 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {5,S} {6,S} {7,D} +3 *1 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {1,S} {6,D} {11,S} +5 *2 C u0 p0 c0 {2,S} {3,D} {12,S} +6 C u0 p0 c0 {2,S} {4,D} {13,S} +7 C u0 p0 c0 {2,D} {14,S} {15,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} - -C10H8-2 -1 C u0 p0 c0 {2,D} {3,S} {4,S} -2 C u0 p0 c0 {1,D} {5,S} {6,S} -3 *1 C u0 p0 c0 {1,S} {7,D} {11,S} -4 C u0 p0 c0 {1,S} {8,D} {12,S} -5 C u0 p0 c0 {2,S} {9,D} {13,S} -6 C u0 p0 c0 {2,S} {10,D} {14,S} -7 *2 C u0 p0 c0 {3,D} {8,S} {15,S} -8 C u0 p0 c0 {4,D} {7,S} {16,S} -9 C u0 p0 c0 {5,D} {10,S} {17,S} -10 C u0 p0 c0 {6,D} {9,S} {18,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} 15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {10,S} -C10H8-3 -1 C u0 p0 c0 {2,D} {3,S} {4,S} -2 C u0 p0 c0 {1,D} {5,S} {6,S} -3 *2 C u0 p0 c0 {1,S} {7,D} {11,S} -4 C u0 p0 c0 {1,S} {8,D} {12,S} -5 C u0 p0 c0 {2,S} {9,D} {13,S} -6 C u0 p0 c0 {2,S} {10,D} {14,S} -7 *1 C u0 p0 c0 {3,D} {8,S} {15,S} -8 C u0 p0 c0 {4,D} {7,S} {16,S} -9 C u0 p0 c0 {5,D} {10,S} {17,S} -10 C u0 p0 c0 {6,D} {9,S} {18,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} +C7H8-6 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {7,D} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {2,S} {6,D} {11,S} +5 C u0 p0 c0 {3,D} {6,S} {13,S} +6 C u0 p0 c0 {4,D} {5,S} {12,S} +7 *2 C u0 p0 c0 {2,D} {14,S} {15,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} 15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {10,S} -C10H8-4 -1 *1 C u0 p0 c0 {2,B} {3,B} {5,B} -2 C u0 p0 c0 {1,B} {4,B} {6,B} -3 C u0 p0 c0 {1,B} {7,B} {13,S} -4 C u0 p0 c0 {2,B} {8,B} {14,S} -5 *2 C u0 p0 c0 {1,B} {9,B} {15,S} -6 C u0 p0 c0 {2,B} {10,B} {16,S} -7 C u0 p0 c0 {3,B} {8,B} {11,S} -8 C u0 p0 c0 {4,B} {7,B} {12,S} -9 C u0 p0 c0 {5,B} {10,B} {17,S} -10 C u0 p0 c0 {6,B} {9,B} {18,S} -11 H u0 p0 c0 {7,S} -12 H u0 p0 c0 {8,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {10,S} - -C6H11 -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} -5 *1 C u0 p0 c0 {1,S} {6,D} {16,S} -6 *2 C u1 p0 c0 {5,D} {17,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} - -C2H2O -1 *2 C u0 p0 c0 {2,D} {4,S} {5,S} -2 *1 C u0 p0 c0 {1,D} {3,D} -3 O u0 p2 c0 {2,D} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} - -C3H4 -1 *2 C u0 p0 c0 {3,D} {4,S} {5,S} -2 C u0 p0 c0 {3,D} {6,S} {7,S} -3 *1 C u0 p0 c0 {1,D} {2,D} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} - -C3H3 -multiplicity 2 -1 *3 C u1 p0 c0 {2,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {3,T} -3 C u0 p0 c0 {2,T} {6,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {3,S} - -C7H8-2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} -2 C u0 p0 c0 {1,S} {5,D} {9,S} -3 C u0 p0 c0 {1,S} {6,D} {10,S} -4 *1 C u0 p0 c0 {1,S} {7,D} {11,S} -5 C u0 p0 c0 {2,D} {6,S} {12,S} -6 C u0 p0 c0 {3,D} {5,S} {13,S} -7 *2 C u0 p0 c0 {4,D} {14,S} {15,S} +C7H8-5 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {3,B} {4,B} +3 *2 C u0 p0 c0 {2,B} {6,B} {14,S} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 C u0 p0 c0 {6,B} {7,B} {11,S} +6 C u0 p0 c0 {3,B} {5,B} {12,S} +7 C u0 p0 c0 {4,B} {5,B} {13,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {7,S} - -CH2O -1 *1 C u0 p0 c0 {2,D} {3,S} {4,S} -2 *2 O u0 p2 c0 {1,D} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} - -propene_2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 *1 C u0 p0 c0 {1,S} {3,D} {7,S} -3 *2 C u0 p0 c0 {2,D} {8,S} {9,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} - -propene_1 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 *2 C u0 p0 c0 {1,S} {3,D} {7,S} -3 *1 C u0 p0 c0 {2,D} {8,S} {9,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} C7H8-4 1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} @@ -684,549 +455,524 @@ C7H8-4 14 H u0 p0 c0 {7,S} 15 H u0 p0 c0 {7,S} -C5H6-2 -1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 *1 C u0 p0 c0 {1,S} {4,D} {8,S} -3 C u0 p0 c0 {1,S} {5,D} {9,S} -4 *2 C u0 p0 c0 {2,D} {5,S} {10,S} -5 C u0 p0 c0 {3,D} {4,S} {11,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} - -C6H7-3 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} -2 *3 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} -3 C u0 p0 c0 {4,D} {11,S} {12,S} -4 *2 C u1 p0 c0 {1,S} {3,D} -5 C u0 p0 c0 {2,S} {6,T} -6 C u0 p0 c0 {5,T} {13,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {6,S} - -C5H5-2 +C10H11-15 multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 *1 C u0 p0 c0 {1,S} {4,D} {8,S} -3 C u0 p0 c0 {1,S} {5,T} -4 *2 C u1 p0 c0 {2,D} {9,S} -5 C u0 p0 c0 {3,T} {10,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} +1 *1 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +2 C u0 p0 c0 {4,B} {5,B} {6,S} +3 *2 C u1 p0 c0 {1,S} {7,S} {14,S} +4 C u0 p0 c0 {2,B} {8,B} {15,S} +5 C u0 p0 c0 {2,B} {10,B} {16,S} +6 C u0 p0 c0 {2,S} {7,D} {17,S} +7 C u0 p0 c0 {3,S} {6,D} {21,S} +8 C u0 p0 c0 {4,B} {9,B} {18,S} +9 C u0 p0 c0 {8,B} {10,B} {20,S} +10 C u0 p0 c0 {5,B} {9,B} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 *3 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {7,S} -C7H8-3 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} -2 *1 C u0 p0 c0 {1,S} {5,D} {9,S} -3 C u0 p0 c0 {1,S} {6,D} {10,S} -4 C u0 p0 c0 {1,S} {7,D} {11,S} -5 *2 C u0 p0 c0 {2,D} {6,S} {12,S} -6 C u0 p0 c0 {3,D} {5,S} {13,S} -7 C u0 p0 c0 {4,D} {14,S} {15,S} +C7H8-9 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {7,D} +3 *1 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {2,S} {6,D} {11,S} +5 *2 C u0 p0 c0 {3,D} {6,S} {13,S} +6 C u0 p0 c0 {4,D} {5,S} {12,S} +7 C u0 p0 c0 {2,D} {14,S} {15,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {7,S} 15 H u0 p0 c0 {7,S} -C6H7-8 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 C u0 p0 c0 {1,S} {4,D} {9,S} -3 *2 C u1 p0 c0 {1,S} {5,S} {10,S} -4 C u0 p0 c0 {2,D} {6,S} {11,S} -5 C u0 p0 c0 {3,S} {6,D} {12,S} -6 C u0 p0 c0 {4,S} {5,D} {13,S} -7 H u0 p0 c0 {1,S} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} - -C9H8-2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} -2 C u0 p0 c0 {1,S} {5,S} {6,D} -3 C u0 p0 c0 {1,S} {7,D} {11,S} -4 *1 C u0 p0 c0 {1,S} {8,D} {12,S} -5 C u0 p0 c0 {2,S} {9,D} {15,S} -6 C u0 p0 c0 {2,D} {8,S} {16,S} -7 C u0 p0 c0 {3,D} {9,S} {14,S} -8 *2 C u0 p0 c0 {4,D} {6,S} {17,S} -9 C u0 p0 c0 {5,D} {7,S} {13,S} -10 H u0 p0 c0 {1,S} +C7H8-8 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {4,D} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {11,S} +4 *2 C u0 p0 c0 {2,D} {6,S} {13,S} +5 C u0 p0 c0 {3,D} {7,S} {15,S} +6 C u0 p0 c0 {4,S} {7,D} {12,S} +7 C u0 p0 c0 {5,S} {6,D} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {7,S} 15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {8,S} -C7H8-7 -1 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} -2 C u0 p0 c0 {5,S} {6,S} {7,D} -3 *1 C u0 p0 c0 {1,S} {5,D} {10,S} -4 C u0 p0 c0 {1,S} {6,D} {11,S} -5 *2 C u0 p0 c0 {2,S} {3,D} {12,S} -6 C u0 p0 c0 {2,S} {4,D} {13,S} -7 C u0 p0 c0 {2,D} {14,S} {15,S} +C6H7-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {5,D} {10,S} +4 C u0 p0 c0 {2,S} {6,D} {11,S} +5 C u0 p0 c0 {3,D} {6,S} {12,S} +6 C u0 p0 c0 {4,D} {5,S} {13,S} +7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} +9 *3 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {7,S} - -C7H8-6 -1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 *1 C u0 p0 c0 {1,S} {4,S} {7,D} -3 C u0 p0 c0 {1,S} {5,D} {10,S} -4 C u0 p0 c0 {2,S} {6,D} {11,S} -5 C u0 p0 c0 {3,D} {6,S} {13,S} -6 C u0 p0 c0 {4,D} {5,S} {12,S} -7 *2 C u0 p0 c0 {2,D} {14,S} {15,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {7,S} -C7H8-5 -1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 *1 C u0 p0 c0 {1,S} {3,B} {4,B} -3 *2 C u0 p0 c0 {2,B} {6,B} {14,S} -4 C u0 p0 c0 {2,B} {7,B} {15,S} -5 C u0 p0 c0 {6,B} {7,B} {11,S} -6 C u0 p0 c0 {3,B} {5,B} {12,S} -7 C u0 p0 c0 {4,B} {5,B} {13,S} +C7H10-2 +1 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {6,D} +5 C u0 p0 c0 {1,S} {3,S} {7,D} +6 *1 C u0 p0 c0 {4,D} {7,S} {16,S} +7 C u0 p0 c0 {5,D} {6,S} {17,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} - -C4H7O2 -multiplicity 2 -1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {3,D} {4,S} -3 O u0 p2 c0 {2,D} -4 *3 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} -5 *1 C u0 p0 c0 {4,S} {6,S} {12,S} {13,S} -6 *2 O u1 p2 c0 {5,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} -C10H11-11 +C10H11-17 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} -2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} -3 *1 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} -4 C u0 p0 c0 {1,S} {7,S} {8,D} -5 C u0 p0 c0 {2,S} {7,D} {16,S} -6 *2 C u1 p0 c0 {3,S} {9,S} {17,S} -7 C u0 p0 c0 {4,S} {5,D} {18,S} -8 C u0 p0 c0 {4,D} {10,S} {19,S} -9 C u0 p0 c0 {6,S} {10,D} {21,S} -10 C u0 p0 c0 {8,S} {9,D} {20,S} -11 H u0 p0 c0 {1,S} +1 *1 C u0 p0 c0 {3,S} {4,S} {6,S} {11,S} +2 C u0 p0 c0 {5,S} {6,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {5,B} {8,B} +5 C u0 p0 c0 {2,S} {4,B} {7,B} +6 *2 C u1 p0 c0 {1,S} {2,S} {17,S} +7 C u0 p0 c0 {5,B} {9,B} {18,S} +8 C u0 p0 c0 {4,B} {10,B} {19,S} +9 C u0 p0 c0 {7,B} {10,B} {20,S} +10 C u0 p0 c0 {8,B} {9,B} {21,S} +11 *3 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {2,S} 14 H u0 p0 c0 {3,S} -15 *3 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {7,S} 19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} -C10H11-10 +C10H11-16 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} -2 C u0 p0 c0 {1,S} {4,S} {6,S} {12,S} -3 *3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} -4 C u0 p0 c0 {2,S} {7,D} {8,S} -5 *2 C u1 p0 c0 {1,S} {7,S} {17,S} -6 C u0 p0 c0 {2,S} {9,D} {16,S} -7 C u0 p0 c0 {4,D} {5,S} {21,S} -8 C u0 p0 c0 {4,S} {10,D} {20,S} -9 C u0 p0 c0 {6,D} {10,S} {19,S} -10 C u0 p0 c0 {8,D} {9,S} {18,S} +1 *1 C u0 p0 c0 {3,S} {4,S} {6,S} {11,S} +2 C u0 p0 c0 {4,S} {7,S} {12,S} {13,S} +3 *3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 *2 C u1 p0 c0 {1,S} {2,S} {5,S} +5 C u0 p0 c0 {4,S} {8,S} {9,D} +6 C u0 p0 c0 {1,S} {10,D} {18,S} +7 C u0 p0 c0 {2,S} {8,D} {17,S} +8 C u0 p0 c0 {5,S} {7,D} {19,S} +9 C u0 p0 c0 {5,D} {10,S} {20,S} +10 C u0 p0 c0 {6,D} {9,S} {21,S} 11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} 14 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {10,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} -C7H8-9 -1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {4,S} {7,D} -3 *1 C u0 p0 c0 {1,S} {5,D} {10,S} -4 C u0 p0 c0 {2,S} {6,D} {11,S} -5 *2 C u0 p0 c0 {3,D} {6,S} {13,S} -6 C u0 p0 c0 {4,D} {5,S} {12,S} -7 C u0 p0 c0 {2,D} {14,S} {15,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} +C8H7-3 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {9,S} +3 C u0 p0 c0 {1,B} {5,B} {10,S} +4 C u0 p0 c0 {2,B} {6,B} {11,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {4,B} {5,B} {13,S} +7 *1 C u0 p0 c0 {1,S} {8,D} {14,S} +8 *2 C u1 p0 c0 {7,D} {15,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 *3 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} + +C8H7-2 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {6,B} {11,S} +3 C u0 p0 c0 {1,B} {4,B} {12,S} +4 C u0 p0 c0 {3,B} {5,B} {13,S} +5 C u0 p0 c0 {4,B} {6,B} {10,S} +6 C u0 p0 c0 {2,B} {5,B} {9,S} +7 C u0 p0 c0 {1,S} {8,D} {14,S} +8 *3 C u1 p0 c0 {7,D} {15,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} -C7H8-8 -1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 *1 C u0 p0 c0 {1,S} {4,D} {10,S} -3 C u0 p0 c0 {1,S} {5,D} {11,S} -4 *2 C u0 p0 c0 {2,D} {6,S} {13,S} -5 C u0 p0 c0 {3,D} {7,S} {15,S} -6 C u0 p0 c0 {4,S} {7,D} {12,S} -7 C u0 p0 c0 {5,S} {6,D} {14,S} +hept1en5yl +multiplicity 2 +1 C u0 p0 c0 {2,D} {8,S} {9,S} +2 C u0 p0 c0 {1,D} {6,S} {10,S} +3 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +4 *2 C u1 p0 c0 {5,S} {7,S} {14,S} +5 C u0 p0 c0 {3,S} {4,S} {15,S} {16,S} +6 *3 C u0 p0 c0 {2,S} {7,S} {17,S} {18,S} +7 *1 C u0 p0 c0 {4,S} {6,S} {19,S} {20,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} -C6H7-5 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {4,D} {8,S} -3 C u0 p0 c0 {1,S} {5,D} {9,S} -4 C u0 p0 c0 {2,D} {5,S} {10,S} -5 C u0 p0 c0 {3,D} {4,S} {11,S} -6 *2 C u1 p0 c0 {1,S} {12,S} {13,S} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} +C8H8-2 +1 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {5,B} {10,S} +3 C u0 p0 c0 {1,B} {6,B} {11,S} +4 *1 C u0 p0 c0 {1,S} {8,D} {9,S} +5 C u0 p0 c0 {2,B} {7,B} {12,S} +6 C u0 p0 c0 {3,B} {7,B} {13,S} +7 C u0 p0 c0 {5,B} {6,B} {14,S} +8 *2 C u0 p0 c0 {4,D} {15,S} {16,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} -C10H11-14 +C8H8-3 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 *2 C u0 p0 c0 {1,S} {4,D} {6,S} +4 *1 C u0 p0 c0 {2,S} {3,D} {13,S} +5 C u0 p0 c0 {1,S} {7,D} {12,S} +6 C u0 p0 c0 {3,S} {8,D} {16,S} +7 C u0 p0 c0 {5,D} {8,S} {14,S} +8 C u0 p0 c0 {6,D} {7,S} {15,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {6,S} + +C12H19-1 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} -2 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} -3 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} -4 C u0 p0 c0 {1,S} {3,S} {8,D} -5 *2 C u1 p0 c0 {1,S} {9,S} {18,S} -6 C u0 p0 c0 {2,S} {7,D} {16,S} -7 C u0 p0 c0 {3,S} {6,D} {17,S} -8 C u0 p0 c0 {4,D} {10,S} {19,S} -9 C u0 p0 c0 {5,S} {10,D} {21,S} -10 C u0 p0 c0 {8,S} {9,D} {20,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {9,S} - -C6H7-7 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 C u0 p0 c0 {1,S} {4,S} {6,D} -3 *2 C u1 p0 c0 {1,S} {5,S} {9,S} -4 C u0 p0 c0 {2,S} {5,D} {10,S} -5 C u0 p0 c0 {3,S} {4,D} {11,S} -6 C u0 p0 c0 {2,D} {12,S} {13,S} -7 H u0 p0 c0 {1,S} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} - -C6H7-6 -multiplicity 2 -1 *1 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} -2 C u0 p0 c0 {3,S} {5,S} {6,D} -3 *2 C u1 p0 c0 {1,S} {2,S} {9,S} -4 C u0 p0 c0 {1,S} {5,D} {10,S} -5 C u0 p0 c0 {2,S} {4,D} {11,S} -6 C u0 p0 c0 {2,D} {12,S} {13,S} -7 H u0 p0 c0 {1,S} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} - -C7H10-2 -1 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} -2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} -3 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} -4 *2 C u0 p0 c0 {1,S} {2,S} {6,D} -5 C u0 p0 c0 {1,S} {3,S} {7,D} -6 *1 C u0 p0 c0 {4,D} {7,S} {16,S} -7 C u0 p0 c0 {5,D} {6,S} {17,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} +1 *1 C u0 p0 c0 {2,S} {8,S} {9,S} {13,S} +2 C u0 p0 c0 {1,S} {5,S} {22,S} {23,S} +3 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} +4 C u0 p0 c0 {3,S} {5,S} {18,S} {19,S} +5 C u0 p0 c0 {2,S} {4,S} {20,S} {21,S} +6 C u0 p0 c0 {3,S} {7,S} {14,S} {15,S} +7 C u0 p0 c0 {6,S} {24,S} {25,S} {26,S} +8 *2 C u0 p0 c0 {1,S} {10,D} {27,S} +9 C u0 p0 c0 {1,S} {11,D} {28,S} +10 C u0 p0 c0 {8,D} {12,S} {30,S} +11 C u0 p0 c0 {9,D} {12,S} {31,S} +12 C u1 p0 c0 {10,S} {11,S} {29,S} +13 *3 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {2,S} +23 H u0 p0 c0 {2,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {7,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {9,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {11,S} -C2H3 +allyl multiplicity 2 -1 C u0 p0 c0 {2,D} {3,S} {4,S} -2 *3 C u1 p0 c0 {1,D} {5,S} -3 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *3 C u1 p0 c0 {1,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} -C2H2 -1 *1 C u0 p0 c0 {2,T} {3,S} -2 *2 C u0 p0 c0 {1,T} {4,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {2,S} - -C7H11-4 +C7H9-18 multiplicity 2 -1 C u0 p0 c0 {5,S} {6,S} {8,S} {9,S} -2 *1 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} -3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} -4 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} -5 *2 C u1 p0 c0 {1,S} {2,S} {3,S} -6 C u0 p0 c0 {1,S} {4,S} {7,D} -7 C u0 p0 c0 {2,S} {6,D} {18,S} +1 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {6,S} {7,D} +4 *2 C u1 p0 c0 {1,S} {2,S} {12,S} +5 C u0 p0 c0 {2,S} {6,D} {13,S} +6 C u0 p0 c0 {3,S} {5,D} {14,S} +7 C u0 p0 c0 {3,D} {15,S} {16,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} 11 *3 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} -C6H9 +C7H9-19 multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +1 *3 C u0 p0 c0 {2,S} {3,S} {6,D} 2 *1 C u0 p0 c0 {1,S} {4,S} {5,D} -3 C u0 p0 c0 {1,S} {6,D} {9,S} -4 *2 C u1 p0 c0 {2,S} {10,S} {11,S} -5 C u0 p0 c0 {2,D} {12,S} {13,S} -6 C u0 p0 c0 {3,D} {14,S} {15,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {3,S} +3 C u0 p0 c0 {1,S} {7,D} {8,S} +4 *2 C u1 p0 c0 {2,S} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {11,S} {12,S} +6 C u0 p0 c0 {1,D} {15,S} {16,S} +7 C u0 p0 c0 {3,D} {13,S} {14,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} - -C6H8 -1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {5,S} {6,D} -4 *2 C u0 p0 c0 {2,S} {5,D} {11,S} -5 *1 C u0 p0 c0 {3,S} {4,D} {12,S} -6 C u0 p0 c0 {3,D} {13,S} {14,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} - -C7H6 -1 *2 C u0 p0 c0 {2,S} {3,S} {7,D} -2 C u0 p0 c0 {1,S} {4,D} {8,S} -3 C u0 p0 c0 {1,S} {5,D} {11,S} -4 C u0 p0 c0 {2,D} {5,S} {9,S} -5 C u0 p0 c0 {3,D} {4,S} {10,S} -6 C u0 p0 c0 {7,D} {12,S} {13,S} -7 *1 C u0 p0 c0 {1,D} {6,D} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} - -C7H7 -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} -2 C u0 p0 c0 {1,S} {4,D} {9,S} -3 C u0 p0 c0 {1,S} {5,D} {10,S} -4 C u0 p0 c0 {2,D} {5,S} {12,S} -5 C u0 p0 c0 {3,D} {4,S} {13,S} -6 *1 C u0 p0 c0 {1,S} {7,D} {11,S} -7 *2 C u1 p0 c0 {6,D} {14,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {7,S} 14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} -C10H11-12 +C10H11 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} -2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} -3 *1 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} -4 C u0 p0 c0 {1,S} {7,D} {8,S} -5 C u0 p0 c0 {2,S} {9,D} {16,S} -6 *2 C u1 p0 c0 {3,S} {7,S} {17,S} -7 C u0 p0 c0 {4,D} {6,S} {18,S} -8 C u0 p0 c0 {4,S} {10,D} {19,S} -9 C u0 p0 c0 {5,D} {10,S} {20,S} -10 C u0 p0 c0 {8,D} {9,S} {21,S} +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {12,S} +3 C u0 p0 c0 {4,S} {8,S} {13,S} {14,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {15,S} +5 C u0 p0 c0 {1,S} {8,D} {17,S} +6 C u0 p0 c0 {2,S} {9,D} {18,S} +7 C u0 p0 c0 {2,S} {10,D} {19,S} +8 C u0 p0 c0 {3,S} {5,D} {16,S} +9 C u0 p0 c0 {6,D} {10,S} {20,S} +10 C u0 p0 c0 {7,D} {9,S} {21,S} 11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {3,S} -15 *3 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} 20 H u0 p0 c0 {9,S} 21 H u0 p0 c0 {10,S} -C7H9-7 -multiplicity 2 -1 *1 C u0 p0 c0 {3,S} {4,S} {6,S} {8,S} -2 C u0 p0 c0 {3,S} {5,S} {9,S} {10,S} -3 *2 C u1 p0 c0 {1,S} {2,S} {11,S} -4 C u0 p0 c0 {1,S} {5,D} {13,S} -5 C u0 p0 c0 {2,S} {4,D} {12,S} -6 *3 C u0 p0 c0 {1,S} {7,D} {14,S} -7 C u0 p0 c0 {6,D} {15,S} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} +C10H10 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 *1 C u0 p0 c0 {1,S} {6,D} {7,S} +4 C u0 p0 c0 {1,S} {9,D} {14,S} +5 C u0 p0 c0 {2,S} {8,D} {15,S} +6 *2 C u0 p0 c0 {3,D} {8,S} {16,S} +7 C u0 p0 c0 {3,S} {10,D} {17,S} +8 C u0 p0 c0 {5,D} {6,S} {18,S} +9 C u0 p0 c0 {4,D} {10,S} {19,S} +10 C u0 p0 c0 {7,D} {9,S} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} -C7H8 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} -2 C u0 p0 c0 {1,S} {5,D} {9,S} -3 C u0 p0 c0 {1,S} {6,D} {10,S} -4 *2 C u0 p0 c0 {1,S} {7,D} {11,S} -5 C u0 p0 c0 {2,D} {6,S} {12,S} -6 C u0 p0 c0 {3,D} {5,S} {13,S} -7 *1 C u0 p0 c0 {4,D} {14,S} {15,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {7,S} +C10H10-4 +1 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {7,D} +4 C u0 p0 c0 {2,S} {3,S} {8,D} +5 C u0 p0 c0 {1,S} {9,D} {15,S} +6 C u0 p0 c0 {2,S} {10,D} {16,S} +7 *2 C u0 p0 c0 {3,D} {10,S} {17,S} +8 C u0 p0 c0 {4,D} {9,S} {18,S} +9 C u0 p0 c0 {5,D} {8,S} {19,S} +10 C u0 p0 c0 {6,D} {7,S} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} -C7H9 -multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} -2 *1 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -3 *2 C u1 p0 c0 {1,S} {2,S} {12,S} -4 C u0 p0 c0 {1,S} {6,D} {13,S} -5 C u0 p0 c0 {1,S} {7,D} {14,S} -6 C u0 p0 c0 {4,D} {7,S} {15,S} -7 C u0 p0 c0 {5,D} {6,S} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 *3 H u0 p0 c0 {2,S} +C10H10-5 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +4 C u0 p0 c0 {1,S} {8,D} {14,S} +5 C u0 p0 c0 {2,S} {6,D} {15,S} +6 C u0 p0 c0 {3,S} {5,D} {16,S} +7 *2 C u0 p0 c0 {3,D} {9,S} {17,S} +8 C u0 p0 c0 {4,D} {10,S} {18,S} +9 C u0 p0 c0 {7,S} {10,D} {19,S} +10 C u0 p0 c0 {8,S} {9,D} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} + +C10H10-6 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {6,S} {7,D} +4 *1 C u0 p0 c0 {1,S} {8,D} {14,S} +5 C u0 p0 c0 {2,S} {6,D} {15,S} +6 C u0 p0 c0 {3,S} {5,D} {16,S} +7 C u0 p0 c0 {3,D} {9,S} {17,S} +8 *2 C u0 p0 c0 {4,D} {10,S} {18,S} +9 C u0 p0 c0 {7,S} {10,D} {19,S} +10 C u0 p0 c0 {8,S} {9,D} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} + +C10H10-7 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {6,D} {7,S} +4 *1 C u0 p0 c0 {1,S} {8,D} {14,S} +5 C u0 p0 c0 {2,S} {9,D} {15,S} +6 C u0 p0 c0 {3,D} {8,S} {16,S} +7 C u0 p0 c0 {3,S} {10,D} {17,S} +8 *2 C u0 p0 c0 {4,D} {6,S} {18,S} +9 C u0 p0 c0 {5,D} {10,S} {19,S} +10 C u0 p0 c0 {7,D} {9,S} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} + +C10H10-2 +1 *1 C u0 p0 c0 {2,B} {3,B} {4,S} +2 *2 C u0 p0 c0 {1,B} {5,B} {11,S} +3 C u0 p0 c0 {1,B} {7,B} {12,S} +4 C u0 p0 c0 {1,S} {8,D} {13,S} +5 C u0 p0 c0 {2,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {16,S} +7 C u0 p0 c0 {3,B} {6,B} {15,S} +8 C u0 p0 c0 {4,D} {9,S} {17,S} +9 C u0 p0 c0 {8,S} {10,D} {18,S} +10 C u0 p0 c0 {9,D} {19,S} {20,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {10,S} -C6H7 -multiplicity 2 -1 *3 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} -2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} -3 *1 C u0 p0 c0 {1,S} {4,D} {12,S} -4 *2 C u1 p0 c0 {2,S} {3,D} -5 C u0 p0 c0 {1,S} {6,T} -6 C u0 p0 c0 {5,T} {13,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {6,S} +C10H10-3 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +4 C u0 p0 c0 {1,S} {9,D} {15,S} +5 C u0 p0 c0 {2,S} {8,D} {14,S} +6 C u0 p0 c0 {3,S} {10,D} {18,S} +7 *2 C u0 p0 c0 {3,D} {9,S} {19,S} +8 C u0 p0 c0 {5,D} {10,S} {16,S} +9 C u0 p0 c0 {4,D} {7,S} {20,S} +10 C u0 p0 c0 {6,D} {8,S} {17,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} -C6H6 -1 *2 C u0 p0 c0 {2,S} {3,S} {6,D} -2 C u0 p0 c0 {1,S} {4,D} {8,S} -3 C u0 p0 c0 {1,S} {5,D} {10,S} -4 C u0 p0 c0 {2,D} {5,S} {7,S} -5 C u0 p0 c0 {3,D} {4,S} {9,S} -6 *1 C u0 p0 c0 {1,D} {11,S} {12,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {6,S} +C10H10-8 +1 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {3,S} {6,S} {13,S} {14,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {4,D} +4 *2 C u0 p0 c0 {3,D} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {7,D} {15,S} +6 C u0 p0 c0 {2,S} {9,D} {16,S} +7 C u0 p0 c0 {4,S} {5,D} {17,S} +8 C u0 p0 c0 {4,S} {10,D} {18,S} +9 C u0 p0 c0 {6,D} {10,S} {19,S} +10 C u0 p0 c0 {8,D} {9,S} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} C10H10-9 1 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} @@ -1250,1112 +996,1159 @@ C10H10-9 19 H u0 p0 c0 {9,S} 20 H u0 p0 c0 {10,S} -C3H5O -multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {3,S} {7,D} -3 *3 C u1 p0 c0 {2,S} {8,S} {9,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 O u0 p2 c0 {2,D} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} - -C7H9-8 +C10H11-20 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} -2 *3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -3 C u0 p0 c0 {1,S} {5,D} {12,S} -4 *2 C u1 p0 c0 {1,S} {6,S} {13,S} -5 C u0 p0 c0 {3,D} {7,S} {14,S} -6 C u0 p0 c0 {4,S} {7,D} {15,S} -7 C u0 p0 c0 {5,S} {6,D} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} - -C6H8-2 -1 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} -2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -3 C u0 p0 c0 {1,S} {2,S} {5,D} -4 *2 C u0 p0 c0 {1,S} {6,D} {12,S} -5 C u0 p0 c0 {3,D} {6,S} {13,S} -6 *1 C u0 p0 c0 {4,D} {5,S} {14,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} - -allyl -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,D} {4,S} -2 *3 C u1 p0 c0 {1,S} {5,S} {6,S} -3 C u0 p0 c0 {1,D} {7,S} {8,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} - -C3H4-3 -1 *1 C u0 p0 c0 {3,D} {4,S} {5,S} -2 C u0 p0 c0 {3,D} {6,S} {7,S} -3 *2 C u0 p0 c0 {1,D} {2,D} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} - -C3H4-2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 *2 C u0 p0 c0 {1,S} {3,T} -3 *1 C u0 p0 c0 {2,T} {7,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {3,S} - -C3H4-4 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 *1 C u0 p0 c0 {1,S} {3,T} -3 *2 C u0 p0 c0 {2,T} {7,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {3,S} - -C7H13_2 -multiplicity 2 -1 C u0 p0 c0 {2,D} {8,S} {9,S} -2 C u0 p0 c0 {1,D} {6,S} {13,S} -3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} -4 *2 C u1 p0 c0 {3,S} {7,S} {17,S} -5 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} -6 *3 C u0 p0 c0 {2,S} {7,S} {18,S} {19,S} -7 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} - -C5H7-2 -multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} -2 *1 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} -3 *2 C u1 p0 c0 {1,S} {2,S} {10,S} -4 C u0 p0 c0 {1,S} {5,D} {11,S} -5 C u0 p0 c0 {2,S} {4,D} {12,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 *3 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} - -C10H9-4 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} -2 C u0 p0 c0 {1,S} {5,S} {6,D} -3 C u0 p0 c0 {1,S} {7,D} {12,S} -4 *2 C u1 p0 c0 {1,S} {8,S} {13,S} -5 C u0 p0 c0 {2,S} {9,D} {16,S} -6 C u0 p0 c0 {2,D} {10,S} {17,S} -7 C u0 p0 c0 {3,D} {9,S} {14,S} -8 C u0 p0 c0 {4,S} {10,D} {18,S} -9 C u0 p0 c0 {5,D} {7,S} {15,S} -10 C u0 p0 c0 {6,S} {8,D} {19,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {5,B} {7,B} +5 C u0 p0 c0 {4,B} {6,S} {8,B} +6 *2 C u1 p0 c0 {1,S} {5,S} {17,S} +7 C u0 p0 c0 {4,B} {9,B} {18,S} +8 C u0 p0 c0 {5,B} {10,B} {19,S} +9 C u0 p0 c0 {7,B} {10,B} {20,S} +10 C u0 p0 c0 {8,B} {9,B} {21,S} 11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {9,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {10,S} - -C10H11 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} -2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {12,S} -3 C u0 p0 c0 {4,S} {8,S} {13,S} {14,S} -4 *2 C u1 p0 c0 {1,S} {3,S} {15,S} -5 C u0 p0 c0 {1,S} {8,D} {17,S} -6 C u0 p0 c0 {2,S} {9,D} {18,S} -7 C u0 p0 c0 {2,S} {10,D} {19,S} -8 C u0 p0 c0 {3,S} {5,D} {16,S} -9 C u0 p0 c0 {6,D} {10,S} {20,S} -10 C u0 p0 c0 {7,D} {9,S} {21,S} -11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} 14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} 20 H u0 p0 c0 {9,S} 21 H u0 p0 c0 {10,S} -C10H10 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} -2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} -3 *1 C u0 p0 c0 {1,S} {6,D} {7,S} -4 C u0 p0 c0 {1,S} {9,D} {14,S} -5 C u0 p0 c0 {2,S} {8,D} {15,S} -6 *2 C u0 p0 c0 {3,D} {8,S} {16,S} -7 C u0 p0 c0 {3,S} {10,D} {17,S} -8 C u0 p0 c0 {5,D} {6,S} {18,S} -9 C u0 p0 c0 {4,D} {10,S} {19,S} -10 C u0 p0 c0 {7,D} {9,S} {20,S} +C10H11-21 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 *3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {5,B} {7,B} +5 C u0 p0 c0 {4,B} {6,S} {8,B} +6 *2 C u1 p0 c0 {1,S} {5,S} {17,S} +7 C u0 p0 c0 {4,B} {10,B} {21,S} +8 C u0 p0 c0 {5,B} {9,B} {18,S} +9 C u0 p0 c0 {8,B} {10,B} {19,S} +10 C u0 p0 c0 {7,B} {9,B} {20,S} 11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {8,S} 19 H u0 p0 c0 {9,S} 20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {7,S} -C6H7-2 -multiplicity 2 -1 *3 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} -2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -3 *1 C u0 p0 c0 {1,S} {2,S} {5,D} -4 C u0 p0 c0 {1,S} {6,T} -5 *2 C u1 p0 c0 {3,D} {12,S} -6 C u0 p0 c0 {4,T} {13,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} - -C10H9-2 +C10H11-22 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -2 C u0 p0 c0 {1,S} {3,D} {5,S} -3 C u0 p0 c0 {2,D} {6,S} {7,S} -4 *2 C u1 p0 c0 {1,S} {8,S} {13,S} -5 C u0 p0 c0 {2,S} {8,D} {14,S} -6 C u0 p0 c0 {3,S} {9,D} {15,S} -7 C u0 p0 c0 {3,S} {10,D} {16,S} -8 C u0 p0 c0 {4,S} {5,D} {17,S} -9 C u0 p0 c0 {6,D} {10,S} {18,S} -10 C u0 p0 c0 {7,D} {9,S} {19,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {4,B} {5,B} +3 *2 C u1 p0 c0 {1,S} {9,S} {13,S} +4 C u0 p0 c0 {2,B} {8,B} {18,S} +5 C u0 p0 c0 {2,B} {7,B} {19,S} +6 C u0 p0 c0 {7,B} {8,B} {16,S} +7 C u0 p0 c0 {5,B} {6,B} {15,S} +8 C u0 p0 c0 {4,B} {6,B} {17,S} +9 C u0 p0 c0 {3,S} {10,D} {14,S} +10 C u0 p0 c0 {9,D} {20,S} {21,S} 11 H u0 p0 c0 {1,S} -12 *3 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} -C10H10-4 -1 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} -2 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} -3 *1 C u0 p0 c0 {1,S} {4,S} {7,D} -4 C u0 p0 c0 {2,S} {3,S} {8,D} -5 C u0 p0 c0 {1,S} {9,D} {15,S} -6 C u0 p0 c0 {2,S} {10,D} {16,S} -7 *2 C u0 p0 c0 {3,D} {10,S} {17,S} -8 C u0 p0 c0 {4,D} {9,S} {18,S} -9 C u0 p0 c0 {5,D} {8,S} {19,S} -10 C u0 p0 c0 {6,D} {7,S} {20,S} +C10H11-23 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {9,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {4,B} {5,B} +3 C u0 p0 c0 {1,S} {10,D} {12,S} +4 C u0 p0 c0 {2,B} {8,B} {16,S} +5 C u0 p0 c0 {2,B} {7,B} {17,S} +6 C u0 p0 c0 {7,B} {8,B} {14,S} +7 C u0 p0 c0 {5,B} {6,B} {13,S} +8 C u0 p0 c0 {4,B} {6,B} {15,S} +9 *2 C u1 p0 c0 {1,S} {18,S} {19,S} +10 C u0 p0 c0 {3,D} {20,S} {21,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {9,S} 19 H u0 p0 c0 {9,S} 20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} -C10H10-5 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} -2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} -3 *1 C u0 p0 c0 {1,S} {6,S} {7,D} -4 C u0 p0 c0 {1,S} {8,D} {14,S} -5 C u0 p0 c0 {2,S} {6,D} {15,S} -6 C u0 p0 c0 {3,S} {5,D} {16,S} -7 *2 C u0 p0 c0 {3,D} {9,S} {17,S} -8 C u0 p0 c0 {4,D} {10,S} {18,S} -9 C u0 p0 c0 {7,S} {10,D} {19,S} -10 C u0 p0 c0 {8,S} {9,D} {20,S} +C10H11-24 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {4,B} {5,B} +3 *2 C u1 p0 c0 {1,S} {9,S} {13,S} +4 C u0 p0 c0 {2,B} {6,B} {15,S} +5 C u0 p0 c0 {2,B} {7,B} {16,S} +6 C u0 p0 c0 {4,B} {8,B} {17,S} +7 C u0 p0 c0 {5,B} {8,B} {18,S} +8 C u0 p0 c0 {6,B} {7,B} {19,S} +9 C u0 p0 c0 {3,S} {10,D} {14,S} +10 C u0 p0 c0 {9,D} {20,S} {21,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} +12 *3 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} 20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} -C10H10-6 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} -2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} -3 C u0 p0 c0 {1,S} {6,S} {7,D} -4 *1 C u0 p0 c0 {1,S} {8,D} {14,S} -5 C u0 p0 c0 {2,S} {6,D} {15,S} -6 C u0 p0 c0 {3,S} {5,D} {16,S} -7 C u0 p0 c0 {3,D} {9,S} {17,S} -8 *2 C u0 p0 c0 {4,D} {10,S} {18,S} -9 C u0 p0 c0 {7,S} {10,D} {19,S} -10 C u0 p0 c0 {8,S} {9,D} {20,S} +CH2CH2NH2 +multiplicity 2 +1 *2 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 N u0 p1 c0 {4,S} {8,S} {9,S} +6 *3 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} + +C9H8 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {5,D} {6,S} +3 C u0 p0 c0 {1,S} {7,D} {11,S} +4 *1 C u0 p0 c0 {1,S} {8,D} {12,S} +5 C u0 p0 c0 {2,D} {7,S} {13,S} +6 C u0 p0 c0 {2,S} {9,D} {15,S} +7 C u0 p0 c0 {3,D} {5,S} {14,S} +8 *2 C u0 p0 c0 {4,D} {9,S} {17,S} +9 C u0 p0 c0 {6,D} {8,S} {16,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {8,S} + +C9H9 +multiplicity 2 +1 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +2 *3 C u0 p0 c0 {3,B} {4,B} {8,S} +3 C u0 p0 c0 {2,B} {6,B} {16,S} +4 C u0 p0 c0 {2,B} {7,B} {17,S} +5 C u0 p0 c0 {6,B} {7,B} {13,S} +6 C u0 p0 c0 {3,B} {5,B} {14,S} +7 C u0 p0 c0 {4,B} {5,B} {15,S} +8 *1 C u0 p0 c0 {2,S} {9,D} {18,S} +9 *2 C u1 p0 c0 {1,S} {8,D} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} 18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {10,S} -C10H10-7 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} -2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} -3 C u0 p0 c0 {1,S} {6,D} {7,S} -4 *1 C u0 p0 c0 {1,S} {8,D} {14,S} -5 C u0 p0 c0 {2,S} {9,D} {15,S} +C8H7 +multiplicity 2 +1 C u0 p0 c0 {2,B} {5,S} {8,B} +2 C u0 p0 c0 {1,B} {3,B} {10,S} +3 C u0 p0 c0 {2,B} {4,B} {11,S} +4 C u0 p0 c0 {3,B} {6,B} {9,S} +5 C u0 p0 c0 {1,S} {7,D} {12,S} +6 C u0 p0 c0 {4,B} {8,B} {13,S} +7 C u0 p0 c0 {5,D} {14,S} {15,S} +8 *3 C u1 p0 c0 {1,B} {6,B} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} + +NH2 +multiplicity 2 +1 *3 N u1 p1 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +C9H11-10 +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {10,S} {11,S} +2 *1 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {2,S} {6,D} +4 *2 C u1 p0 c0 {2,S} {7,S} {15,S} +5 C u0 p0 c0 {1,S} {9,D} {14,S} 6 C u0 p0 c0 {3,D} {8,S} {16,S} -7 C u0 p0 c0 {3,S} {10,D} {17,S} -8 *2 C u0 p0 c0 {4,D} {6,S} {18,S} -9 C u0 p0 c0 {5,D} {10,S} {19,S} -10 C u0 p0 c0 {7,D} {9,S} {20,S} +7 C u0 p0 c0 {4,S} {8,D} {18,S} +8 C u0 p0 c0 {6,S} {7,D} {17,S} +9 C u0 p0 c0 {5,D} {19,S} {20,S} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {10,S} - -C10H10-2 -1 *1 C u0 p0 c0 {2,B} {3,B} {4,S} -2 *2 C u0 p0 c0 {1,B} {5,B} {11,S} -3 C u0 p0 c0 {1,B} {7,B} {12,S} -4 C u0 p0 c0 {1,S} {8,D} {13,S} -5 C u0 p0 c0 {2,B} {6,B} {14,S} -6 C u0 p0 c0 {5,B} {7,B} {16,S} -7 C u0 p0 c0 {3,B} {6,B} {15,S} -8 C u0 p0 c0 {4,D} {9,S} {17,S} -9 C u0 p0 c0 {8,S} {10,D} {18,S} -10 C u0 p0 c0 {9,D} {19,S} {20,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} +13 *3 H u0 p0 c0 {2,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {10,S} -20 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} -C10H10-3 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} -2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} -3 *1 C u0 p0 c0 {1,S} {6,S} {7,D} -4 C u0 p0 c0 {1,S} {9,D} {15,S} -5 C u0 p0 c0 {2,S} {8,D} {14,S} -6 C u0 p0 c0 {3,S} {10,D} {18,S} -7 *2 C u0 p0 c0 {3,D} {9,S} {19,S} -8 C u0 p0 c0 {5,D} {10,S} {16,S} -9 C u0 p0 c0 {4,D} {7,S} {20,S} -10 C u0 p0 c0 {6,D} {8,S} {17,S} -11 H u0 p0 c0 {1,S} +C9H11-11 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {4,S} {5,B} {6,B} +4 *2 C u1 p0 c0 {1,S} {3,S} {15,S} +5 C u0 p0 c0 {3,B} {7,B} {16,S} +6 C u0 p0 c0 {3,B} {9,B} {18,S} +7 C u0 p0 c0 {5,B} {8,B} {17,S} +8 C u0 p0 c0 {7,B} {9,B} {19,S} +9 C u0 p0 c0 {6,B} {8,B} {20,S} +10 H u0 p0 c0 {1,S} +11 *3 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {2,S} 15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} 18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} 20 H u0 p0 c0 {9,S} -C7H8-12 -1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 *2 C u0 p0 c0 {1,S} {4,D} {5,S} -3 C u0 p0 c0 {4,S} {6,S} {7,D} -4 *1 C u0 p0 c0 {2,D} {3,S} {12,S} -5 C u0 p0 c0 {2,S} {6,D} {13,S} -6 C u0 p0 c0 {3,S} {5,D} {11,S} -7 C u0 p0 c0 {3,D} {14,S} {15,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} +C9H11-12 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {10,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {12,S} {13,S} +4 *3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 *2 C u1 p0 c0 {1,S} {2,S} {7,S} +6 C u0 p0 c0 {2,S} {8,D} {17,S} +7 C u0 p0 c0 {5,S} {9,D} {20,S} +8 C u0 p0 c0 {6,D} {9,S} {18,S} +9 C u0 p0 c0 {7,D} {8,S} {19,S} 10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {7,S} - -C7H8-11 -1 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {3,S} {6,D} -3 C u0 p0 c0 {2,S} {5,S} {7,D} -4 *1 C u0 p0 c0 {1,S} {5,D} {10,S} -5 *2 C u0 p0 c0 {3,S} {4,D} {11,S} -6 C u0 p0 c0 {2,D} {14,S} {15,S} -7 C u0 p0 c0 {3,D} {12,S} {13,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {7,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} - -C7H8-10 -1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {4,S} {7,D} -3 *2 C u0 p0 c0 {1,S} {5,D} {10,S} -4 C u0 p0 c0 {2,S} {6,D} {11,S} -5 *1 C u0 p0 c0 {3,D} {6,S} {13,S} -6 C u0 p0 c0 {4,D} {5,S} {12,S} -7 C u0 p0 c0 {2,D} {14,S} {15,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {7,S} - -C10H10-8 -1 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} -2 C u0 p0 c0 {3,S} {6,S} {13,S} {14,S} -3 *1 C u0 p0 c0 {1,S} {2,S} {4,D} -4 *2 C u0 p0 c0 {3,D} {7,S} {8,S} -5 C u0 p0 c0 {1,S} {7,D} {15,S} -6 C u0 p0 c0 {2,S} {9,D} {16,S} -7 C u0 p0 c0 {4,S} {5,D} {17,S} -8 C u0 p0 c0 {4,S} {10,D} {18,S} -9 C u0 p0 c0 {6,D} {10,S} {19,S} -10 C u0 p0 c0 {8,D} {9,S} {20,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {8,S} 19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {7,S} -hept1en5yl +C9H11-13 multiplicity 2 -1 C u0 p0 c0 {2,D} {8,S} {9,S} -2 C u0 p0 c0 {1,D} {6,S} {10,S} -3 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} -4 *2 C u1 p0 c0 {5,S} {7,S} {14,S} -5 C u0 p0 c0 {3,S} {4,S} {15,S} {16,S} -6 *3 C u0 p0 c0 {2,S} {7,S} {17,S} {18,S} -7 *1 C u0 p0 c0 {4,S} {6,S} {19,S} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} +1 C u0 p0 c0 {3,S} {4,S} {5,S} {10,S} +2 *1 C u0 p0 c0 {3,S} {5,S} {6,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {2,S} {7,D} +6 *2 C u1 p0 c0 {2,S} {8,S} {17,S} +7 C u0 p0 c0 {5,D} {9,S} {20,S} +8 C u0 p0 c0 {6,S} {9,D} {18,S} +9 C u0 p0 c0 {7,S} {8,D} {19,S} +10 H u0 p0 c0 {1,S} +11 *3 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} 17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} 20 H u0 p0 c0 {7,S} -C7H9-14 +C9H11-14 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} -2 *3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {5,D} {11,S} -4 C u0 p0 c0 {1,S} {6,D} {12,S} -5 C u0 p0 c0 {3,D} {6,S} {13,S} -6 C u0 p0 c0 {4,D} {5,S} {14,S} -7 *2 C u1 p0 c0 {1,S} {15,S} {16,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} +1 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {10,S} +2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {2,S} {9,D} +4 C u0 p0 c0 {1,S} {6,D} {14,S} +5 *2 C u1 p0 c0 {1,S} {7,S} {15,S} +6 C u0 p0 c0 {4,D} {8,S} {16,S} +7 C u0 p0 c0 {5,S} {8,D} {17,S} +8 C u0 p0 c0 {6,S} {7,D} {18,S} +9 C u0 p0 c0 {3,D} {19,S} {20,S} +10 *3 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} + +C9H9-16 +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 *1 C u0 p0 c0 {1,S} {9,D} {17,S} +9 *2 C u1 p0 c0 {8,D} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 *3 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} -C7H9-15 +C9H9-17 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 *1 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} -3 C u0 p0 c0 {1,S} {5,S} {7,D} -4 *2 C u1 p0 c0 {2,S} {6,S} {12,S} -5 C u0 p0 c0 {3,S} {6,D} {13,S} -6 C u0 p0 c0 {4,S} {5,D} {14,S} -7 C u0 p0 c0 {3,D} {15,S} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 *3 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} +1 *3 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {3,S} {4,B} {5,B} +3 *1 C u0 p0 c0 {1,S} {2,S} {9,D} +4 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {2,B} {8,B} {17,S} +6 C u0 p0 c0 {4,B} {7,B} {14,S} +7 C u0 p0 c0 {6,B} {8,B} {15,S} +8 C u0 p0 c0 {5,B} {7,B} {16,S} +9 *2 C u1 p0 c0 {3,D} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {9,S} + +C9H9-14 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {3,B} {7,B} {14,S} +6 C u0 p0 c0 {4,B} {7,B} {15,S} +7 C u0 p0 c0 {5,B} {6,B} {16,S} +8 C u0 p0 c0 {9,D} {17,S} {18,S} +9 *2 C u1 p0 c0 {1,S} {8,D} +10 H u0 p0 c0 {1,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} -C7H9-16 +C9H9-15 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} -2 *3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -3 C u0 p0 c0 {1,S} {5,S} {7,D} -4 *2 C u1 p0 c0 {1,S} {6,S} {12,S} -5 C u0 p0 c0 {3,S} {6,D} {13,S} -6 C u0 p0 c0 {4,S} {5,D} {14,S} -7 C u0 p0 c0 {3,D} {15,S} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} +1 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 *1 C u0 p0 c0 {9,D} {17,S} {18,S} +9 *2 C u1 p0 c0 {1,S} {8,D} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {8,S} +18 *3 H u0 p0 c0 {8,S} -C7H9-17 +C9H9-12 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} -2 *3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -3 C u0 p0 c0 {4,S} {6,S} {7,D} -4 *2 C u1 p0 c0 {1,S} {3,S} {12,S} -5 C u0 p0 c0 {1,S} {6,D} {13,S} -6 C u0 p0 c0 {3,S} {5,D} {14,S} -7 C u0 p0 c0 {3,D} {15,S} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} +1 *1 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {3,B} {4,B} {8,S} +3 C u0 p0 c0 {2,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {6,B} {14,S} +5 C u0 p0 c0 {3,B} {7,B} {15,S} +6 C u0 p0 c0 {4,B} {7,B} {16,S} +7 C u0 p0 c0 {5,B} {6,B} {17,S} +8 C u0 p0 c0 {2,S} {9,D} {18,S} +9 *2 C u1 p0 c0 {1,S} {8,D} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 *3 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} -C7H9-10 +C9H9-13 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {6,D} {12,S} -4 C u0 p0 c0 {2,S} {5,D} {11,S} -5 C u0 p0 c0 {4,D} {6,S} {14,S} -6 C u0 p0 c0 {3,D} {5,S} {13,S} -7 *2 C u1 p0 c0 {1,S} {15,S} {16,S} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {5,B} {10,S} +3 C u0 p0 c0 {1,B} {6,B} {11,S} +4 *2 C u1 p0 c0 {1,S} {8,S} {15,S} +5 C u0 p0 c0 {2,B} {7,B} {12,S} +6 C u0 p0 c0 {3,B} {7,B} {13,S} +7 C u0 p0 c0 {5,B} {6,B} {14,S} +8 *1 C u0 p0 c0 {4,S} {9,D} {16,S} +9 C u0 p0 c0 {8,D} {17,S} {18,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} +16 *3 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} + +C9H9-10 +multiplicity 2 +1 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {3,B} {4,B} {8,S} +3 C u0 p0 c0 {2,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {17,S} +7 C u0 p0 c0 {4,B} {6,B} {16,S} +8 *1 C u0 p0 c0 {2,S} {9,D} {18,S} +9 *2 C u1 p0 c0 {1,S} {8,D} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {6,S} +18 *3 H u0 p0 c0 {8,S} -C7H9-11 +C9H9-11 multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} -2 *1 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} -3 C u0 p0 c0 {4,S} {6,S} {7,D} -4 *2 C u1 p0 c0 {2,S} {3,S} {13,S} -5 C u0 p0 c0 {1,S} {6,D} {12,S} -6 C u0 p0 c0 {3,S} {5,D} {14,S} -7 C u0 p0 c0 {3,D} {15,S} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 *3 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} +1 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {3,B} {4,B} {9,S} +3 C u0 p0 c0 {2,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {17,S} +7 C u0 p0 c0 {4,B} {6,B} {16,S} +8 *1 C u0 p0 c0 {1,S} {9,D} {18,S} +9 *2 C u1 p0 c0 {2,S} {8,D} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {6,S} +18 *3 H u0 p0 c0 {8,S} -C7H9-12 +C9H9-18 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 *1 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} -3 C u0 p0 c0 {1,S} {5,D} {12,S} -4 *2 C u1 p0 c0 {2,S} {6,S} {13,S} -5 C u0 p0 c0 {3,D} {7,S} {16,S} -6 C u0 p0 c0 {4,S} {7,D} {14,S} -7 C u0 p0 c0 {5,S} {6,D} {15,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 *3 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {5,S} +1 *3 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {3,B} {4,B} {9,S} +3 C u0 p0 c0 {2,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {7,B} {17,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {15,S} +7 C u0 p0 c0 {4,B} {6,B} {16,S} +8 *1 C u0 p0 c0 {1,S} {9,D} {18,S} +9 *2 C u1 p0 c0 {2,S} {8,D} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {8,S} -C7H9-13 +C9H9-19 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} -2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -3 *2 C u1 p0 c0 {1,S} {6,S} {12,S} -4 C u0 p0 c0 {2,S} {6,D} {11,S} -5 *3 C u0 p0 c0 {1,S} {7,D} {13,S} -6 C u0 p0 c0 {3,S} {4,D} {14,S} -7 C u0 p0 c0 {5,D} {15,S} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {8,S} {11,S} {12,S} +3 *2 C u1 p0 c0 {1,S} {5,S} {13,S} +4 C u0 p0 c0 {1,S} {6,D} {14,S} +5 C u0 p0 c0 {3,S} {7,D} {15,S} +6 C u0 p0 c0 {4,D} {7,S} {17,S} +7 C u0 p0 c0 {5,D} {6,S} {16,S} +8 C u0 p0 c0 {2,S} {9,T} +9 C u0 p0 c0 {8,T} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {9,S} -C7H9-18 -multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} -2 *1 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} -3 C u0 p0 c0 {1,S} {6,S} {7,D} -4 *2 C u1 p0 c0 {1,S} {2,S} {12,S} -5 C u0 p0 c0 {2,S} {6,D} {13,S} -6 C u0 p0 c0 {3,S} {5,D} {14,S} -7 C u0 p0 c0 {3,D} {15,S} {16,S} +C7H8-27 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 *2 C u0 p0 c0 {2,B} {7,B} {15,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 *1 C u0 p0 c0 {4,B} {6,B} {14,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 *3 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} - -C7H9-19 -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {3,S} {6,D} -2 *1 C u0 p0 c0 {1,S} {4,S} {5,D} -3 C u0 p0 c0 {1,S} {7,D} {8,S} -4 *2 C u1 p0 c0 {2,S} {9,S} {10,S} -5 C u0 p0 c0 {2,D} {11,S} {12,S} -6 C u0 p0 c0 {1,D} {15,S} {16,S} -7 C u0 p0 c0 {3,D} {13,S} {14,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {4,S} -C6H7-4 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {4,S} -3 C u0 p0 c0 {2,S} {5,D} {10,S} -4 C u0 p0 c0 {2,S} {6,D} {11,S} -5 C u0 p0 c0 {3,D} {6,S} {12,S} -6 C u0 p0 c0 {4,D} {5,S} {13,S} -7 H u0 p0 c0 {1,S} +C7H8-29 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 *2 C u0 p0 c0 {3,B} {6,B} {12,S} +6 *1 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} 8 H u0 p0 c0 {1,S} -9 *3 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} -C4H5-2 +CH3 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,D} {5,S} -2 C u0 p0 c0 {1,S} {4,D} {6,S} -3 C u0 p0 c0 {1,D} {7,S} {8,S} -4 *3 C u1 p0 c0 {2,D} {9,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} +1 *3 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} -C10H11-13 +C10H11-9 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} -2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} -3 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} -4 *2 C u1 p0 c0 {1,S} {7,S} {8,S} -5 C u0 p0 c0 {2,S} {7,D} {16,S} -6 C u0 p0 c0 {3,S} {9,D} {17,S} -7 C u0 p0 c0 {4,S} {5,D} {18,S} -8 C u0 p0 c0 {4,S} {10,D} {19,S} -9 C u0 p0 c0 {6,D} {10,S} {20,S} -10 C u0 p0 c0 {8,D} {9,S} {21,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {8,D} {15,S} +5 C u0 p0 c0 {2,S} {7,D} {17,S} +6 *2 C u1 p0 c0 {2,S} {9,S} {18,S} +7 C u0 p0 c0 {3,S} {5,D} {16,S} +8 C u0 p0 c0 {4,D} {10,S} {19,S} +9 C u0 p0 c0 {6,S} {10,D} {20,S} +10 C u0 p0 c0 {8,S} {9,D} {21,S} +11 H u0 p0 c0 {1,S} +12 *3 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-8 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {3,S} {8,D} +5 *2 C u1 p0 c0 {1,S} {9,S} {18,S} +6 C u0 p0 c0 {2,S} {10,D} {16,S} +7 C u0 p0 c0 {3,S} {9,D} {17,S} +8 C u0 p0 c0 {4,D} {10,S} {19,S} +9 C u0 p0 c0 {5,S} {7,D} {21,S} +10 C u0 p0 c0 {6,D} {8,S} {20,S} 11 *3 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {2,S} 14 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {9,S} + +C10H11-3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {9,D} {15,S} +5 *2 C u1 p0 c0 {2,S} {8,S} {17,S} +6 C u0 p0 c0 {2,S} {10,D} {18,S} +7 C u0 p0 c0 {3,S} {8,D} {16,S} +8 C u0 p0 c0 {5,S} {7,D} {19,S} +9 C u0 p0 c0 {4,D} {10,S} {20,S} +10 C u0 p0 c0 {6,D} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 *3 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} 19 H u0 p0 c0 {8,S} 20 H u0 p0 c0 {9,S} 21 H u0 p0 c0 {10,S} -HO2 +C10H11-2 multiplicity 2 -1 O u0 p2 c0 {2,S} {3,S} -2 *3 O u1 p2 c0 {1,S} -3 H u0 p0 c0 {1,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 *2 C u1 p0 c0 {1,S} {8,S} {16,S} +5 C u0 p0 c0 {2,S} {9,D} {17,S} +6 C u0 p0 c0 {2,S} {10,D} {18,S} +7 C u0 p0 c0 {3,S} {8,D} {15,S} +8 C u0 p0 c0 {4,S} {7,D} {19,S} +9 C u0 p0 c0 {5,D} {10,S} {20,S} +10 C u0 p0 c0 {6,D} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} -C10H9 +C10H11-5 multiplicity 2 1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} -2 *2 C u1 p0 c0 {1,S} {5,S} {6,S} -3 C u0 p0 c0 {1,S} {7,D} {12,S} -4 C u0 p0 c0 {1,S} {8,D} {13,S} -5 C u0 p0 c0 {2,S} {9,D} {14,S} -6 C u0 p0 c0 {2,S} {10,D} {15,S} -7 C u0 p0 c0 {3,D} {8,S} {16,S} -8 C u0 p0 c0 {4,D} {7,S} {17,S} -9 C u0 p0 c0 {5,D} {10,S} {18,S} -10 C u0 p0 c0 {6,D} {9,S} {19,S} +2 *2 C u1 p0 c0 {1,S} {5,S} {12,S} +3 C u0 p0 c0 {1,S} {6,D} {13,S} +4 C u0 p0 c0 {1,S} {7,D} {14,S} +5 C u0 p0 c0 {2,S} {8,D} {15,S} +6 C u0 p0 c0 {3,D} {8,S} {16,S} +7 C u0 p0 c0 {4,D} {9,S} {18,S} +8 C u0 p0 c0 {5,D} {6,S} {17,S} +9 C u0 p0 c0 {7,S} {10,D} {19,S} +10 C u0 p0 c0 {9,D} {20,S} {21,S} 11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {10,S} - -C10H8 -1 *1 C u0 p0 c0 {2,D} {3,S} {4,S} -2 *2 C u0 p0 c0 {1,D} {5,S} {6,S} -3 C u0 p0 c0 {1,S} {7,D} {11,S} -4 C u0 p0 c0 {1,S} {8,D} {12,S} -5 C u0 p0 c0 {2,S} {9,D} {13,S} -6 C u0 p0 c0 {2,S} {10,D} {14,S} -7 C u0 p0 c0 {3,D} {8,S} {15,S} -8 C u0 p0 c0 {4,D} {7,S} {16,S} -9 C u0 p0 c0 {5,D} {10,S} {17,S} -10 C u0 p0 c0 {6,D} {9,S} {18,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} -C7H9-21 +C10H11-4 multiplicity 2 -1 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} -2 *3 C u0 p0 c0 {3,S} {4,S} {5,D} -3 C u0 p0 c0 {2,S} {6,D} {11,S} -4 *1 C u0 p0 c0 {2,S} {7,D} {12,S} -5 C u0 p0 c0 {2,D} {15,S} {16,S} -6 C u0 p0 c0 {3,D} {13,S} {14,S} -7 *2 C u1 p0 c0 {1,S} {4,D} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *2 C u1 p0 c0 {1,S} {5,S} {12,S} +3 C u0 p0 c0 {1,S} {6,D} {13,S} +4 *3 C u0 p0 c0 {1,S} {7,D} {14,S} +5 C u0 p0 c0 {2,S} {8,D} {15,S} +6 C u0 p0 c0 {3,D} {8,S} {16,S} +7 C u0 p0 c0 {4,D} {9,S} {19,S} +8 C u0 p0 c0 {5,D} {6,S} {17,S} +9 C u0 p0 c0 {7,S} {10,D} {18,S} +10 C u0 p0 c0 {9,D} {20,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} - -C7H9-20 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 *1 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} -3 C u0 p0 c0 {1,S} {4,S} {6,D} -4 C u0 p0 c0 {3,S} {5,S} {7,D} -5 *2 C u1 p0 c0 {2,S} {4,S} {12,S} -6 C u0 p0 c0 {3,D} {15,S} {16,S} -7 C u0 p0 c0 {4,D} {13,S} {14,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 *3 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} -C7H9-22 +C10H11-7 multiplicity 2 -1 *1 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} -2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -3 *2 C u1 p0 c0 {1,S} {2,S} {5,S} -4 C u0 p0 c0 {1,S} {6,S} {7,D} -5 C u0 p0 c0 {3,S} {6,D} {14,S} -6 C u0 p0 c0 {4,S} {5,D} {13,S} -7 C u0 p0 c0 {4,D} {15,S} {16,S} -8 H u0 p0 c0 {1,S} -9 *3 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {5,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {8,D} {16,S} +5 C u0 p0 c0 {2,S} {10,D} {17,S} +6 *2 C u1 p0 c0 {2,S} {8,S} {18,S} +7 C u0 p0 c0 {3,S} {9,D} {15,S} +8 C u0 p0 c0 {4,D} {6,S} {21,S} +9 C u0 p0 c0 {7,D} {10,S} {19,S} +10 C u0 p0 c0 {5,D} {9,S} {20,S} +11 H u0 p0 c0 {1,S} +12 *3 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} - -C5H5 +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {8,S} + +C10H11-6 multiplicity 2 -1 *3 C u1 p0 c0 {2,S} {3,S} {6,S} -2 C u0 p0 c0 {1,S} {4,D} {7,S} -3 C u0 p0 c0 {1,S} {5,D} {8,S} -4 C u0 p0 c0 {2,D} {5,S} {9,S} -5 C u0 p0 c0 {3,D} {4,S} {10,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {12,S} +3 *3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {7,D} {8,S} +5 *2 C u1 p0 c0 {1,S} {10,S} {17,S} +6 C u0 p0 c0 {2,S} {9,D} {16,S} +7 C u0 p0 c0 {4,D} {9,S} {18,S} +8 C u0 p0 c0 {4,S} {10,D} {20,S} +9 C u0 p0 c0 {6,D} {7,S} {19,S} +10 C u0 p0 c0 {5,S} {8,D} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {10,S} -C5H6 -1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 *2 C u0 p0 c0 {1,S} {4,D} {8,S} -3 C u0 p0 c0 {1,S} {5,D} {9,S} -4 *1 C u0 p0 c0 {2,D} {5,S} {10,S} -5 C u0 p0 c0 {3,D} {4,S} {11,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} +C12H18 +1 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} +2 C u0 p0 c0 {1,S} {3,S} {17,S} {18,S} +3 C u0 p0 c0 {2,S} {5,S} {19,S} {20,S} +4 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {7,S} {21,S} {22,S} +6 C u0 p0 c0 {4,S} {23,S} {24,S} {25,S} +7 *1 C u0 p0 c0 {5,S} {8,B} {9,B} +8 *2 C u0 p0 c0 {7,B} {10,B} {26,S} +9 C u0 p0 c0 {7,B} {12,B} {30,S} +10 C u0 p0 c0 {8,B} {11,B} {27,S} +11 C u0 p0 c0 {10,B} {12,B} {28,S} +12 C u0 p0 c0 {9,B} {11,B} {29,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {8,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {11,S} +29 H u0 p0 c0 {12,S} +30 H u0 p0 c0 {9,S} -C5H7 -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {4,D} {8,S} -3 *1 C u0 p0 c0 {1,S} {5,D} {9,S} -4 C u0 p0 c0 {2,D} {10,S} {11,S} -5 *2 C u1 p0 c0 {3,D} {12,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} +C9H10-7 +1 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {5,B} {6,B} +3 *1 C u0 p0 c0 {1,S} {4,D} {13,S} +4 *2 C u0 p0 c0 {2,S} {3,D} {17,S} +5 C u0 p0 c0 {2,B} {7,B} {14,S} +6 C u0 p0 c0 {2,B} {9,B} {16,S} +7 C u0 p0 c0 {5,B} {8,B} {15,S} +8 C u0 p0 c0 {7,B} {9,B} {18,S} +9 C u0 p0 c0 {6,B} {8,B} {19,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} -C4H5 +C9H10-6 +1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {4,B} {5,B} +3 C u0 p0 c0 {1,S} {9,D} {12,S} +4 *1 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {2,B} {7,B} {14,S} +6 *2 C u0 p0 c0 {4,B} {8,B} {15,S} +7 C u0 p0 c0 {5,B} {8,B} {16,S} +8 C u0 p0 c0 {6,B} {7,B} {17,S} +9 C u0 p0 c0 {3,D} {18,S} {19,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} + +C4H5-11 multiplicity 2 -1 C u0 p0 c0 {2,D} {4,S} {5,S} -2 C u0 p0 c0 {1,D} {6,S} {7,S} -3 C u0 p0 c0 {4,D} {8,S} {9,S} -4 *3 C u1 p0 c0 {1,S} {3,D} +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *2 C u1 p0 c0 {1,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {3,T} {9,S} 5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} +6 *3 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} -butene2 -1 *1 C u0 p0 c0 {2,D} {3,S} {11,S} -2 *2 C u0 p0 c0 {1,D} {4,S} {12,S} -3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} -4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} +C9H10-9 +1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {9,D} +3 *1 C u0 p0 c0 {2,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {13,S} +5 *2 C u0 p0 c0 {3,B} {7,B} {14,S} +6 C u0 p0 c0 {4,B} {8,B} {15,S} +7 C u0 p0 c0 {5,B} {8,B} {16,S} +8 C u0 p0 c0 {6,B} {7,B} {17,S} +9 C u0 p0 c0 {2,D} {18,S} {19,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} + +C10H11-19 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {6,S} {11,S} +2 C u0 p0 c0 {5,S} {6,S} {12,S} {13,S} +3 *3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {5,B} {8,B} +5 C u0 p0 c0 {2,S} {4,B} {7,B} +6 *2 C u1 p0 c0 {1,S} {2,S} {17,S} +7 C u0 p0 c0 {5,B} {10,B} {21,S} +8 C u0 p0 c0 {4,B} {9,B} {18,S} +9 C u0 p0 c0 {8,B} {10,B} {19,S} +10 C u0 p0 c0 {7,B} {9,B} {20,S} 11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {7,S} -C4H7 +C6H7-8 multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {3,D} {4,S} -3 C u0 p0 c0 {2,D} {8,S} {9,S} -4 *3 C u1 p0 c0 {2,S} {10,S} {11,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,D} {9,S} +3 *2 C u1 p0 c0 {1,S} {5,S} {10,S} +4 C u0 p0 c0 {2,D} {6,S} {11,S} +5 C u0 p0 c0 {3,S} {6,D} {12,S} +6 C u0 p0 c0 {4,S} {5,D} {13,S} 7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} -C7H9-6 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 *3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -3 *2 C u1 p0 c0 {1,S} {4,S} {5,S} -4 C u0 p0 c0 {3,S} {6,D} {14,S} -5 C u0 p0 c0 {3,S} {7,D} {16,S} -6 C u0 p0 c0 {4,D} {7,S} {13,S} -7 C u0 p0 c0 {5,D} {6,S} {15,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} +C9H10-8 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {5,B} {7,B} +5 *1 C u0 p0 c0 {2,S} {4,B} {6,B} +6 *2 C u0 p0 c0 {5,B} {8,B} {17,S} +7 C u0 p0 c0 {4,B} {9,B} {19,S} +8 C u0 p0 c0 {6,B} {9,B} {16,S} +9 C u0 p0 c0 {7,B} {8,B} {18,S} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {5,S} - -C7H11-5 -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} -2 *1 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} -3 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} -4 C u0 p0 c0 {1,S} {3,S} {5,D} -5 C u0 p0 c0 {4,D} {15,S} {16,S} -6 C u0 p0 c0 {7,D} {17,S} {18,S} -7 *2 C u1 p0 c0 {2,S} {6,D} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {8,S} 17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {7,S} -C7H9-4 +C10H11-11 multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {6,S} {8,S} -2 *1 C u0 p0 c0 {3,S} {5,S} {9,S} {10,S} -3 *2 C u1 p0 c0 {1,S} {2,S} {11,S} -4 C u0 p0 c0 {1,S} {5,D} {12,S} -5 C u0 p0 c0 {2,S} {4,D} {14,S} -6 C u0 p0 c0 {1,S} {7,D} {13,S} -7 C u0 p0 c0 {6,D} {15,S} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 *3 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 *1 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {7,S} {8,D} +5 C u0 p0 c0 {2,S} {7,D} {16,S} +6 *2 C u1 p0 c0 {3,S} {9,S} {17,S} +7 C u0 p0 c0 {4,S} {5,D} {18,S} +8 C u0 p0 c0 {4,D} {10,S} {19,S} +9 C u0 p0 c0 {6,S} {10,D} {21,S} +10 C u0 p0 c0 {8,S} {9,D} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 *3 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {9,S} -C7H9-5 +C10H11-10 multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} -2 *1 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {5,D} {11,S} -4 C u0 p0 c0 {1,S} {6,D} {12,S} -5 C u0 p0 c0 {3,D} {6,S} {13,S} -6 C u0 p0 c0 {4,D} {5,S} {14,S} -7 *2 C u1 p0 c0 {2,S} {15,S} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {12,S} +3 *3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {7,D} {8,S} +5 *2 C u1 p0 c0 {1,S} {7,S} {17,S} +6 C u0 p0 c0 {2,S} {9,D} {16,S} +7 C u0 p0 c0 {4,D} {5,S} {21,S} +8 C u0 p0 c0 {4,S} {10,D} {20,S} +9 C u0 p0 c0 {6,D} {10,S} {19,S} +10 C u0 p0 c0 {8,D} {9,S} {18,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {7,S} -C7H9-2 +C6H7-3 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} -2 *1 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {5,D} {11,S} -4 C u0 p0 c0 {1,S} {6,D} {12,S} -5 C u0 p0 c0 {3,D} {6,S} {13,S} -6 C u0 p0 c0 {4,D} {5,S} {14,S} -7 *2 C u1 p0 c0 {2,S} {15,S} {16,S} +1 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {4,D} {11,S} {12,S} +4 *2 C u1 p0 c0 {1,S} {3,D} +5 C u0 p0 c0 {2,S} {6,T} +6 C u0 p0 c0 {5,T} {13,S} +7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} -10 *3 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} -C7H9-3 +C6H7-2 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} -2 *1 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {6,D} {11,S} -4 C u0 p0 c0 {1,S} {7,D} {12,S} -5 *2 C u1 p0 c0 {2,S} {6,S} {13,S} -6 C u0 p0 c0 {3,D} {5,S} {14,S} -7 C u0 p0 c0 {4,D} {15,S} {16,S} +1 *3 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {1,S} {6,T} +5 *2 C u1 p0 c0 {3,D} {12,S} +6 C u0 p0 c0 {4,T} {13,S} +7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} -10 *3 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} -C7H11-2 +C6H7-5 multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} -2 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} -3 *1 C u0 p0 c0 {5,S} {6,S} {12,S} {13,S} -4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} -5 *2 C u1 p0 c0 {1,S} {3,S} {4,S} -6 C u0 p0 c0 {2,S} {3,S} {7,D} -7 C u0 p0 c0 {6,D} {17,S} {18,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 C u0 p0 c0 {2,D} {5,S} {10,S} +5 C u0 p0 c0 {3,D} {4,S} {11,S} +6 *2 C u1 p0 c0 {1,S} {12,S} {13,S} +7 *3 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} -13 *3 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} -C7H11-3 +C10H11-14 multiplicity 2 -1 *3 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} -2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} -3 C u0 p0 c0 {7,S} {13,S} {14,S} {15,S} -4 C u0 p0 c0 {1,S} {2,S} {6,D} -5 *1 C u0 p0 c0 {1,S} {7,D} {16,S} -6 C u0 p0 c0 {4,D} {17,S} {18,S} -7 *2 C u1 p0 c0 {3,S} {5,D} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {3,S} {8,D} +5 *2 C u1 p0 c0 {1,S} {9,S} {18,S} +6 C u0 p0 c0 {2,S} {7,D} {16,S} +7 C u0 p0 c0 {3,S} {6,D} {17,S} +8 C u0 p0 c0 {4,D} {10,S} {19,S} +9 C u0 p0 c0 {5,S} {10,D} {21,S} +10 C u0 p0 c0 {8,S} {9,D} {20,S} +11 *3 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} 14 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {9,S} -C7H7-2 +C6H7-7 multiplicity 2 -1 *2 C u1 p0 c0 {2,S} {3,S} {6,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {6,D} +3 *2 C u1 p0 c0 {1,S} {5,S} {9,S} +4 C u0 p0 c0 {2,S} {5,D} {10,S} +5 C u0 p0 c0 {3,S} {4,D} {11,S} +6 C u0 p0 c0 {2,D} {12,S} {13,S} +7 H u0 p0 c0 {1,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} + +C6H7-6 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {5,S} {6,D} +3 *2 C u1 p0 c0 {1,S} {2,S} {9,S} +4 C u0 p0 c0 {1,S} {5,D} {10,S} +5 C u0 p0 c0 {2,S} {4,D} {11,S} +6 C u0 p0 c0 {2,D} {12,S} {13,S} +7 H u0 p0 c0 {1,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} + +C7H6 +1 *2 C u0 p0 c0 {2,S} {3,S} {7,D} 2 C u0 p0 c0 {1,S} {4,D} {8,S} 3 C u0 p0 c0 {1,S} {5,D} {11,S} 4 C u0 p0 c0 {2,D} {5,S} {9,S} 5 C u0 p0 c0 {3,D} {4,S} {10,S} -6 *1 C u0 p0 c0 {1,S} {7,D} {12,S} -7 C u0 p0 c0 {6,D} {13,S} {14,S} +6 C u0 p0 c0 {7,D} {12,S} {13,S} +7 *1 C u0 p0 c0 {1,D} {6,D} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {3,S} -12 *3 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} + +C7H7 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {4,D} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {2,D} {5,S} {12,S} +5 C u0 p0 c0 {3,D} {4,S} {13,S} +6 *1 C u0 p0 c0 {1,S} {7,D} {11,S} +7 *2 C u1 p0 c0 {6,D} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {7,S} -C7H9-9 +C7H8 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,D} {9,S} +3 C u0 p0 c0 {1,S} {6,D} {10,S} +4 *2 C u0 p0 c0 {1,S} {7,D} {11,S} +5 C u0 p0 c0 {2,D} {6,S} {12,S} +6 C u0 p0 c0 {3,D} {5,S} {13,S} +7 *1 C u0 p0 c0 {4,D} {14,S} {15,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} + +C7H9 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} -2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -3 *2 C u1 p0 c0 {1,S} {5,S} {12,S} +1 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} +2 *1 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {12,S} 4 C u0 p0 c0 {1,S} {6,D} {13,S} -5 C u0 p0 c0 {3,S} {7,D} {15,S} -6 C u0 p0 c0 {4,D} {7,S} {16,S} -7 C u0 p0 c0 {5,D} {6,S} {14,S} -8 *3 H u0 p0 c0 {1,S} +5 C u0 p0 c0 {1,S} {7,D} {14,S} +6 C u0 p0 c0 {4,D} {7,S} {15,S} +7 C u0 p0 c0 {5,D} {6,S} {16,S} +8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} +11 *3 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} - -butene1_2 -1 *2 C u0 p0 c0 {2,D} {5,S} {6,S} -2 *1 C u0 p0 c0 {1,D} {4,S} {7,S} -3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -4 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} -butene1_1 -1 *1 C u0 p0 c0 {2,D} {5,S} {6,S} -2 *2 C u0 p0 c0 {1,D} {4,S} {7,S} -3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -4 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +C4H6-2 +1 *1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 *2 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} 5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} CH2CHNH2 1 *2 C u0 p0 c0 {2,S} {3,S} {4,D} @@ -2367,39 +2160,93 @@ CH2CHNH2 7 H u0 p0 c0 {5,S} 8 H u0 p0 c0 {5,S} -CH2CH2NH2 -multiplicity 2 -1 *2 C u1 p0 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} -5 N u0 p1 c0 {4,S} {8,S} {9,S} -6 *3 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {5,S} +C4H2-2 +1 *2 C u0 p0 c0 {3,T} {5,S} +2 C u0 p0 c0 {4,T} {6,S} +3 *1 C u0 p0 c0 {1,T} {4,S} +4 C u0 p0 c0 {2,T} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} -NH2 -multiplicity 2 -1 *3 N u1 p1 c0 {2,S} {3,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} +C6H8-6 +1 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {6,S} {9,S} {10,S} +3 *1 C u0 p0 c0 {1,S} {4,D} {11,S} +4 *2 C u0 p0 c0 {2,S} {3,D} {12,S} +5 C u0 p0 c0 {1,S} {6,D} {13,S} +6 C u0 p0 c0 {2,S} {5,D} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} -CH2NH -1 *2 C u0 p0 c0 {2,S} {3,S} {4,D} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 *1 N u0 p1 c0 {1,D} {5,S} -5 H u0 p0 c0 {4,S} +C6H8-4 +1 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {5,S} {9,S} {10,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {6,D} +4 C u0 p0 c0 {1,S} {5,D} {11,S} +5 C u0 p0 c0 {2,S} {4,D} {12,S} +6 *2 C u0 p0 c0 {3,D} {13,S} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} -CH2NH2 -multiplicity 2 -1 *2 C u1 p0 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 *1 N u0 p1 c0 {1,S} {5,S} {6,S} -5 *3 H u0 p0 c0 {4,S} -6 H u0 p0 c0 {4,S} +C6H8-5 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *2 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {2,S} {6,D} {12,S} +5 *1 C u0 p0 c0 {3,D} {6,S} {13,S} +6 C u0 p0 c0 {4,D} {5,S} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + +C6H8-2 +1 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 *2 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {3,D} {6,S} {13,S} +6 *1 C u0 p0 c0 {4,D} {5,S} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + +C6H8-3 +1 *1 C u0 p0 c0 {2,D} {3,S} {8,S} +2 *2 C u0 p0 c0 {1,D} {4,S} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {7,S} +4 C u0 p0 c0 {2,S} {6,D} {10,S} +5 C u0 p0 c0 {3,D} {11,S} {12,S} +6 C u0 p0 c0 {4,D} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} C4H9-1 multiplicity 2 @@ -2417,571 +2264,285 @@ multiplicity 2 12 H u0 p0 c0 {6,S} 13 H u0 p0 c0 {6,S} -C8H8 -1 C u0 p0 c0 {2,B} {3,B} {4,S} -2 C u0 p0 c0 {1,B} {5,B} {10,S} -3 C u0 p0 c0 {1,B} {7,B} {14,S} -4 *2 C u0 p0 c0 {1,S} {8,D} {9,S} -5 C u0 p0 c0 {2,B} {6,B} {11,S} -6 C u0 p0 c0 {5,B} {7,B} {12,S} -7 C u0 p0 c0 {3,B} {6,B} {13,S} -8 *1 C u0 p0 c0 {4,D} {15,S} {16,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {8,S} - -C12H17-1 +C9H9-20 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {15,S} {16,S} -2 *3 C u0 p0 c0 {1,S} {4,S} {17,S} {18,S} -3 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} -4 *1 C u0 p0 c0 {2,S} {7,S} {19,S} {20,S} -5 C u0 p0 c0 {3,S} {21,S} {22,S} {23,S} -6 C u0 p0 c0 {7,S} {8,B} {9,B} -7 *2 C u1 p0 c0 {4,S} {6,S} {24,S} -8 C u0 p0 c0 {6,B} {10,B} {25,S} -9 C u0 p0 c0 {6,B} {12,B} {29,S} -10 C u0 p0 c0 {8,B} {11,B} {26,S} -11 C u0 p0 c0 {10,B} {12,B} {27,S} -12 C u0 p0 c0 {9,B} {11,B} {28,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {1,S} -16 H u0 p0 c0 {1,S} -17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {2,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {5,S} -23 H u0 p0 c0 {5,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {8,S} -26 H u0 p0 c0 {10,S} -27 H u0 p0 c0 {11,S} -28 H u0 p0 c0 {12,S} -29 H u0 p0 c0 {9,S} - -C9H11-1 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -2 *3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} -3 C u0 p0 c0 {4,S} {5,B} {6,B} -4 *2 C u1 p0 c0 {1,S} {3,S} {15,S} -5 C u0 p0 c0 {3,B} {7,B} {16,S} -6 C u0 p0 c0 {3,B} {9,B} {20,S} -7 C u0 p0 c0 {5,B} {8,B} {17,S} -8 C u0 p0 c0 {7,B} {9,B} {18,S} -9 C u0 p0 c0 {6,B} {8,B} {19,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 *2 C u1 p0 c0 {1,S} {5,S} {11,S} +3 C u0 p0 c0 {1,S} {6,D} {12,S} +4 *3 C u0 p0 c0 {1,S} {9,D} {16,S} +5 C u0 p0 c0 {2,S} {7,D} {13,S} +6 C u0 p0 c0 {3,D} {7,S} {15,S} +7 C u0 p0 c0 {5,D} {6,S} {14,S} +8 C u0 p0 c0 {9,D} {17,S} {18,S} +9 C u0 p0 c0 {4,D} {8,D} 10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {6,S} - -C7H7-3 -multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {7,S} -2 C u0 p0 c0 {1,B} {4,B} {8,S} -3 C u0 p0 c0 {1,B} {6,B} {12,S} -4 C u0 p0 c0 {2,B} {5,B} {9,S} -5 C u0 p0 c0 {4,B} {6,B} {10,S} -6 C u0 p0 c0 {3,B} {5,B} {11,S} -7 *3 C u1 p0 c0 {1,S} {13,S} {14,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {7,S} - -C2H4 -1 *1 C u0 p0 c0 {2,D} {3,S} {4,S} -2 *2 C u0 p0 c0 {1,D} {5,S} {6,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} - -C9H11-3 -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} -2 *1 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -3 C u0 p0 c0 {1,S} {4,B} {5,B} -4 C u0 p0 c0 {3,B} {6,B} {14,S} -5 C u0 p0 c0 {3,B} {8,B} {18,S} -6 C u0 p0 c0 {4,B} {7,B} {15,S} -7 C u0 p0 c0 {6,B} {8,B} {16,S} -8 C u0 p0 c0 {5,B} {7,B} {17,S} -9 *2 C u1 p0 c0 {2,S} {19,S} {20,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} 17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {9,S} - -C12H18 -1 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} -2 C u0 p0 c0 {1,S} {3,S} {17,S} {18,S} -3 C u0 p0 c0 {2,S} {5,S} {19,S} {20,S} -4 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} -5 C u0 p0 c0 {3,S} {7,S} {21,S} {22,S} -6 C u0 p0 c0 {4,S} {23,S} {24,S} {25,S} -7 *1 C u0 p0 c0 {5,S} {8,B} {9,B} -8 *2 C u0 p0 c0 {7,B} {10,B} {26,S} -9 C u0 p0 c0 {7,B} {12,B} {30,S} -10 C u0 p0 c0 {8,B} {11,B} {27,S} -11 C u0 p0 c0 {10,B} {12,B} {28,S} -12 C u0 p0 c0 {9,B} {11,B} {29,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {1,S} -16 H u0 p0 c0 {1,S} -17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {2,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {3,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {5,S} -23 H u0 p0 c0 {6,S} -24 H u0 p0 c0 {6,S} -25 H u0 p0 c0 {6,S} -26 H u0 p0 c0 {8,S} -27 H u0 p0 c0 {10,S} -28 H u0 p0 c0 {11,S} -29 H u0 p0 c0 {12,S} -30 H u0 p0 c0 {9,S} - -C12H19-1 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {8,S} {9,S} {13,S} -2 C u0 p0 c0 {1,S} {5,S} {22,S} {23,S} -3 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} -4 C u0 p0 c0 {3,S} {5,S} {18,S} {19,S} -5 C u0 p0 c0 {2,S} {4,S} {20,S} {21,S} -6 C u0 p0 c0 {3,S} {7,S} {14,S} {15,S} -7 C u0 p0 c0 {6,S} {24,S} {25,S} {26,S} -8 *2 C u0 p0 c0 {1,S} {10,D} {27,S} -9 C u0 p0 c0 {1,S} {11,D} {28,S} -10 C u0 p0 c0 {8,D} {12,S} {30,S} -11 C u0 p0 c0 {9,D} {12,S} {31,S} -12 C u1 p0 c0 {10,S} {11,S} {29,S} -13 *3 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {2,S} -23 H u0 p0 c0 {2,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {7,S} -26 H u0 p0 c0 {7,S} -27 H u0 p0 c0 {8,S} -28 H u0 p0 c0 {9,S} -29 H u0 p0 c0 {12,S} -30 H u0 p0 c0 {10,S} -31 H u0 p0 c0 {11,S} - -C7H9-23 -multiplicity 2 -1 *1 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} -2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -3 C u0 p0 c0 {2,S} {4,D} {6,S} -4 *2 C u0 p0 c0 {1,S} {3,D} {13,S} -5 C u0 p0 c0 {1,S} {7,D} {14,S} -6 C u1 p0 c0 {3,S} {7,S} {15,S} -7 C u0 p0 c0 {5,D} {6,S} {16,S} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} - -C7H9-24 -multiplicity 2 -1 *1 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} -2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -3 *2 C u0 p0 c0 {1,S} {2,S} {5,D} -4 C u0 p0 c0 {1,S} {6,D} {13,S} -5 C u0 p0 c0 {3,D} {7,S} {15,S} -6 C u0 p0 c0 {4,D} {7,S} {16,S} -7 C u1 p0 c0 {5,S} {6,S} {14,S} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} - -C7H9-25 -multiplicity 2 -1 *1 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} -2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -3 C u0 p0 c0 {2,S} {6,D} {7,S} -4 *2 C u1 p0 c0 {1,S} {6,S} {13,S} -5 C u0 p0 c0 {1,S} {7,D} {14,S} -6 C u0 p0 c0 {3,D} {4,S} {15,S} -7 C u0 p0 c0 {3,S} {5,D} {16,S} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} - -C7H9-26 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} -2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -3 C u0 p0 c0 {1,S} {5,D} {12,S} -4 *2 C u0 p0 c0 {1,S} {6,D} {13,S} -5 C u0 p0 c0 {3,D} {7,S} {15,S} -6 C u0 p0 c0 {4,D} {7,S} {16,S} -7 C u1 p0 c0 {5,S} {6,S} {14,S} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} -C7H8-27 +C7H8-13 1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 C u0 p0 c0 {2,B} {5,B} {11,S} -4 *2 C u0 p0 c0 {2,B} {7,B} {15,S} -5 C u0 p0 c0 {3,B} {6,B} {12,S} +2 *2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 *1 C u0 p0 c0 {2,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 C u0 p0 c0 {3,B} {6,B} {11,S} 6 C u0 p0 c0 {5,B} {7,B} {13,S} -7 *1 C u0 p0 c0 {4,B} {6,B} {14,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {7,S} 15 H u0 p0 c0 {4,S} -C7H8-29 +C7H8-12 1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 C u0 p0 c0 {2,B} {5,B} {11,S} -4 C u0 p0 c0 {2,B} {7,B} {15,S} -5 *2 C u0 p0 c0 {3,B} {6,B} {12,S} -6 *1 C u0 p0 c0 {5,B} {7,B} {13,S} -7 C u0 p0 c0 {4,B} {6,B} {14,S} +2 *2 C u0 p0 c0 {1,S} {4,D} {5,S} +3 C u0 p0 c0 {4,S} {6,S} {7,D} +4 *1 C u0 p0 c0 {2,D} {3,S} {12,S} +5 C u0 p0 c0 {2,S} {6,D} {13,S} +6 C u0 p0 c0 {3,S} {5,D} {11,S} +7 C u0 p0 c0 {3,D} {14,S} {15,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} -C6H5 -multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {8,S} -2 C u0 p0 c0 {1,B} {4,B} {7,S} -3 C u0 p0 c0 {1,B} {5,B} {9,S} -4 C u0 p0 c0 {2,B} {6,B} {10,S} -5 C u0 p0 c0 {3,B} {6,B} {11,S} -6 *3 C u1 p0 c0 {4,B} {5,B} -7 H u0 p0 c0 {2,S} +C7H8-11 +1 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {6,D} +3 C u0 p0 c0 {2,S} {5,S} {7,D} +4 *1 C u0 p0 c0 {1,S} {5,D} {10,S} +5 *2 C u0 p0 c0 {3,S} {4,D} {11,S} +6 C u0 p0 c0 {2,D} {14,S} {15,S} +7 C u0 p0 c0 {3,D} {12,S} {13,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} - -C9H11 -multiplicity 2 -1 *1 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} -2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} -3 *3 C u0 p0 c0 {1,S} {5,B} {6,B} -4 *2 C u1 p0 c0 {1,S} {2,S} {15,S} -5 C u0 p0 c0 {3,B} {8,B} {19,S} -6 C u0 p0 c0 {3,B} {9,B} {20,S} -7 C u0 p0 c0 {8,B} {9,B} {17,S} -8 C u0 p0 c0 {5,B} {7,B} {16,S} -9 C u0 p0 c0 {6,B} {7,B} {18,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {6,S} - -C9H11-2 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} -3 *3 C u0 p0 c0 {1,S} {4,B} {5,B} -4 C u0 p0 c0 {3,B} {7,B} {17,S} -5 C u0 p0 c0 {3,B} {8,B} {18,S} -6 C u0 p0 c0 {7,B} {8,B} {15,S} -7 C u0 p0 c0 {4,B} {6,B} {14,S} -8 C u0 p0 c0 {5,B} {6,B} {16,S} -9 *2 C u1 p0 c0 {1,S} {19,S} {20,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {9,S} - -C9H11-4 -multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} -2 *1 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} -3 C u0 p0 c0 {1,S} {5,B} {6,B} -4 *2 C u1 p0 c0 {1,S} {2,S} {15,S} -5 C u0 p0 c0 {3,B} {7,B} {16,S} -6 C u0 p0 c0 {3,B} {9,B} {19,S} -7 C u0 p0 c0 {5,B} {8,B} {17,S} -8 C u0 p0 c0 {7,B} {9,B} {18,S} -9 C u0 p0 c0 {6,B} {8,B} {20,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 *3 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {9,S} -C9H10 -1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -2 C u0 p0 c0 {1,S} {4,B} {5,B} -3 *2 C u0 p0 c0 {1,S} {9,D} {12,S} -4 C u0 p0 c0 {2,B} {6,B} {13,S} -5 C u0 p0 c0 {2,B} {8,B} {16,S} -6 C u0 p0 c0 {4,B} {7,B} {14,S} -7 C u0 p0 c0 {6,B} {8,B} {15,S} -8 C u0 p0 c0 {5,B} {7,B} {17,S} -9 *1 C u0 p0 c0 {3,D} {18,S} {19,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {6,S} +C7H8-10 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {7,D} +3 *2 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {2,S} {6,D} {11,S} +5 *1 C u0 p0 c0 {3,D} {6,S} {13,S} +6 C u0 p0 c0 {4,D} {5,S} {12,S} +7 C u0 p0 c0 {2,D} {14,S} {15,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} 15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {9,S} - -C9H11-5 -multiplicity 2 -1 *1 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} -2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} -3 C u0 p0 c0 {1,S} {5,B} {6,B} -4 *2 C u1 p0 c0 {1,S} {2,S} {15,S} -5 C u0 p0 c0 {3,B} {7,B} {16,S} -6 C u0 p0 c0 {3,B} {9,B} {19,S} -7 C u0 p0 c0 {5,B} {8,B} {17,S} -8 C u0 p0 c0 {7,B} {9,B} {18,S} -9 C u0 p0 c0 {6,B} {8,B} {20,S} -10 H u0 p0 c0 {1,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {9,S} -C9H10-2 -1 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -2 C u0 p0 c0 {4,S} {5,B} {6,B} -3 *2 C u0 p0 c0 {1,S} {4,D} {13,S} -4 *1 C u0 p0 c0 {2,S} {3,D} {18,S} -5 C u0 p0 c0 {2,B} {7,B} {14,S} -6 C u0 p0 c0 {2,B} {9,B} {17,S} -7 C u0 p0 c0 {5,B} {8,B} {15,S} -8 C u0 p0 c0 {7,B} {9,B} {16,S} -9 C u0 p0 c0 {6,B} {8,B} {19,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} +C7H8-15 +1 *1 C u0 p0 c0 {2,B} {4,B} {9,S} +2 *2 C u0 p0 c0 {1,B} {3,B} {10,S} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {1,B} {6,B} {8,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {4,B} {5,B} {7,S} +7 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} 15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {9,S} - -C9H11-6 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} -2 *3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} -3 C u0 p0 c0 {1,S} {4,B} {5,B} -4 C u0 p0 c0 {3,B} {6,B} {14,S} -5 C u0 p0 c0 {3,B} {7,B} {15,S} -6 C u0 p0 c0 {4,B} {8,B} {16,S} -7 C u0 p0 c0 {5,B} {8,B} {17,S} -8 C u0 p0 c0 {6,B} {7,B} {18,S} -9 *2 C u1 p0 c0 {1,S} {19,S} {20,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {9,S} -C8H8-2 -1 C u0 p0 c0 {2,B} {3,B} {4,S} -2 C u0 p0 c0 {1,B} {5,B} {10,S} -3 C u0 p0 c0 {1,B} {6,B} {11,S} -4 *1 C u0 p0 c0 {1,S} {8,D} {9,S} -5 C u0 p0 c0 {2,B} {7,B} {12,S} -6 C u0 p0 c0 {3,B} {7,B} {13,S} -7 C u0 p0 c0 {5,B} {6,B} {14,S} -8 *2 C u0 p0 c0 {4,D} {15,S} {16,S} -9 H u0 p0 c0 {4,S} +C7H8-14 +1 *2 C u0 p0 c0 {2,B} {4,B} {9,S} +2 C u0 p0 c0 {1,B} {3,B} {10,S} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 *1 C u0 p0 c0 {1,B} {6,B} {8,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {4,B} {5,B} {7,S} +7 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} 14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {7,S} -C9H11-7 +C4H5-9 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} -3 C u0 p0 c0 {1,S} {4,B} {5,B} -4 C u0 p0 c0 {3,B} {6,B} {14,S} -5 C u0 p0 c0 {3,B} {7,B} {15,S} -6 C u0 p0 c0 {4,B} {8,B} {16,S} -7 C u0 p0 c0 {5,B} {8,B} {17,S} -8 C u0 p0 c0 {6,B} {7,B} {18,S} -9 *2 C u1 p0 c0 {1,S} {19,S} {20,S} -10 *3 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {9,S} +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} -C9H10-3 -1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -2 *1 C u0 p0 c0 {1,S} {3,S} {9,D} -3 C u0 p0 c0 {2,S} {4,B} {5,B} -4 C u0 p0 c0 {3,B} {6,B} {13,S} -5 C u0 p0 c0 {3,B} {7,B} {14,S} -6 C u0 p0 c0 {4,B} {8,B} {15,S} -7 C u0 p0 c0 {5,B} {8,B} {16,S} -8 C u0 p0 c0 {6,B} {7,B} {17,S} -9 *2 C u0 p0 c0 {2,D} {18,S} {19,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {9,S} +C4H5-8 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,D} {5,S} +2 *1 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 *2 C u1 p0 c0 {2,D} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} -C9H11-8 +C2H3O multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -2 *1 C u0 p0 c0 {1,S} {9,S} {12,S} {13,S} -3 C u0 p0 c0 {1,S} {4,B} {5,B} -4 C u0 p0 c0 {3,B} {6,B} {14,S} -5 C u0 p0 c0 {3,B} {7,B} {15,S} -6 C u0 p0 c0 {4,B} {8,B} {16,S} -7 C u0 p0 c0 {5,B} {8,B} {17,S} -8 C u0 p0 c0 {6,B} {7,B} {18,S} -9 *2 C u1 p0 c0 {2,S} {19,S} {20,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 *3 H u0 p0 c0 {2,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u1 p0 c0 {1,S} {6,D} +3 *3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u0 p2 c0 {2,D} + +C4H5-3 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {2,S} {3,D} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +C4H5-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 *3 C u1 p0 c0 {2,D} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +C4H5-5 +multiplicity 2 +1 *1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {6,S} {7,S} +3 C u0 p0 c0 {4,D} {8,S} {9,S} +4 *2 C u1 p0 c0 {1,S} {3,D} +5 *3 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C4H5-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 *2 C u1 p0 c0 {1,S} {2,S} {7,S} +4 C u0 p0 c0 {2,D} {8,S} {9,S} +5 H u0 p0 c0 {1,S} +6 *3 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +C4H5-7 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 *1 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 *2 C u1 p0 c0 {2,D} {9,S} +5 H u0 p0 c0 {1,S} +6 *3 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +C4H5-6 +multiplicity 2 +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {6,S} {7,S} +3 *1 C u0 p0 c0 {4,D} {8,S} {9,S} +4 *2 C u1 p0 c0 {1,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 H u0 p0 c0 {3,S} + +C10H7 +multiplicity 2 +1 *3 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {8,S} +3 C u0 p0 c0 {1,B} {6,B} {14,S} +4 C u0 p0 c0 {2,B} {5,B} {13,S} +5 C u0 p0 c0 {4,B} {6,B} {12,S} +6 C u0 p0 c0 {3,B} {5,B} {11,S} +7 *1 C u0 p0 c0 {1,S} {9,D} {15,S} +8 C u0 p0 c0 {2,S} {10,T} +9 *2 C u1 p0 c0 {7,D} {16,S} +10 C u0 p0 c0 {8,T} {17,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} + +C10H6 +1 C u0 p0 c0 {2,B} {3,B} {8,S} +2 C u0 p0 c0 {1,B} {4,B} {7,S} +3 C u0 p0 c0 {1,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {6,B} {14,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {4,B} {5,B} {13,S} +7 *1 C u0 p0 c0 {2,S} {9,T} +8 C u0 p0 c0 {1,S} {10,T} +9 *2 C u0 p0 c0 {7,T} {15,S} +10 C u0 p0 c0 {8,T} {16,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {10,S} -C9H10-4 -1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -2 C u0 p0 c0 {1,S} {4,B} {5,B} -3 *1 C u0 p0 c0 {1,S} {9,D} {12,S} -4 C u0 p0 c0 {2,B} {6,B} {13,S} -5 C u0 p0 c0 {2,B} {7,B} {14,S} -6 C u0 p0 c0 {4,B} {8,B} {15,S} -7 C u0 p0 c0 {5,B} {8,B} {16,S} -8 C u0 p0 c0 {6,B} {7,B} {17,S} -9 *2 C u0 p0 c0 {3,D} {18,S} {19,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} +C10H9 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *2 C u1 p0 c0 {1,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,D} {12,S} +4 C u0 p0 c0 {1,S} {8,D} {13,S} +5 C u0 p0 c0 {2,S} {9,D} {14,S} +6 C u0 p0 c0 {2,S} {10,D} {15,S} +7 C u0 p0 c0 {3,D} {8,S} {16,S} +8 C u0 p0 c0 {4,D} {7,S} {17,S} +9 C u0 p0 c0 {5,D} {10,S} {18,S} +10 C u0 p0 c0 {6,D} {9,S} {19,S} +11 *3 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} @@ -2989,456 +2550,698 @@ C9H10-4 16 H u0 p0 c0 {7,S} 17 H u0 p0 c0 {8,S} 18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} -C9H11-9 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {10,S} -2 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} -3 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -4 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} -5 C u0 p0 c0 {1,S} {4,S} {7,D} -6 *2 C u1 p0 c0 {1,S} {8,S} {17,S} -7 C u0 p0 c0 {5,D} {9,S} {20,S} -8 C u0 p0 c0 {6,S} {9,D} {18,S} -9 C u0 p0 c0 {7,S} {8,D} {19,S} -10 *3 H u0 p0 c0 {1,S} +C10H8 +1 *1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,D} {11,S} +4 C u0 p0 c0 {1,S} {8,D} {12,S} +5 C u0 p0 c0 {2,S} {9,D} {13,S} +6 C u0 p0 c0 {2,S} {10,D} {14,S} +7 C u0 p0 c0 {3,D} {8,S} {15,S} +8 C u0 p0 c0 {4,D} {7,S} {16,S} +9 C u0 p0 c0 {5,D} {10,S} {17,S} +10 C u0 p0 c0 {6,D} {9,S} {18,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} -C9H10-5 -1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -2 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} -3 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} -4 *1 C u0 p0 c0 {2,S} {5,B} {6,B} -5 C u0 p0 c0 {3,S} {4,B} {7,B} -6 *2 C u0 p0 c0 {4,B} {8,B} {16,S} -7 C u0 p0 c0 {5,B} {9,B} {19,S} -8 C u0 p0 c0 {6,B} {9,B} {17,S} -9 C u0 p0 c0 {7,B} {8,B} {18,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {7,S} +C5H5 +multiplicity 2 +1 *3 C u1 p0 c0 {2,S} {3,S} {6,S} +2 C u0 p0 c0 {1,S} {4,D} {7,S} +3 C u0 p0 c0 {1,S} {5,D} {8,S} +4 C u0 p0 c0 {2,D} {5,S} {9,S} +5 C u0 p0 c0 {3,D} {4,S} {10,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} -C9H11-10 +C5H6 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 *1 C u0 p0 c0 {2,D} {5,S} {10,S} +5 C u0 p0 c0 {3,D} {4,S} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +C5H7 multiplicity 2 -1 C u0 p0 c0 {3,S} {5,S} {10,S} {11,S} -2 *1 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} -3 C u0 p0 c0 {1,S} {2,S} {6,D} -4 *2 C u1 p0 c0 {2,S} {7,S} {15,S} -5 C u0 p0 c0 {1,S} {9,D} {14,S} -6 C u0 p0 c0 {3,D} {8,S} {16,S} -7 C u0 p0 c0 {4,S} {8,D} {18,S} -8 C u0 p0 c0 {6,S} {7,D} {17,S} -9 C u0 p0 c0 {5,D} {19,S} {20,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 *3 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {9,S} +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 *1 C u0 p0 c0 {1,S} {5,D} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 *2 C u1 p0 c0 {3,D} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} -C9H10-6 -1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -2 C u0 p0 c0 {1,S} {4,B} {5,B} -3 C u0 p0 c0 {1,S} {9,D} {12,S} -4 *1 C u0 p0 c0 {2,B} {6,B} {13,S} -5 C u0 p0 c0 {2,B} {7,B} {14,S} -6 *2 C u0 p0 c0 {4,B} {8,B} {15,S} -7 C u0 p0 c0 {5,B} {8,B} {16,S} -8 C u0 p0 c0 {6,B} {7,B} {17,S} -9 C u0 p0 c0 {3,D} {18,S} {19,S} +C9H8-14 +1 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 *1 C u0 p0 c0 {1,S} {9,T} +9 *2 C u0 p0 c0 {8,T} {17,S} 10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {9,S} -C9H11-11 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -2 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} -3 C u0 p0 c0 {4,S} {5,B} {6,B} -4 *2 C u1 p0 c0 {1,S} {3,S} {15,S} -5 C u0 p0 c0 {3,B} {7,B} {16,S} -6 C u0 p0 c0 {3,B} {9,B} {18,S} -7 C u0 p0 c0 {5,B} {8,B} {17,S} -8 C u0 p0 c0 {7,B} {9,B} {19,S} -9 C u0 p0 c0 {6,B} {8,B} {20,S} -10 H u0 p0 c0 {1,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} +C9H8-11 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {10,S} +3 C u0 p0 c0 {1,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {6,B} {12,S} +5 C u0 p0 c0 {3,B} {6,B} {13,S} +6 C u0 p0 c0 {4,B} {5,B} {14,S} +7 *2 C u0 p0 c0 {1,S} {9,D} {15,S} +8 C u0 p0 c0 {9,D} {16,S} {17,S} +9 *1 C u0 p0 c0 {7,D} {8,D} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} -C9H10-7 -1 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -2 C u0 p0 c0 {4,S} {5,B} {6,B} -3 *1 C u0 p0 c0 {1,S} {4,D} {13,S} -4 *2 C u0 p0 c0 {2,S} {3,D} {17,S} -5 C u0 p0 c0 {2,B} {7,B} {14,S} -6 C u0 p0 c0 {2,B} {9,B} {16,S} -7 C u0 p0 c0 {5,B} {8,B} {15,S} -8 C u0 p0 c0 {7,B} {9,B} {18,S} -9 C u0 p0 c0 {6,B} {8,B} {19,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} +C9H8-10 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {10,S} +3 C u0 p0 c0 {1,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {6,B} {12,S} +5 C u0 p0 c0 {3,B} {6,B} {13,S} +6 C u0 p0 c0 {4,B} {5,B} {14,S} +7 C u0 p0 c0 {1,S} {9,D} {15,S} +8 *1 C u0 p0 c0 {9,D} {16,S} {17,S} +9 *2 C u0 p0 c0 {7,D} {8,D} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} -C9H11-12 -multiplicity 2 -1 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {10,S} -2 C u0 p0 c0 {3,S} {5,S} {6,S} {11,S} -3 C u0 p0 c0 {1,S} {2,S} {12,S} {13,S} -4 *3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} -5 *2 C u1 p0 c0 {1,S} {2,S} {7,S} -6 C u0 p0 c0 {2,S} {8,D} {17,S} -7 C u0 p0 c0 {5,S} {9,D} {20,S} -8 C u0 p0 c0 {6,D} {9,S} {18,S} -9 C u0 p0 c0 {7,D} {8,S} {19,S} +C9H8-13 +1 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 *2 C u0 p0 c0 {1,S} {9,T} +9 *1 C u0 p0 c0 {8,T} {17,S} 10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {9,S} -C8H8-3 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} -2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} -3 *2 C u0 p0 c0 {1,S} {4,D} {6,S} -4 *1 C u0 p0 c0 {2,S} {3,D} {13,S} -5 C u0 p0 c0 {1,S} {7,D} {12,S} -6 C u0 p0 c0 {3,S} {8,D} {16,S} -7 C u0 p0 c0 {5,D} {8,S} {14,S} -8 C u0 p0 c0 {6,D} {7,S} {15,S} -9 H u0 p0 c0 {1,S} +C9H8-12 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {10,S} +3 C u0 p0 c0 {1,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {6,B} {12,S} +5 C u0 p0 c0 {3,B} {6,B} {13,S} +6 C u0 p0 c0 {4,B} {5,B} {14,S} +7 *1 C u0 p0 c0 {1,S} {9,D} {15,S} +8 C u0 p0 c0 {9,D} {16,S} {17,S} +9 *2 C u0 p0 c0 {7,D} {8,D} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} -C9H11-13 +CH2NH2 multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {5,S} {10,S} -2 *1 C u0 p0 c0 {3,S} {5,S} {6,S} {11,S} -3 C u0 p0 c0 {1,S} {2,S} {12,S} {13,S} -4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} -5 C u0 p0 c0 {1,S} {2,S} {7,D} -6 *2 C u1 p0 c0 {2,S} {8,S} {17,S} -7 C u0 p0 c0 {5,D} {9,S} {20,S} -8 C u0 p0 c0 {6,S} {9,D} {18,S} -9 C u0 p0 c0 {7,S} {8,D} {19,S} -10 H u0 p0 c0 {1,S} -11 *3 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {7,S} +1 *2 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 N u0 p1 c0 {1,S} {5,S} {6,S} +5 *3 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} -C9H10-8 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} -2 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} -3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} -4 C u0 p0 c0 {1,S} {5,B} {7,B} -5 *1 C u0 p0 c0 {2,S} {4,B} {6,B} -6 *2 C u0 p0 c0 {5,B} {8,B} {17,S} -7 C u0 p0 c0 {4,B} {9,B} {19,S} -8 C u0 p0 c0 {6,B} {9,B} {16,S} -9 C u0 p0 c0 {7,B} {8,B} {18,S} -10 H u0 p0 c0 {1,S} +C5H7-2 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {10,S} +4 C u0 p0 c0 {1,S} {5,D} {11,S} +5 C u0 p0 c0 {2,S} {4,D} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 *3 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} + +CH2NH +1 *2 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 N u0 p1 c0 {1,D} {5,S} +5 H u0 p0 c0 {4,S} + +C4H3-2 +multiplicity 2 +1 C u0 p0 c0 {3,T} {5,S} +2 *2 C u1 p0 c0 {4,D} {6,S} +3 C u0 p0 c0 {1,T} {4,S} +4 *1 C u0 p0 c0 {2,D} {3,S} {7,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *3 H u0 p0 c0 {4,S} + +C6H9-9 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 *1 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {3,S} {5,D} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 *3 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} + +C6H9-8 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {5,D} {12,S} +5 C u0 p0 c0 {3,S} {4,D} {13,S} +6 *2 C u1 p0 c0 {1,S} {14,S} {15,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +C6H9-3 +multiplicity 2 +1 *3 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {5,D} {12,S} +4 *1 C u0 p0 c0 {1,S} {6,D} {13,S} +5 C u0 p0 c0 {3,D} {14,S} {15,S} +6 *2 C u1 p0 c0 {2,S} {4,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +C6H9-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 *1 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {3,S} {6,D} +5 *2 C u1 p0 c0 {2,S} {3,S} {13,S} +6 C u0 p0 c0 {4,D} {14,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 *3 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +methylpentenyl +multiplicity 2 +1 C u0 p0 c0 {4,D} {7,S} {8,S} +2 *2 C u1 p0 c0 {6,S} {10,S} {11,S} +3 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,D} {5,S} {9,S} +5 *3 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} +6 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} -C9H11-14 +C6H9-7 multiplicity 2 -1 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {10,S} -2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} -3 C u0 p0 c0 {1,S} {2,S} {9,D} -4 C u0 p0 c0 {1,S} {6,D} {14,S} -5 *2 C u1 p0 c0 {1,S} {7,S} {15,S} -6 C u0 p0 c0 {4,D} {8,S} {16,S} -7 C u0 p0 c0 {5,S} {8,D} {17,S} -8 C u0 p0 c0 {6,S} {7,D} {18,S} -9 C u0 p0 c0 {3,D} {19,S} {20,S} -10 *3 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {4,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *2 C u1 p0 c0 {1,S} {4,S} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 C u0 p0 c0 {2,S} {6,D} {11,S} +5 C u0 p0 c0 {3,D} {12,S} {13,S} +6 C u0 p0 c0 {4,D} {14,S} {15,S} +7 H u0 p0 c0 {1,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +C6H9-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *2 C u1 p0 c0 {1,S} {4,S} {9,S} +3 *3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {2,S} {6,D} {11,S} +5 C u0 p0 c0 {3,D} {14,S} {15,S} +6 C u0 p0 c0 {4,D} {12,S} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {9,S} -C9H10-9 -1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -2 C u0 p0 c0 {1,S} {3,S} {9,D} -3 *1 C u0 p0 c0 {2,S} {4,B} {5,B} -4 C u0 p0 c0 {3,B} {6,B} {13,S} -5 *2 C u0 p0 c0 {3,B} {7,B} {14,S} -6 C u0 p0 c0 {4,B} {8,B} {15,S} -7 C u0 p0 c0 {5,B} {8,B} {16,S} -8 C u0 p0 c0 {6,B} {7,B} {17,S} -9 C u0 p0 c0 {2,D} {18,S} {19,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} +C6H9-5 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,D} {11,S} +4 C u0 p0 c0 {3,D} {12,S} {13,S} +5 C u0 p0 c0 {6,D} {14,S} {15,S} +6 *2 C u1 p0 c0 {2,S} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +C6H9-4 +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {5,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {3,S} {6,D} +5 *2 C u1 p0 c0 {1,S} {2,S} {14,S} +6 C u0 p0 c0 {2,S} {4,D} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 *3 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {9,S} -C4H6 -1 *2 C u0 p0 c0 {2,S} {3,D} {5,S} -2 C u0 p0 c0 {1,S} {4,D} {6,S} -3 *1 C u0 p0 c0 {1,D} {7,S} {8,S} -4 C u0 p0 c0 {2,D} {9,S} {10,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} +C6H6-4 +1 C u0 p0 c0 {2,S} {3,S} {6,D} +2 *1 C u0 p0 c0 {1,S} {4,D} {7,S} +3 C u0 p0 c0 {1,S} {5,D} {8,S} +4 *2 C u0 p0 c0 {2,D} {5,S} {9,S} +5 C u0 p0 c0 {3,D} {4,S} {10,S} +6 C u0 p0 c0 {1,D} {11,S} {12,S} +7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} + +C6H6-5 +1 C u0 p0 c0 {2,S} {3,S} {6,D} +2 *2 C u0 p0 c0 {1,S} {4,D} {7,S} +3 C u0 p0 c0 {1,S} {5,D} {8,S} +4 *1 C u0 p0 c0 {2,D} {5,S} {9,S} +5 C u0 p0 c0 {3,D} {4,S} {10,S} +6 C u0 p0 c0 {1,D} {11,S} {12,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} + +C6H6-2 +1 *1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {8,S} +3 *2 C u0 p0 c0 {1,B} {5,B} {9,S} +4 C u0 p0 c0 {2,B} {6,B} {10,S} +5 C u0 p0 c0 {3,B} {6,B} {11,S} +6 C u0 p0 c0 {4,B} {5,B} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} + +C6H6-3 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,D} +2 C u0 p0 c0 {1,S} {4,D} {7,S} +3 C u0 p0 c0 {1,S} {5,D} {8,S} +4 C u0 p0 c0 {2,D} {5,S} {9,S} +5 C u0 p0 c0 {3,D} {4,S} {10,S} +6 *2 C u0 p0 c0 {1,D} {11,S} {12,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} + +C4H9 +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 *3 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} + +H +multiplicity 2 +1 *3 H u1 p0 c0 + +C3H5O-6 +multiplicity 2 +1 *3 O u0 p2 c0 {4,S} {5,S} +2 *2 C u1 p0 c0 {3,D} {4,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 *1 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +C3H5O-7 +multiplicity 2 +1 *3 O u0 p2 c0 {4,S} {5,S} +2 *2 C u1 p0 c0 {4,S} {6,S} {7,S} +3 C u0 p0 c0 {4,D} {8,S} {9,S} +4 *1 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C3H5O-4 +multiplicity 2 +1 *3 O u0 p2 c0 {3,S} {5,S} +2 *2 C u1 p0 c0 {3,D} {4,S} +3 *1 C u0 p0 c0 {1,S} {2,D} {6,S} +4 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +C3H5O-5 +multiplicity 2 +1 *3 O u0 p2 c0 {3,S} {6,S} +2 *2 C u1 p0 c0 {3,D} {5,S} +3 *1 C u0 p0 c0 {1,S} {2,D} {4,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} -C6H9-6 +C3H5O-2 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 *2 C u1 p0 c0 {1,S} {4,S} {9,S} -3 *3 C u0 p0 c0 {1,S} {5,D} {10,S} -4 C u0 p0 c0 {2,S} {6,D} {11,S} -5 C u0 p0 c0 {3,D} {14,S} {15,S} -6 C u0 p0 c0 {4,D} {12,S} {13,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} +1 O u0 p2 c0 {2,D} +2 *2 C u1 p0 c0 {1,D} {4,S} +3 *3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} -C6H9-7 +C3H5O-3 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 *2 C u1 p0 c0 {1,S} {4,S} {10,S} -3 C u0 p0 c0 {1,S} {5,D} {9,S} -4 C u0 p0 c0 {2,S} {6,D} {11,S} -5 C u0 p0 c0 {3,D} {12,S} {13,S} -6 C u0 p0 c0 {4,D} {14,S} {15,S} -7 H u0 p0 c0 {1,S} -8 *3 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} - -C6H8-3 -1 *1 C u0 p0 c0 {2,D} {3,S} {8,S} -2 *2 C u0 p0 c0 {1,D} {4,S} {9,S} -3 C u0 p0 c0 {1,S} {5,D} {7,S} -4 C u0 p0 c0 {2,S} {6,D} {10,S} -5 C u0 p0 c0 {3,D} {11,S} {12,S} -6 C u0 p0 c0 {4,D} {13,S} {14,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} +1 O u0 p2 c0 {3,D} +2 *2 C u1 p0 c0 {3,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {4,S} +4 *3 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} -C6H9-8 +C6H11 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} -4 C u0 p0 c0 {2,S} {5,D} {12,S} -5 C u0 p0 c0 {3,S} {4,D} {13,S} -6 *2 C u1 p0 c0 {1,S} {14,S} {15,S} -7 *3 H u0 p0 c0 {1,S} +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 *1 C u0 p0 c0 {1,S} {6,D} {16,S} +6 *2 C u1 p0 c0 {5,D} {17,S} +7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} -C6H8-4 -1 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} -2 C u0 p0 c0 {3,S} {5,S} {9,S} {10,S} -3 *1 C u0 p0 c0 {1,S} {2,S} {6,D} -4 C u0 p0 c0 {1,S} {5,D} {11,S} -5 C u0 p0 c0 {2,S} {4,D} {12,S} -6 *2 C u0 p0 c0 {3,D} {13,S} {14,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} +C3H4 +1 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 *1 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +C3H3 +multiplicity 2 +1 *3 C u1 p0 c0 {2,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} + +C10H8-26 +1 C u0 p0 c0 {2,B} {3,S} {6,B} +2 C u0 p0 c0 {1,B} {5,S} {7,B} +3 C u0 p0 c0 {1,S} {4,S} {10,D} +4 *2 C u0 p0 c0 {3,S} {5,D} {11,S} +5 *1 C u0 p0 c0 {2,S} {4,D} {12,S} +6 C u0 p0 c0 {1,B} {8,B} {13,S} +7 C u0 p0 c0 {2,B} {9,B} {15,S} +8 C u0 p0 c0 {6,B} {9,B} {14,S} +9 C u0 p0 c0 {7,B} {8,B} {16,S} +10 C u0 p0 c0 {3,D} {17,S} {18,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {10,S} -C6H9-9 -multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} -2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} -3 *1 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} -4 *2 C u1 p0 c0 {1,S} {3,S} {13,S} -5 C u0 p0 c0 {2,S} {6,D} {14,S} -6 C u0 p0 c0 {3,S} {5,D} {15,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 *3 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} +C10H8-25 +1 *2 C u0 p0 c0 {2,S} {4,D} {6,S} +2 C u0 p0 c0 {1,S} {5,D} {7,S} +3 C u0 p0 c0 {4,S} {5,S} {10,D} +4 *1 C u0 p0 c0 {1,D} {3,S} {11,S} +5 C u0 p0 c0 {2,D} {3,S} {12,S} +6 C u0 p0 c0 {1,S} {8,D} {13,S} +7 C u0 p0 c0 {2,S} {9,D} {14,S} +8 C u0 p0 c0 {6,D} {9,S} {15,S} +9 C u0 p0 c0 {7,D} {8,S} {16,S} +10 C u0 p0 c0 {3,D} {17,S} {18,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {10,S} -C6H8-5 -1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -3 *2 C u0 p0 c0 {1,S} {5,D} {11,S} -4 C u0 p0 c0 {2,S} {6,D} {12,S} -5 *1 C u0 p0 c0 {3,D} {6,S} {13,S} -6 C u0 p0 c0 {4,D} {5,S} {14,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} +C10H8-24 +1 C u0 p0 c0 {2,S} {4,D} {6,S} +2 C u0 p0 c0 {1,S} {5,D} {7,S} +3 *2 C u0 p0 c0 {4,S} {5,S} {10,D} +4 C u0 p0 c0 {1,D} {3,S} {11,S} +5 C u0 p0 c0 {2,D} {3,S} {13,S} +6 C u0 p0 c0 {1,S} {8,D} {12,S} +7 C u0 p0 c0 {2,S} {9,D} {15,S} +8 C u0 p0 c0 {6,D} {9,S} {14,S} +9 C u0 p0 c0 {7,D} {8,S} {16,S} +10 *1 C u0 p0 c0 {3,D} {17,S} {18,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {10,S} -C6H9-10 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} -3 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} -4 *2 C u1 p0 c0 {1,S} {3,S} {13,S} -5 C u0 p0 c0 {2,S} {6,D} {14,S} -6 C u0 p0 c0 {3,S} {5,D} {15,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {1,S} -10 *3 H u0 p0 c0 {1,S} +C10H8-23 +1 C u0 p0 c0 {2,B} {3,B} {4,B} +2 C u0 p0 c0 {1,B} {5,B} {6,B} +3 *1 C u0 p0 c0 {1,B} {7,B} {11,S} +4 C u0 p0 c0 {1,B} {9,B} {14,S} +5 C u0 p0 c0 {2,B} {8,B} {15,S} +6 C u0 p0 c0 {2,B} {10,B} {16,S} +7 *2 C u0 p0 c0 {3,B} {8,B} {12,S} +8 C u0 p0 c0 {5,B} {7,B} {13,S} +9 C u0 p0 c0 {4,B} {10,B} {17,S} +10 C u0 p0 c0 {6,B} {9,B} {18,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} + +C10H8-22 +1 C u0 p0 c0 {2,S} {4,D} {6,S} +2 C u0 p0 c0 {1,S} {5,D} {7,S} +3 *1 C u0 p0 c0 {4,S} {5,S} {10,D} +4 C u0 p0 c0 {1,D} {3,S} {11,S} +5 C u0 p0 c0 {2,D} {3,S} {12,S} +6 C u0 p0 c0 {1,S} {8,D} {13,S} +7 C u0 p0 c0 {2,S} {9,D} {14,S} +8 C u0 p0 c0 {6,D} {9,S} {15,S} +9 C u0 p0 c0 {7,D} {8,S} {16,S} +10 *2 C u0 p0 c0 {3,D} {17,S} {18,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {10,S} -C6H8-6 -1 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} -2 C u0 p0 c0 {4,S} {6,S} {9,S} {10,S} -3 *1 C u0 p0 c0 {1,S} {4,D} {11,S} -4 *2 C u0 p0 c0 {2,S} {3,D} {12,S} -5 C u0 p0 c0 {1,S} {6,D} {13,S} -6 C u0 p0 c0 {2,S} {5,D} {14,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} +C10H8-21 +1 *2 C u0 p0 c0 {2,S} {3,S} {9,D} +2 C u0 p0 c0 {1,S} {4,S} {10,D} +3 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {2,S} {6,D} {12,S} +5 C u0 p0 c0 {3,D} {6,S} {13,S} +6 C u0 p0 c0 {4,D} {5,S} {14,S} +7 C u0 p0 c0 {9,D} {15,S} {16,S} +8 C u0 p0 c0 {10,D} {17,S} {18,S} +9 *1 C u0 p0 c0 {1,D} {7,D} +10 C u0 p0 c0 {2,D} {8,D} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} -C6H9-11 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} -2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} -3 *3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -4 *2 C u1 p0 c0 {1,S} {6,S} {14,S} -5 C u0 p0 c0 {2,S} {6,D} {13,S} -6 C u0 p0 c0 {4,S} {5,D} {15,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {6,S} +C10H8-20 +1 C u0 p0 c0 {2,B} {3,S} {6,B} +2 C u0 p0 c0 {1,B} {5,S} {7,B} +3 C u0 p0 c0 {1,S} {4,S} {10,D} +4 *1 C u0 p0 c0 {3,S} {5,D} {11,S} +5 *2 C u0 p0 c0 {2,S} {4,D} {12,S} +6 C u0 p0 c0 {1,B} {8,B} {13,S} +7 C u0 p0 c0 {2,B} {9,B} {15,S} +8 C u0 p0 c0 {6,B} {9,B} {14,S} +9 C u0 p0 c0 {7,B} {8,B} {16,S} +10 C u0 p0 c0 {3,D} {17,S} {18,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {10,S} -C4H4 -1 *2 C u0 p0 c0 {2,D} {3,S} {5,S} -2 *1 C u0 p0 c0 {1,D} {6,S} {7,S} +C4H4-4 +1 *1 C u0 p0 c0 {2,D} {3,S} {5,S} +2 *2 C u0 p0 c0 {1,D} {6,S} {7,S} 3 C u0 p0 c0 {1,S} {4,T} 4 C u0 p0 c0 {3,T} {8,S} 5 H u0 p0 c0 {1,S} @@ -3446,69 +3249,35 @@ C4H4 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {4,S} -C10H9-5 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {8,S} {11,S} {12,S} -2 *3 C u0 p0 c0 {1,S} {3,B} {4,B} -3 C u0 p0 c0 {2,B} {6,B} {17,S} -4 C u0 p0 c0 {2,B} {7,B} {18,S} -5 C u0 p0 c0 {6,B} {7,B} {16,S} -6 C u0 p0 c0 {3,B} {5,B} {14,S} -7 C u0 p0 c0 {4,B} {5,B} {15,S} -8 *2 C u1 p0 c0 {1,S} {9,S} {13,S} -9 C u0 p0 c0 {8,S} {10,T} -10 C u0 p0 c0 {9,T} {19,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {8,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {10,S} +C4H4-5 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,D} +2 C u0 p0 c0 {1,S} {3,D} {5,S} +3 C u0 p0 c0 {1,S} {2,D} {6,S} +4 *1 C u0 p0 c0 {1,D} {7,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} -C10H9-6 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {8,S} {11,S} {12,S} -2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 C u0 p0 c0 {2,B} {5,B} {13,S} -4 C u0 p0 c0 {2,B} {6,B} {14,S} -5 C u0 p0 c0 {3,B} {7,B} {15,S} -6 C u0 p0 c0 {4,B} {7,B} {16,S} -7 C u0 p0 c0 {5,B} {6,B} {17,S} -8 *2 C u1 p0 c0 {1,S} {9,S} {18,S} -9 C u0 p0 c0 {8,S} {10,T} -10 C u0 p0 c0 {9,T} {19,S} -11 H u0 p0 c0 {1,S} -12 *3 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {10,S} +C4H4-6 +1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 *1 C u0 p0 c0 {1,S} {3,D} {5,S} +3 *2 C u0 p0 c0 {1,S} {2,D} {6,S} +4 C u0 p0 c0 {1,D} {7,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} -C10H8-5 -1 C u0 p0 c0 {2,B} {3,B} {4,S} -2 C u0 p0 c0 {1,B} {5,B} {12,S} -3 C u0 p0 c0 {1,B} {6,B} {13,S} -4 *1 C u0 p0 c0 {1,S} {8,D} {11,S} -5 C u0 p0 c0 {2,B} {7,B} {14,S} -6 C u0 p0 c0 {3,B} {7,B} {15,S} -7 C u0 p0 c0 {5,B} {6,B} {16,S} -8 *2 C u0 p0 c0 {4,D} {9,S} {17,S} -9 C u0 p0 c0 {8,S} {10,T} -10 C u0 p0 c0 {9,T} {18,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {10,S} +C4H4-7 +1 C u0 p0 c0 {3,D} {5,S} {6,S} +2 C u0 p0 c0 {4,D} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,D} {4,D} +4 *2 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} C4H4-2 1 C u0 p0 c0 {2,D} {3,S} {5,S} @@ -3520,143 +3289,205 @@ C4H4-2 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {4,S} -C10H9-7 +C4H4-3 +1 C u0 p0 c0 {2,D} {3,S} {5,S} +2 C u0 p0 c0 {1,D} {6,S} {7,S} +3 *2 C u0 p0 c0 {1,S} {4,T} +4 *1 C u0 p0 c0 {3,T} {8,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} + +CH2O +1 *1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *2 O u0 p2 c0 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +C4H4-8 +1 *1 C u0 p0 c0 {3,D} {5,S} {6,S} +2 C u0 p0 c0 {4,D} {7,S} {8,S} +3 *2 C u0 p0 c0 {1,D} {4,D} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C10H9-24 multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {3,B} {4,B} -2 *1 C u0 p0 c0 {1,S} {8,S} {10,D} -3 C u0 p0 c0 {1,B} {6,B} {15,S} -4 C u0 p0 c0 {1,B} {7,B} {16,S} -5 C u0 p0 c0 {6,B} {7,B} {14,S} -6 C u0 p0 c0 {3,B} {5,B} {12,S} -7 C u0 p0 c0 {4,B} {5,B} {13,S} -8 C u0 p0 c0 {2,S} {9,D} {11,S} -9 C u0 p0 c0 {8,D} {17,S} {18,S} -10 *2 C u1 p0 c0 {2,D} {19,S} -11 H u0 p0 c0 {8,S} -12 H u0 p0 c0 {6,S} +1 *1 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +2 *2 C u1 p0 c0 {1,S} {3,S} {5,S} +3 C u0 p0 c0 {2,S} {4,B} {8,B} +4 C u0 p0 c0 {3,B} {6,B} {7,S} +5 C u0 p0 c0 {2,S} {7,D} {19,S} +6 C u0 p0 c0 {4,B} {9,B} {14,S} +7 C u0 p0 c0 {4,S} {5,D} {17,S} +8 C u0 p0 c0 {3,B} {10,B} {18,S} +9 C u0 p0 c0 {6,B} {10,B} {15,S} +10 C u0 p0 c0 {8,B} {9,B} {16,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 *3 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {5,S} + +C9H8-3 +1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 *2 C u0 p0 c0 {1,S} {3,B} {6,B} +3 C u0 p0 c0 {2,B} {5,S} {7,B} +4 C u0 p0 c0 {1,S} {5,D} {12,S} +5 C u0 p0 c0 {3,S} {4,D} {13,S} +6 *1 C u0 p0 c0 {2,B} {8,B} {14,S} +7 C u0 p0 c0 {3,B} {9,B} {15,S} +8 C u0 p0 c0 {6,B} {9,B} {17,S} +9 C u0 p0 c0 {7,B} {8,B} {16,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {8,S} + +C9H8-2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {6,D} +3 C u0 p0 c0 {1,S} {7,D} {11,S} +4 *1 C u0 p0 c0 {1,S} {8,D} {12,S} +5 C u0 p0 c0 {2,S} {9,D} {15,S} +6 C u0 p0 c0 {2,D} {8,S} {16,S} +7 C u0 p0 c0 {3,D} {9,S} {14,S} +8 *2 C u0 p0 c0 {4,D} {6,S} {17,S} +9 C u0 p0 c0 {5,D} {7,S} {13,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} + +C9H8-5 +1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {6,B} +3 C u0 p0 c0 {2,B} {5,S} {7,B} +4 *2 C u0 p0 c0 {1,S} {5,D} {12,S} +5 *1 C u0 p0 c0 {3,S} {4,D} {14,S} +6 C u0 p0 c0 {2,B} {9,B} {17,S} +7 C u0 p0 c0 {3,B} {8,B} {13,S} +8 C u0 p0 c0 {7,B} {9,B} {15,S} +9 C u0 p0 c0 {6,B} {8,B} {16,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {7,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {6,S} -C4H4-3 -1 C u0 p0 c0 {2,D} {3,S} {5,S} -2 C u0 p0 c0 {1,D} {6,S} {7,S} -3 *2 C u0 p0 c0 {1,S} {4,T} -4 *1 C u0 p0 c0 {3,T} {8,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {4,S} +C9H8-4 +1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {3,B} {6,B} +3 *2 C u0 p0 c0 {2,B} {5,S} {7,B} +4 C u0 p0 c0 {1,S} {5,D} {12,S} +5 C u0 p0 c0 {3,S} {4,D} {14,S} +6 C u0 p0 c0 {2,B} {9,B} {17,S} +7 C u0 p0 c0 {3,B} {8,B} {13,S} +8 C u0 p0 c0 {7,B} {9,B} {15,S} +9 C u0 p0 c0 {6,B} {8,B} {16,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {6,S} -C10H9-8 -multiplicity 2 -1 *3 C u0 p0 c0 {2,B} {3,B} {7,S} -2 C u0 p0 c0 {1,B} {5,B} {14,S} -3 C u0 p0 c0 {1,B} {6,B} {15,S} -4 C u0 p0 c0 {5,B} {6,B} {13,S} -5 C u0 p0 c0 {2,B} {4,B} {11,S} -6 C u0 p0 c0 {3,B} {4,B} {12,S} -7 *1 C u0 p0 c0 {1,S} {10,D} {17,S} -8 C u0 p0 c0 {9,D} {10,S} {16,S} -9 C u0 p0 c0 {8,D} {18,S} {19,S} -10 *2 C u1 p0 c0 {7,D} {8,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {9,S} +C9H8-7 +1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 *2 C u0 p0 c0 {1,S} {3,B} {6,B} +3 *1 C u0 p0 c0 {2,B} {5,S} {7,B} +4 C u0 p0 c0 {1,S} {5,D} {12,S} +5 C u0 p0 c0 {3,S} {4,D} {14,S} +6 C u0 p0 c0 {2,B} {9,B} {17,S} +7 C u0 p0 c0 {3,B} {8,B} {13,S} +8 C u0 p0 c0 {7,B} {9,B} {15,S} +9 C u0 p0 c0 {6,B} {8,B} {16,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {6,S} -C10H9-9 -multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {4,S} -2 C u0 p0 c0 {1,B} {5,B} {12,S} -3 C u0 p0 c0 {1,B} {6,B} {13,S} -4 C u0 p0 c0 {1,S} {8,D} {11,S} -5 C u0 p0 c0 {2,B} {7,B} {14,S} -6 C u0 p0 c0 {3,B} {7,B} {15,S} -7 C u0 p0 c0 {5,B} {6,B} {16,S} -8 C u0 p0 c0 {4,D} {9,S} {17,S} -9 *1 C u0 p0 c0 {8,S} {10,D} {18,S} -10 *2 C u1 p0 c0 {9,D} {19,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} +C9H8-6 +1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {6,B} +3 C u0 p0 c0 {2,B} {5,S} {7,B} +4 *1 C u0 p0 c0 {1,S} {5,D} {12,S} +5 *2 C u0 p0 c0 {3,S} {4,D} {14,S} +6 C u0 p0 c0 {2,B} {9,B} {17,S} +7 C u0 p0 c0 {3,B} {8,B} {13,S} +8 C u0 p0 c0 {7,B} {9,B} {15,S} +9 C u0 p0 c0 {6,B} {8,B} {16,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {7,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 *3 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {6,S} -C10H8-6 -1 C u0 p0 c0 {2,B} {3,B} {4,S} -2 C u0 p0 c0 {1,B} {5,B} {12,S} -3 C u0 p0 c0 {1,B} {6,B} {13,S} -4 C u0 p0 c0 {1,S} {8,D} {11,S} -5 C u0 p0 c0 {2,B} {7,B} {14,S} -6 C u0 p0 c0 {3,B} {7,B} {15,S} -7 C u0 p0 c0 {5,B} {6,B} {16,S} -8 C u0 p0 c0 {4,D} {9,S} {17,S} -9 *1 C u0 p0 c0 {8,S} {10,T} -10 *2 C u0 p0 c0 {9,T} {18,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {2,S} +C9H8-9 +1 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {3,B} {4,B} {9,S} +3 C u0 p0 c0 {2,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {17,S} +7 C u0 p0 c0 {4,B} {6,B} {16,S} +8 *1 C u0 p0 c0 {1,S} {9,T} +9 *2 C u0 p0 c0 {2,S} {8,T} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} 13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {6,S} -C10H9-10 -multiplicity 2 -1 *1 C u0 p0 c0 {3,S} {9,S} {11,S} {12,S} -2 C u0 p0 c0 {3,S} {4,B} {5,B} -3 *2 C u1 p0 c0 {1,S} {2,S} {13,S} -4 C u0 p0 c0 {2,B} {6,B} {14,S} -5 C u0 p0 c0 {2,B} {7,B} {15,S} -6 C u0 p0 c0 {4,B} {8,B} {16,S} -7 C u0 p0 c0 {5,B} {8,B} {17,S} -8 C u0 p0 c0 {6,B} {7,B} {18,S} -9 C u0 p0 c0 {1,S} {10,T} -10 C u0 p0 c0 {9,T} {19,S} +C9H8-8 +1 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {3,B} {4,B} {9,S} +3 C u0 p0 c0 {2,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {17,S} +7 C u0 p0 c0 {4,B} {6,B} {16,S} +8 *2 C u0 p0 c0 {1,S} {9,T} +9 *1 C u0 p0 c0 {2,S} {8,T} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {1,S} -12 *3 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {10,S} - -C10H8-7 -1 C u0 p0 c0 {2,B} {3,B} {4,S} -2 C u0 p0 c0 {1,B} {5,B} {12,S} -3 C u0 p0 c0 {1,B} {6,B} {13,S} -4 *2 C u0 p0 c0 {1,S} {8,D} {11,S} -5 C u0 p0 c0 {2,B} {7,B} {14,S} -6 C u0 p0 c0 {3,B} {7,B} {15,S} -7 C u0 p0 c0 {5,B} {6,B} {16,S} -8 *1 C u0 p0 c0 {4,D} {9,S} {17,S} -9 C u0 p0 c0 {8,S} {10,T} -10 C u0 p0 c0 {9,T} {18,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} 13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {6,S} C10H9-11 multiplicity 2 @@ -3680,78 +3511,28 @@ multiplicity 2 18 H u0 p0 c0 {9,S} 19 *3 H u0 p0 c0 {9,S} -C10H8-8 -1 C u0 p0 c0 {2,B} {3,B} {4,S} -2 C u0 p0 c0 {1,B} {5,B} {12,S} -3 C u0 p0 c0 {1,B} {6,B} {13,S} -4 C u0 p0 c0 {1,S} {8,D} {11,S} -5 C u0 p0 c0 {2,B} {7,B} {14,S} -6 C u0 p0 c0 {3,B} {7,B} {15,S} -7 C u0 p0 c0 {5,B} {6,B} {16,S} -8 C u0 p0 c0 {4,D} {9,S} {17,S} -9 *2 C u0 p0 c0 {8,S} {10,T} -10 *1 C u0 p0 c0 {9,T} {18,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {10,S} - -C4H4-4 -1 *1 C u0 p0 c0 {2,D} {3,S} {5,S} -2 *2 C u0 p0 c0 {1,D} {6,S} {7,S} -3 C u0 p0 c0 {1,S} {4,T} -4 C u0 p0 c0 {3,T} {8,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {4,S} - -C10H9-12 +C10H9-10 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {8,S} {9,S} {11,S} -2 *3 C u0 p0 c0 {1,S} {3,B} {4,B} -3 C u0 p0 c0 {2,B} {6,B} {15,S} -4 C u0 p0 c0 {2,B} {7,B} {16,S} -5 C u0 p0 c0 {6,B} {7,B} {14,S} -6 C u0 p0 c0 {3,B} {5,B} {12,S} -7 C u0 p0 c0 {4,B} {5,B} {13,S} -8 *2 C u1 p0 c0 {1,S} {17,S} {18,S} +1 *1 C u0 p0 c0 {3,S} {9,S} {11,S} {12,S} +2 C u0 p0 c0 {3,S} {4,B} {5,B} +3 *2 C u1 p0 c0 {1,S} {2,S} {13,S} +4 C u0 p0 c0 {2,B} {6,B} {14,S} +5 C u0 p0 c0 {2,B} {7,B} {15,S} +6 C u0 p0 c0 {4,B} {8,B} {16,S} +7 C u0 p0 c0 {5,B} {8,B} {17,S} +8 C u0 p0 c0 {6,B} {7,B} {18,S} 9 C u0 p0 c0 {1,S} {10,T} 10 C u0 p0 c0 {9,T} {19,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {8,S} +12 *3 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} 18 H u0 p0 c0 {8,S} 19 H u0 p0 c0 {10,S} -C10H8-9 -1 *2 C u0 p0 c0 {2,B} {3,B} {4,B} -2 C u0 p0 c0 {1,B} {5,B} {6,B} -3 *1 C u0 p0 c0 {1,B} {7,B} {11,S} -4 C u0 p0 c0 {1,B} {8,B} {12,S} -5 C u0 p0 c0 {2,B} {9,B} {13,S} -6 C u0 p0 c0 {2,B} {10,B} {14,S} -7 C u0 p0 c0 {3,B} {9,B} {15,S} -8 C u0 p0 c0 {4,B} {10,B} {16,S} -9 C u0 p0 c0 {5,B} {7,B} {17,S} -10 C u0 p0 c0 {6,B} {8,B} {18,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {10,S} - C10H9-13 multiplicity 2 1 *1 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} @@ -3774,25 +3555,49 @@ multiplicity 2 18 H u0 p0 c0 {8,S} 19 H u0 p0 c0 {10,S} -C10H8-10 -1 *1 C u0 p0 c0 {2,B} {3,B} {4,B} -2 *2 C u0 p0 c0 {1,B} {5,B} {6,B} -3 C u0 p0 c0 {1,B} {7,B} {11,S} -4 C u0 p0 c0 {1,B} {8,B} {12,S} -5 C u0 p0 c0 {2,B} {9,B} {13,S} -6 C u0 p0 c0 {2,B} {10,B} {14,S} -7 C u0 p0 c0 {3,B} {9,B} {15,S} -8 C u0 p0 c0 {4,B} {10,B} {16,S} -9 C u0 p0 c0 {5,B} {7,B} {17,S} -10 C u0 p0 c0 {6,B} {8,B} {18,S} -11 H u0 p0 c0 {3,S} +C10H9-12 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {8,S} {9,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {6,B} {15,S} +4 C u0 p0 c0 {2,B} {7,B} {16,S} +5 C u0 p0 c0 {6,B} {7,B} {14,S} +6 C u0 p0 c0 {3,B} {5,B} {12,S} +7 C u0 p0 c0 {4,B} {5,B} {13,S} +8 *2 C u1 p0 c0 {1,S} {17,S} {18,S} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {9,T} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {10,S} + +C10H9-15 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {11,S} +3 C u0 p0 c0 {1,B} {6,B} {15,S} +4 C u0 p0 c0 {2,B} {5,B} {12,S} +5 C u0 p0 c0 {4,B} {6,B} {13,S} +6 C u0 p0 c0 {3,B} {5,B} {14,S} +7 *1 C u0 p0 c0 {1,S} {10,D} {17,S} +8 C u0 p0 c0 {9,D} {10,S} {16,S} +9 C u0 p0 c0 {8,D} {18,S} {19,S} +10 *2 C u1 p0 c0 {7,D} {8,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {3,S} 16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {10,S} +17 *3 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} C10H9-14 multiplicity 2 @@ -3816,215 +3621,412 @@ multiplicity 2 18 H u0 p0 c0 {9,S} 19 H u0 p0 c0 {10,S} -C10H8-11 -1 C u0 p0 c0 {2,B} {3,B} {9,S} +C10H9-17 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {7,S} 2 C u0 p0 c0 {1,B} {4,B} {11,S} 3 C u0 p0 c0 {1,B} {6,B} {15,S} 4 C u0 p0 c0 {2,B} {5,B} {12,S} 5 C u0 p0 c0 {4,B} {6,B} {13,S} 6 C u0 p0 c0 {3,B} {5,B} {14,S} -7 C u0 p0 c0 {8,D} {10,S} {16,S} -8 C u0 p0 c0 {7,D} {17,S} {18,S} -9 *1 C u0 p0 c0 {1,S} {10,T} -10 *2 C u0 p0 c0 {7,S} {9,T} +7 C u0 p0 c0 {1,S} {10,D} {16,S} +8 *1 C u0 p0 c0 {9,S} {10,D} {17,S} +9 *2 C u1 p0 c0 {8,S} {18,S} {19,S} +10 C u0 p0 c0 {7,D} {8,D} 11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {3,S} 16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} +17 *3 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} -C10H9-15 +C10H9-16 multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {7,S} +1 C u0 p0 c0 {2,B} {3,B} {10,S} 2 C u0 p0 c0 {1,B} {4,B} {11,S} 3 C u0 p0 c0 {1,B} {6,B} {15,S} 4 C u0 p0 c0 {2,B} {5,B} {12,S} 5 C u0 p0 c0 {4,B} {6,B} {13,S} 6 C u0 p0 c0 {3,B} {5,B} {14,S} -7 *1 C u0 p0 c0 {1,S} {10,D} {17,S} -8 C u0 p0 c0 {9,D} {10,S} {16,S} -9 C u0 p0 c0 {8,D} {18,S} {19,S} -10 *2 C u1 p0 c0 {7,D} {8,S} +7 C u0 p0 c0 {8,S} {9,D} {16,S} +8 *1 C u0 p0 c0 {7,S} {10,D} {17,S} +9 C u0 p0 c0 {7,D} {18,S} {19,S} +10 *2 C u1 p0 c0 {1,S} {8,D} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 *3 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} + +C10H9-19 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {8,S} {9,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 *2 C u1 p0 c0 {1,S} {17,S} {18,S} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {9,T} {19,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {10,S} + +C10H9-18 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {5,B} {11,S} +3 C u0 p0 c0 {1,B} {7,B} {15,S} +4 *2 C u1 p0 c0 {1,S} {8,S} {16,S} +5 C u0 p0 c0 {2,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {3,B} {6,B} {14,S} +8 *1 C u0 p0 c0 {4,S} {10,D} {17,S} +9 C u0 p0 c0 {10,D} {18,S} {19,S} +10 C u0 p0 c0 {8,D} {9,D} 11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 *3 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} + +C2H4 +1 *1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +C2H3 +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *3 C u1 p0 c0 {1,D} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +C2H2 +1 *1 C u0 p0 c0 {2,T} {3,S} +2 *2 C u0 p0 c0 {1,T} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +C3H5O +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,D} +3 *3 C u1 p0 c0 {2,S} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 O u0 p2 c0 {2,D} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C9H10 +1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {4,B} {5,B} +3 *2 C u0 p0 c0 {1,S} {9,D} {12,S} +4 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {2,B} {8,B} {16,S} +6 C u0 p0 c0 {4,B} {7,B} {14,S} +7 C u0 p0 c0 {6,B} {8,B} {15,S} +8 C u0 p0 c0 {5,B} {7,B} {17,S} +9 *1 C u0 p0 c0 {3,D} {18,S} {19,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} + +C9H11 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +3 *3 C u0 p0 c0 {1,S} {5,B} {6,B} +4 *2 C u1 p0 c0 {1,S} {2,S} {15,S} +5 C u0 p0 c0 {3,B} {8,B} {19,S} +6 C u0 p0 c0 {3,B} {9,B} {20,S} +7 C u0 p0 c0 {8,B} {9,B} {17,S} +8 C u0 p0 c0 {5,B} {7,B} {16,S} +9 C u0 p0 c0 {6,B} {7,B} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} + +C7H9-14 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {3,D} {6,S} {13,S} +6 C u0 p0 c0 {4,D} {5,S} {14,S} +7 *2 C u1 p0 c0 {1,S} {15,S} {16,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {8,S} -17 *3 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} -C10H8-12 -1 C u0 p0 c0 {2,B} {3,B} {9,S} -2 C u0 p0 c0 {1,B} {4,B} {11,S} -3 C u0 p0 c0 {1,B} {6,B} {15,S} -4 C u0 p0 c0 {2,B} {5,B} {12,S} -5 C u0 p0 c0 {4,B} {6,B} {13,S} -6 C u0 p0 c0 {3,B} {5,B} {14,S} -7 C u0 p0 c0 {8,D} {10,S} {16,S} -8 C u0 p0 c0 {7,D} {17,S} {18,S} -9 *2 C u0 p0 c0 {1,S} {10,T} -10 *1 C u0 p0 c0 {7,S} {9,T} -11 H u0 p0 c0 {2,S} +C7H9-15 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {5,S} {7,D} +4 *2 C u1 p0 c0 {2,S} {6,S} {12,S} +5 C u0 p0 c0 {3,S} {6,D} {13,S} +6 C u0 p0 c0 {4,S} {5,D} {14,S} +7 C u0 p0 c0 {3,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 *3 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} -C10H9-16 +C7H9-16 multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {10,S} -2 C u0 p0 c0 {1,B} {4,B} {11,S} -3 C u0 p0 c0 {1,B} {6,B} {15,S} -4 C u0 p0 c0 {2,B} {5,B} {12,S} -5 C u0 p0 c0 {4,B} {6,B} {13,S} -6 C u0 p0 c0 {3,B} {5,B} {14,S} -7 C u0 p0 c0 {8,S} {9,D} {16,S} -8 *1 C u0 p0 c0 {7,S} {10,D} {17,S} -9 C u0 p0 c0 {7,D} {18,S} {19,S} -10 *2 C u1 p0 c0 {1,S} {8,D} +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {5,S} {7,D} +4 *2 C u1 p0 c0 {1,S} {6,S} {12,S} +5 C u0 p0 c0 {3,S} {6,D} {13,S} +6 C u0 p0 c0 {4,S} {5,D} {14,S} +7 C u0 p0 c0 {3,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {7,S} -17 *3 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {9,S} -C10H8-13 -1 C u0 p0 c0 {2,B} {3,B} {7,S} -2 C u0 p0 c0 {1,B} {4,B} {11,S} -3 C u0 p0 c0 {1,B} {6,B} {15,S} -4 C u0 p0 c0 {2,B} {5,B} {12,S} -5 C u0 p0 c0 {4,B} {6,B} {13,S} -6 C u0 p0 c0 {3,B} {5,B} {14,S} -7 C u0 p0 c0 {1,S} {9,D} {16,S} -8 *2 C u0 p0 c0 {10,D} {17,S} {18,S} -9 C u0 p0 c0 {7,D} {10,D} -10 *1 C u0 p0 c0 {8,D} {9,D} +C7H9-17 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {6,S} {7,D} +4 *2 C u1 p0 c0 {1,S} {3,S} {12,S} +5 C u0 p0 c0 {1,S} {6,D} {13,S} +6 C u0 p0 c0 {3,S} {5,D} {14,S} +7 C u0 p0 c0 {3,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} -C10H9-17 +C7H9-10 multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {7,S} -2 C u0 p0 c0 {1,B} {4,B} {11,S} -3 C u0 p0 c0 {1,B} {6,B} {15,S} -4 C u0 p0 c0 {2,B} {5,B} {12,S} -5 C u0 p0 c0 {4,B} {6,B} {13,S} -6 C u0 p0 c0 {3,B} {5,B} {14,S} -7 C u0 p0 c0 {1,S} {10,D} {16,S} -8 *1 C u0 p0 c0 {9,S} {10,D} {17,S} -9 *2 C u1 p0 c0 {8,S} {18,S} {19,S} -10 C u0 p0 c0 {7,D} {8,D} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {6,D} {12,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {6,S} {14,S} +6 C u0 p0 c0 {3,D} {5,S} {13,S} +7 *2 C u1 p0 c0 {1,S} {15,S} {16,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C7H9-11 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {6,S} {7,D} +4 *2 C u1 p0 c0 {2,S} {3,S} {13,S} +5 C u0 p0 c0 {1,S} {6,D} {12,S} +6 C u0 p0 c0 {3,S} {5,D} {14,S} +7 C u0 p0 c0 {3,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 *3 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {7,S} -17 *3 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {9,S} -C10H8-14 -1 C u0 p0 c0 {2,B} {3,B} {7,S} -2 C u0 p0 c0 {1,B} {4,B} {11,S} -3 C u0 p0 c0 {1,B} {6,B} {15,S} -4 C u0 p0 c0 {2,B} {5,B} {12,S} -5 C u0 p0 c0 {4,B} {6,B} {13,S} -6 C u0 p0 c0 {3,B} {5,B} {14,S} -7 *2 C u0 p0 c0 {1,S} {9,D} {16,S} -8 C u0 p0 c0 {10,D} {17,S} {18,S} -9 *1 C u0 p0 c0 {7,D} {10,D} -10 C u0 p0 c0 {8,D} {9,D} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} +C7H9-12 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {5,D} {12,S} +4 *2 C u1 p0 c0 {2,S} {6,S} {13,S} +5 C u0 p0 c0 {3,D} {7,S} {16,S} +6 C u0 p0 c0 {4,S} {7,D} {14,S} +7 C u0 p0 c0 {5,S} {6,D} {15,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 *3 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} + +C7H9-13 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *2 C u1 p0 c0 {1,S} {6,S} {12,S} +4 C u0 p0 c0 {2,S} {6,D} {11,S} +5 *3 C u0 p0 c0 {1,S} {7,D} {13,S} +6 C u0 p0 c0 {3,S} {4,D} {14,S} +7 C u0 p0 c0 {5,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} -C10H9-18 -multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {4,S} -2 C u0 p0 c0 {1,B} {5,B} {11,S} -3 C u0 p0 c0 {1,B} {7,B} {15,S} -4 *2 C u1 p0 c0 {1,S} {8,S} {16,S} -5 C u0 p0 c0 {2,B} {6,B} {12,S} -6 C u0 p0 c0 {5,B} {7,B} {13,S} -7 C u0 p0 c0 {3,B} {6,B} {14,S} -8 *1 C u0 p0 c0 {4,S} {10,D} {17,S} -9 C u0 p0 c0 {10,D} {18,S} {19,S} -10 C u0 p0 c0 {8,D} {9,D} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} -17 *3 H u0 p0 c0 {8,S} +C10H10-16 +multiplicity 3 +1 *1 C u0 p0 c0 {3,S} {4,S} {6,S} {11,S} +2 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {7,S} +4 C u0 p0 c0 {1,S} {5,S} {10,D} +5 C u1 p0 c0 {2,S} {4,S} {14,S} +6 C u0 p0 c0 {1,S} {8,D} {15,S} +7 C u0 p0 c0 {3,S} {9,D} {17,S} +8 C u0 p0 c0 {6,D} {9,S} {16,S} +9 C u0 p0 c0 {7,D} {8,S} {18,S} +10 C u0 p0 c0 {4,D} {19,S} {20,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {7,S} 18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {10,S} -C10H8-15 +C10H10-14 1 C u0 p0 c0 {2,S} {3,B} {4,B} -2 *1 C u0 p0 c0 {1,S} {8,D} {9,S} -3 C u0 p0 c0 {1,B} {5,B} {11,S} +2 *1 C u0 p0 c0 {1,S} {5,D} {13,S} +3 C u0 p0 c0 {1,B} {6,B} {14,S} 4 C u0 p0 c0 {1,B} {7,B} {15,S} -5 C u0 p0 c0 {3,B} {6,B} {12,S} -6 C u0 p0 c0 {5,B} {7,B} {13,S} -7 C u0 p0 c0 {4,B} {6,B} {14,S} -8 *2 C u0 p0 c0 {2,D} {16,S} {17,S} -9 C u0 p0 c0 {2,S} {10,T} -10 C u0 p0 c0 {9,T} {18,S} -11 H u0 p0 c0 {3,S} +5 *2 C u0 p0 c0 {2,D} {9,S} {12,S} +6 C u0 p0 c0 {3,B} {8,B} {16,S} +7 C u0 p0 c0 {4,B} {8,B} {17,S} +8 C u0 p0 c0 {6,B} {7,B} {18,S} +9 C u0 p0 c0 {5,S} {10,D} {11,S} +10 C u0 p0 c0 {9,D} {19,S} {20,S} +11 H u0 p0 c0 {9,S} 12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {10,S} + +C10H10-12 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {4,B} {6,B} +4 C u0 p0 c0 {3,B} {7,S} {8,B} +5 *2 C u0 p0 c0 {1,S} {7,D} {15,S} +6 C u0 p0 c0 {3,B} {10,B} {17,S} +7 *1 C u0 p0 c0 {4,S} {5,D} {20,S} +8 C u0 p0 c0 {4,B} {9,B} {16,S} +9 C u0 p0 c0 {8,B} {10,B} {18,S} +10 C u0 p0 c0 {6,B} {9,B} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {7,S} -C10H9-19 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {8,S} {9,S} {11,S} -2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 C u0 p0 c0 {2,B} {5,B} {12,S} -4 C u0 p0 c0 {2,B} {7,B} {16,S} -5 C u0 p0 c0 {3,B} {6,B} {13,S} -6 C u0 p0 c0 {5,B} {7,B} {14,S} -7 C u0 p0 c0 {4,B} {6,B} {15,S} -8 *2 C u1 p0 c0 {1,S} {17,S} {18,S} -9 C u0 p0 c0 {1,S} {10,T} -10 C u0 p0 c0 {9,T} {19,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {4,S} +C10H10-13 +1 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +2 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {6,D} +4 C u0 p0 c0 {1,S} {5,B} {7,B} +5 C u0 p0 c0 {4,B} {6,S} {8,B} +6 *2 C u0 p0 c0 {3,D} {5,S} {20,S} +7 C u0 p0 c0 {4,B} {9,B} {16,S} +8 C u0 p0 c0 {5,B} {10,B} {17,S} +9 C u0 p0 c0 {7,B} {10,B} {18,S} +10 C u0 p0 c0 {8,B} {9,B} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {7,S} 17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} 19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {6,S} C10H10-10 1 C u0 p0 c0 {2,B} {3,B} {4,S} @@ -4048,171 +4050,235 @@ C10H10-10 19 H u0 p0 c0 {10,S} 20 H u0 p0 c0 {10,S} -C10H11-15 -multiplicity 2 -1 *1 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} -2 C u0 p0 c0 {4,B} {5,B} {6,S} -3 *2 C u1 p0 c0 {1,S} {7,S} {14,S} -4 C u0 p0 c0 {2,B} {8,B} {15,S} -5 C u0 p0 c0 {2,B} {10,B} {16,S} -6 C u0 p0 c0 {2,S} {7,D} {17,S} -7 C u0 p0 c0 {3,S} {6,D} {21,S} -8 C u0 p0 c0 {4,B} {9,B} {18,S} -9 C u0 p0 c0 {8,B} {10,B} {20,S} -10 C u0 p0 c0 {5,B} {9,B} {19,S} +C10H10-11 +1 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {5,B} {7,B} +4 *1 C u0 p0 c0 {2,S} {5,S} {6,D} +5 C u0 p0 c0 {3,B} {4,S} {8,B} +6 *2 C u0 p0 c0 {1,S} {4,D} {16,S} +7 C u0 p0 c0 {3,B} {9,B} {17,S} +8 C u0 p0 c0 {5,B} {10,B} {18,S} +9 C u0 p0 c0 {7,B} {10,B} {19,S} +10 C u0 p0 c0 {8,B} {9,B} {20,S} 11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {1,S} -13 *3 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} 18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {10,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} -C9H8-3 -1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -2 *2 C u0 p0 c0 {1,S} {3,B} {6,B} -3 C u0 p0 c0 {2,B} {5,S} {7,B} -4 C u0 p0 c0 {1,S} {5,D} {12,S} -5 C u0 p0 c0 {3,S} {4,D} {13,S} -6 *1 C u0 p0 c0 {2,B} {8,B} {14,S} -7 C u0 p0 c0 {3,B} {9,B} {15,S} -8 C u0 p0 c0 {6,B} {9,B} {17,S} -9 C u0 p0 c0 {7,B} {8,B} {16,S} +C8H7-4 +multiplicity 2 +1 *3 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {5,B} {12,S} +3 C u0 p0 c0 {1,B} {6,B} {13,S} +4 C u0 p0 c0 {5,B} {6,B} {11,S} +5 C u0 p0 c0 {2,B} {4,B} {9,S} +6 C u0 p0 c0 {3,B} {4,B} {10,S} +7 *1 C u0 p0 c0 {1,S} {8,D} {14,S} +8 *2 C u1 p0 c0 {7,D} {15,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} + +C8H5 +multiplicity 2 +1 C u0 p0 c0 {3,B} {6,B} {7,S} +2 C u0 p0 c0 {3,B} {4,B} {10,S} +3 C u0 p0 c0 {1,B} {2,B} {11,S} +4 C u0 p0 c0 {2,B} {5,B} {9,S} +5 C u0 p0 c0 {4,B} {6,B} {12,S} +6 *3 C u1 p0 c0 {1,B} {5,B} +7 C u0 p0 c0 {1,S} {8,T} +8 C u0 p0 c0 {7,T} {13,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {8,S} + +butene2 +1 *1 C u0 p0 c0 {2,D} {3,S} {11,S} +2 *2 C u0 p0 c0 {1,D} {4,S} {12,S} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} + +C8H6 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {9,S} +3 C u0 p0 c0 {1,B} {6,B} {13,S} +4 C u0 p0 c0 {2,B} {5,B} {10,S} +5 C u0 p0 c0 {4,B} {6,B} {11,S} +6 C u0 p0 c0 {3,B} {5,B} {12,S} +7 *1 C u0 p0 c0 {1,S} {8,T} +8 *2 C u0 p0 c0 {7,T} {14,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {8,S} + +C8H8 +1 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {5,B} {10,S} +3 C u0 p0 c0 {1,B} {7,B} {14,S} +4 *2 C u0 p0 c0 {1,S} {8,D} {9,S} +5 C u0 p0 c0 {2,B} {6,B} {11,S} +6 C u0 p0 c0 {5,B} {7,B} {12,S} +7 C u0 p0 c0 {3,B} {6,B} {13,S} +8 *1 C u0 p0 c0 {4,D} {15,S} {16,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} + +C9H10-3 +1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {9,D} +3 C u0 p0 c0 {2,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {13,S} +5 C u0 p0 c0 {3,B} {7,B} {14,S} +6 C u0 p0 c0 {4,B} {8,B} {15,S} +7 C u0 p0 c0 {5,B} {8,B} {16,S} +8 C u0 p0 c0 {6,B} {7,B} {17,S} +9 *2 C u0 p0 c0 {2,D} {18,S} {19,S} 10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} 17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} -C10H11-16 -multiplicity 2 -1 *1 C u0 p0 c0 {3,S} {4,S} {6,S} {11,S} -2 C u0 p0 c0 {4,S} {7,S} {12,S} {13,S} -3 *3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} -4 *2 C u1 p0 c0 {1,S} {2,S} {5,S} -5 C u0 p0 c0 {4,S} {8,S} {9,D} -6 C u0 p0 c0 {1,S} {10,D} {18,S} -7 C u0 p0 c0 {2,S} {8,D} {17,S} -8 C u0 p0 c0 {5,S} {7,D} {19,S} -9 C u0 p0 c0 {5,D} {10,S} {20,S} -10 C u0 p0 c0 {6,D} {9,S} {21,S} +C9H10-2 +1 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {5,B} {6,B} +3 *2 C u0 p0 c0 {1,S} {4,D} {13,S} +4 *1 C u0 p0 c0 {2,S} {3,D} {18,S} +5 C u0 p0 c0 {2,B} {7,B} {14,S} +6 C u0 p0 c0 {2,B} {9,B} {17,S} +7 C u0 p0 c0 {5,B} {8,B} {15,S} +8 C u0 p0 c0 {7,B} {9,B} {16,S} +9 C u0 p0 c0 {6,B} {8,B} {19,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {9,S} + +C9H9-8 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {4,B} {6,B} +4 C u0 p0 c0 {3,B} {5,S} {7,B} +5 *2 C u1 p0 c0 {2,S} {4,S} {14,S} +6 C u0 p0 c0 {3,B} {9,B} {18,S} +7 C u0 p0 c0 {4,B} {8,B} {15,S} +8 C u0 p0 c0 {7,B} {9,B} {16,S} +9 C u0 p0 c0 {6,B} {8,B} {17,S} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {7,S} +13 *3 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} 18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} -C7H9-27 +C9H9-9 multiplicity 2 -1 *1 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} -2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -3 *2 C u1 p0 c0 {1,S} {2,S} {5,S} -4 C u0 p0 c0 {1,S} {6,D} {13,S} -5 C u0 p0 c0 {3,S} {7,D} {16,S} -6 C u0 p0 c0 {4,D} {7,S} {14,S} -7 C u0 p0 c0 {5,D} {6,S} {15,S} -8 H u0 p0 c0 {1,S} -9 *3 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} +1 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {10,S} +2 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {7,S} +4 C u0 p0 c0 {1,S} {6,D} {15,S} +5 C u0 p0 c0 {1,S} {8,D} {14,S} +6 C u0 p0 c0 {2,S} {4,D} {13,S} +7 C u0 p0 c0 {3,S} {9,D} {18,S} +8 C u0 p0 c0 {5,D} {9,S} {16,S} +9 C u0 p0 c0 {7,D} {8,S} {17,S} +10 *3 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {5,S} - -C7H8-13 -1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 *2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 *1 C u0 p0 c0 {2,B} {5,B} {12,S} -4 C u0 p0 c0 {2,B} {7,B} {15,S} -5 C u0 p0 c0 {3,B} {6,B} {11,S} -6 C u0 p0 c0 {5,B} {7,B} {13,S} -7 C u0 p0 c0 {4,B} {6,B} {14,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {7,S} -C9H9 -multiplicity 2 -1 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} -2 *3 C u0 p0 c0 {3,B} {4,B} {8,S} -3 C u0 p0 c0 {2,B} {6,B} {16,S} -4 C u0 p0 c0 {2,B} {7,B} {17,S} -5 C u0 p0 c0 {6,B} {7,B} {13,S} -6 C u0 p0 c0 {3,B} {5,B} {14,S} -7 C u0 p0 c0 {4,B} {5,B} {15,S} -8 *1 C u0 p0 c0 {2,S} {9,D} {18,S} -9 *2 C u1 p0 c0 {1,S} {8,D} +C9H10-5 +1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +4 *1 C u0 p0 c0 {2,S} {5,B} {6,B} +5 C u0 p0 c0 {3,S} {4,B} {7,B} +6 *2 C u0 p0 c0 {4,B} {8,B} {16,S} +7 C u0 p0 c0 {5,B} {9,B} {19,S} +8 C u0 p0 c0 {6,B} {9,B} {17,S} +9 C u0 p0 c0 {7,B} {8,B} {18,S} 10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {7,S} -C9H9-2 -multiplicity 2 -1 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -2 *3 C u0 p0 c0 {3,S} {4,B} {5,B} -3 *1 C u0 p0 c0 {1,S} {2,S} {9,D} -4 C u0 p0 c0 {2,B} {7,B} {16,S} -5 C u0 p0 c0 {2,B} {8,B} {17,S} -6 C u0 p0 c0 {7,B} {8,B} {13,S} -7 C u0 p0 c0 {4,B} {6,B} {14,S} -8 C u0 p0 c0 {5,B} {6,B} {15,S} -9 *2 C u1 p0 c0 {3,D} {18,S} +C9H10-4 +1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {4,B} {5,B} +3 *1 C u0 p0 c0 {1,S} {9,D} {12,S} +4 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {2,B} {7,B} {14,S} +6 C u0 p0 c0 {4,B} {8,B} {15,S} +7 C u0 p0 c0 {5,B} {8,B} {16,S} +8 C u0 p0 c0 {6,B} {7,B} {17,S} +9 *2 C u0 p0 c0 {3,D} {18,S} {19,S} 10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {9,S} - -C9H9-3 -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {3,B} {4,B} -2 *1 C u0 p0 c0 {1,S} {8,S} {9,D} -3 C u0 p0 c0 {1,B} {6,B} {13,S} -4 C u0 p0 c0 {1,B} {7,B} {14,S} -5 C u0 p0 c0 {6,B} {7,B} {10,S} -6 C u0 p0 c0 {3,B} {5,B} {11,S} -7 C u0 p0 c0 {4,B} {5,B} {12,S} -8 *2 C u1 p0 c0 {2,S} {15,S} {16,S} -9 C u0 p0 c0 {2,D} {17,S} {18,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {7,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} 18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} C9H9-4 multiplicity 2 @@ -4256,112 +4322,34 @@ multiplicity 2 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {9,S} -C9H8-4 -1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -2 *1 C u0 p0 c0 {1,S} {3,B} {6,B} -3 *2 C u0 p0 c0 {2,B} {5,S} {7,B} -4 C u0 p0 c0 {1,S} {5,D} {12,S} -5 C u0 p0 c0 {3,S} {4,D} {14,S} -6 C u0 p0 c0 {2,B} {9,B} {17,S} -7 C u0 p0 c0 {3,B} {8,B} {13,S} -8 C u0 p0 c0 {7,B} {9,B} {15,S} -9 C u0 p0 c0 {6,B} {8,B} {16,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {6,S} - C9H9-6 multiplicity 2 1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} 2 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} 3 *2 C u1 p0 c0 {1,S} {6,S} {7,S} -4 C u0 p0 c0 {1,S} {8,D} {14,S} -5 C u0 p0 c0 {2,S} {6,D} {13,S} -6 C u0 p0 c0 {3,S} {5,D} {16,S} -7 C u0 p0 c0 {3,S} {9,D} {15,S} -8 C u0 p0 c0 {4,D} {9,S} {18,S} -9 C u0 p0 c0 {7,D} {8,S} {17,S} -10 *3 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {8,S} - -C9H8-5 -1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -2 C u0 p0 c0 {1,S} {3,B} {6,B} -3 C u0 p0 c0 {2,B} {5,S} {7,B} -4 *2 C u0 p0 c0 {1,S} {5,D} {12,S} -5 *1 C u0 p0 c0 {3,S} {4,D} {14,S} -6 C u0 p0 c0 {2,B} {9,B} {17,S} -7 C u0 p0 c0 {3,B} {8,B} {13,S} -8 C u0 p0 c0 {7,B} {9,B} {15,S} -9 C u0 p0 c0 {6,B} {8,B} {16,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {6,S} - -C9H9-7 -multiplicity 2 -1 C u0 p0 c0 {3,S} {5,S} {10,S} {11,S} -2 *1 C u0 p0 c0 {4,S} {5,S} {12,S} {13,S} -3 C u0 p0 c0 {1,S} {4,B} {6,B} -4 C u0 p0 c0 {2,S} {3,B} {7,B} -5 *2 C u1 p0 c0 {1,S} {2,S} {14,S} -6 C u0 p0 c0 {3,B} {9,B} {18,S} -7 C u0 p0 c0 {4,B} {8,B} {15,S} -8 C u0 p0 c0 {7,B} {9,B} {16,S} -9 C u0 p0 c0 {6,B} {8,B} {17,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 *3 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {6,S} - -C9H8-6 -1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -2 C u0 p0 c0 {1,S} {3,B} {6,B} -3 C u0 p0 c0 {2,B} {5,S} {7,B} -4 *1 C u0 p0 c0 {1,S} {5,D} {12,S} -5 *2 C u0 p0 c0 {3,S} {4,D} {14,S} -6 C u0 p0 c0 {2,B} {9,B} {17,S} -7 C u0 p0 c0 {3,B} {8,B} {13,S} -8 C u0 p0 c0 {7,B} {9,B} {15,S} -9 C u0 p0 c0 {6,B} {8,B} {16,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {6,S} +4 C u0 p0 c0 {1,S} {8,D} {14,S} +5 C u0 p0 c0 {2,S} {6,D} {13,S} +6 C u0 p0 c0 {3,S} {5,D} {16,S} +7 C u0 p0 c0 {3,S} {9,D} {15,S} +8 C u0 p0 c0 {4,D} {9,S} {18,S} +9 C u0 p0 c0 {7,D} {8,S} {17,S} +10 *3 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {8,S} -C9H9-8 +C9H9-7 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -2 *1 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +1 C u0 p0 c0 {3,S} {5,S} {10,S} {11,S} +2 *1 C u0 p0 c0 {4,S} {5,S} {12,S} {13,S} 3 C u0 p0 c0 {1,S} {4,B} {6,B} -4 C u0 p0 c0 {3,B} {5,S} {7,B} -5 *2 C u1 p0 c0 {2,S} {4,S} {14,S} +4 C u0 p0 c0 {2,S} {3,B} {7,B} +5 *2 C u1 p0 c0 {1,S} {2,S} {14,S} 6 C u0 p0 c0 {3,B} {9,B} {18,S} 7 C u0 p0 c0 {4,B} {8,B} {15,S} 8 C u0 p0 c0 {7,B} {9,B} {16,S} @@ -4376,753 +4364,895 @@ multiplicity 2 17 H u0 p0 c0 {9,S} 18 H u0 p0 c0 {6,S} -C9H8-7 -1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -2 *2 C u0 p0 c0 {1,S} {3,B} {6,B} -3 *1 C u0 p0 c0 {2,B} {5,S} {7,B} -4 C u0 p0 c0 {1,S} {5,D} {12,S} -5 C u0 p0 c0 {3,S} {4,D} {14,S} -6 C u0 p0 c0 {2,B} {9,B} {17,S} -7 C u0 p0 c0 {3,B} {8,B} {13,S} -8 C u0 p0 c0 {7,B} {9,B} {15,S} -9 C u0 p0 c0 {6,B} {8,B} {16,S} +C9H9-2 +multiplicity 2 +1 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +2 *3 C u0 p0 c0 {3,S} {4,B} {5,B} +3 *1 C u0 p0 c0 {1,S} {2,S} {9,D} +4 C u0 p0 c0 {2,B} {7,B} {16,S} +5 C u0 p0 c0 {2,B} {8,B} {17,S} +6 C u0 p0 c0 {7,B} {8,B} {13,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} +8 C u0 p0 c0 {5,B} {6,B} {15,S} +9 *2 C u1 p0 c0 {3,D} {18,S} 10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} 15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {9,S} -C9H9-9 +C9H9-3 multiplicity 2 -1 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {10,S} -2 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} -3 *2 C u1 p0 c0 {1,S} {2,S} {7,S} -4 C u0 p0 c0 {1,S} {6,D} {15,S} -5 C u0 p0 c0 {1,S} {8,D} {14,S} -6 C u0 p0 c0 {2,S} {4,D} {13,S} -7 C u0 p0 c0 {3,S} {9,D} {18,S} -8 C u0 p0 c0 {5,D} {9,S} {16,S} -9 C u0 p0 c0 {7,D} {8,S} {17,S} -10 *3 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {4,S} +1 *3 C u0 p0 c0 {2,S} {3,B} {4,B} +2 *1 C u0 p0 c0 {1,S} {8,S} {9,D} +3 C u0 p0 c0 {1,B} {6,B} {13,S} +4 C u0 p0 c0 {1,B} {7,B} {14,S} +5 C u0 p0 c0 {6,B} {7,B} {10,S} +6 C u0 p0 c0 {3,B} {5,B} {11,S} +7 C u0 p0 c0 {4,B} {5,B} {12,S} +8 *2 C u1 p0 c0 {2,S} {15,S} {16,S} +9 C u0 p0 c0 {2,D} {17,S} {18,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {8,S} 16 H u0 p0 c0 {8,S} 17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {9,S} -C9H8-8 -1 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} -2 C u0 p0 c0 {3,B} {4,B} {9,S} -3 C u0 p0 c0 {2,B} {5,B} {13,S} -4 C u0 p0 c0 {2,B} {7,B} {15,S} -5 C u0 p0 c0 {3,B} {6,B} {14,S} -6 C u0 p0 c0 {5,B} {7,B} {17,S} -7 C u0 p0 c0 {4,B} {6,B} {16,S} -8 *2 C u0 p0 c0 {1,S} {9,T} -9 *1 C u0 p0 c0 {2,S} {8,T} -10 H u0 p0 c0 {1,S} +SO2 +1 *2 S u0 p1 c0 {2,D} {3,D} +2 *1 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} + +C10H9-28 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,B} {5,B} +3 C u0 p0 c0 {2,B} {6,S} {7,B} +4 *2 C u1 p0 c0 {1,S} {8,S} {13,S} +5 C u0 p0 c0 {2,B} {9,B} {15,S} +6 C u0 p0 c0 {3,S} {8,D} {16,S} +7 C u0 p0 c0 {3,B} {10,B} {17,S} +8 C u0 p0 c0 {4,S} {6,D} {14,S} +9 C u0 p0 c0 {5,B} {10,B} {18,S} +10 C u0 p0 c0 {7,B} {9,B} {19,S} +11 H u0 p0 c0 {1,S} +12 *3 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} + +C10H9-29 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +2 *2 C u1 p0 c0 {1,S} {5,S} {6,S} +3 C u0 p0 c0 {4,S} {5,D} {7,S} +4 C u0 p0 c0 {3,S} {6,D} {8,S} +5 C u0 p0 c0 {2,S} {3,D} {14,S} +6 C u0 p0 c0 {2,S} {4,D} {16,S} +7 C u0 p0 c0 {3,S} {9,D} {15,S} +8 C u0 p0 c0 {4,S} {10,D} {18,S} +9 C u0 p0 c0 {7,D} {10,S} {17,S} +10 C u0 p0 c0 {8,D} {9,S} {19,S} 11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} +13 *3 H u0 p0 c0 {1,S} 14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {10,S} + +C10H9-20 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 *3 C u0 p0 c0 {1,B} {4,B} {8,S} +3 C u0 p0 c0 {1,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {6,B} {15,S} +5 C u0 p0 c0 {3,B} {6,B} {13,S} +6 C u0 p0 c0 {4,B} {5,B} {11,S} +7 C u0 p0 c0 {1,S} {9,D} {14,S} +8 *1 C u0 p0 c0 {2,S} {10,D} {16,S} +9 C u0 p0 c0 {7,D} {17,S} {18,S} +10 *2 C u1 p0 c0 {8,D} {19,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} 15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} -C9H9-10 +C10H9-21 multiplicity 2 -1 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} -2 C u0 p0 c0 {3,B} {4,B} {8,S} -3 C u0 p0 c0 {2,B} {5,B} {13,S} -4 C u0 p0 c0 {2,B} {7,B} {15,S} -5 C u0 p0 c0 {3,B} {6,B} {14,S} -6 C u0 p0 c0 {5,B} {7,B} {17,S} -7 C u0 p0 c0 {4,B} {6,B} {16,S} -8 *1 C u0 p0 c0 {2,S} {9,D} {18,S} -9 *2 C u1 p0 c0 {1,S} {8,D} -10 H u0 p0 c0 {1,S} +1 *1 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {3,B} {4,S} {7,B} +3 C u0 p0 c0 {2,B} {6,S} {8,B} +4 *2 C u1 p0 c0 {1,S} {2,S} {13,S} +5 C u0 p0 c0 {1,S} {6,D} {14,S} +6 C u0 p0 c0 {3,S} {5,D} {16,S} +7 C u0 p0 c0 {2,B} {9,B} {15,S} +8 C u0 p0 c0 {3,B} {10,B} {18,S} +9 C u0 p0 c0 {7,B} {10,B} {17,S} +10 C u0 p0 c0 {8,B} {9,B} {19,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} +12 *3 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {10,S} + +C10H9-22 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {5,B} +3 C u0 p0 c0 {2,B} {6,S} {7,B} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {2,B} {8,B} {13,S} +6 C u0 p0 c0 {3,S} {4,D} {14,S} +7 C u0 p0 c0 {3,B} {9,B} {16,S} +8 C u0 p0 c0 {5,B} {9,B} {15,S} +9 C u0 p0 c0 {7,B} {8,B} {17,S} +10 *2 C u1 p0 c0 {1,S} {18,S} {19,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {8,S} 16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {6,S} -18 *3 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} -C9H8-9 -1 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} -2 C u0 p0 c0 {3,B} {4,B} {9,S} -3 C u0 p0 c0 {2,B} {5,B} {13,S} -4 C u0 p0 c0 {2,B} {7,B} {15,S} -5 C u0 p0 c0 {3,B} {6,B} {14,S} -6 C u0 p0 c0 {5,B} {7,B} {17,S} -7 C u0 p0 c0 {4,B} {6,B} {16,S} -8 *1 C u0 p0 c0 {1,S} {9,T} -9 *2 C u0 p0 c0 {2,S} {8,T} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} +C10H9-23 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {5,S} +2 C u0 p0 c0 {1,B} {4,B} {8,S} +3 C u0 p0 c0 {1,B} {7,B} {12,S} +4 C u0 p0 c0 {2,B} {6,B} {11,S} +5 C u0 p0 c0 {1,S} {9,D} {13,S} +6 C u0 p0 c0 {4,B} {7,B} {14,S} +7 C u0 p0 c0 {3,B} {6,B} {15,S} +8 *1 C u0 p0 c0 {2,S} {10,D} {16,S} +9 C u0 p0 c0 {5,D} {17,S} {18,S} +10 *2 C u1 p0 c0 {8,D} {19,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 *3 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} + +C12H17-1 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {15,S} {16,S} +2 *3 C u0 p0 c0 {1,S} {4,S} {17,S} {18,S} +3 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +4 *1 C u0 p0 c0 {2,S} {7,S} {19,S} {20,S} +5 C u0 p0 c0 {3,S} {21,S} {22,S} {23,S} +6 C u0 p0 c0 {7,S} {8,B} {9,B} +7 *2 C u1 p0 c0 {4,S} {6,S} {24,S} +8 C u0 p0 c0 {6,B} {10,B} {25,S} +9 C u0 p0 c0 {6,B} {12,B} {29,S} +10 C u0 p0 c0 {8,B} {11,B} {26,S} +11 C u0 p0 c0 {10,B} {12,B} {27,S} +12 C u0 p0 c0 {9,B} {11,B} {28,S} 13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {9,S} -C9H9-11 +C10H9-25 multiplicity 2 -1 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} -2 C u0 p0 c0 {3,B} {4,B} {9,S} -3 C u0 p0 c0 {2,B} {5,B} {13,S} -4 C u0 p0 c0 {2,B} {7,B} {15,S} -5 C u0 p0 c0 {3,B} {6,B} {14,S} -6 C u0 p0 c0 {5,B} {7,B} {17,S} -7 C u0 p0 c0 {4,B} {6,B} {16,S} -8 *1 C u0 p0 c0 {1,S} {9,D} {18,S} -9 *2 C u1 p0 c0 {2,S} {8,D} -10 H u0 p0 c0 {1,S} +1 *1 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {10,D} +3 C u0 p0 c0 {2,S} {4,B} {6,B} +4 C u0 p0 c0 {3,B} {5,S} {7,B} +5 *2 C u1 p0 c0 {1,S} {4,S} {13,S} +6 C u0 p0 c0 {3,B} {8,B} {14,S} +7 C u0 p0 c0 {4,B} {9,B} {16,S} +8 C u0 p0 c0 {6,B} {9,B} {15,S} +9 C u0 p0 c0 {7,B} {8,B} {17,S} +10 C u0 p0 c0 {2,D} {18,S} {19,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {4,S} +12 *3 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {8,S} 16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {6,S} -18 *3 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} -C9H8-10 -1 C u0 p0 c0 {2,B} {3,B} {7,S} +C10H9-26 +multiplicity 2 +1 *2 C u0 p0 c0 {2,B} {3,B} {7,S} 2 C u0 p0 c0 {1,B} {4,B} {10,S} 3 C u0 p0 c0 {1,B} {5,B} {11,S} 4 C u0 p0 c0 {2,B} {6,B} {12,S} 5 C u0 p0 c0 {3,B} {6,B} {13,S} 6 C u0 p0 c0 {4,B} {5,B} {14,S} -7 C u0 p0 c0 {1,S} {9,D} {15,S} -8 *1 C u0 p0 c0 {9,D} {16,S} {17,S} -9 *2 C u0 p0 c0 {7,D} {8,D} -10 H u0 p0 c0 {2,S} +7 *1 C u0 p0 c0 {1,S} {8,D} {15,S} +8 C u0 p0 c0 {7,D} {16,S} {17,S} +9 C u0 p0 c0 {10,D} {18,S} {19,S} +10 C u1 p0 c0 {2,S} {9,D} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} +15 *3 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {8,S} 17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} -C9H9-12 +C10H9-27 multiplicity 2 -1 *1 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} -2 C u0 p0 c0 {3,B} {4,B} {8,S} -3 C u0 p0 c0 {2,B} {5,B} {13,S} -4 C u0 p0 c0 {2,B} {6,B} {14,S} -5 C u0 p0 c0 {3,B} {7,B} {15,S} -6 C u0 p0 c0 {4,B} {7,B} {16,S} -7 C u0 p0 c0 {5,B} {6,B} {17,S} -8 C u0 p0 c0 {2,S} {9,D} {18,S} -9 *2 C u1 p0 c0 {1,S} {8,D} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 *3 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} +1 *1 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} +2 C u0 p0 c0 {3,S} {4,D} {6,S} +3 C u0 p0 c0 {2,S} {5,D} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {12,S} +5 C u0 p0 c0 {1,S} {3,D} {13,S} +6 C u0 p0 c0 {2,S} {8,D} {14,S} +7 C u0 p0 c0 {3,S} {9,D} {15,S} +8 C u0 p0 c0 {6,D} {9,S} {16,S} +9 C u0 p0 c0 {7,D} {8,S} {17,S} +10 *2 C u1 p0 c0 {1,S} {18,S} {19,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} + +C2H3O3 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,D} +2 *2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 *3 O u0 p2 c0 {1,S} {4,S} +4 O u0 p2 c0 {3,S} {8,S} +5 O u0 p2 c0 {1,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} + +NNH +multiplicity 2 +1 *2 N u1 p1 c0 {2,D} +2 *1 N u0 p1 c0 {1,D} {3,S} +3 *3 H u0 p0 c0 {2,S} + +pent1en5yl +multiplicity 2 +1 C u0 p0 c0 {3,D} {6,S} {7,S} +2 *2 C u1 p0 c0 {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,D} {5,S} {10,S} +4 *1 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +5 *3 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} -C9H8-11 -1 C u0 p0 c0 {2,B} {3,B} {7,S} -2 C u0 p0 c0 {1,B} {4,B} {10,S} -3 C u0 p0 c0 {1,B} {5,B} {11,S} +OH +multiplicity 2 +1 *3 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +C10H7-7 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,S} {4,B} +2 C u0 p0 c0 {1,B} {5,B} {8,S} +3 C u0 p0 c0 {1,S} {9,D} {10,S} +4 C u0 p0 c0 {1,B} {6,B} {11,S} +5 C u0 p0 c0 {2,B} {7,B} {14,S} +6 C u0 p0 c0 {4,B} {7,B} {12,S} +7 C u0 p0 c0 {5,B} {6,B} {13,S} +8 *1 C u0 p0 c0 {2,S} {10,D} {15,S} +9 C u0 p0 c0 {3,D} {16,S} {17,S} +10 *2 C u1 p0 c0 {3,S} {8,D} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {5,S} +15 *3 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {9,S} + +C10H7-6 +multiplicity 2 +1 C u0 p0 c0 {3,B} {4,S} {6,B} +2 C u0 p0 c0 {3,S} {5,S} {9,D} +3 C u0 p0 c0 {1,B} {2,S} {10,B} +4 C u0 p0 c0 {1,S} {5,D} {11,S} +5 C u0 p0 c0 {2,S} {4,D} {12,S} +6 C u0 p0 c0 {1,B} {7,B} {13,S} +7 C u0 p0 c0 {6,B} {8,B} {14,S} +8 *1 C u0 p0 c0 {7,B} {10,B} {15,S} +9 C u0 p0 c0 {2,D} {16,S} {17,S} +10 *2 C u1 p0 c0 {3,B} {8,B} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 *3 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {9,S} + +C10H7-5 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {5,B} +2 C u0 p0 c0 {1,B} {4,B} {8,B} +3 C u0 p0 c0 {1,B} {7,B} {11,S} 4 C u0 p0 c0 {2,B} {6,B} {12,S} -5 C u0 p0 c0 {3,B} {6,B} {13,S} -6 C u0 p0 c0 {4,B} {5,B} {14,S} -7 *2 C u0 p0 c0 {1,S} {9,D} {15,S} -8 C u0 p0 c0 {9,D} {16,S} {17,S} -9 *1 C u0 p0 c0 {7,D} {8,D} -10 H u0 p0 c0 {2,S} +5 C u0 p0 c0 {1,B} {9,B} {15,S} +6 C u0 p0 c0 {4,B} {7,B} {13,S} +7 C u0 p0 c0 {3,B} {6,B} {14,S} +8 C u0 p0 c0 {2,B} {10,B} {16,S} +9 *1 C u0 p0 c0 {5,B} {10,B} {17,S} +10 *2 C u1 p0 c0 {8,B} {9,B} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {8,S} +17 *3 H u0 p0 c0 {9,S} + +C10H7-4 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {5,B} +2 C u0 p0 c0 {1,B} {4,B} {8,B} +3 C u0 p0 c0 {1,B} {7,B} {15,S} +4 C u0 p0 c0 {2,B} {6,B} {12,S} +5 C u0 p0 c0 {1,B} {9,B} {11,S} +6 C u0 p0 c0 {4,B} {7,B} {13,S} +7 C u0 p0 c0 {3,B} {6,B} {14,S} +8 *1 C u0 p0 c0 {2,B} {10,B} {17,S} +9 C u0 p0 c0 {5,B} {10,B} {16,S} +10 *2 C u1 p0 c0 {8,B} {9,B} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {9,S} +17 *3 H u0 p0 c0 {8,S} -C9H9-13 +C10H7-3 multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {4,S} -2 C u0 p0 c0 {1,B} {5,B} {10,S} -3 C u0 p0 c0 {1,B} {6,B} {11,S} -4 *2 C u1 p0 c0 {1,S} {8,S} {15,S} -5 C u0 p0 c0 {2,B} {7,B} {12,S} -6 C u0 p0 c0 {3,B} {7,B} {13,S} -7 C u0 p0 c0 {5,B} {6,B} {14,S} -8 *1 C u0 p0 c0 {4,S} {9,D} {16,S} -9 C u0 p0 c0 {8,D} {17,S} {18,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} +1 C u0 p0 c0 {2,B} {3,B} {4,B} +2 C u0 p0 c0 {1,B} {5,B} {10,B} +3 C u0 p0 c0 {1,B} {7,B} {15,S} +4 C u0 p0 c0 {1,B} {8,B} {11,S} +5 C u0 p0 c0 {2,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {3,B} {6,B} {14,S} +8 C u0 p0 c0 {4,B} {9,B} {16,S} +9 *1 C u0 p0 c0 {8,B} {10,B} {17,S} +10 *2 C u1 p0 c0 {2,B} {9,B} +11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {4,S} -16 *3 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {8,S} +17 *3 H u0 p0 c0 {9,S} -C9H8-12 +C10H7-2 +multiplicity 2 1 C u0 p0 c0 {2,B} {3,B} {7,S} -2 C u0 p0 c0 {1,B} {4,B} {10,S} -3 C u0 p0 c0 {1,B} {5,B} {11,S} -4 C u0 p0 c0 {2,B} {6,B} {12,S} -5 C u0 p0 c0 {3,B} {6,B} {13,S} -6 C u0 p0 c0 {4,B} {5,B} {14,S} +2 C u0 p0 c0 {1,B} {4,B} {8,S} +3 C u0 p0 c0 {1,B} {6,B} {14,S} +4 C u0 p0 c0 {2,B} {5,B} {11,S} +5 C u0 p0 c0 {4,B} {6,B} {12,S} +6 C u0 p0 c0 {3,B} {5,B} {13,S} 7 *1 C u0 p0 c0 {1,S} {9,D} {15,S} -8 C u0 p0 c0 {9,D} {16,S} {17,S} -9 *2 C u0 p0 c0 {7,D} {8,D} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {8,S} +8 C u0 p0 c0 {2,S} {10,T} +9 *2 C u1 p0 c0 {7,D} {16,S} +10 C u0 p0 c0 {8,T} {17,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {3,S} +15 *3 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} -C9H9-14 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 C u0 p0 c0 {2,B} {5,B} {12,S} -4 C u0 p0 c0 {2,B} {6,B} {13,S} -5 C u0 p0 c0 {3,B} {7,B} {14,S} -6 C u0 p0 c0 {4,B} {7,B} {15,S} +C10H8-8 +1 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {5,B} {12,S} +3 C u0 p0 c0 {1,B} {6,B} {13,S} +4 C u0 p0 c0 {1,S} {8,D} {11,S} +5 C u0 p0 c0 {2,B} {7,B} {14,S} +6 C u0 p0 c0 {3,B} {7,B} {15,S} 7 C u0 p0 c0 {5,B} {6,B} {16,S} -8 C u0 p0 c0 {9,D} {17,S} {18,S} -9 *2 C u1 p0 c0 {1,S} {8,D} -10 H u0 p0 c0 {1,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} +8 C u0 p0 c0 {4,D} {9,S} {17,S} +9 *2 C u0 p0 c0 {8,S} {10,T} +10 *1 C u0 p0 c0 {9,T} {18,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {7,S} 17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {10,S} -C9H8-13 -1 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} -2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 C u0 p0 c0 {2,B} {5,B} {12,S} -4 C u0 p0 c0 {2,B} {7,B} {16,S} -5 C u0 p0 c0 {3,B} {6,B} {13,S} -6 C u0 p0 c0 {5,B} {7,B} {14,S} -7 C u0 p0 c0 {4,B} {6,B} {15,S} -8 *2 C u0 p0 c0 {1,S} {9,T} -9 *1 C u0 p0 c0 {8,T} {17,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} +C10H8-9 +1 *2 C u0 p0 c0 {2,B} {3,B} {4,B} +2 C u0 p0 c0 {1,B} {5,B} {6,B} +3 *1 C u0 p0 c0 {1,B} {7,B} {11,S} +4 C u0 p0 c0 {1,B} {8,B} {12,S} +5 C u0 p0 c0 {2,B} {9,B} {13,S} +6 C u0 p0 c0 {2,B} {10,B} {14,S} +7 C u0 p0 c0 {3,B} {9,B} {15,S} +8 C u0 p0 c0 {4,B} {10,B} {16,S} +9 C u0 p0 c0 {5,B} {7,B} {17,S} +10 C u0 p0 c0 {6,B} {8,B} {18,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {8,S} 17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} -C9H9-15 -multiplicity 2 -1 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 C u0 p0 c0 {2,B} {5,B} {12,S} -4 C u0 p0 c0 {2,B} {7,B} {16,S} -5 C u0 p0 c0 {3,B} {6,B} {13,S} -6 C u0 p0 c0 {5,B} {7,B} {14,S} -7 C u0 p0 c0 {4,B} {6,B} {15,S} -8 *1 C u0 p0 c0 {9,D} {17,S} {18,S} -9 *2 C u1 p0 c0 {1,S} {8,D} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {8,S} -18 *3 H u0 p0 c0 {8,S} - -C9H8-14 -1 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} -2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 C u0 p0 c0 {2,B} {5,B} {12,S} -4 C u0 p0 c0 {2,B} {7,B} {16,S} -5 C u0 p0 c0 {3,B} {6,B} {13,S} -6 C u0 p0 c0 {5,B} {7,B} {14,S} -7 C u0 p0 c0 {4,B} {6,B} {15,S} -8 *1 C u0 p0 c0 {1,S} {9,T} -9 *2 C u0 p0 c0 {8,T} {17,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} +C10H8-2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,D} {11,S} +4 C u0 p0 c0 {1,S} {8,D} {12,S} +5 C u0 p0 c0 {2,S} {9,D} {13,S} +6 C u0 p0 c0 {2,S} {10,D} {14,S} +7 *2 C u0 p0 c0 {3,D} {8,S} {15,S} +8 C u0 p0 c0 {4,D} {7,S} {16,S} +9 C u0 p0 c0 {5,D} {10,S} {17,S} +10 C u0 p0 c0 {6,D} {9,S} {18,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {8,S} 17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} -C9H9-16 -multiplicity 2 -1 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} -2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 C u0 p0 c0 {2,B} {5,B} {12,S} -4 C u0 p0 c0 {2,B} {7,B} {16,S} -5 C u0 p0 c0 {3,B} {6,B} {13,S} -6 C u0 p0 c0 {5,B} {7,B} {14,S} -7 C u0 p0 c0 {4,B} {6,B} {15,S} -8 *1 C u0 p0 c0 {1,S} {9,D} {17,S} -9 *2 C u1 p0 c0 {8,D} {18,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} +C10H8-3 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,S} {7,D} {11,S} +4 C u0 p0 c0 {1,S} {8,D} {12,S} +5 C u0 p0 c0 {2,S} {9,D} {13,S} +6 C u0 p0 c0 {2,S} {10,D} {14,S} +7 *1 C u0 p0 c0 {3,D} {8,S} {15,S} +8 C u0 p0 c0 {4,D} {7,S} {16,S} +9 C u0 p0 c0 {5,D} {10,S} {17,S} +10 C u0 p0 c0 {6,D} {9,S} {18,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {4,S} -17 *3 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} -C8H6 -1 C u0 p0 c0 {2,B} {3,B} {7,S} -2 C u0 p0 c0 {1,B} {4,B} {9,S} -3 C u0 p0 c0 {1,B} {6,B} {13,S} -4 C u0 p0 c0 {2,B} {5,B} {10,S} -5 C u0 p0 c0 {4,B} {6,B} {11,S} -6 C u0 p0 c0 {3,B} {5,B} {12,S} -7 *1 C u0 p0 c0 {1,S} {8,T} -8 *2 C u0 p0 c0 {7,T} {14,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} +C10H8-4 +1 *1 C u0 p0 c0 {2,B} {3,B} {5,B} +2 C u0 p0 c0 {1,B} {4,B} {6,B} +3 C u0 p0 c0 {1,B} {7,B} {13,S} +4 C u0 p0 c0 {2,B} {8,B} {14,S} +5 *2 C u0 p0 c0 {1,B} {9,B} {15,S} +6 C u0 p0 c0 {2,B} {10,B} {16,S} +7 C u0 p0 c0 {3,B} {8,B} {11,S} +8 C u0 p0 c0 {4,B} {7,B} {12,S} +9 C u0 p0 c0 {5,B} {10,B} {17,S} +10 C u0 p0 c0 {6,B} {9,B} {18,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} 13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {8,S} - -C9H9-17 -multiplicity 2 -1 *3 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -2 C u0 p0 c0 {3,S} {4,B} {5,B} -3 *1 C u0 p0 c0 {1,S} {2,S} {9,D} -4 C u0 p0 c0 {2,B} {6,B} {13,S} -5 C u0 p0 c0 {2,B} {8,B} {17,S} -6 C u0 p0 c0 {4,B} {7,B} {14,S} -7 C u0 p0 c0 {6,B} {8,B} {15,S} -8 C u0 p0 c0 {5,B} {7,B} {16,S} -9 *2 C u1 p0 c0 {3,D} {18,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} -C8H6-2 -1 C u0 p0 c0 {2,B} {3,B} {7,S} -2 C u0 p0 c0 {1,B} {4,B} {9,S} +C10H8-5 +1 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {5,B} {12,S} 3 C u0 p0 c0 {1,B} {6,B} {13,S} -4 C u0 p0 c0 {2,B} {5,B} {10,S} -5 C u0 p0 c0 {4,B} {6,B} {11,S} -6 C u0 p0 c0 {3,B} {5,B} {12,S} -7 *2 C u0 p0 c0 {1,S} {8,T} -8 *1 C u0 p0 c0 {7,T} {14,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} +4 *1 C u0 p0 c0 {1,S} {8,D} {11,S} +5 C u0 p0 c0 {2,B} {7,B} {14,S} +6 C u0 p0 c0 {3,B} {7,B} {15,S} +7 C u0 p0 c0 {5,B} {6,B} {16,S} +8 *2 C u0 p0 c0 {4,D} {9,S} {17,S} +9 C u0 p0 c0 {8,S} {10,T} +10 C u0 p0 c0 {9,T} {18,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {10,S} -C9H9-18 -multiplicity 2 -1 *3 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} -2 C u0 p0 c0 {3,B} {4,B} {9,S} -3 C u0 p0 c0 {2,B} {5,B} {13,S} -4 C u0 p0 c0 {2,B} {7,B} {17,S} -5 C u0 p0 c0 {3,B} {6,B} {14,S} -6 C u0 p0 c0 {5,B} {7,B} {15,S} -7 C u0 p0 c0 {4,B} {6,B} {16,S} -8 *1 C u0 p0 c0 {1,S} {9,D} {18,S} -9 *2 C u1 p0 c0 {2,S} {8,D} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} +C10H8-6 +1 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {5,B} {12,S} +3 C u0 p0 c0 {1,B} {6,B} {13,S} +4 C u0 p0 c0 {1,S} {8,D} {11,S} +5 C u0 p0 c0 {2,B} {7,B} {14,S} +6 C u0 p0 c0 {3,B} {7,B} {15,S} +7 C u0 p0 c0 {5,B} {6,B} {16,S} +8 C u0 p0 c0 {4,D} {9,S} {17,S} +9 *1 C u0 p0 c0 {8,S} {10,T} +10 *2 C u0 p0 c0 {9,T} {18,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {10,S} -C10H10-11 -1 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} -2 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} -3 C u0 p0 c0 {1,S} {5,B} {7,B} -4 *1 C u0 p0 c0 {2,S} {5,S} {6,D} -5 C u0 p0 c0 {3,B} {4,S} {8,B} -6 *2 C u0 p0 c0 {1,S} {4,D} {16,S} -7 C u0 p0 c0 {3,B} {9,B} {17,S} -8 C u0 p0 c0 {5,B} {10,B} {18,S} -9 C u0 p0 c0 {7,B} {10,B} {19,S} -10 C u0 p0 c0 {8,B} {9,B} {20,S} +C10H8-7 +1 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {5,B} {12,S} +3 C u0 p0 c0 {1,B} {6,B} {13,S} +4 *2 C u0 p0 c0 {1,S} {8,D} {11,S} +5 C u0 p0 c0 {2,B} {7,B} {14,S} +6 C u0 p0 c0 {3,B} {7,B} {15,S} +7 C u0 p0 c0 {5,B} {6,B} {16,S} +8 *1 C u0 p0 c0 {4,D} {9,S} {17,S} +9 C u0 p0 c0 {8,S} {10,T} +10 C u0 p0 c0 {9,T} {18,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {10,S} + +C2H2O +1 *2 C u0 p0 c0 {2,D} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +C9H11-8 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {9,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {14,S} +5 C u0 p0 c0 {3,B} {7,B} {15,S} +6 C u0 p0 c0 {4,B} {8,B} {16,S} +7 C u0 p0 c0 {5,B} {8,B} {17,S} +8 C u0 p0 c0 {6,B} {7,B} {18,S} +9 *2 C u1 p0 c0 {2,S} {19,S} {20,S} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 *3 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {7,S} 18 H u0 p0 c0 {8,S} 19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {9,S} -C10H11-17 +C9H11-9 multiplicity 2 -1 *1 C u0 p0 c0 {3,S} {4,S} {6,S} {11,S} -2 C u0 p0 c0 {5,S} {6,S} {12,S} {13,S} -3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} -4 C u0 p0 c0 {1,S} {5,B} {8,B} -5 C u0 p0 c0 {2,S} {4,B} {7,B} -6 *2 C u1 p0 c0 {1,S} {2,S} {17,S} -7 C u0 p0 c0 {5,B} {9,B} {18,S} -8 C u0 p0 c0 {4,B} {10,B} {19,S} -9 C u0 p0 c0 {7,B} {10,B} {20,S} -10 C u0 p0 c0 {8,B} {9,B} {21,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +3 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {4,S} {7,D} +6 *2 C u1 p0 c0 {1,S} {8,S} {17,S} +7 C u0 p0 c0 {5,D} {9,S} {20,S} +8 C u0 p0 c0 {6,S} {9,D} {18,S} +9 C u0 p0 c0 {7,S} {8,D} {19,S} +10 *3 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} 17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {7,S} -C10H10-12 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} -2 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} -3 C u0 p0 c0 {1,S} {4,B} {6,B} -4 C u0 p0 c0 {3,B} {7,S} {8,B} -5 *2 C u0 p0 c0 {1,S} {7,D} {15,S} -6 C u0 p0 c0 {3,B} {10,B} {17,S} -7 *1 C u0 p0 c0 {4,S} {5,D} {20,S} -8 C u0 p0 c0 {4,B} {9,B} {16,S} -9 C u0 p0 c0 {8,B} {10,B} {18,S} -10 C u0 p0 c0 {6,B} {9,B} {19,S} -11 H u0 p0 c0 {1,S} +C9H11-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 *3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {14,S} +5 C u0 p0 c0 {3,B} {7,B} {15,S} +6 C u0 p0 c0 {4,B} {8,B} {16,S} +7 C u0 p0 c0 {5,B} {8,B} {17,S} +8 C u0 p0 c0 {6,B} {7,B} {18,S} +9 *2 C u1 p0 c0 {1,S} {19,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {10,S} -20 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} -C10H11-18 +C9H11-7 multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {6,S} {11,S} -2 *1 C u0 p0 c0 {5,S} {6,S} {12,S} {13,S} -3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} -4 C u0 p0 c0 {1,S} {5,B} {7,B} -5 C u0 p0 c0 {2,S} {4,B} {8,B} -6 *2 C u1 p0 c0 {1,S} {2,S} {17,S} -7 C u0 p0 c0 {4,B} {10,B} {19,S} -8 C u0 p0 c0 {5,B} {9,B} {18,S} -9 C u0 p0 c0 {8,B} {10,B} {20,S} -10 C u0 p0 c0 {7,B} {9,B} {21,S} -11 H u0 p0 c0 {1,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {14,S} +5 C u0 p0 c0 {3,B} {7,B} {15,S} +6 C u0 p0 c0 {4,B} {8,B} {16,S} +7 C u0 p0 c0 {5,B} {8,B} {17,S} +8 C u0 p0 c0 {6,B} {7,B} {18,S} +9 *2 C u1 p0 c0 {1,S} {19,S} {20,S} +10 *3 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {2,S} -13 *3 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} 18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {9,S} 20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} -C10H11-19 +C9H11-4 multiplicity 2 -1 *1 C u0 p0 c0 {3,S} {4,S} {6,S} {11,S} -2 C u0 p0 c0 {5,S} {6,S} {12,S} {13,S} -3 *3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} -4 C u0 p0 c0 {1,S} {5,B} {8,B} -5 C u0 p0 c0 {2,S} {4,B} {7,B} -6 *2 C u1 p0 c0 {1,S} {2,S} {17,S} -7 C u0 p0 c0 {5,B} {10,B} {21,S} -8 C u0 p0 c0 {4,B} {9,B} {18,S} -9 C u0 p0 c0 {8,B} {10,B} {19,S} -10 C u0 p0 c0 {7,B} {9,B} {20,S} +1 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +2 *1 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {5,B} {6,B} +4 *2 C u1 p0 c0 {1,S} {2,S} {15,S} +5 C u0 p0 c0 {3,B} {7,B} {16,S} +6 C u0 p0 c0 {3,B} {9,B} {19,S} +7 C u0 p0 c0 {5,B} {8,B} {17,S} +8 C u0 p0 c0 {7,B} {9,B} {18,S} +9 C u0 p0 c0 {6,B} {8,B} {20,S} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {6,S} +14 *3 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} 18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {7,S} - -C10H10-13 -1 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} -2 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} -3 *1 C u0 p0 c0 {1,S} {2,S} {6,D} -4 C u0 p0 c0 {1,S} {5,B} {7,B} -5 C u0 p0 c0 {4,B} {6,S} {8,B} -6 *2 C u0 p0 c0 {3,D} {5,S} {20,S} -7 C u0 p0 c0 {4,B} {9,B} {16,S} -8 C u0 p0 c0 {5,B} {10,B} {17,S} -9 C u0 p0 c0 {7,B} {10,B} {18,S} -10 C u0 p0 c0 {8,B} {9,B} {19,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {10,S} -20 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} -C10H11-20 +C9H11-5 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {11,S} -2 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} -3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} -4 C u0 p0 c0 {2,S} {5,B} {7,B} -5 C u0 p0 c0 {4,B} {6,S} {8,B} -6 *2 C u1 p0 c0 {1,S} {5,S} {17,S} -7 C u0 p0 c0 {4,B} {9,B} {18,S} -8 C u0 p0 c0 {5,B} {10,B} {19,S} -9 C u0 p0 c0 {7,B} {10,B} {20,S} -10 C u0 p0 c0 {8,B} {9,B} {21,S} +1 *1 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {5,B} {6,B} +4 *2 C u1 p0 c0 {1,S} {2,S} {15,S} +5 C u0 p0 c0 {3,B} {7,B} {16,S} +6 C u0 p0 c0 {3,B} {9,B} {19,S} +7 C u0 p0 c0 {5,B} {8,B} {17,S} +8 C u0 p0 c0 {7,B} {9,B} {18,S} +9 C u0 p0 c0 {6,B} {8,B} {20,S} +10 H u0 p0 c0 {1,S} 11 *3 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {6,S} 20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} -C10H11-21 +C9H11-2 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {11,S} -2 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} -3 *3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} -4 C u0 p0 c0 {2,S} {5,B} {7,B} -5 C u0 p0 c0 {4,B} {6,S} {8,B} -6 *2 C u1 p0 c0 {1,S} {5,S} {17,S} -7 C u0 p0 c0 {4,B} {10,B} {21,S} -8 C u0 p0 c0 {5,B} {9,B} {18,S} -9 C u0 p0 c0 {8,B} {10,B} {19,S} -10 C u0 p0 c0 {7,B} {9,B} {20,S} -11 H u0 p0 c0 {1,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 *3 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {7,B} {17,S} +5 C u0 p0 c0 {3,B} {8,B} {18,S} +6 C u0 p0 c0 {7,B} {8,B} {15,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} +8 C u0 p0 c0 {5,B} {6,B} {16,S} +9 *2 C u1 p0 c0 {1,S} {19,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} 19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} -C10H11-22 +C9H11-3 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} -2 *3 C u0 p0 c0 {1,S} {4,B} {5,B} -3 *2 C u1 p0 c0 {1,S} {9,S} {13,S} -4 C u0 p0 c0 {2,B} {8,B} {18,S} -5 C u0 p0 c0 {2,B} {7,B} {19,S} -6 C u0 p0 c0 {7,B} {8,B} {16,S} -7 C u0 p0 c0 {5,B} {6,B} {15,S} -8 C u0 p0 c0 {4,B} {6,B} {17,S} -9 C u0 p0 c0 {3,S} {10,D} {14,S} -10 C u0 p0 c0 {9,D} {20,S} {21,S} -11 H u0 p0 c0 {1,S} +1 *3 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 *1 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {14,S} +5 C u0 p0 c0 {3,B} {8,B} {18,S} +6 C u0 p0 c0 {4,B} {7,B} {15,S} +7 C u0 p0 c0 {6,B} {8,B} {16,S} +8 C u0 p0 c0 {5,B} {7,B} {17,S} +9 *2 C u1 p0 c0 {2,S} {19,S} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {9,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} 17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {10,S} - -C4H6-2 -1 *1 C u0 p0 c0 {2,S} {3,D} {5,S} -2 C u0 p0 c0 {1,S} {4,D} {6,S} -3 *2 C u0 p0 c0 {1,D} {7,S} {8,S} -4 C u0 p0 c0 {2,D} {9,S} {10,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} - -C10H11-23 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {9,S} {11,S} -2 *3 C u0 p0 c0 {1,S} {4,B} {5,B} -3 C u0 p0 c0 {1,S} {10,D} {12,S} -4 C u0 p0 c0 {2,B} {8,B} {16,S} -5 C u0 p0 c0 {2,B} {7,B} {17,S} -6 C u0 p0 c0 {7,B} {8,B} {14,S} -7 C u0 p0 c0 {5,B} {6,B} {13,S} -8 C u0 p0 c0 {4,B} {6,B} {15,S} -9 *2 C u1 p0 c0 {1,S} {18,S} {19,S} -10 C u0 p0 c0 {3,D} {20,S} {21,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {5,S} 19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {9,S} -C10H11-24 +C9H11-1 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} -2 C u0 p0 c0 {1,S} {4,B} {5,B} -3 *2 C u1 p0 c0 {1,S} {9,S} {13,S} -4 C u0 p0 c0 {2,B} {6,B} {15,S} -5 C u0 p0 c0 {2,B} {7,B} {16,S} -6 C u0 p0 c0 {4,B} {8,B} {17,S} -7 C u0 p0 c0 {5,B} {8,B} {18,S} -8 C u0 p0 c0 {6,B} {7,B} {19,S} -9 C u0 p0 c0 {3,S} {10,D} {14,S} -10 C u0 p0 c0 {9,D} {20,S} {21,S} +1 *1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {4,S} {5,B} {6,B} +4 *2 C u1 p0 c0 {1,S} {3,S} {15,S} +5 C u0 p0 c0 {3,B} {7,B} {16,S} +6 C u0 p0 c0 {3,B} {9,B} {20,S} +7 C u0 p0 c0 {5,B} {8,B} {17,S} +8 C u0 p0 c0 {7,B} {9,B} {18,S} +9 C u0 p0 c0 {6,B} {8,B} {19,S} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {1,S} -12 *3 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {9,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {10,S} - -C10H10-14 -1 C u0 p0 c0 {2,S} {3,B} {4,B} -2 *1 C u0 p0 c0 {1,S} {5,D} {13,S} -3 C u0 p0 c0 {1,B} {6,B} {14,S} -4 C u0 p0 c0 {1,B} {7,B} {15,S} -5 *2 C u0 p0 c0 {2,D} {9,S} {12,S} -6 C u0 p0 c0 {3,B} {8,B} {16,S} -7 C u0 p0 c0 {4,B} {8,B} {17,S} -8 C u0 p0 c0 {6,B} {7,B} {18,S} -9 C u0 p0 c0 {5,S} {10,D} {11,S} -10 C u0 p0 c0 {9,D} {19,S} {20,S} -11 H u0 p0 c0 {9,S} -12 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} 15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {7,S} 18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {10,S} -20 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {6,S} + +C10H8-12 +1 C u0 p0 c0 {2,B} {3,B} {9,S} +2 C u0 p0 c0 {1,B} {4,B} {11,S} +3 C u0 p0 c0 {1,B} {6,B} {15,S} +4 C u0 p0 c0 {2,B} {5,B} {12,S} +5 C u0 p0 c0 {4,B} {6,B} {13,S} +6 C u0 p0 c0 {3,B} {5,B} {14,S} +7 C u0 p0 c0 {8,D} {10,S} {16,S} +8 C u0 p0 c0 {7,D} {17,S} {18,S} +9 *2 C u0 p0 c0 {1,S} {10,T} +10 *1 C u0 p0 c0 {7,S} {9,T} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} + +C10H8-13 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {11,S} +3 C u0 p0 c0 {1,B} {6,B} {15,S} +4 C u0 p0 c0 {2,B} {5,B} {12,S} +5 C u0 p0 c0 {4,B} {6,B} {13,S} +6 C u0 p0 c0 {3,B} {5,B} {14,S} +7 C u0 p0 c0 {1,S} {9,D} {16,S} +8 *2 C u0 p0 c0 {10,D} {17,S} {18,S} +9 C u0 p0 c0 {7,D} {10,D} +10 *1 C u0 p0 c0 {8,D} {9,D} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} -C8H7 -multiplicity 2 -1 C u0 p0 c0 {2,B} {5,S} {8,B} -2 C u0 p0 c0 {1,B} {3,B} {10,S} -3 C u0 p0 c0 {2,B} {4,B} {11,S} -4 C u0 p0 c0 {3,B} {6,B} {9,S} -5 C u0 p0 c0 {1,S} {7,D} {12,S} -6 C u0 p0 c0 {4,B} {8,B} {13,S} -7 C u0 p0 c0 {5,D} {14,S} {15,S} -8 *3 C u1 p0 c0 {1,B} {6,B} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {2,S} +C10H8-10 +1 *1 C u0 p0 c0 {2,B} {3,B} {4,B} +2 *2 C u0 p0 c0 {1,B} {5,B} {6,B} +3 C u0 p0 c0 {1,B} {7,B} {11,S} +4 C u0 p0 c0 {1,B} {8,B} {12,S} +5 C u0 p0 c0 {2,B} {9,B} {13,S} +6 C u0 p0 c0 {2,B} {10,B} {14,S} +7 C u0 p0 c0 {3,B} {9,B} {15,S} +8 C u0 p0 c0 {4,B} {10,B} {16,S} +9 C u0 p0 c0 {5,B} {7,B} {17,S} +10 C u0 p0 c0 {6,B} {8,B} {18,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {7,S} - -C10H9-20 -multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {7,S} -2 *3 C u0 p0 c0 {1,B} {4,B} {8,S} -3 C u0 p0 c0 {1,B} {5,B} {12,S} -4 C u0 p0 c0 {2,B} {6,B} {15,S} -5 C u0 p0 c0 {3,B} {6,B} {13,S} -6 C u0 p0 c0 {4,B} {5,B} {11,S} -7 C u0 p0 c0 {1,S} {9,D} {14,S} -8 *1 C u0 p0 c0 {2,S} {10,D} {16,S} -9 C u0 p0 c0 {7,D} {17,S} {18,S} -10 *2 C u1 p0 c0 {8,D} {19,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {8,S} 17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {10,S} -C10H9-21 -multiplicity 2 -1 *1 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} -2 C u0 p0 c0 {3,B} {4,S} {7,B} -3 C u0 p0 c0 {2,B} {6,S} {8,B} -4 *2 C u1 p0 c0 {1,S} {2,S} {13,S} -5 C u0 p0 c0 {1,S} {6,D} {14,S} -6 C u0 p0 c0 {3,S} {5,D} {16,S} -7 C u0 p0 c0 {2,B} {9,B} {15,S} -8 C u0 p0 c0 {3,B} {10,B} {18,S} -9 C u0 p0 c0 {7,B} {10,B} {17,S} -10 C u0 p0 c0 {8,B} {9,B} {19,S} -11 H u0 p0 c0 {1,S} -12 *3 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {9,S} +C10H8-11 +1 C u0 p0 c0 {2,B} {3,B} {9,S} +2 C u0 p0 c0 {1,B} {4,B} {11,S} +3 C u0 p0 c0 {1,B} {6,B} {15,S} +4 C u0 p0 c0 {2,B} {5,B} {12,S} +5 C u0 p0 c0 {4,B} {6,B} {13,S} +6 C u0 p0 c0 {3,B} {5,B} {14,S} +7 C u0 p0 c0 {8,D} {10,S} {16,S} +8 C u0 p0 c0 {7,D} {17,S} {18,S} +9 *1 C u0 p0 c0 {1,S} {10,T} +10 *2 C u0 p0 c0 {7,S} {9,T} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} 18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {10,S} C10H8-16 1 C u0 p0 c0 {2,B} {3,B} {4,B} @@ -5144,165 +5274,17 @@ C10H8-16 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {10,S} -C10H9-22 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -2 C u0 p0 c0 {1,S} {3,B} {5,B} -3 C u0 p0 c0 {2,B} {6,S} {7,B} -4 C u0 p0 c0 {1,S} {6,D} {12,S} -5 C u0 p0 c0 {2,B} {8,B} {13,S} -6 C u0 p0 c0 {3,S} {4,D} {14,S} -7 C u0 p0 c0 {3,B} {9,B} {16,S} -8 C u0 p0 c0 {5,B} {9,B} {15,S} -9 C u0 p0 c0 {7,B} {8,B} {17,S} -10 *2 C u1 p0 c0 {1,S} {18,S} {19,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {10,S} -19 H u0 p0 c0 {10,S} - -C10H8-17 -1 C u0 p0 c0 {2,B} {3,S} {5,B} -2 C u0 p0 c0 {1,B} {6,S} {7,B} -3 *1 C u0 p0 c0 {1,S} {4,S} {10,D} -4 C u0 p0 c0 {3,S} {6,D} {11,S} -5 C u0 p0 c0 {1,B} {8,B} {12,S} -6 C u0 p0 c0 {2,S} {4,D} {13,S} -7 C u0 p0 c0 {2,B} {9,B} {15,S} -8 C u0 p0 c0 {5,B} {9,B} {14,S} -9 C u0 p0 c0 {7,B} {8,B} {16,S} -10 *2 C u0 p0 c0 {3,D} {17,S} {18,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {8,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {10,S} -18 H u0 p0 c0 {10,S} - -C10H9-23 -multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {5,S} -2 C u0 p0 c0 {1,B} {4,B} {8,S} -3 C u0 p0 c0 {1,B} {7,B} {12,S} -4 C u0 p0 c0 {2,B} {6,B} {11,S} -5 C u0 p0 c0 {1,S} {9,D} {13,S} -6 C u0 p0 c0 {4,B} {7,B} {14,S} -7 C u0 p0 c0 {3,B} {6,B} {15,S} -8 *1 C u0 p0 c0 {2,S} {10,D} {16,S} -9 C u0 p0 c0 {5,D} {17,S} {18,S} -10 *2 C u1 p0 c0 {8,D} {19,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 *3 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {10,S} - -C10H8-18 -1 C u0 p0 c0 {2,B} {3,B} {5,S} -2 C u0 p0 c0 {1,B} {4,B} {9,S} -3 C u0 p0 c0 {1,B} {7,B} {12,S} -4 C u0 p0 c0 {2,B} {6,B} {11,S} -5 C u0 p0 c0 {1,S} {8,D} {13,S} -6 C u0 p0 c0 {4,B} {7,B} {14,S} -7 C u0 p0 c0 {3,B} {6,B} {15,S} -8 C u0 p0 c0 {5,D} {16,S} {17,S} -9 *1 C u0 p0 c0 {2,S} {10,T} -10 *2 C u0 p0 c0 {9,T} {18,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {10,S} - -C10H9-24 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {5,S} -3 C u0 p0 c0 {2,S} {4,B} {8,B} -4 C u0 p0 c0 {3,B} {6,B} {7,S} -5 C u0 p0 c0 {2,S} {7,D} {19,S} -6 C u0 p0 c0 {4,B} {9,B} {14,S} -7 C u0 p0 c0 {4,S} {5,D} {17,S} -8 C u0 p0 c0 {3,B} {10,B} {18,S} -9 C u0 p0 c0 {6,B} {10,B} {15,S} -10 C u0 p0 c0 {8,B} {9,B} {16,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 *3 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {9,S} -16 H u0 p0 c0 {10,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {5,S} - -C10H8-19 -1 C u0 p0 c0 {2,B} {3,S} {6,B} -2 C u0 p0 c0 {1,B} {4,B} {5,S} -3 *2 C u0 p0 c0 {1,S} {7,S} {10,D} -4 C u0 p0 c0 {2,B} {8,B} {11,S} -5 C u0 p0 c0 {2,S} {7,D} {14,S} -6 C u0 p0 c0 {1,B} {9,B} {15,S} -7 C u0 p0 c0 {3,S} {5,D} {16,S} -8 C u0 p0 c0 {4,B} {9,B} {12,S} -9 C u0 p0 c0 {6,B} {8,B} {13,S} -10 *1 C u0 p0 c0 {3,D} {17,S} {18,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {8,S} -13 H u0 p0 c0 {9,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {10,S} -18 H u0 p0 c0 {10,S} - -C10H9-25 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} -2 C u0 p0 c0 {1,S} {3,S} {10,D} -3 C u0 p0 c0 {2,S} {4,B} {6,B} -4 C u0 p0 c0 {3,B} {5,S} {7,B} -5 *2 C u1 p0 c0 {1,S} {4,S} {13,S} -6 C u0 p0 c0 {3,B} {8,B} {14,S} -7 C u0 p0 c0 {4,B} {9,B} {16,S} -8 C u0 p0 c0 {6,B} {9,B} {15,S} -9 C u0 p0 c0 {7,B} {8,B} {17,S} -10 C u0 p0 c0 {2,D} {18,S} {19,S} -11 H u0 p0 c0 {1,S} -12 *3 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {10,S} -19 H u0 p0 c0 {10,S} - -C10H8-20 -1 C u0 p0 c0 {2,B} {3,S} {6,B} -2 C u0 p0 c0 {1,B} {5,S} {7,B} -3 C u0 p0 c0 {1,S} {4,S} {10,D} -4 *1 C u0 p0 c0 {3,S} {5,D} {11,S} -5 *2 C u0 p0 c0 {2,S} {4,D} {12,S} -6 C u0 p0 c0 {1,B} {8,B} {13,S} +C10H8-17 +1 C u0 p0 c0 {2,B} {3,S} {5,B} +2 C u0 p0 c0 {1,B} {6,S} {7,B} +3 *1 C u0 p0 c0 {1,S} {4,S} {10,D} +4 C u0 p0 c0 {3,S} {6,D} {11,S} +5 C u0 p0 c0 {1,B} {8,B} {12,S} +6 C u0 p0 c0 {2,S} {4,D} {13,S} 7 C u0 p0 c0 {2,B} {9,B} {15,S} -8 C u0 p0 c0 {6,B} {9,B} {14,S} +8 C u0 p0 c0 {5,B} {9,B} {14,S} 9 C u0 p0 c0 {7,B} {8,B} {16,S} -10 C u0 p0 c0 {3,D} {17,S} {18,S} +10 *2 C u0 p0 c0 {3,D} {17,S} {18,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {6,S} @@ -5312,376 +5294,313 @@ C10H8-20 17 H u0 p0 c0 {10,S} 18 H u0 p0 c0 {10,S} -C10H9-26 -multiplicity 2 -1 *2 C u0 p0 c0 {2,B} {3,B} {7,S} -2 C u0 p0 c0 {1,B} {4,B} {10,S} -3 C u0 p0 c0 {1,B} {5,B} {11,S} -4 C u0 p0 c0 {2,B} {6,B} {12,S} -5 C u0 p0 c0 {3,B} {6,B} {13,S} -6 C u0 p0 c0 {4,B} {5,B} {14,S} -7 *1 C u0 p0 c0 {1,S} {8,D} {15,S} -8 C u0 p0 c0 {7,D} {16,S} {17,S} -9 C u0 p0 c0 {10,D} {18,S} {19,S} -10 C u1 p0 c0 {2,S} {9,D} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 *3 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {9,S} - -C10H8-21 -1 *2 C u0 p0 c0 {2,S} {3,S} {9,D} -2 C u0 p0 c0 {1,S} {4,S} {10,D} -3 C u0 p0 c0 {1,S} {5,D} {11,S} -4 C u0 p0 c0 {2,S} {6,D} {12,S} -5 C u0 p0 c0 {3,D} {6,S} {13,S} -6 C u0 p0 c0 {4,D} {5,S} {14,S} -7 C u0 p0 c0 {9,D} {15,S} {16,S} +C10H8-14 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {11,S} +3 C u0 p0 c0 {1,B} {6,B} {15,S} +4 C u0 p0 c0 {2,B} {5,B} {12,S} +5 C u0 p0 c0 {4,B} {6,B} {13,S} +6 C u0 p0 c0 {3,B} {5,B} {14,S} +7 *2 C u0 p0 c0 {1,S} {9,D} {16,S} 8 C u0 p0 c0 {10,D} {17,S} {18,S} -9 *1 C u0 p0 c0 {1,D} {7,D} -10 C u0 p0 c0 {2,D} {8,D} -11 H u0 p0 c0 {3,S} +9 *1 C u0 p0 c0 {7,D} {10,D} +10 C u0 p0 c0 {8,D} {9,D} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {3,S} 16 H u0 p0 c0 {7,S} 17 H u0 p0 c0 {8,S} 18 H u0 p0 c0 {8,S} -C10H9-27 +C4H7O2 multiplicity 2 -1 *1 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} -2 C u0 p0 c0 {3,S} {4,D} {6,S} -3 C u0 p0 c0 {2,S} {5,D} {7,S} -4 C u0 p0 c0 {1,S} {2,D} {12,S} -5 C u0 p0 c0 {1,S} {3,D} {13,S} -6 C u0 p0 c0 {2,S} {8,D} {14,S} -7 C u0 p0 c0 {3,S} {9,D} {15,S} -8 C u0 p0 c0 {6,D} {9,S} {16,S} -9 C u0 p0 c0 {7,D} {8,S} {17,S} -10 *2 C u1 p0 c0 {1,S} {18,S} {19,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {4,S} +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 O u0 p2 c0 {2,D} +4 *3 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +5 *1 C u0 p0 c0 {4,S} {6,S} {12,S} {13,S} +6 *2 O u1 p2 c0 {5,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +C10H8-18 +1 C u0 p0 c0 {2,B} {3,B} {5,S} +2 C u0 p0 c0 {1,B} {4,B} {9,S} +3 C u0 p0 c0 {1,B} {7,B} {12,S} +4 C u0 p0 c0 {2,B} {6,B} {11,S} +5 C u0 p0 c0 {1,S} {8,D} {13,S} +6 C u0 p0 c0 {4,B} {7,B} {14,S} +7 C u0 p0 c0 {3,B} {6,B} {15,S} +8 C u0 p0 c0 {5,D} {16,S} {17,S} +9 *1 C u0 p0 c0 {2,S} {10,T} +10 *2 C u0 p0 c0 {9,T} {18,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {8,S} 18 H u0 p0 c0 {10,S} -19 H u0 p0 c0 {10,S} -C10H8-22 -1 C u0 p0 c0 {2,S} {4,D} {6,S} -2 C u0 p0 c0 {1,S} {5,D} {7,S} -3 *1 C u0 p0 c0 {4,S} {5,S} {10,D} -4 C u0 p0 c0 {1,D} {3,S} {11,S} -5 C u0 p0 c0 {2,D} {3,S} {12,S} -6 C u0 p0 c0 {1,S} {8,D} {13,S} -7 C u0 p0 c0 {2,S} {9,D} {14,S} -8 C u0 p0 c0 {6,D} {9,S} {15,S} -9 C u0 p0 c0 {7,D} {8,S} {16,S} -10 *2 C u0 p0 c0 {3,D} {17,S} {18,S} +C10H8-19 +1 C u0 p0 c0 {2,B} {3,S} {6,B} +2 C u0 p0 c0 {1,B} {4,B} {5,S} +3 *2 C u0 p0 c0 {1,S} {7,S} {10,D} +4 C u0 p0 c0 {2,B} {8,B} {11,S} +5 C u0 p0 c0 {2,S} {7,D} {14,S} +6 C u0 p0 c0 {1,B} {9,B} {15,S} +7 C u0 p0 c0 {3,S} {5,D} {16,S} +8 C u0 p0 c0 {4,B} {9,B} {12,S} +9 C u0 p0 c0 {6,B} {8,B} {13,S} +10 *1 C u0 p0 c0 {3,D} {17,S} {18,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} 17 H u0 p0 c0 {10,S} 18 H u0 p0 c0 {10,S} -C10H9-28 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -2 C u0 p0 c0 {1,S} {3,B} {5,B} -3 C u0 p0 c0 {2,B} {6,S} {7,B} -4 *2 C u1 p0 c0 {1,S} {8,S} {13,S} -5 C u0 p0 c0 {2,B} {9,B} {15,S} -6 C u0 p0 c0 {3,S} {8,D} {16,S} -7 C u0 p0 c0 {3,B} {10,B} {17,S} -8 C u0 p0 c0 {4,S} {6,D} {14,S} -9 C u0 p0 c0 {5,B} {10,B} {18,S} -10 C u0 p0 c0 {7,B} {9,B} {19,S} -11 H u0 p0 c0 {1,S} -12 *3 H u0 p0 c0 {1,S} +C7H6-3 +1 C u0 p0 c0 {2,D} {7,D} +2 C u0 p0 c0 {1,D} {8,S} {9,S} +3 *2 C u0 p0 c0 {4,S} {5,D} {12,S} +4 C u0 p0 c0 {3,S} {6,D} {13,S} +5 *1 C u0 p0 c0 {3,D} {7,S} {10,S} +6 C u0 p0 c0 {4,D} {7,S} {11,S} +7 C u0 p0 c0 {1,D} {5,S} {6,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {8,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {10,S} -C10H8-23 -1 C u0 p0 c0 {2,B} {3,B} {4,B} -2 C u0 p0 c0 {1,B} {5,B} {6,B} -3 *1 C u0 p0 c0 {1,B} {7,B} {11,S} -4 C u0 p0 c0 {1,B} {9,B} {14,S} -5 C u0 p0 c0 {2,B} {8,B} {15,S} -6 C u0 p0 c0 {2,B} {10,B} {16,S} -7 *2 C u0 p0 c0 {3,B} {8,B} {12,S} -8 C u0 p0 c0 {5,B} {7,B} {13,S} -9 C u0 p0 c0 {4,B} {10,B} {17,S} -10 C u0 p0 c0 {6,B} {9,B} {18,S} -11 H u0 p0 c0 {3,S} +C7H6-2 +1 *2 C u0 p0 c0 {2,T} {8,S} +2 *1 C u0 p0 c0 {1,T} {6,S} +3 C u0 p0 c0 {4,S} {5,D} {10,S} +4 C u0 p0 c0 {3,S} {6,D} {9,S} +5 C u0 p0 c0 {3,D} {7,S} {11,S} +6 C u0 p0 c0 {2,S} {4,D} {7,S} +7 C u0 p0 c0 {5,S} {6,S} {12,S} {13,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {7,S} -13 H u0 p0 c0 {8,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {10,S} +13 H u0 p0 c0 {7,S} -C10H9-29 +C7H9-6 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} -2 *2 C u1 p0 c0 {1,S} {5,S} {6,S} -3 C u0 p0 c0 {4,S} {5,D} {7,S} -4 C u0 p0 c0 {3,S} {6,D} {8,S} -5 C u0 p0 c0 {2,S} {3,D} {14,S} -6 C u0 p0 c0 {2,S} {4,D} {16,S} -7 C u0 p0 c0 {3,S} {9,D} {15,S} -8 C u0 p0 c0 {4,S} {10,D} {18,S} -9 C u0 p0 c0 {7,D} {10,S} {17,S} -10 C u0 p0 c0 {8,D} {9,S} {19,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 *3 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {10,S} - -C10H8-24 -1 C u0 p0 c0 {2,S} {4,D} {6,S} -2 C u0 p0 c0 {1,S} {5,D} {7,S} -3 *2 C u0 p0 c0 {4,S} {5,S} {10,D} -4 C u0 p0 c0 {1,D} {3,S} {11,S} -5 C u0 p0 c0 {2,D} {3,S} {13,S} -6 C u0 p0 c0 {1,S} {8,D} {12,S} -7 C u0 p0 c0 {2,S} {9,D} {15,S} -8 C u0 p0 c0 {6,D} {9,S} {14,S} -9 C u0 p0 c0 {7,D} {8,S} {16,S} -10 *1 C u0 p0 c0 {3,D} {17,S} {18,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {8,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 *2 C u1 p0 c0 {1,S} {4,S} {5,S} +4 C u0 p0 c0 {3,S} {6,D} {14,S} +5 C u0 p0 c0 {3,S} {7,D} {16,S} +6 C u0 p0 c0 {4,D} {7,S} {13,S} +7 C u0 p0 c0 {5,D} {6,S} {15,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {10,S} -18 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {5,S} -C10H9-30 +C6H9 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} -2 *2 C u0 p0 c0 {1,S} {4,B} {6,B} -3 C u0 p0 c0 {1,S} {5,S} {10,D} -4 C u0 p0 c0 {2,B} {5,S} {7,B} -5 C u1 p0 c0 {3,S} {4,S} {13,S} -6 C u0 p0 c0 {2,B} {8,B} {14,S} -7 C u0 p0 c0 {4,B} {9,B} {15,S} -8 C u0 p0 c0 {6,B} {9,B} {16,S} -9 C u0 p0 c0 {7,B} {8,B} {17,S} -10 C u0 p0 c0 {3,D} {18,S} {19,S} -11 H u0 p0 c0 {1,S} -12 *3 H u0 p0 c0 {1,S} +1 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {5,D} +3 C u0 p0 c0 {1,S} {6,D} {9,S} +4 *2 C u1 p0 c0 {2,S} {10,S} {11,S} +5 C u0 p0 c0 {2,D} {12,S} {13,S} +6 C u0 p0 c0 {3,D} {14,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {10,S} -19 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {6,S} -C10H8-25 -1 *2 C u0 p0 c0 {2,S} {4,D} {6,S} -2 C u0 p0 c0 {1,S} {5,D} {7,S} -3 C u0 p0 c0 {4,S} {5,S} {10,D} -4 *1 C u0 p0 c0 {1,D} {3,S} {11,S} -5 C u0 p0 c0 {2,D} {3,S} {12,S} -6 C u0 p0 c0 {1,S} {8,D} {13,S} -7 C u0 p0 c0 {2,S} {9,D} {14,S} -8 C u0 p0 c0 {6,D} {9,S} {15,S} -9 C u0 p0 c0 {7,D} {8,S} {16,S} -10 C u0 p0 c0 {3,D} {17,S} {18,S} +C6H8 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,S} {6,D} +4 *2 C u0 p0 c0 {2,S} {5,D} {11,S} +5 *1 C u0 p0 c0 {3,S} {4,D} {12,S} +6 C u0 p0 c0 {3,D} {13,S} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {10,S} -18 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {6,S} -C10H9-31 +C7H9-7 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} -2 C u0 p0 c0 {1,S} {3,B} {6,B} -3 C u0 p0 c0 {2,B} {4,S} {7,B} -4 C u0 p0 c0 {3,S} {5,S} {10,D} -5 *2 C u1 p0 c0 {1,S} {4,S} {13,S} -6 C u0 p0 c0 {2,B} {9,B} {16,S} -7 C u0 p0 c0 {3,B} {8,B} {14,S} -8 C u0 p0 c0 {7,B} {9,B} {15,S} -9 C u0 p0 c0 {6,B} {8,B} {17,S} -10 C u0 p0 c0 {4,D} {18,S} {19,S} -11 H u0 p0 c0 {1,S} -12 *3 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {10,S} -19 H u0 p0 c0 {10,S} - -C10H8-26 -1 C u0 p0 c0 {2,B} {3,S} {6,B} -2 C u0 p0 c0 {1,B} {5,S} {7,B} -3 C u0 p0 c0 {1,S} {4,S} {10,D} -4 *2 C u0 p0 c0 {3,S} {5,D} {11,S} -5 *1 C u0 p0 c0 {2,S} {4,D} {12,S} -6 C u0 p0 c0 {1,B} {8,B} {13,S} -7 C u0 p0 c0 {2,B} {9,B} {15,S} -8 C u0 p0 c0 {6,B} {9,B} {14,S} -9 C u0 p0 c0 {7,B} {8,B} {16,S} -10 C u0 p0 c0 {3,D} {17,S} {18,S} -11 H u0 p0 c0 {4,S} +1 *1 C u0 p0 c0 {3,S} {4,S} {6,S} {8,S} +2 C u0 p0 c0 {3,S} {5,S} {9,S} {10,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {11,S} +4 C u0 p0 c0 {1,S} {5,D} {13,S} +5 C u0 p0 c0 {2,S} {4,D} {12,S} +6 *3 C u0 p0 c0 {1,S} {7,D} {14,S} +7 C u0 p0 c0 {6,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {10,S} -18 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {7,S} -C10H10-16 -multiplicity 3 -1 *1 C u0 p0 c0 {3,S} {4,S} {6,S} {11,S} -2 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} -3 *2 C u1 p0 c0 {1,S} {2,S} {7,S} -4 C u0 p0 c0 {1,S} {5,S} {10,D} -5 C u1 p0 c0 {2,S} {4,S} {14,S} -6 C u0 p0 c0 {1,S} {8,D} {15,S} -7 C u0 p0 c0 {3,S} {9,D} {17,S} -8 C u0 p0 c0 {6,D} {9,S} {16,S} -9 C u0 p0 c0 {7,D} {8,S} {18,S} -10 C u0 p0 c0 {4,D} {19,S} {20,S} -11 *3 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {10,S} -20 H u0 p0 c0 {10,S} +C6H7 +multiplicity 2 +1 *3 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 *1 C u0 p0 c0 {1,S} {4,D} {12,S} +4 *2 C u1 p0 c0 {2,S} {3,D} +5 C u0 p0 c0 {1,S} {6,T} +6 C u0 p0 c0 {5,T} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} -C10H9-32 +C6H6 +1 *2 C u0 p0 c0 {2,S} {3,S} {6,D} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {2,D} {5,S} {7,S} +5 C u0 p0 c0 {3,D} {4,S} {9,S} +6 *1 C u0 p0 c0 {1,D} {11,S} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} + +C6H5 multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} -2 *2 C u0 p0 c0 {1,S} {3,B} {6,B} -3 *1 C u0 p0 c0 {2,B} {4,S} {7,B} -4 C u0 p0 c0 {3,S} {5,S} {10,D} -5 C u1 p0 c0 {1,S} {4,S} {13,S} -6 C u0 p0 c0 {2,B} {9,B} {16,S} -7 C u0 p0 c0 {3,B} {8,B} {14,S} -8 C u0 p0 c0 {7,B} {9,B} {15,S} -9 C u0 p0 c0 {6,B} {8,B} {17,S} -10 C u0 p0 c0 {4,D} {18,S} {19,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {10,S} -19 H u0 p0 c0 {10,S} +1 C u0 p0 c0 {2,B} {3,B} {8,S} +2 C u0 p0 c0 {1,B} {4,B} {7,S} +3 C u0 p0 c0 {1,B} {5,B} {9,S} +4 C u0 p0 c0 {2,B} {6,B} {10,S} +5 C u0 p0 c0 {3,B} {6,B} {11,S} +6 *3 C u1 p0 c0 {4,B} {5,B} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} -C8H5 +C7H7-2 multiplicity 2 -1 C u0 p0 c0 {3,B} {6,B} {7,S} -2 C u0 p0 c0 {3,B} {4,B} {10,S} -3 C u0 p0 c0 {1,B} {2,B} {11,S} -4 C u0 p0 c0 {2,B} {5,B} {9,S} -5 C u0 p0 c0 {4,B} {6,B} {12,S} -6 *3 C u1 p0 c0 {1,B} {5,B} -7 C u0 p0 c0 {1,S} {8,T} -8 C u0 p0 c0 {7,T} {13,S} +1 *2 C u1 p0 c0 {2,S} {3,S} {6,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {2,D} {5,S} {9,S} +5 C u0 p0 c0 {3,D} {4,S} {10,S} +6 *1 C u0 p0 c0 {1,S} {7,D} {12,S} +7 C u0 p0 c0 {6,D} {13,S} {14,S} +8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {8,S} +12 *3 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} -C10H7 +C7H9-9 multiplicity 2 -1 *3 C u0 p0 c0 {2,B} {3,B} {7,S} -2 C u0 p0 c0 {1,B} {4,B} {8,S} -3 C u0 p0 c0 {1,B} {6,B} {14,S} -4 C u0 p0 c0 {2,B} {5,B} {13,S} -5 C u0 p0 c0 {4,B} {6,B} {12,S} -6 C u0 p0 c0 {3,B} {5,B} {11,S} -7 *1 C u0 p0 c0 {1,S} {9,D} {15,S} -8 C u0 p0 c0 {2,S} {10,T} -9 *2 C u1 p0 c0 {7,D} {16,S} -10 C u0 p0 c0 {8,T} {17,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {5,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 *2 C u1 p0 c0 {1,S} {5,S} {12,S} +4 C u0 p0 c0 {1,S} {6,D} {13,S} +5 C u0 p0 c0 {3,S} {7,D} {15,S} +6 C u0 p0 c0 {4,D} {7,S} {16,S} +7 C u0 p0 c0 {5,D} {6,S} {14,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} -C10H6 -1 C u0 p0 c0 {2,B} {3,B} {8,S} -2 C u0 p0 c0 {1,B} {4,B} {7,S} -3 C u0 p0 c0 {1,B} {5,B} {11,S} -4 C u0 p0 c0 {2,B} {6,B} {14,S} -5 C u0 p0 c0 {3,B} {6,B} {12,S} -6 C u0 p0 c0 {4,B} {5,B} {13,S} -7 *1 C u0 p0 c0 {2,S} {9,T} -8 C u0 p0 c0 {1,S} {10,T} -9 *2 C u0 p0 c0 {7,T} {15,S} -10 C u0 p0 c0 {8,T} {16,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {9,S} -16 H u0 p0 c0 {10,S} +C3H4-3 +1 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} -C10H7-2 +C3H4-2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,T} +3 *1 C u0 p0 c0 {2,T} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} + +C3H4-4 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,T} +3 *2 C u0 p0 c0 {2,T} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} + +C7H13_2 multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {7,S} -2 C u0 p0 c0 {1,B} {4,B} {8,S} -3 C u0 p0 c0 {1,B} {6,B} {14,S} -4 C u0 p0 c0 {2,B} {5,B} {11,S} -5 C u0 p0 c0 {4,B} {6,B} {12,S} -6 C u0 p0 c0 {3,B} {5,B} {13,S} -7 *1 C u0 p0 c0 {1,S} {9,D} {15,S} -8 C u0 p0 c0 {2,S} {10,T} -9 *2 C u1 p0 c0 {7,D} {16,S} -10 C u0 p0 c0 {8,T} {17,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {3,S} -15 *3 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {10,S} +1 C u0 p0 c0 {2,D} {8,S} {9,S} +2 C u0 p0 c0 {1,D} {6,S} {13,S} +3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +4 *2 C u1 p0 c0 {3,S} {7,S} {17,S} +5 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} +6 *3 C u0 p0 c0 {2,S} {7,S} {18,S} {19,S} +7 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} C10H6-2 1 C u0 p0 c0 {2,B} {3,B} {4,S} @@ -5701,26 +5620,6 @@ C10H6-2 15 H u0 p0 c0 {3,S} 16 H u0 p0 c0 {8,S} -C10H7-3 -multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {4,B} -2 C u0 p0 c0 {1,B} {5,B} {10,B} -3 C u0 p0 c0 {1,B} {7,B} {15,S} -4 C u0 p0 c0 {1,B} {8,B} {11,S} -5 C u0 p0 c0 {2,B} {6,B} {12,S} -6 C u0 p0 c0 {5,B} {7,B} {13,S} -7 C u0 p0 c0 {3,B} {6,B} {14,S} -8 C u0 p0 c0 {4,B} {9,B} {16,S} -9 *1 C u0 p0 c0 {8,B} {10,B} {17,S} -10 *2 C u1 p0 c0 {2,B} {9,B} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {8,S} -17 *3 H u0 p0 c0 {9,S} - C10H6-3 1 C u0 p0 c0 {2,B} {3,B} {4,S} 2 C u0 p0 c0 {1,B} {5,B} {9,S} @@ -5739,25 +5638,27 @@ C10H6-3 15 H u0 p0 c0 {3,S} 16 H u0 p0 c0 {8,S} -C10H7-4 -multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {5,B} -2 C u0 p0 c0 {1,B} {4,B} {8,B} -3 C u0 p0 c0 {1,B} {7,B} {15,S} -4 C u0 p0 c0 {2,B} {6,B} {12,S} -5 C u0 p0 c0 {1,B} {9,B} {11,S} -6 C u0 p0 c0 {4,B} {7,B} {13,S} -7 C u0 p0 c0 {3,B} {6,B} {14,S} -8 *1 C u0 p0 c0 {2,B} {10,B} {17,S} -9 C u0 p0 c0 {5,B} {10,B} {16,S} -10 *2 C u1 p0 c0 {8,B} {9,B} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {9,S} -17 *3 H u0 p0 c0 {8,S} +N2 +1 *1 N u0 p1 c0 {2,T} +2 *2 N u0 p1 c0 {1,T} + +C10H6-6 +1 C u0 p0 c0 {2,B} {3,S} {4,B} +2 C u0 p0 c0 {1,B} {5,B} {9,S} +3 C u0 p0 c0 {1,S} {8,D} {10,S} +4 C u0 p0 c0 {1,B} {6,B} {11,S} +5 C u0 p0 c0 {2,B} {7,B} {14,S} +6 C u0 p0 c0 {4,B} {7,B} {12,S} +7 C u0 p0 c0 {5,B} {6,B} {13,S} +8 C u0 p0 c0 {3,D} {15,S} {16,S} +9 *1 C u0 p0 c0 {2,S} {10,T} +10 *2 C u0 p0 c0 {3,S} {9,T} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} C10H6-4 1 C u0 p0 c0 {2,B} {3,B} {7,S} @@ -5777,26 +5678,6 @@ C10H6-4 15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {8,S} -C10H7-5 -multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {5,B} -2 C u0 p0 c0 {1,B} {4,B} {8,B} -3 C u0 p0 c0 {1,B} {7,B} {11,S} -4 C u0 p0 c0 {2,B} {6,B} {12,S} -5 C u0 p0 c0 {1,B} {9,B} {15,S} -6 C u0 p0 c0 {4,B} {7,B} {13,S} -7 C u0 p0 c0 {3,B} {6,B} {14,S} -8 C u0 p0 c0 {2,B} {10,B} {16,S} -9 *1 C u0 p0 c0 {5,B} {10,B} {17,S} -10 *2 C u1 p0 c0 {8,B} {9,B} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {8,S} -17 *3 H u0 p0 c0 {9,S} - C10H6-5 1 C u0 p0 c0 {3,D} {4,S} {6,S} 2 C u0 p0 c0 {3,S} {5,S} {8,D} @@ -5815,160 +5696,181 @@ C10H6-5 15 H u0 p0 c0 {8,S} 16 H u0 p0 c0 {8,S} -C10H7-6 +C10H9-5 multiplicity 2 -1 C u0 p0 c0 {3,B} {4,S} {6,B} -2 C u0 p0 c0 {3,S} {5,S} {9,D} -3 C u0 p0 c0 {1,B} {2,S} {10,B} -4 C u0 p0 c0 {1,S} {5,D} {11,S} -5 C u0 p0 c0 {2,S} {4,D} {12,S} -6 C u0 p0 c0 {1,B} {7,B} {13,S} -7 C u0 p0 c0 {6,B} {8,B} {14,S} -8 *1 C u0 p0 c0 {7,B} {10,B} {15,S} -9 C u0 p0 c0 {2,D} {16,S} {17,S} -10 *2 C u1 p0 c0 {3,B} {8,B} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 *3 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {9,S} +1 *1 C u0 p0 c0 {2,S} {8,S} {11,S} {12,S} +2 *3 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {6,B} {17,S} +4 C u0 p0 c0 {2,B} {7,B} {18,S} +5 C u0 p0 c0 {6,B} {7,B} {16,S} +6 C u0 p0 c0 {3,B} {5,B} {14,S} +7 C u0 p0 c0 {4,B} {5,B} {15,S} +8 *2 C u1 p0 c0 {1,S} {9,S} {13,S} +9 C u0 p0 c0 {8,S} {10,T} +10 C u0 p0 c0 {9,T} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {10,S} -C10H6-6 -1 C u0 p0 c0 {2,B} {3,S} {4,B} -2 C u0 p0 c0 {1,B} {5,B} {9,S} -3 C u0 p0 c0 {1,S} {8,D} {10,S} -4 C u0 p0 c0 {1,B} {6,B} {11,S} -5 C u0 p0 c0 {2,B} {7,B} {14,S} -6 C u0 p0 c0 {4,B} {7,B} {12,S} -7 C u0 p0 c0 {5,B} {6,B} {13,S} -8 C u0 p0 c0 {3,D} {15,S} {16,S} -9 *1 C u0 p0 c0 {2,S} {10,T} -10 *2 C u0 p0 c0 {3,S} {9,T} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {8,S} +C10H9-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,D} +3 C u0 p0 c0 {1,S} {7,D} {12,S} +4 *2 C u1 p0 c0 {1,S} {8,S} {13,S} +5 C u0 p0 c0 {2,S} {9,D} {16,S} +6 C u0 p0 c0 {2,D} {10,S} {17,S} +7 C u0 p0 c0 {3,D} {9,S} {14,S} +8 C u0 p0 c0 {4,S} {10,D} {18,S} +9 C u0 p0 c0 {5,D} {7,S} {15,S} +10 C u0 p0 c0 {6,S} {8,D} {19,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {10,S} -C10H7-7 +C10H9-7 multiplicity 2 -1 C u0 p0 c0 {2,B} {3,S} {4,B} -2 C u0 p0 c0 {1,B} {5,B} {8,S} -3 C u0 p0 c0 {1,S} {9,D} {10,S} -4 C u0 p0 c0 {1,B} {6,B} {11,S} -5 C u0 p0 c0 {2,B} {7,B} {14,S} -6 C u0 p0 c0 {4,B} {7,B} {12,S} -7 C u0 p0 c0 {5,B} {6,B} {13,S} -8 *1 C u0 p0 c0 {2,S} {10,D} {15,S} -9 C u0 p0 c0 {3,D} {16,S} {17,S} -10 *2 C u1 p0 c0 {3,S} {8,D} -11 H u0 p0 c0 {4,S} +1 *3 C u0 p0 c0 {2,S} {3,B} {4,B} +2 *1 C u0 p0 c0 {1,S} {8,S} {10,D} +3 C u0 p0 c0 {1,B} {6,B} {15,S} +4 C u0 p0 c0 {1,B} {7,B} {16,S} +5 C u0 p0 c0 {6,B} {7,B} {14,S} +6 C u0 p0 c0 {3,B} {5,B} {12,S} +7 C u0 p0 c0 {4,B} {5,B} {13,S} +8 C u0 p0 c0 {2,S} {9,D} {11,S} +9 C u0 p0 c0 {8,D} {17,S} {18,S} +10 *2 C u1 p0 c0 {2,D} {19,S} +11 H u0 p0 c0 {8,S} 12 H u0 p0 c0 {6,S} 13 H u0 p0 c0 {7,S} 14 H u0 p0 c0 {5,S} -15 *3 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} 17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} -C8H7-2 +C10H9-6 multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {7,S} -2 C u0 p0 c0 {1,B} {6,B} {11,S} -3 C u0 p0 c0 {1,B} {4,B} {12,S} -4 C u0 p0 c0 {3,B} {5,B} {13,S} -5 C u0 p0 c0 {4,B} {6,B} {10,S} -6 C u0 p0 c0 {2,B} {5,B} {9,S} -7 C u0 p0 c0 {1,S} {8,D} {14,S} -8 *3 C u1 p0 c0 {7,D} {15,S} -9 H u0 p0 c0 {6,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {8,S} +1 *1 C u0 p0 c0 {2,S} {8,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {6,B} {14,S} +5 C u0 p0 c0 {3,B} {7,B} {15,S} +6 C u0 p0 c0 {4,B} {7,B} {16,S} +7 C u0 p0 c0 {5,B} {6,B} {17,S} +8 *2 C u1 p0 c0 {1,S} {9,S} {18,S} +9 C u0 p0 c0 {8,S} {10,T} +10 C u0 p0 c0 {9,T} {19,S} +11 H u0 p0 c0 {1,S} +12 *3 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {10,S} -C10H9-33 +C10H9-3 multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {4,S} -2 C u0 p0 c0 {1,B} {7,B} {13,S} -3 C u0 p0 c0 {1,B} {5,B} {14,S} -4 C u0 p0 c0 {1,S} {8,D} {16,S} -5 C u0 p0 c0 {3,B} {6,B} {15,S} -6 C u0 p0 c0 {5,B} {7,B} {12,S} -7 C u0 p0 c0 {2,B} {6,B} {11,S} -8 *3 C u0 p0 c0 {4,D} {9,S} {17,S} -9 *1 C u0 p0 c0 {8,S} {10,D} {18,S} -10 *2 C u1 p0 c0 {9,D} {19,S} -11 H u0 p0 c0 {7,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {4,S} +1 *1 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {3,D} {4,S} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 *2 C u1 p0 c0 {1,S} {2,S} {13,S} +5 C u0 p0 c0 {1,S} {6,D} {14,S} +6 C u0 p0 c0 {2,S} {5,D} {15,S} +7 C u0 p0 c0 {3,S} {9,D} {16,S} +8 C u0 p0 c0 {3,S} {10,D} {17,S} +9 C u0 p0 c0 {7,D} {10,S} {18,S} +10 C u0 p0 c0 {8,D} {9,S} {19,S} +11 H u0 p0 c0 {1,S} +12 *3 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} 17 H u0 p0 c0 {8,S} 18 H u0 p0 c0 {9,S} 19 H u0 p0 c0 {10,S} -C8H7-3 +C10H9-2 multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {7,S} -2 C u0 p0 c0 {1,B} {4,B} {9,S} -3 C u0 p0 c0 {1,B} {5,B} {10,S} -4 C u0 p0 c0 {2,B} {6,B} {11,S} -5 C u0 p0 c0 {3,B} {6,B} {12,S} -6 C u0 p0 c0 {4,B} {5,B} {13,S} -7 *1 C u0 p0 c0 {1,S} {8,D} {14,S} -8 *2 C u1 p0 c0 {7,D} {15,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 *3 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {8,S} +1 *1 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,D} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 *2 C u1 p0 c0 {1,S} {8,S} {13,S} +5 C u0 p0 c0 {2,S} {8,D} {14,S} +6 C u0 p0 c0 {3,S} {9,D} {15,S} +7 C u0 p0 c0 {3,S} {10,D} {16,S} +8 C u0 p0 c0 {4,S} {5,D} {17,S} +9 C u0 p0 c0 {6,D} {10,S} {18,S} +10 C u0 p0 c0 {7,D} {9,S} {19,S} +11 H u0 p0 c0 {1,S} +12 *3 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} -C8H7-4 +C10H9-9 multiplicity 2 -1 *3 C u0 p0 c0 {2,B} {3,B} {7,S} +1 C u0 p0 c0 {2,B} {3,B} {4,S} 2 C u0 p0 c0 {1,B} {5,B} {12,S} 3 C u0 p0 c0 {1,B} {6,B} {13,S} -4 C u0 p0 c0 {5,B} {6,B} {11,S} -5 C u0 p0 c0 {2,B} {4,B} {9,S} -6 C u0 p0 c0 {3,B} {4,B} {10,S} -7 *1 C u0 p0 c0 {1,S} {8,D} {14,S} -8 *2 C u1 p0 c0 {7,D} {15,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {6,S} +4 C u0 p0 c0 {1,S} {8,D} {11,S} +5 C u0 p0 c0 {2,B} {7,B} {14,S} +6 C u0 p0 c0 {3,B} {7,B} {15,S} +7 C u0 p0 c0 {5,B} {6,B} {16,S} +8 C u0 p0 c0 {4,D} {9,S} {17,S} +9 *1 C u0 p0 c0 {8,S} {10,D} {18,S} +10 *2 C u1 p0 c0 {9,D} {19,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 *3 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} -C9H9-19 +C10H9-8 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} -2 *3 C u0 p0 c0 {1,S} {8,S} {11,S} {12,S} -3 *2 C u1 p0 c0 {1,S} {5,S} {13,S} -4 C u0 p0 c0 {1,S} {6,D} {14,S} -5 C u0 p0 c0 {3,S} {7,D} {15,S} -6 C u0 p0 c0 {4,D} {7,S} {17,S} -7 C u0 p0 c0 {5,D} {6,S} {16,S} -8 C u0 p0 c0 {2,S} {9,T} -9 C u0 p0 c0 {8,T} {18,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {6,S} +1 *3 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {5,B} {14,S} +3 C u0 p0 c0 {1,B} {6,B} {15,S} +4 C u0 p0 c0 {5,B} {6,B} {13,S} +5 C u0 p0 c0 {2,B} {4,B} {11,S} +6 C u0 p0 c0 {3,B} {4,B} {12,S} +7 *1 C u0 p0 c0 {1,S} {10,D} {17,S} +8 C u0 p0 c0 {9,D} {10,S} {16,S} +9 C u0 p0 c0 {8,D} {18,S} {19,S} +10 *2 C u1 p0 c0 {7,D} {8,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {7,S} 18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} C3H3-2 multiplicity 2 @@ -5979,67 +5881,47 @@ multiplicity 2 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {3,S} -C9H9-20 +C6H9-11 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} -2 *2 C u1 p0 c0 {1,S} {5,S} {11,S} -3 C u0 p0 c0 {1,S} {6,D} {12,S} -4 *3 C u0 p0 c0 {1,S} {9,D} {16,S} -5 C u0 p0 c0 {2,S} {7,D} {13,S} -6 C u0 p0 c0 {3,D} {7,S} {15,S} -7 C u0 p0 c0 {5,D} {6,S} {14,S} -8 C u0 p0 c0 {9,D} {17,S} {18,S} -9 C u0 p0 c0 {4,D} {8,D} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 *3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 *2 C u1 p0 c0 {1,S} {6,S} {14,S} +5 C u0 p0 c0 {2,S} {6,D} {13,S} +6 C u0 p0 c0 {4,S} {5,D} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} - -OH -multiplicity 2 -1 *3 O u1 p2 c0 {2,S} -2 H u0 p0 c0 {1,S} -HNCN +C6H9-10 multiplicity 2 -1 *2 N u0 p1 c0 {2,D} {4,S} -2 *1 C u0 p0 c0 {1,D} {3,D} -3 N u1 p1 c0 {2,D} -4 H u0 p0 c0 {1,S} - -NCOHNH -multiplicity 3 -1 *2 N u1 p1 c0 {2,S} {3,S} -2 H u0 p0 c0 {1,S} -3 *1 C u0 p0 c0 {1,S} {4,S} {5,D} -4 *3 O u0 p2 c0 {3,S} {6,S} -5 N u1 p1 c0 {3,D} -6 H u0 p0 c0 {4,S} - -N2 -1 *1 N u0 p1 c0 {2,T} -2 *2 N u0 p1 c0 {1,T} +1 *1 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {3,S} {5,D} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 *3 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} -NNH +HO2 multiplicity 2 -1 *2 N u1 p1 c0 {2,D} -2 *1 N u0 p1 c0 {1,D} {3,S} -3 *3 H u0 p0 c0 {2,S} - -HNO -1 *1 N u0 p1 c0 {2,D} {3,S} -2 *2 O u0 p2 c0 {1,D} -3 H u0 p0 c0 {1,S} - -SO2 -1 *2 S u0 p1 c0 {2,D} {3,D} -2 *1 O u0 p2 c0 {1,D} -3 O u0 p2 c0 {1,D} +1 O u0 p2 c0 {2,S} {3,S} +2 *3 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} HOSO multiplicity 2 @@ -6048,302 +5930,421 @@ multiplicity 2 3 O u0 p2 c0 {2,D} 4 H u0 p0 c0 {1,S} -C2H2O-2 -1 *1 C u0 p0 c0 {2,D} {3,S} {4,S} -2 *2 C u0 p0 c0 {1,D} {5,D} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 O u0 p2 c0 {2,D} - -C2H3O +C7H9-21 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *2 C u1 p0 c0 {1,S} {6,D} -3 *3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 O u0 p2 c0 {2,D} +1 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,D} +3 C u0 p0 c0 {2,S} {6,D} {11,S} +4 *1 C u0 p0 c0 {2,S} {7,D} {12,S} +5 C u0 p0 c0 {2,D} {15,S} {16,S} +6 C u0 p0 c0 {3,D} {13,S} {14,S} +7 *2 C u1 p0 c0 {1,S} {4,D} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} -C2H3O-2 +C7H9-20 multiplicity 2 -1 *2 C u1 p0 c0 {2,S} {5,S} {6,S} -2 *1 C u0 p0 c0 {1,S} {3,D} {4,S} -3 O u0 p2 c0 {2,D} -4 *3 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {4,S} {6,D} +4 C u0 p0 c0 {3,S} {5,S} {7,D} +5 *2 C u1 p0 c0 {2,S} {4,S} {12,S} +6 C u0 p0 c0 {3,D} {15,S} {16,S} +7 C u0 p0 c0 {4,D} {13,S} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 *3 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} -C2H3O-3 +C7H9-23 multiplicity 2 -1 *2 O u1 p2 c0 {3,S} -2 C u0 p0 c0 {3,D} {4,S} {5,S} -3 *1 C u0 p0 c0 {1,S} {2,D} {6,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 *3 H u0 p0 c0 {3,S} - -C2H2O-3 -1 *2 O u0 p2 c0 {2,D} -2 *1 C u0 p0 c0 {1,D} {3,D} -3 C u0 p0 c0 {2,D} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} +1 *1 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {2,S} {4,D} {6,S} +4 *2 C u0 p0 c0 {1,S} {3,D} {13,S} +5 C u0 p0 c0 {1,S} {7,D} {14,S} +6 C u1 p0 c0 {3,S} {7,S} {15,S} +7 C u0 p0 c0 {5,D} {6,S} {16,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} -C4H2 -1 *1 C u0 p0 c0 {3,T} {5,S} -2 C u0 p0 c0 {4,T} {6,S} -3 *2 C u0 p0 c0 {1,T} {4,S} -4 C u0 p0 c0 {2,T} {3,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} +C7H9-22 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {5,S} +4 C u0 p0 c0 {1,S} {6,S} {7,D} +5 C u0 p0 c0 {3,S} {6,D} {14,S} +6 C u0 p0 c0 {4,S} {5,D} {13,S} +7 C u0 p0 c0 {4,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 *3 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} -C4H3 +C7H9-25 multiplicity 2 -1 C u0 p0 c0 {2,T} {5,S} -2 C u0 p0 c0 {1,T} {3,S} -3 *2 C u1 p0 c0 {2,S} {4,D} -4 *1 C u0 p0 c0 {3,D} {6,S} {7,S} -5 H u0 p0 c0 {1,S} -6 *3 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {4,S} +1 *1 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {2,S} {6,D} {7,S} +4 *2 C u1 p0 c0 {1,S} {6,S} {13,S} +5 C u0 p0 c0 {1,S} {7,D} {14,S} +6 C u0 p0 c0 {3,D} {4,S} {15,S} +7 C u0 p0 c0 {3,S} {5,D} {16,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} -C4H2-2 -1 *2 C u0 p0 c0 {3,T} {5,S} -2 C u0 p0 c0 {4,T} {6,S} -3 *1 C u0 p0 c0 {1,T} {4,S} -4 C u0 p0 c0 {2,T} {3,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} +C7H9-24 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {1,S} {6,D} {13,S} +5 C u0 p0 c0 {3,D} {7,S} {15,S} +6 C u0 p0 c0 {4,D} {7,S} {16,S} +7 C u1 p0 c0 {5,S} {6,S} {14,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} -C4H3-2 +C7H9-27 multiplicity 2 -1 C u0 p0 c0 {3,T} {5,S} -2 *2 C u1 p0 c0 {4,D} {6,S} -3 C u0 p0 c0 {1,T} {4,S} -4 *1 C u0 p0 c0 {2,D} {3,S} {7,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 *3 H u0 p0 c0 {4,S} +1 *1 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {5,S} +4 C u0 p0 c0 {1,S} {6,D} {13,S} +5 C u0 p0 c0 {3,S} {7,D} {16,S} +6 C u0 p0 c0 {4,D} {7,S} {14,S} +7 C u0 p0 c0 {5,D} {6,S} {15,S} +8 H u0 p0 c0 {1,S} +9 *3 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} -C4H4-5 -1 *2 C u0 p0 c0 {2,S} {3,S} {4,D} -2 C u0 p0 c0 {1,S} {3,D} {5,S} -3 C u0 p0 c0 {1,S} {2,D} {6,S} -4 *1 C u0 p0 c0 {1,D} {7,S} {8,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} +C7H9-26 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {5,D} {12,S} +4 *2 C u0 p0 c0 {1,S} {6,D} {13,S} +5 C u0 p0 c0 {3,D} {7,S} {15,S} +6 C u0 p0 c0 {4,D} {7,S} {16,S} +7 C u1 p0 c0 {5,S} {6,S} {14,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} -C4H5-3 +C7H9-29 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {4,S} -3 C u0 p0 c0 {2,S} {4,D} {8,S} -4 C u0 p0 c0 {2,S} {3,D} {9,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} +1 C u0 p0 c0 {2,D} {3,S} {8,S} +2 C u0 p0 c0 {1,D} {5,S} {9,S} +3 *2 C u1 p0 c0 {1,S} {7,S} {11,S} +4 C u0 p0 c0 {5,D} {7,S} {10,S} +5 C u0 p0 c0 {2,S} {4,D} {6,S} +6 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +7 *1 C u0 p0 c0 {3,S} {4,S} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 *3 H u0 p0 c0 {7,S} -C4H4-6 -1 C u0 p0 c0 {2,S} {3,S} {4,D} -2 *1 C u0 p0 c0 {1,S} {3,D} {5,S} -3 *2 C u0 p0 c0 {1,S} {2,D} {6,S} -4 C u0 p0 c0 {1,D} {7,S} {8,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} +C7H9-28 +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {9,S} +2 C u0 p0 c0 {1,D} {4,S} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 *2 C u1 p0 c0 {2,S} {7,S} {11,S} +5 C u0 p0 c0 {3,D} {6,S} {7,S} +6 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +7 *1 C u0 p0 c0 {4,S} {5,S} {15,S} {16,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 *3 H u0 p0 c0 {7,S} -C4H5-4 +C4H3 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {3,S} {4,D} -3 *2 C u1 p0 c0 {1,S} {2,S} {7,S} -4 C u0 p0 c0 {2,D} {8,S} {9,S} +1 C u0 p0 c0 {2,T} {5,S} +2 C u0 p0 c0 {1,T} {3,S} +3 *2 C u1 p0 c0 {2,S} {4,D} +4 *1 C u0 p0 c0 {3,D} {6,S} {7,S} 5 H u0 p0 c0 {1,S} -6 *3 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} +6 *3 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} -C4H4-7 -1 C u0 p0 c0 {3,D} {5,S} {6,S} -2 C u0 p0 c0 {4,D} {7,S} {8,S} -3 *1 C u0 p0 c0 {1,D} {4,D} -4 *2 C u0 p0 c0 {2,D} {3,D} +C4H2 +1 *1 C u0 p0 c0 {3,T} {5,S} +2 C u0 p0 c0 {4,T} {6,S} +3 *2 C u0 p0 c0 {1,T} {4,S} +4 C u0 p0 c0 {2,T} {3,S} 5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} - -C4H5-5 -multiplicity 2 -1 *1 C u0 p0 c0 {2,D} {4,S} {5,S} -2 C u0 p0 c0 {1,D} {6,S} {7,S} -3 C u0 p0 c0 {4,D} {8,S} {9,S} -4 *2 C u1 p0 c0 {1,S} {3,D} -5 *3 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -C4H5-6 +C4H5 multiplicity 2 1 C u0 p0 c0 {2,D} {4,S} {5,S} 2 C u0 p0 c0 {1,D} {6,S} {7,S} -3 *1 C u0 p0 c0 {4,D} {8,S} {9,S} -4 *2 C u1 p0 c0 {1,S} {3,D} +3 C u0 p0 c0 {4,D} {8,S} {9,S} +4 *3 C u1 p0 c0 {1,S} {3,D} 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} -9 *3 H u0 p0 c0 {3,S} - -C4H5-7 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,D} {5,S} -2 *1 C u0 p0 c0 {1,S} {4,D} {6,S} -3 C u0 p0 c0 {1,D} {7,S} {8,S} -4 *2 C u1 p0 c0 {2,D} {9,S} -5 H u0 p0 c0 {1,S} -6 *3 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} -C4H5-8 -multiplicity 2 -1 *3 C u0 p0 c0 {2,S} {3,D} {5,S} -2 *1 C u0 p0 c0 {1,S} {4,D} {6,S} -3 C u0 p0 c0 {1,D} {7,S} {8,S} -4 *2 C u1 p0 c0 {2,D} {9,S} +C4H4 +1 *2 C u0 p0 c0 {2,D} {3,S} {5,S} +2 *1 C u0 p0 c0 {1,D} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {3,T} {8,S} 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} -C4H5-9 +C4H7 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *2 C u1 p0 c0 {1,S} {3,S} {8,S} -3 C u0 p0 c0 {2,S} {4,T} -4 C u0 p0 c0 {3,T} {9,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {4,S} +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 *3 C u1 p0 c0 {2,S} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} -C4H4-8 -1 *1 C u0 p0 c0 {3,D} {5,S} {6,S} -2 C u0 p0 c0 {4,D} {7,S} {8,S} -3 *2 C u0 p0 c0 {1,D} {4,D} -4 C u0 p0 c0 {2,D} {3,D} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} +C4H6 +1 *2 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 *1 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} -C4H5-10 +C7H11-4 multiplicity 2 -1 *1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {4,D} {8,S} {9,S} -3 *2 C u1 p0 c0 {1,S} {4,D} -4 C u0 p0 c0 {2,D} {3,D} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 *3 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {5,S} {6,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +5 *2 C u1 p0 c0 {1,S} {2,S} {3,S} +6 C u0 p0 c0 {1,S} {4,S} {7,D} +7 C u0 p0 c0 {2,S} {6,D} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 *3 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {7,S} -C4H5-11 +C7H11-5 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 *2 C u1 p0 c0 {1,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {4,T} -4 C u0 p0 c0 {3,T} {9,S} -5 H u0 p0 c0 {1,S} -6 *3 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {4,S} +1 *3 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {15,S} {16,S} +6 C u0 p0 c0 {7,D} {17,S} {18,S} +7 *2 C u1 p0 c0 {2,S} {6,D} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} -C3H5O-2 +C7H9-4 multiplicity 2 -1 O u0 p2 c0 {2,D} -2 *2 C u1 p0 c0 {1,D} {4,S} -3 *3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -4 *1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} +1 C u0 p0 c0 {3,S} {4,S} {6,S} {8,S} +2 *1 C u0 p0 c0 {3,S} {5,S} {9,S} {10,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {11,S} +4 C u0 p0 c0 {1,S} {5,D} {12,S} +5 C u0 p0 c0 {2,S} {4,D} {14,S} +6 C u0 p0 c0 {1,S} {7,D} {13,S} +7 C u0 p0 c0 {6,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 *3 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} -C3H5O-3 +C7H9-5 multiplicity 2 -1 O u0 p2 c0 {3,D} -2 *2 C u1 p0 c0 {3,S} {5,S} {6,S} -3 *1 C u0 p0 c0 {1,D} {2,S} {4,S} -4 *3 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {3,D} {6,S} {13,S} +6 C u0 p0 c0 {4,D} {5,S} {14,S} +7 *2 C u1 p0 c0 {2,S} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} -C3H5O-4 -multiplicity 2 -1 *3 O u0 p2 c0 {3,S} {5,S} -2 *2 C u1 p0 c0 {3,D} {4,S} -3 *1 C u0 p0 c0 {1,S} {2,D} {6,S} -4 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} +C7H9-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {3,D} {6,S} {13,S} +6 C u0 p0 c0 {4,D} {5,S} {14,S} +7 *2 C u1 p0 c0 {2,S} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 *3 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} -C3H5O-5 +C7H9-3 multiplicity 2 -1 *3 O u0 p2 c0 {3,S} {6,S} -2 *2 C u1 p0 c0 {3,D} {5,S} -3 *1 C u0 p0 c0 {1,S} {2,D} {4,S} -4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {6,D} {11,S} +4 C u0 p0 c0 {1,S} {7,D} {12,S} +5 *2 C u1 p0 c0 {2,S} {6,S} {13,S} +6 C u0 p0 c0 {3,D} {5,S} {14,S} +7 C u0 p0 c0 {4,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 *3 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} -C3H5O-6 +C7H11-2 multiplicity 2 -1 *3 O u0 p2 c0 {4,S} {5,S} -2 *2 C u1 p0 c0 {3,D} {4,S} -3 C u0 p0 c0 {2,D} {6,S} {7,S} -4 *1 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} +1 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {5,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +6 C u0 p0 c0 {2,S} {3,S} {7,D} +7 C u0 p0 c0 {6,D} {17,S} {18,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 *3 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} -C3H5O-7 +C7H11-3 multiplicity 2 -1 *3 O u0 p2 c0 {4,S} {5,S} -2 *2 C u1 p0 c0 {4,S} {6,S} {7,S} -3 C u0 p0 c0 {4,D} {8,S} {9,S} -4 *1 C u0 p0 c0 {1,S} {2,S} {3,D} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} +1 *3 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {7,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {2,S} {6,D} +5 *1 C u0 p0 c0 {1,S} {7,D} {16,S} +6 C u0 p0 c0 {4,D} {17,S} {18,S} +7 *2 C u1 p0 c0 {3,S} {5,D} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} C7H7-4 multiplicity 2 @@ -6362,21 +6363,6 @@ multiplicity 2 13 H u0 p0 c0 {7,S} 14 H u0 p0 c0 {7,S} -C7H6-2 -1 *2 C u0 p0 c0 {2,T} {8,S} -2 *1 C u0 p0 c0 {1,T} {6,S} -3 C u0 p0 c0 {4,S} {5,D} {10,S} -4 C u0 p0 c0 {3,S} {6,D} {9,S} -5 C u0 p0 c0 {3,D} {7,S} {11,S} -6 C u0 p0 c0 {2,S} {4,D} {7,S} -7 C u0 p0 c0 {5,S} {6,S} {12,S} {13,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {7,S} -13 H u0 p0 c0 {7,S} - C7H7-5 multiplicity 2 1 C u0 p0 c0 {2,D} {6,D} @@ -6394,90 +6380,83 @@ multiplicity 2 13 H u0 p0 c0 {7,S} 14 *3 H u0 p0 c0 {7,S} -C7H6-3 -1 C u0 p0 c0 {2,D} {7,D} -2 C u0 p0 c0 {1,D} {8,S} {9,S} -3 *2 C u0 p0 c0 {4,S} {5,D} {12,S} -4 C u0 p0 c0 {3,S} {6,D} {13,S} -5 *1 C u0 p0 c0 {3,D} {7,S} {10,S} -6 C u0 p0 c0 {4,D} {7,S} {11,S} -7 C u0 p0 c0 {1,D} {5,S} {6,S} -8 H u0 p0 c0 {2,S} +C7H9-8 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {5,D} {12,S} +4 *2 C u1 p0 c0 {1,S} {6,S} {13,S} +5 C u0 p0 c0 {3,D} {7,S} {14,S} +6 C u0 p0 c0 {4,S} {7,D} {15,S} +7 C u0 p0 c0 {5,S} {6,D} {16,S} +8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} -C7H8-14 -1 *2 C u0 p0 c0 {2,B} {4,B} {9,S} -2 C u0 p0 c0 {1,B} {3,B} {10,S} -3 C u0 p0 c0 {2,B} {5,B} {11,S} -4 *1 C u0 p0 c0 {1,B} {6,B} {8,S} -5 C u0 p0 c0 {3,B} {6,B} {12,S} -6 C u0 p0 c0 {4,B} {5,B} {7,S} -7 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} +C7H7-3 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {8,S} +3 C u0 p0 c0 {1,B} {6,B} {12,S} +4 C u0 p0 c0 {2,B} {5,B} {9,S} +5 C u0 p0 c0 {4,B} {6,B} {10,S} +6 C u0 p0 c0 {3,B} {5,B} {11,S} +7 *3 C u1 p0 c0 {1,S} {13,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {7,S} 14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {7,S} -C7H9-28 -multiplicity 2 -1 C u0 p0 c0 {2,D} {3,S} {9,S} -2 C u0 p0 c0 {1,D} {4,S} {8,S} -3 C u0 p0 c0 {1,S} {5,D} {10,S} -4 *2 C u1 p0 c0 {2,S} {7,S} {11,S} -5 C u0 p0 c0 {3,D} {6,S} {7,S} -6 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} -7 *1 C u0 p0 c0 {4,S} {5,S} {15,S} {16,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {1,S} +butene1_2 +1 *2 C u0 p0 c0 {2,D} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,D} {4,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 *3 H u0 p0 c0 {7,S} - -C7H8-15 -1 *1 C u0 p0 c0 {2,B} {4,B} {9,S} -2 *2 C u0 p0 c0 {1,B} {3,B} {10,S} -3 C u0 p0 c0 {2,B} {5,B} {11,S} -4 C u0 p0 c0 {1,B} {6,B} {8,S} -5 C u0 p0 c0 {3,B} {6,B} {12,S} -6 C u0 p0 c0 {4,B} {5,B} {7,S} -7 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {4,S} -C7H9-29 -multiplicity 2 -1 C u0 p0 c0 {2,D} {3,S} {8,S} -2 C u0 p0 c0 {1,D} {5,S} {9,S} -3 *2 C u1 p0 c0 {1,S} {7,S} {11,S} -4 C u0 p0 c0 {5,D} {7,S} {10,S} -5 C u0 p0 c0 {2,S} {4,D} {6,S} -6 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} -7 *1 C u0 p0 c0 {3,S} {4,S} {15,S} {16,S} -8 H u0 p0 c0 {1,S} +C8H6-2 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {9,S} +3 C u0 p0 c0 {1,B} {6,B} {13,S} +4 C u0 p0 c0 {2,B} {5,B} {10,S} +5 C u0 p0 c0 {4,B} {6,B} {11,S} +6 C u0 p0 c0 {3,B} {5,B} {12,S} +7 *2 C u0 p0 c0 {1,S} {8,T} +8 *1 C u0 p0 c0 {7,T} {14,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 *3 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {8,S} + +butene1_1 +1 *1 C u0 p0 c0 {2,D} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,D} {4,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} diff --git a/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py b/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py index ed53557ec1..fa93fcac0d 100644 --- a/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py +++ b/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py @@ -20,13 +20,14 @@ Tmax = (493, 'K'), ), reference = Article( - authors = [u"Garcia Dominguez, J.A.", u"Trotman-Dickenson, A.F."], - title = u'The reactions of alkyl radicals. Part IX. The addition of methyl, ethyl, isopropyl, and t-butyl radicals to acetylene and the isomerization of alkenyl radicals', - journal = u"J. Chem. Soc.", - pages = u"""940-944""", - year = u"1962", - url = u"http://kinetics.nist.gov/kinetics/Detail?id=1962GAR/TRO940-944:1", + authors = ["'Garcia Dominguez, J.A.'", "'Trotman-Dickenson, A.F.'"], + title = 'The reactions of alkyl radicals. Part IX. The addition of methyl, ethyl, isopropyl, and t-butyl radicals to acetylene and the isomerization of alkenyl radicals', + journal = "'J. Chem. Soc.'", + pages = """'940-944'""", + year = "'1962'", + url = "'http://kinetics.nist.gov/kinetics/Detail?id=1962GAR/TRO940-944:1'", ), + rank = 10, longDesc = u""" Dominguez et al. Data derived from fitting to a complex mechanism. @@ -49,14 +50,15 @@ T0 = (1, 'K'), ), reference = Article( - authors = [u"J. W. Allen", u"C. F. Goldsmith", u"W. H. Green"], - title = u'Automatic Estimation of Pressure-Dependent Rate Coefficients', - journal = u"Phys. Chem. Chem. Phys.", - volume = u"???", - pages = u"""???-???""", - year = u"2011 (accepted)", + authors = ["'J. W. Allen'", "'C. F. Goldsmith'", "'W. H. Green'"], + title = 'Automatic Estimation of Pressure-Dependent Rate Coefficients', + journal = "'Phys. Chem. Chem. Phys.'", + volume = "'???'", + pages = """'???-???'""", + year = "'2011 (accepted)'", ), referenceType = "theory", + rank = 10, shortDesc = u"""CFG VTST calculations at RQCISD(T)/CBS//B3LYP/6-311++G(d,p) level""", longDesc = u""" @@ -77,6 +79,7 @@ T0 = (1, 'K'), ), referenceType = "theory", + rank = 10, shortDesc = u"""nyee TST calculations at CBS-QB3 level with hindered rotors level""", longDesc = u""" @@ -100,13 +103,14 @@ Tmax = (2500, 'K'), ), reference = Article( - authors = [u"Wang, K.", u"Villano, S.M.", u"Dean, A.M."], - title = u'Reactions of allylic radicals that impact molecular weight growth kinetics', - journal = u"PCCP", - pages = u"""6255-6273""", - year = u"2015", - url = u"http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP05308G", + authors = ["'Wang, K.'", "'Villano, S.M.'", "'Dean, A.M.'"], + title = 'Reactions of allylic radicals that impact molecular weight growth kinetics', + journal = "'PCCP'", + pages = """'6255-6273'""", + year = "'2015'", + url = "'http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP05308G'", ), + rank = 10, longDesc = u""" Wang et al. Phys. Chem. Chem. Phys., 2015, 17, 6255--6273 @@ -128,13 +132,14 @@ Tmax = (2500, 'K'), ), reference = Article( - authors = [u"Wang, K.", u"Villano, S.M.", u"Dean, A.M."], - title = u'Reactions of allylic radicals that impact molecular weight growth kinetics', - journal = u"PCCP", - pages = u"""6255-6273""", - year = u"2015", - url = u"http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP05308G", + authors = ["'Wang, K.'", "'Villano, S.M.'", "'Dean, A.M.'"], + title = 'Reactions of allylic radicals that impact molecular weight growth kinetics', + journal = "'PCCP'", + pages = """'6255-6273'""", + year = "'2015'", + url = "'http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP05308G'", ), + rank = 10, longDesc = u""" Wang et al. Phys. Chem. Chem. Phys., 2015, 17, 6255--6273 @@ -156,13 +161,14 @@ Tmax = (2500, 'K'), ), reference = Article( - authors = [u"Wang, K.", u"Villano, S.M.", u"Dean, A.M."], - title = u'Reactions of allylic radicals that impact molecular weight growth kinetics', - journal = u"PCCP", - pages = u"""6255-6273""", - year = u"2015", - url = u"http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP05308G", + authors = ["'Wang, K.'", "'Villano, S.M.'", "'Dean, A.M.'"], + title = 'Reactions of allylic radicals that impact molecular weight growth kinetics', + journal = "'PCCP'", + pages = """'6255-6273'""", + year = "'2015'", + url = "'http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP05308G'", ), + rank = 10, longDesc = u""" Wang et al. Phys. Chem. Chem. Phys., 2015, 17, 6255--6273 @@ -184,13 +190,14 @@ Tmax = (2500, 'K'), ), reference = Article( - authors = [u"Wang, K.", u"Villano, S.M.", u"Dean, A.M."], - title = u'Reactions of allylic radicals that impact molecular weight growth kinetics', - journal = u"PCCP", - pages = u"""6255-6273""", - year = u"2015", - url = u"http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP05308G", + authors = ["'Wang, K.'", "'Villano, S.M.'", "'Dean, A.M.'"], + title = 'Reactions of allylic radicals that impact molecular weight growth kinetics', + journal = "'PCCP'", + pages = """'6255-6273'""", + year = "'2015'", + url = "'http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP05308G'", ), + rank = 10, longDesc = u""" Wang et al. Phys. Chem. Chem. Phys., 2015, 17, 6255--6273 @@ -212,13 +219,14 @@ Tmax = (2500, 'K'), ), reference = Article( - authors = [u"Wang, K.", u"Villano, S.M.", u"Dean, A.M."], - title = u'Reactions of allylic radicals that impact molecular weight growth kinetics', - journal = u"PCCP", - pages = u"""6255-6273""", - year = u"2015", - url = u"http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP05308G", + authors = ["'Wang, K.'", "'Villano, S.M.'", "'Dean, A.M.'"], + title = 'Reactions of allylic radicals that impact molecular weight growth kinetics', + journal = "'PCCP'", + pages = """'6255-6273'""", + year = "'2015'", + url = "'http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP05308G'", ), + rank = 10, longDesc = u""" Wang et al. Phys. Chem. Chem. Phys., 2015, 17, 6255--6273 @@ -240,13 +248,14 @@ Tmax = (2500, 'K'), ), reference = Article( - authors = [u"Wang, K.", u"Villano, S.M.", u"Dean, A.M."], - title = u'Reactions of allylic radicals that impact molecular weight growth kinetics', - journal = u"PCCP", - pages = u"""6255-6273""", - year = u"2015", - url = u"http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP05308G", + authors = ["'Wang, K.'", "'Villano, S.M.'", "'Dean, A.M.'"], + title = 'Reactions of allylic radicals that impact molecular weight growth kinetics', + journal = "'PCCP'", + pages = """'6255-6273'""", + year = "'2015'", + url = "'http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP05308G'", ), + rank = 10, longDesc = u""" Wang et al. Phys. Chem. Chem. Phys., 2015, 17, 6255--6273 @@ -265,7 +274,7 @@ Ea = (0.6, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -283,7 +292,7 @@ Ea = (2.4, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -301,7 +310,7 @@ Ea = (0.9, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -319,7 +328,7 @@ Ea = (1.3, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -332,7 +341,7 @@ label = "C7H9-5 <=> C2H4 + C5H5", degeneracy = 1.0, kinetics = Arrhenius(A=(1.87e+11, 's^-1'), n=0.68, Ea=(13.9, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -345,7 +354,7 @@ label = "C7H9-6 <=> C6H6 + CH3", degeneracy = 1.0, kinetics = Arrhenius(A=(1.06e+11, 's^-1'), n=1.15, Ea=(39.7, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -358,7 +367,7 @@ label = "C7H9-7 <=> C5H6 + C2H3", degeneracy = 1.0, kinetics = Arrhenius(A=(1.5e+12, 's^-1'), n=0.81, Ea=(33.6, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -371,7 +380,7 @@ label = "C7H9-8 <=> C6H6-2 + CH3", degeneracy = 1.0, kinetics = Arrhenius(A=(2.07e+11, 's^-1'), n=0.83, Ea=(22.8, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -384,7 +393,7 @@ label = "C7H9-9 <=> C7H8-5 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(1.03e+09, 's^-1'), n=1.36, Ea=(26.5, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -397,7 +406,7 @@ label = "C7H9-10 <=> C7H8-6 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(1.01e+09, 's^-1'), n=1.23, Ea=(28.3, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -410,7 +419,7 @@ label = "C7H9-11 <=> C7H8-7 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(4.47e+10, 's^-1'), n=1.17, Ea=(41.1, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -423,7 +432,7 @@ label = "C7H9-12 <=> C7H8-8 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(3.58e+10, 's^-1'), n=1.38, Ea=(48.4, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -436,7 +445,7 @@ label = "C7H9-13 <=> C5H6-2 + C2H3", degeneracy = 1.0, kinetics = Arrhenius(A=(1.89e+12, 's^-1'), n=0.87, Ea=(45, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -449,7 +458,7 @@ label = "C6H6-3 + CH3 <=> C7H9-14", degeneracy = 1.0, kinetics = Arrhenius(A=(263, 'cm^3/(mol*s)'), n=2.89, Ea=(6.1, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -462,7 +471,7 @@ label = "C7H9-15 <=> C7H8-9 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(4.47e+10, 's^-1'), n=1.17, Ea=(41.1, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -475,7 +484,7 @@ label = "C6H6-4 + CH3 <=> C7H9-16", degeneracy = 2.0, kinetics = Arrhenius(A=(2790, 'cm^3/(mol*s)'), n=2.91, Ea=(1.3, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -488,7 +497,7 @@ label = "C6H6-5 + CH3 <=> C7H9-17", degeneracy = 2.0, kinetics = Arrhenius(A=(2470, 'cm^3/(mol*s)'), n=2.88, Ea=(2, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -501,7 +510,7 @@ label = "C7H9-18 <=> C7H8-10 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(3.03e+10, 's^-1'), n=1.22, Ea=(40.9, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -519,17 +528,16 @@ Ea = (10.8, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 2, reference = Article( - authors = [u'da Silva, G.', u'Cole, J. A.', u'Bozzelli, J. W.'], - title = u'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', - journal = u'The Journal of Physical Chemistry A', - volume = u'114 (6)', - pages = u'2275-2283', - year = u'2010', + authors = ["'da Silva, G.'", "'Cole, J. A.'", "'Bozzelli, J. W.'"], + title = 'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', + journal = "'The Journal of Physical Chemistry A'", + volume = "'114 (6)'", + pages = """'2275-2283'""", + year = "'2010'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 4, longDesc = u""" G3SX//B3LYP/6-31G(2df,p) @@ -541,17 +549,16 @@ label = "C7H7-2 <=> C7H6 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(4.16e+10, 's^-1'), n=1.24, Ea=(65.98, 'kcal/mol'), T0=(1, 'K')), - rank = 2, reference = Article( - authors = [u'da Silva, G.', u'Cole, J. A.', u'Bozzelli, J. W.'], - title = u'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', - journal = u'The Journal of Physical Chemistry A', - volume = u'114 (6)', - pages = u'2275-2283', - year = u'2010', + authors = ["'da Silva, G.'", "'Cole, J. A.'", "'Bozzelli, J. W.'"], + title = 'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', + journal = "'The Journal of Physical Chemistry A'", + volume = "'114 (6)'", + pages = """'2275-2283'""", + year = "'2010'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 4, longDesc = u""" G3SX//B3LYP/6-31G(2df,p) @@ -563,17 +570,16 @@ label = "C3H4 + allyl <=> C6H9", degeneracy = 2.0, kinetics = Arrhenius(A=(42, 'cm^3/(mol*s)'), n=3.27, Ea=(11, 'kcal/mol'), T0=(1, 'K')), - rank = 2, reference = Article( - authors = [u'da Silva, G.', u'Cole, J. A.', u'Bozzelli, J. W.'], - title = u'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', - journal = u'The Journal of Physical Chemistry A', - volume = u'114 (6)', - pages = u'2275-2283', - year = u'2010', + authors = ["'da Silva, G.'", "'Cole, J. A.'", "'Bozzelli, J. W.'"], + title = 'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', + journal = "'The Journal of Physical Chemistry A'", + volume = "'114 (6)'", + pages = """'2275-2283'""", + year = "'2010'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 4, longDesc = u""" G3SX//B3LYP/6-31G(2df,p) @@ -585,7 +591,7 @@ label = "C6H9-2 <=> C6H8 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(7.93e+09, 's^-1'), n=1.27, Ea=(31, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C3""", longDesc = u""" @@ -598,7 +604,7 @@ label = "C3H4 + C4H7 <=> C7H11", degeneracy = 2.0, kinetics = Arrhenius(A=(18.6, 'cm^3/(mol*s)'), n=3, Ea=(9.5, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C3""", longDesc = u""" @@ -611,7 +617,7 @@ label = "C7H11-2 <=> C7H10 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(6.37e+08, 's^-1'), n=1.3, Ea=(29.5, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C3""", longDesc = u""" @@ -629,7 +635,7 @@ Ea = (12.3, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C3""", longDesc = u""" @@ -642,7 +648,7 @@ label = "C6H9-4 <=> C6H8-2 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(7.99e+10, 's^-1'), n=1, Ea=(32.7, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C3""", longDesc = u""" @@ -655,7 +661,7 @@ label = "C3H4-2 + C4H7 <=> C7H11-3", degeneracy = 2.0, kinetics = Arrhenius(A=(121, 'cm^3/(mol*s)'), n=2.9, Ea=(10.3, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C3""", longDesc = u""" @@ -668,7 +674,7 @@ label = "C7H11-4 <=> C7H10-2 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(2.77e+09, 's^-1'), n=1.4, Ea=(32, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C3""", longDesc = u""" @@ -681,7 +687,7 @@ label = "C3H4 + C4H5 <=> C7H9-19", degeneracy = 1.0, kinetics = Arrhenius(A=(128, 'cm^3/(mol*s)'), n=3.05, Ea=(7.4, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C3""", longDesc = u""" @@ -694,7 +700,7 @@ label = "C7H9-20 <=> C7H8-11 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(4e+10, 's^-1'), n=1.27, Ea=(44.7, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C3""", longDesc = u""" @@ -707,7 +713,7 @@ label = "C3H4-2 + C4H5 <=> C7H9-21", degeneracy = 1.0, kinetics = Arrhenius(A=(1900, 'cm^3/(mol*s)'), n=2.92, Ea=(8.5, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C3""", longDesc = u""" @@ -720,7 +726,7 @@ label = "C7H9-22 <=> C7H8-12 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(6.47e+10, 's^-1'), n=1.22, Ea=(45.7, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C3""", longDesc = u""" @@ -733,7 +739,7 @@ label = "C3H4-3 + allyl <=> C6H9-5", degeneracy = 4.0, kinetics = Arrhenius(A=(3960, 'cm^3/(mol*s)'), n=2.65, Ea=(11.6, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C3""", longDesc = u""" @@ -746,7 +752,7 @@ label = "C3H4-3 + C4H7 <=> C7H11-5", degeneracy = 4.0, kinetics = Arrhenius(A=(37, 'cm^3/(mol*s)'), n=2.89, Ea=(9.9, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C3""", longDesc = u""" @@ -764,7 +770,7 @@ Ea = (12.3, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C3""", longDesc = u""" @@ -777,7 +783,7 @@ label = "C5H7-2 <=> C5H6 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(4.19e+09, 's^-1'), n=1.37, Ea=(31.9, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C3""", longDesc = u""" @@ -795,7 +801,7 @@ Ea = (10.4, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C3""", longDesc = u""" @@ -808,7 +814,7 @@ label = "C3H4-2 + C3H3 <=> C6H7", degeneracy = 1.0, kinetics = Arrhenius(A=(7040, 'cm^3/(mol*s)'), n=2.87, Ea=(9.8, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C3""", longDesc = u""" @@ -821,7 +827,7 @@ label = "C3H4-4 + C3H3 <=> C6H7-2", degeneracy = 1.0, kinetics = Arrhenius(A=(285, 'cm^3/(mol*s)'), n=2.93, Ea=(11.1, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C3""", longDesc = u""" @@ -834,7 +840,7 @@ label = "C3H4-3 + C3H3 <=> C6H7-3", degeneracy = 2.0, kinetics = Arrhenius(A=(850, 'cm^3/(mol*s)'), n=2.81, Ea=(8.9, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C3""", longDesc = u""" @@ -847,7 +853,7 @@ label = "C5H6 + C5H5 <=> C10H11", degeneracy = 10.0, kinetics = Arrhenius(A=(288, 'cm^3/(mol*s)'), n=2.8, Ea=(8.7, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C10H11""", longDesc = u""" @@ -860,7 +866,7 @@ label = "C5H6-2 + C5H5 <=> C10H11-2", degeneracy = 10.0, kinetics = Arrhenius(A=(288, 'cm^3/(mol*s)'), n=2.74, Ea=(3.3, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C10H11""", longDesc = u""" @@ -878,7 +884,7 @@ Ea = (2.9, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C10H11""", longDesc = u""" @@ -891,7 +897,7 @@ label = "C10H11-4 <=> C6H6-2 + C4H5-2", degeneracy = 1.0, kinetics = Arrhenius(A=(7.14e+12, 's^-1'), n=0.52, Ea=(22.9, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C10H11""", longDesc = u""" @@ -909,7 +915,7 @@ Ea = (5.9, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C10H11""", longDesc = u""" @@ -922,7 +928,7 @@ label = "C9H8 + CH3 <=> C10H11-6", degeneracy = 1.0, kinetics = Arrhenius(A=(2480, 'cm^3/(mol*s)'), n=2.89, Ea=(-0.9, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C10H11""", longDesc = u""" @@ -935,7 +941,7 @@ label = "C10H11-7 <=> C10H10-3 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(1.49e+09, 's^-1'), n=1.41, Ea=(38.3, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C10H11""", longDesc = u""" @@ -953,7 +959,7 @@ Ea = (2.9, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C10H11""", longDesc = u""" @@ -971,7 +977,7 @@ Ea = (1.9, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C10H11""", longDesc = u""" @@ -984,7 +990,7 @@ label = "C10H11-10 <=> C9H8-2 + CH3", degeneracy = 1.0, kinetics = Arrhenius(A=(5.72e+10, 's^-1'), n=1.33, Ea=(51.9, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C10H11""", longDesc = u""" @@ -1002,7 +1008,7 @@ Ea = (1.4, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C10H11""", longDesc = u""" @@ -1020,7 +1026,7 @@ Ea = (1.4, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C10H11""", longDesc = u""" @@ -1038,7 +1044,7 @@ Ea = (1.4, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C10H11""", longDesc = u""" @@ -1056,7 +1062,7 @@ Ea = (4.7, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C10H11""", longDesc = u""" @@ -1074,17 +1080,16 @@ Ea = (-0.477, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 2, reference = Article( - authors = [u'Krasnoukhov, V. S.', u'Porfiriev, D. P.', u'Zavershinskiy, I. P.', u'Azyazov, V. N.', u'Mebel, A. M.'], - title = u'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', - journal = u'The Journal of Physical Chemistry A', - volume = u'121 (48)', - pages = u'9191-9200', - year = u'2017', + authors = ["'Krasnoukhov, V. S.'", "'Porfiriev, D. P.'", "'Zavershinskiy, I. P.'", "'Azyazov, V. N.'", "'Mebel, A. M.'"], + title = 'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', + journal = "'The Journal of Physical Chemistry A'", + volume = "'121 (48)'", + pages = """'9191-9200'""", + year = "'2017'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 4, longDesc = u""" CCSD(T)-F12/cc-pVTZ-f12//B2PLYPD3/aug-cc-pVDZ @@ -1101,17 +1106,16 @@ Ea = (3.519, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 2, reference = Article( - authors = [u'Krasnoukhov, V. S.', u'Porfiriev, D. P.', u'Zavershinskiy, I. P.', u'Azyazov, V. N.', u'Mebel, A. M.'], - title = u'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', - journal = u'The Journal of Physical Chemistry A', - volume = u'121 (48)', - pages = u'9191-9200', - year = u'2017', + authors = ["'Krasnoukhov, V. S.'", "'Porfiriev, D. P.'", "'Zavershinskiy, I. P.'", "'Azyazov, V. N.'", "'Mebel, A. M.'"], + title = 'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', + journal = "'The Journal of Physical Chemistry A'", + volume = "'121 (48)'", + pages = """'9191-9200'""", + year = "'2017'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 4, longDesc = u""" CCSD(T)-F12/cc-pVTZ-f12//B2PLYPD3/aug-cc-pVDZ @@ -1128,17 +1132,16 @@ Ea = (2.039, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 2, reference = Article( - authors = [u'Krasnoukhov, V. S.', u'Porfiriev, D. P.', u'Zavershinskiy, I. P.', u'Azyazov, V. N.', u'Mebel, A. M.'], - title = u'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', - journal = u'The Journal of Physical Chemistry A', - volume = u'121 (48)', - pages = u'9191-9200', - year = u'2017', + authors = ["'Krasnoukhov, V. S.'", "'Porfiriev, D. P.'", "'Zavershinskiy, I. P.'", "'Azyazov, V. N.'", "'Mebel, A. M.'"], + title = 'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', + journal = "'The Journal of Physical Chemistry A'", + volume = "'121 (48)'", + pages = """'9191-9200'""", + year = "'2017'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 4, longDesc = u""" CCSD(T)-F12/cc-pVTZ-f12//B2PLYPD3/aug-cc-pVDZ @@ -1155,17 +1158,16 @@ Ea = (2.244, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 2, reference = Article( - authors = [u'Krasnoukhov, V. S.', u'Porfiriev, D. P.', u'Zavershinskiy, I. P.', u'Azyazov, V. N.', u'Mebel, A. M.'], - title = u'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', - journal = u'The Journal of Physical Chemistry A', - volume = u'121 (48)', - pages = u'9191-9200', - year = u'2017', + authors = ["'Krasnoukhov, V. S.'", "'Porfiriev, D. P.'", "'Zavershinskiy, I. P.'", "'Azyazov, V. N.'", "'Mebel, A. M.'"], + title = 'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', + journal = "'The Journal of Physical Chemistry A'", + volume = "'121 (48)'", + pages = """'9191-9200'""", + year = "'2017'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 4, longDesc = u""" CCSD(T)-F12/cc-pVTZ-f12//B2PLYPD3/aug-cc-pVDZ @@ -1182,17 +1184,16 @@ Ea = (4.599, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 2, reference = Article( - authors = [u'Krasnoukhov, V. S.', u'Porfiriev, D. P.', u'Zavershinskiy, I. P.', u'Azyazov, V. N.', u'Mebel, A. M.'], - title = u'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', - journal = u'The Journal of Physical Chemistry A', - volume = u'121 (48)', - pages = u'9191-9200', - year = u'2017', + authors = ["'Krasnoukhov, V. S.'", "'Porfiriev, D. P.'", "'Zavershinskiy, I. P.'", "'Azyazov, V. N.'", "'Mebel, A. M.'"], + title = 'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', + journal = "'The Journal of Physical Chemistry A'", + volume = "'121 (48)'", + pages = """'9191-9200'""", + year = "'2017'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 4, longDesc = u""" CCSD(T)-F12/cc-pVTZ-f12//B2PLYPD3/aug-cc-pVDZ @@ -1209,7 +1210,7 @@ Ea = (0.1, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: naphthalene_H""", longDesc = u""" @@ -1227,7 +1228,7 @@ Ea = (0.3, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: naphthalene_H""", longDesc = u""" @@ -1245,7 +1246,7 @@ Ea = (0.3, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: naphthalene_H""", longDesc = u""" @@ -1258,7 +1259,7 @@ label = "C10H9-4 <=> C10H8-4 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(1.34e+08, 's^-1'), n=1.55, Ea=(15.3, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: naphthalene_H""", longDesc = u""" @@ -1276,7 +1277,7 @@ Ea = (3729, 'cal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: Ethylamine""", longDesc = u""" @@ -1289,7 +1290,7 @@ label = "C2H4 + NH2 <=> CH2CH2NH2", degeneracy = 2.0, kinetics = Arrhenius(A=(1228, 'cm^3/(mol*s)'), n=2.756, Ea=(1658, 'cal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: Ethylamine""", longDesc = u""" @@ -1307,7 +1308,7 @@ Ea = (2295, 'cal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: Ethylamine""", longDesc = u""" @@ -1325,7 +1326,7 @@ Ea = (15.4228, 'kJ/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction, kinetics calculated by Lawrence Lai""", longDesc = u""" @@ -1345,6 +1346,7 @@ T0 = (1, 'K'), comment = 'From 2012 Kislov', ), + rank = 10, longDesc = u""" Originally from reaction library: From 2012 Kislov @@ -1362,6 +1364,7 @@ T0 = (1, 'K'), comment = 'CBS-QB3', ), + rank = 10, longDesc = u""" Originally from reaction library: New_Phenyl_Propene_Pathway @@ -1379,7 +1382,7 @@ Ea = (25.4744, 'kJ/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction, kinetics calculated by Lawrence Lai""", longDesc = u""" @@ -1399,7 +1402,7 @@ Ea = (22.7647, 'kJ/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction, kinetics calculated by Lawrence Lai""", longDesc = u""" @@ -1419,7 +1422,7 @@ Ea = (18.8871, 'kJ/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction, kinetics calculated by Lawrence Lai""", longDesc = u""" @@ -1439,7 +1442,7 @@ Ea = (22.5731, 'kJ/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction, kinetics calculated by Lawrence Lai""", longDesc = u""" @@ -1459,7 +1462,7 @@ Ea = (26.7856, 'kJ/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction, kinetics calculated by Lawrence Lai""", longDesc = u""" @@ -1474,7 +1477,7 @@ label = "propene_1 + C6H5 <=> C9H11", degeneracy = 1.0, kinetics = Arrhenius(A=(3132, 'cm^3/(mol*s)'), n=2.668, Ea=(0.41, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", longDesc = u""" @@ -1492,7 +1495,7 @@ Ea = (2.279, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", longDesc = u""" @@ -1505,7 +1508,7 @@ label = "C9H11-4 <=> C9H10 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(7.532e+07, 's^-1'), n=1.831, Ea=(34.3, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", longDesc = u""" @@ -1518,7 +1521,7 @@ label = "C9H11-5 <=> C9H10-2 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(4.133e+08, 's^-1'), n=1.389, Ea=(34.424, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", longDesc = u""" @@ -1531,7 +1534,7 @@ label = "C9H11-6 <=> C8H8-2 + CH3", degeneracy = 1.0, kinetics = Arrhenius(A=(5.169e+10, 's^-1'), n=0.925, Ea=(28.785, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", longDesc = u""" @@ -1544,7 +1547,7 @@ label = "C9H11-7 <=> C9H10-3 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(1.145e+09, 's^-1'), n=1.255, Ea=(34.391, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", longDesc = u""" @@ -1557,7 +1560,7 @@ label = "C9H11-8 <=> C9H10-4 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(3.77e+08, 's^-1'), n=1.506, Ea=(35.156, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", longDesc = u""" @@ -1570,7 +1573,7 @@ label = "C9H11-9 <=> C9H10-5 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(4.595e+09, 's^-1'), n=1.097, Ea=(22.941, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", longDesc = u""" @@ -1583,7 +1586,7 @@ label = "C9H11-10 <=> C9H10-6 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(7.6e+09, 's^-1'), n=1.106, Ea=(25.978, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", longDesc = u""" @@ -1596,7 +1599,7 @@ label = "C9H11-1 <=> C8H8 + CH3", degeneracy = 1.0, kinetics = Arrhenius(A=(4.276e+11, 's^-1'), n=0.842, Ea=(35.998, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", longDesc = u""" @@ -1609,7 +1612,7 @@ label = "C9H11-11 <=> C9H10-7 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(3.757e+10, 's^-1'), n=1.083, Ea=(40.433, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", longDesc = u""" @@ -1622,7 +1625,7 @@ label = "C9H11-12 <=> C8H8-3 + CH3", degeneracy = 1.0, kinetics = Arrhenius(A=(1.37e+13, 's^-1'), n=0.61, Ea=(48.173, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", longDesc = u""" @@ -1635,7 +1638,7 @@ label = "C9H11-13 <=> C9H10-8 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(9.945e+09, 's^-1'), n=1.096, Ea=(26.664, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", longDesc = u""" @@ -1648,7 +1651,7 @@ label = "C9H11-14 <=> C9H10-9 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(4.086e+10, 's^-1'), n=0.921, Ea=(25.035, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", longDesc = u""" @@ -1661,7 +1664,7 @@ label = "C9H11-3 <=> C2H4 + C7H7-3", degeneracy = 1.0, kinetics = Arrhenius(A=(4.39e+09, 's^-1'), n=1.1, Ea=(22.881, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", longDesc = u""" @@ -1679,7 +1682,7 @@ Ea = (3.976, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: 2001_Tokmakov_H_Toluene_to_CH3_Benzene_high_P""", longDesc = u""" @@ -1692,7 +1695,7 @@ label = "C7H9-8 <=> C6H6-2 + CH3", degeneracy = 1.0, kinetics = Arrhenius(A=(5.831e+11, 's^-1'), n=0.669, Ea=(19.862, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: 2001_Tokmakov_H_Toluene_to_CH3_Benzene_high_P""", longDesc = u""" @@ -1710,7 +1713,7 @@ Ea = (0.42, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: 2015_Buras_C2H3_C4H6_highP""", longDesc = u""" @@ -1723,7 +1726,7 @@ label = "C6H9-7 <=> C6H8-3 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(2.29e+06, 's^-1'), n=2.017, Ea=(40.664, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: 2015_Buras_C2H3_C4H6_highP""", longDesc = u""" @@ -1736,7 +1739,7 @@ label = "C6H9-8 <=> C6H8-4 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(1.972e+07, 's^-1'), n=1.802, Ea=(32.304, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: 2015_Buras_C2H3_C4H6_highP""", longDesc = u""" @@ -1749,7 +1752,7 @@ label = "C6H9-9 <=> C6H8-5 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(7.487e+08, 's^-1'), n=1.395, Ea=(33.132, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: 2015_Buras_C2H3_C4H6_highP""", longDesc = u""" @@ -1762,7 +1765,7 @@ label = "C6H9-10 <=> C6H8-6 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(2.097e+09, 's^-1'), n=1.299, Ea=(33.394, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: 2015_Buras_C2H3_C4H6_highP""", longDesc = u""" @@ -1775,7 +1778,7 @@ label = "C6H9-11 <=> C5H6-2 + CH3", degeneracy = 1.0, kinetics = Arrhenius(A=(4.961e+11, 's^-1'), n=0.717, Ea=(38.962, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: 2015_Buras_C2H3_C4H6_highP""", longDesc = u""" @@ -1793,7 +1796,7 @@ Ea = (-0.282, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP""", longDesc = u""" @@ -1806,7 +1809,7 @@ label = "C10H9-6 <=> C10H8-5 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(1.456e+08, 's^-1'), n=1.511, Ea=(40.052, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP""", longDesc = u""" @@ -1824,7 +1827,7 @@ Ea = (4.297, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP""", longDesc = u""" @@ -1842,7 +1845,7 @@ Ea = (1.454, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP""", longDesc = u""" @@ -1855,7 +1858,7 @@ label = "C10H9-9 <=> C10H8-6 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(2.076e+12, 's^-1'), n=0.597, Ea=(36.928, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP""", longDesc = u""" @@ -1868,7 +1871,7 @@ label = "C10H9-10 <=> C10H8-7 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(2.394e+10, 's^-1'), n=1.133, Ea=(39.957, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP""", longDesc = u""" @@ -1881,7 +1884,7 @@ label = "C10H9-11 <=> C10H8-8 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(1.951e+13, 's^-1'), n=0.612, Ea=(49.045, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP""", longDesc = u""" @@ -1894,7 +1897,7 @@ label = "C4H4-4 + C6H5 <=> C10H9-12", degeneracy = 1.0, kinetics = Arrhenius(A=(1571, 'cm^3/(mol*s)'), n=2.63, Ea=(2.072, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP""", longDesc = u""" @@ -1912,7 +1915,7 @@ Ea = (4.518, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP""", longDesc = u""" @@ -1930,7 +1933,7 @@ Ea = (10.356, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP""", longDesc = u""" @@ -1948,7 +1951,7 @@ Ea = (3.968, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP""", longDesc = u""" @@ -1966,7 +1969,7 @@ Ea = (3.846, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP""", longDesc = u""" @@ -1984,7 +1987,7 @@ Ea = (5.344, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP""", longDesc = u""" @@ -2002,7 +2005,7 @@ Ea = (4.014, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP""", longDesc = u""" @@ -2020,7 +2023,7 @@ Ea = (6.797, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP""", longDesc = u""" @@ -2038,7 +2041,7 @@ Ea = (1.6, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C10H11""", longDesc = u""" @@ -2051,7 +2054,7 @@ label = "C9H8-3 + CH3 <=> C10H11-16", degeneracy = 1.0, kinetics = Arrhenius(A=(643, 'cm^3/(mol*s)'), n=2.8, Ea=(8.6, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: C10H11""", longDesc = u""" @@ -2064,7 +2067,7 @@ label = "C7H9-27 <=> C7H8-13 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(1.06e+10, 's^-1'), n=1.26, Ea=(28.1, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -2082,7 +2085,7 @@ Ea = (3.037, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", longDesc = u""" @@ -2100,7 +2103,7 @@ Ea = (6.093, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", longDesc = u""" @@ -2118,7 +2121,7 @@ Ea = (3.241, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", longDesc = u""" @@ -2131,7 +2134,7 @@ label = "C3H4-3 + C6H5 <=> C9H9-4", degeneracy = 2.0, kinetics = Arrhenius(A=(4578, 'cm^3/(mol*s)'), n=2.53, Ea=(1.932, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", longDesc = u""" @@ -2149,7 +2152,7 @@ Ea = (11.371, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", longDesc = u""" @@ -2167,7 +2170,7 @@ Ea = (4.985, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", longDesc = u""" @@ -2185,7 +2188,7 @@ Ea = (3.073, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", longDesc = u""" @@ -2203,7 +2206,7 @@ Ea = (-0.465, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", longDesc = u""" @@ -2221,7 +2224,7 @@ Ea = (7.429, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", longDesc = u""" @@ -2239,7 +2242,7 @@ Ea = (4.834, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", longDesc = u""" @@ -2257,7 +2260,7 @@ Ea = (3.163, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", longDesc = u""" @@ -2275,7 +2278,7 @@ Ea = (2.462, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", longDesc = u""" @@ -2293,7 +2296,7 @@ Ea = (2.425, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", longDesc = u""" @@ -2311,7 +2314,7 @@ Ea = (4.384, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", longDesc = u""" @@ -2329,7 +2332,7 @@ Ea = (3.143, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", longDesc = u""" @@ -2347,7 +2350,7 @@ Ea = (4.911, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", longDesc = u""" @@ -2365,7 +2368,7 @@ Ea = (11.733, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", longDesc = u""" @@ -2383,7 +2386,7 @@ Ea = (7.568, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP""", longDesc = u""" @@ -2401,7 +2404,7 @@ Ea = (4.69, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_Indene_CH3_highP""", longDesc = u""" @@ -2419,7 +2422,7 @@ Ea = (3.418, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_Indene_CH3_highP""", longDesc = u""" @@ -2437,7 +2440,7 @@ Ea = (8.195, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_Indene_CH3_highP""", longDesc = u""" @@ -2455,7 +2458,7 @@ Ea = (2.403, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_Indene_CH3_highP""", longDesc = u""" @@ -2473,7 +2476,7 @@ Ea = (5.867, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_Indene_CH3_highP""", longDesc = u""" @@ -2486,7 +2489,7 @@ label = "C4H6 + C6H5 <=> C10H11-22", degeneracy = 2.0, kinetics = Arrhenius(A=(813000, 'cm^3/(mol*s)'), n=2.56, Ea=(0, 'kJ/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2005_Ismail_C6H5_C4H6_highP""", longDesc = u""" @@ -2499,7 +2502,7 @@ label = "C4H6-2 + C6H5 <=> C10H11-23", degeneracy = 2.0, kinetics = Arrhenius(A=(47900, 'cm^3/(mol*s)'), n=2.65, Ea=(16.7, 'kJ/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2005_Ismail_C6H5_C4H6_highP""", longDesc = u""" @@ -2512,7 +2515,7 @@ label = "C10H11-24 <=> C10H10-14 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(6.61e+07, 's^-1'), n=2.11, Ea=(161.62, 'kJ/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2005_Ismail_C6H5_C4H6_highP""", longDesc = u""" @@ -2525,7 +2528,7 @@ label = "C10H11-14 <=> C10H10-9 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(1.38e+10, 's^-1'), n=1.25, Ea=(92.6, 'kJ/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2005_Ismail_C6H5_C4H6_highP""", longDesc = u""" @@ -2543,7 +2546,7 @@ Ea = (4.331, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", longDesc = u""" @@ -2556,7 +2559,7 @@ label = "C10H9-21 <=> C10H8-16 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(2.567e+11, 's^-1'), n=0.787, Ea=(28.205, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", longDesc = u""" @@ -2569,7 +2572,7 @@ label = "C10H9-22 <=> C10H8-17 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(1.191e+09, 's^-1'), n=1.264, Ea=(30.816, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", longDesc = u""" @@ -2582,7 +2585,7 @@ label = "C10H9-23 <=> C10H8-18 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(1.304e+10, 's^-1'), n=1.16, Ea=(37.552, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", longDesc = u""" @@ -2595,7 +2598,7 @@ label = "C10H9-24 <=> C10H8-19 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(2.05e+10, 's^-1'), n=1.329, Ea=(52.477, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", longDesc = u""" @@ -2608,7 +2611,7 @@ label = "C10H9-25 <=> C10H8-20 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(7.923e+11, 's^-1'), n=0.777, Ea=(40.274, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", longDesc = u""" @@ -2621,7 +2624,7 @@ label = "C10H9-26 <=> C10H8-21 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(4.568e+11, 's^-1'), n=0.972, Ea=(78.037, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", longDesc = u""" @@ -2634,7 +2637,7 @@ label = "C10H9-27 <=> C10H8-22 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(8.249e+08, 's^-1'), n=1.2, Ea=(27.426, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", longDesc = u""" @@ -2647,7 +2650,7 @@ label = "C10H9-28 <=> C10H8-23 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(1.956e+11, 's^-1'), n=0.789, Ea=(32.262, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", longDesc = u""" @@ -2660,7 +2663,7 @@ label = "C10H9-29 <=> C10H8-24 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(3.427e+09, 's^-1'), n=1.431, Ea=(66.532, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", longDesc = u""" @@ -2673,7 +2676,7 @@ label = "C10H9-30 <=> C10H8-25 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(1.893e+15, 's^-1'), n=-0.16, Ea=(65.494, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", longDesc = u""" @@ -2686,7 +2689,7 @@ label = "C10H9-31 <=> C10H8-26 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(1.234e+12, 's^-1'), n=0.766, Ea=(43.611, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", longDesc = u""" @@ -2699,7 +2702,7 @@ label = "C10H10-16 <=> C10H9-32 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(5.401e+11, 's^-1'), n=0.549, Ea=(19.678, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2012_Matsugi_C3H3_C7H7_highP""", longDesc = u""" @@ -2717,7 +2720,7 @@ Ea = (3.272, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H4C2H_C2H2_highP""", longDesc = u""" @@ -2735,7 +2738,7 @@ Ea = (6.896, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H4C2H_C2H2_highP""", longDesc = u""" @@ -2753,7 +2756,7 @@ Ea = (0.228, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H4C2H_C2H2_highP""", longDesc = u""" @@ -2771,7 +2774,7 @@ Ea = (0.436, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H4C2H_C2H2_highP""", longDesc = u""" @@ -2789,7 +2792,7 @@ Ea = (0.09, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H4C2H_C2H2_highP""", longDesc = u""" @@ -2807,7 +2810,7 @@ Ea = (-0.002, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H4C2H_C2H2_highP""", longDesc = u""" @@ -2825,7 +2828,7 @@ Ea = (-0.002, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H4C2H_C2H2_highP""", longDesc = u""" @@ -2838,7 +2841,7 @@ label = "C6H9-11 <=> C5H6-2 + CH3", degeneracy = 1.0, kinetics = Arrhenius(A=(9.89e+14, 's^-1'), n=0, Ea=(38.9, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: 2015_Wang_K_C6H9""", longDesc = u""" @@ -2851,7 +2854,7 @@ label = "C10H9-9 <=> C10H8-6 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(1.817e+11, 's^-1'), n=0.838, Ea=(38.356, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5C2H2_C2H2_highP""", longDesc = u""" @@ -2869,7 +2872,7 @@ Ea = (6.756, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5C2H2_C2H2_highP""", longDesc = u""" @@ -2882,7 +2885,7 @@ label = "C10H9-14 <=> C10H8-10 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(5.581e+10, 's^-1'), n=0.793, Ea=(14.523, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5C2H2_C2H2_highP""", longDesc = u""" @@ -2895,7 +2898,7 @@ label = "C8H7-3 <=> C8H6 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(3.323e+10, 's^-1'), n=1.103, Ea=(38.251, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C2H2_highP""", longDesc = u""" @@ -2913,7 +2916,7 @@ Ea = (3.448, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C2H2_highP""", longDesc = u""" @@ -2931,7 +2934,7 @@ Ea = (10.912, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: kislovB""", longDesc = u""" @@ -2944,7 +2947,7 @@ label = "C7H9-9 <=> C7H8-5 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(4.217e+10, 's^-1'), n=0.87, Ea=(25.199, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: kislovB""", longDesc = u""" @@ -2962,7 +2965,7 @@ Ea = (11.061, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: kislovB""", longDesc = u""" @@ -2975,7 +2978,7 @@ label = "C9H9-9 <=> C9H8-7 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(3.597e+10, 's^-1'), n=0.889, Ea=(20.893, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: kislovB""", longDesc = u""" @@ -2993,7 +2996,7 @@ Ea = (14.055, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: kislovB""", longDesc = u""" @@ -3011,7 +3014,7 @@ Ea = (16.396, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: kislovB""", longDesc = u""" @@ -3024,7 +3027,7 @@ label = "C9H9-6 <=> C9H8-4 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(4.591e+10, 's^-1'), n=0.886, Ea=(24.975, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: kislovB""", longDesc = u""" @@ -3035,8 +3038,15 @@ entry( index = 184, label = "SO2 + H <=> HOSO", - degeneracy = 2, - kinetics = Arrhenius(A=(2.37e+08, 'cm^3/(mol*s)'), n=1.63, Ea=(7339, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (1700, 'K')), + degeneracy = 2.0, + kinetics = Arrhenius( + A = (2.37e+08, 'cm^3/(mol*s)'), + n = 1.63, + Ea = (7339, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (1700, 'K'), + ), rank = 1, shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", longDesc = @@ -3055,11 +3065,18 @@ entry( index = 185, label = "N2 + H <=> NNH", - degeneracy = 2, - kinetics = Arrhenius(A=(7.6e+15, 'cm^3/(mol*s)'), n=-0.64, Ea=(15333, 'cal/mol'), T0=(1, 'K'), Tmin = (300, 'K'), Tmax = (25000, 'K')), - rank = 2, + degeneracy = 2.0, + kinetics = Arrhenius( + A = (7.6e+15, 'cm^3/(mol*s)'), + n = -0.64, + Ea = (15333, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (25000, 'K'), + ), + rank = 4, shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", - longDesc = + longDesc = u""" P.J.S.B. Caridade, S.P.J. Rodrigues, F. Sousa, A.J.C. Varandas, J. Phys. Chem. A ,2005, 109, 2356-2363, doi: 10.1021/jp045102g Fits to a total of 972 MRCI energies (based on the aug-cc-pVQZ basis set of Dunning27), scaled by the DMBE-SEC @@ -3068,6 +3085,7 @@ The sum-over-states rate was taken here. """, ) + entry( index = 186, label = "H + C2H2O-2 <=> C2H3O", @@ -3078,17 +3096,16 @@ Ea = (10992, 'J/mol'), T0 = (1, 'K'), ), - rank = 3, reference = Article( - authors = [u'Senosiain, J. P.', u'Klippenstein, S. J.', u'Miller, J. A.'], - title = u'Pathways and Rate Coefficients for the Decomposition of Vinoxy and Acetyl Radicals', - journal = u'The Journal of Physical Chemistry A', - volume = u'110 (17)', - pages = u'5772-5781', - year = u'2006', + authors = ["'Senosiain, J. P.'", "'Klippenstein, S. J.'", "'Miller, J. A.'"], + title = 'Pathways and Rate Coefficients for the Decomposition of Vinoxy and Acetyl Radicals', + journal = "'The Journal of Physical Chemistry A'", + volume = "'110 (17)'", + pages = """'5772-5781'""", + year = "'2006'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" RQCISD(T)/cc-pVinfZ //UQCISD/UB3LYP @@ -3105,17 +3122,16 @@ Ea = (25318, 'J/mol'), T0 = (1, 'K'), ), - rank = 3, reference = Article( - authors = [u'Senosiain, J. P.', u'Klippenstein, S. J.', u'Miller, J. A.'], - title = u'Pathways and Rate Coefficients for the Decomposition of Vinoxy and Acetyl Radicals', - journal = u'The Journal of Physical Chemistry A', - volume = u'110 (17)', - pages = u'5772-5781', - year = u'2006', + authors = ["'Senosiain, J. P.'", "'Klippenstein, S. J.'", "'Miller, J. A.'"], + title = 'Pathways and Rate Coefficients for the Decomposition of Vinoxy and Acetyl Radicals', + journal = "'The Journal of Physical Chemistry A'", + volume = "'110 (17)'", + pages = """'5772-5781'""", + year = "'2006'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" RQCISD(T)/cc-pVinfZ //UQCISD/UB3LYP @@ -3127,17 +3143,16 @@ label = "C2H3O-3 <=> C2H2O-3 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(1.43e+15, 's^-1'), n=-0.15, Ea=(190834, 'J/mol'), T0=(1, 'K')), - rank = 3, reference = Article( - authors = [u'Senosiain, J. P.', u'Klippenstein, S. J.', u'Miller, J. A.'], - title = u'Pathways and Rate Coefficients for the Decomposition of Vinoxy and Acetyl Radicals', - journal = u'The Journal of Physical Chemistry A', - volume = u'110 (17)', - pages = u'5772-5781', - year = u'2006', + authors = ["'Senosiain, J. P.'", "'Klippenstein, S. J.'", "'Miller, J. A.'"], + title = 'Pathways and Rate Coefficients for the Decomposition of Vinoxy and Acetyl Radicals', + journal = "'The Journal of Physical Chemistry A'", + volume = "'110 (17)'", + pages = """'5772-5781'""", + year = "'2006'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" RQCISD(T)/cc-pVinfZ //UQCISD/UB3LYP @@ -3154,21 +3169,20 @@ Ea = (1.672, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, reference = Article( - authors = [u'Klippenstein, S. J.', u'Miller, J. A.'], - title = u'The Addition of Hydrogen Atoms to Diacetylene and the Heats of Formation of i-C4H3 and n-C4H3', - journal = u'The Journal of Physical Chemistry A', - volume = u'109 (19)', - pages = u'4285-4295', - year = u'2005', + authors = ["'Klippenstein, S. J.'", "'Miller, J. A.'"], + title = 'The Addition of Hydrogen Atoms to Diacetylene and the Heats of Formation of i-C4H3 and n-C4H3', + journal = "'The Journal of Physical Chemistry A'", + volume = "'109 (19)'", + pages = """'4285-4295'""", + year = "'2005'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" The restricted QCISD(T)/inf barrier heights//B3LYP/6-311++G(d,p) -These QCISD(T) calculations employed the correlation-consistent, polarized-valence, triple-ú (cc-pvtz) and quadruple-ú (cc-pvqz) basis sets and were extrapolated to the infinite basis-set limit via the expression +These QCISD(T) calculations employed the correlation-consistent, polarized-valence, triple- (cc-pvtz) and quadruple- (cc-pvqz) basis sets and were extrapolated to the infinite basis-set limit via the expression """, ) @@ -3182,21 +3196,20 @@ Ea = (5.018, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, reference = Article( - authors = [u'Klippenstein, S. J.', u'Miller, J. A.'], - title = u'The Addition of Hydrogen Atoms to Diacetylene and the Heats of Formation of i-C4H3 and n-C4H3', - journal = u'The Journal of Physical Chemistry A', - volume = u'109 (19)', - pages = u'4285-4295', - year = u'2005', + authors = ["'Klippenstein, S. J.'", "'Miller, J. A.'"], + title = 'The Addition of Hydrogen Atoms to Diacetylene and the Heats of Formation of i-C4H3 and n-C4H3', + journal = "'The Journal of Physical Chemistry A'", + volume = "'109 (19)'", + pages = """'4285-4295'""", + year = "'2005'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" -The restricted QCISD(T)/∞ barrier heights//B3LYP/6-311++G(d,p) -These QCISD(T) calculations employed the correlation-consistent, polarized-valence, triple-ú (cc-pvtz) and quadruple-ú (cc-pvqz) basis sets and were extrapolated to the infinite basis-set limit via the expression +The restricted QCISD(T)/ barrier heights//B3LYP/6-311++G(d,p) +These QCISD(T) calculations employed the correlation-consistent, polarized-valence, triple- (cc-pvtz) and quadruple- (cc-pvqz) basis sets and were extrapolated to the infinite basis-set limit via the expression """, ) @@ -3210,17 +3223,16 @@ Ea = (0.65, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 2, reference = Article( - authors = [u'Ribeiro, J. M.', u'Mebel, A. M.'], - title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = u'Physical Chemistry Chemical Physics', - volume = u'19 (22)', - pages = u'14543-14554', - year = u'2017', + authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (22)'", + pages = """'14543-14554'""", + year = "'2017'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 4, longDesc = u""" CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ @@ -3237,17 +3249,16 @@ Ea = (1.858, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 2, reference = Article( - authors = [u'Ribeiro, J. M.', u'Mebel, A. M.'], - title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = u'Physical Chemistry Chemical Physics', - volume = u'19 (22)', - pages = u'14543-14554', - year = u'2017', + authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (22)'", + pages = """'14543-14554'""", + year = "'2017'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 4, longDesc = u""" CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ @@ -3264,17 +3275,16 @@ Ea = (3.987, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 2, reference = Article( - authors = [u'Ribeiro, J. M.', u'Mebel, A. M.'], - title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = u'Physical Chemistry Chemical Physics', - volume = u'19 (22)', - pages = u'14543-14554', - year = u'2017', + authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (22)'", + pages = """'14543-14554'""", + year = "'2017'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 4, longDesc = u""" CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ @@ -3291,17 +3301,16 @@ Ea = (2.371, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 2, reference = Article( - authors = [u'Ribeiro, J. M.', u'Mebel, A. M.'], - title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = u'Physical Chemistry Chemical Physics', - volume = u'19 (22)', - pages = u'14543-14554', - year = u'2017', + authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (22)'", + pages = """'14543-14554'""", + year = "'2017'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 4, longDesc = u""" CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ @@ -3318,17 +3327,16 @@ Ea = (4.546, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 2, reference = Article( - authors = [u'Ribeiro, J. M.', u'Mebel, A. M.'], - title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = u'Physical Chemistry Chemical Physics', - volume = u'19 (22)', - pages = u'14543-14554', - year = u'2017', + authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (22)'", + pages = """'14543-14554'""", + year = "'2017'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 4, longDesc = u""" CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ @@ -3345,17 +3353,16 @@ Ea = (5.452, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 2, reference = Article( - authors = [u'Ribeiro, J. M.', u'Mebel, A. M.'], - title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = u'Physical Chemistry Chemical Physics', - volume = u'19 (22)', - pages = u'14543-14554', - year = u'2017', + authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (22)'", + pages = """'14543-14554'""", + year = "'2017'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 4, longDesc = u""" CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ @@ -3372,17 +3379,16 @@ Ea = (1.378, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 2, reference = Article( - authors = [u'Ribeiro, J. M.', u'Mebel, A. M.'], - title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = u'Physical Chemistry Chemical Physics', - volume = u'19 (22)', - pages = u'14543-14554', - year = u'2017', + authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (22)'", + pages = """'14543-14554'""", + year = "'2017'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 4, longDesc = u""" CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ @@ -3399,17 +3405,16 @@ Ea = (1.273, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 2, reference = Article( - authors = [u'Ribeiro, J. M.', u'Mebel, A. M.'], - title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = u'Physical Chemistry Chemical Physics', - volume = u'19 (22)', - pages = u'14543-14554', - year = u'2017', + authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (22)'", + pages = """'14543-14554'""", + year = "'2017'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 4, longDesc = u""" CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ @@ -3426,17 +3431,16 @@ Ea = (4.056, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 2, reference = Article( - authors = [u'Ribeiro, J. M.', u'Mebel, A. M.'], - title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = u'Physical Chemistry Chemical Physics', - volume = u'19 (22)', - pages = u'14543-14554', - year = u'2017', + authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (22)'", + pages = """'14543-14554'""", + year = "'2017'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 4, longDesc = u""" CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ @@ -3448,17 +3452,16 @@ label = "C4H5-3 <=> C4H4-5 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(5.385e+09, 's^-1'), n=1.347, Ea=(37.909, 'kcal/mol'), T0=(1, 'K')), - rank = 2, reference = Article( - authors = [u'Ribeiro, J. M.', u'Mebel, A. M.'], - title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = u'Physical Chemistry Chemical Physics', - volume = u'19 (22)', - pages = u'14543-14554', - year = u'2017', + authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (22)'", + pages = """'14543-14554'""", + year = "'2017'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 4, longDesc = u""" CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ @@ -3470,17 +3473,16 @@ label = "C4H5-4 <=> C4H4-6 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(4.905e+11, 's^-1'), n=0.877, Ea=(54.203, 'kcal/mol'), T0=(1, 'K')), - rank = 2, reference = Article( - authors = [u'Ribeiro, J. M.', u'Mebel, A. M.'], - title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = u'Physical Chemistry Chemical Physics', - volume = u'19 (22)', - pages = u'14543-14554', - year = u'2017', + authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (22)'", + pages = """'14543-14554'""", + year = "'2017'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 4, longDesc = u""" CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ @@ -3492,17 +3494,16 @@ label = "C4H5-5 <=> C4H4-7 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(2.575e+11, 's^-1'), n=0.753, Ea=(57.151, 'kcal/mol'), T0=(1, 'K')), - rank = 2, reference = Article( - authors = [u'Ribeiro, J. M.', u'Mebel, A. M.'], - title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = u'Physical Chemistry Chemical Physics', - volume = u'19 (22)', - pages = u'14543-14554', - year = u'2017', + authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (22)'", + pages = """'14543-14554'""", + year = "'2017'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 4, longDesc = u""" CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ @@ -3514,17 +3515,16 @@ label = "C4H5-6 <=> C4H4-3 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(1.976e+12, 's^-1'), n=0.79, Ea=(47.629, 'kcal/mol'), T0=(1, 'K')), - rank = 2, reference = Article( - authors = [u'Ribeiro, J. M.', u'Mebel, A. M.'], - title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = u'Physical Chemistry Chemical Physics', - volume = u'19 (22)', - pages = u'14543-14554', - year = u'2017', + authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (22)'", + pages = """'14543-14554'""", + year = "'2017'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 4, longDesc = u""" CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ @@ -3536,17 +3536,16 @@ label = "C4H5-7 <=> C4H4-2 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(5.502e+09, 's^-1'), n=1.257, Ea=(39.226, 'kcal/mol'), T0=(1, 'K')), - rank = 2, reference = Article( - authors = [u'Ribeiro, J. M.', u'Mebel, A. M.'], - title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = u'Physical Chemistry Chemical Physics', - volume = u'19 (22)', - pages = u'14543-14554', - year = u'2017', + authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (22)'", + pages = """'14543-14554'""", + year = "'2017'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 4, longDesc = u""" CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ @@ -3558,17 +3557,16 @@ label = "C4H5-8 <=> C2H2 + C2H3", degeneracy = 1.0, kinetics = Arrhenius(A=(1.898e+14, 's^-1'), n=0.366, Ea=(45.569, 'kcal/mol'), T0=(1, 'K')), - rank = 2, reference = Article( - authors = [u'Ribeiro, J. M.', u'Mebel, A. M.'], - title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = u'Physical Chemistry Chemical Physics', - volume = u'19 (22)', - pages = u'14543-14554', - year = u'2017', + authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (22)'", + pages = """'14543-14554'""", + year = "'2017'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 4, longDesc = u""" CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ @@ -3580,38 +3578,37 @@ label = "C4H5-9 <=> C4H4 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(7.345e+09, 's^-1'), n=1.312, Ea=(45.774, 'kcal/mol'), T0=(1, 'K')), - rank = 2, reference = Article( - authors = [u'Ribeiro, J. M.', u'Mebel, A. M.'], - title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = u'Physical Chemistry Chemical Physics', - volume = u'19 (22)', - pages = u'14543-14554', - year = u'2017', + authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (22)'", + pages = """'14543-14554'""", + year = "'2017'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 4, longDesc = u""" CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ """, ) + entry( index = 207, label = "C4H5-10 <=> C4H4-8 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(2.727e+09, 's^-1'), n=1.411, Ea=(56.058, 'kcal/mol'), T0=(1, 'K')), - rank = 2, reference = Article( - authors = [u'Ribeiro, J. M.', u'Mebel, A. M.'], - title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = u'Physical Chemistry Chemical Physics', - volume = u'19 (22)', - pages = u'14543-14554', - year = u'2017', + authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (22)'", + pages = """'14543-14554'""", + year = "'2017'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 4, longDesc = u""" CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ @@ -3623,17 +3620,16 @@ label = "C4H5-11 <=> C4H4-4 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(1.246e+09, 's^-1'), n=1.319, Ea=(35.573, 'kcal/mol'), T0=(1, 'K')), - rank = 2, reference = Article( - authors = [u'Ribeiro, J. M.', u'Mebel, A. M.'], - title = u'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = u'Physical Chemistry Chemical Physics', - volume = u'19 (22)', - pages = u'14543-14554', - year = u'2017', + authors = ["'Ribeiro, J. M.'", "'Mebel, A. M.'"], + title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'19 (22)'", + pages = """'14543-14554'""", + year = "'2017'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 4, longDesc = u""" CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ @@ -3645,17 +3641,16 @@ label = "C3H5O-2 <=> C2H2O-2 + CH3", degeneracy = 1.0, kinetics = Arrhenius(A=(2.977e+09, 's^-1'), n=1.37, Ea=(41.408, 'kcal/mol'), T0=(1, 'K')), - rank = 2, reference = Article( - authors = [u'Zádor, J.', u'Miller, J. A.'], - title = u'Adventures on the C3H5O potential energy surface: OH + propyne, OH + allene and related reactions', - journal = u'Proceedings of the Combustion Institute', - volume = u'35 (1)', - pages = u'181-188', - year = u'2015', + authors = ["'Z\xc3\xa1dor, J.'", "'Miller, J. A.'"], + title = 'Adventures on the C3H5O potential energy surface: OH + propyne, OH + allene and related reactions', + journal = "'Proceedings of the Combustion Institute'", + volume = "'35 (1)'", + pages = """'181-188'""", + year = "'2015'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 4, longDesc = u""" UCCSD(T)-F12b/cc-pVQZ-F12//M06-2X/6-311++G(d,p) @@ -3667,17 +3662,16 @@ label = "C3H5O-3 <=> C2H2O + CH3", degeneracy = 1.0, kinetics = Arrhenius(A=(2.022e+12, 's^-1'), n=0.577, Ea=(41.055, 'kcal/mol'), T0=(1, 'K')), - rank = 2, reference = Article( - authors = [u'Zádor, J.', u'Miller, J. A.'], - title = u'Adventures on the C3H5O potential energy surface: OH + propyne, OH + allene and related reactions', - journal = u'Proceedings of the Combustion Institute', - volume = u'35 (1)', - pages = u'181-188', - year = u'2015', + authors = ["'Z\xc3\xa1dor, J.'", "'Miller, J. A.'"], + title = 'Adventures on the C3H5O potential energy surface: OH + propyne, OH + allene and related reactions', + journal = "'Proceedings of the Combustion Institute'", + volume = "'35 (1)'", + pages = """'181-188'""", + year = "'2015'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 4, longDesc = u""" UCCSD(T)-F12b/cc-pVQZ-F12//M06-2X/6-311++G(d,p) @@ -3694,17 +3688,16 @@ Ea = (-0.462, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 2, reference = Article( - authors = [u'Zádor, J.', u'Miller, J. A.'], - title = u'Adventures on the C3H5O potential energy surface: OH + propyne, OH + allene and related reactions', - journal = u'Proceedings of the Combustion Institute', - volume = u'35 (1)', - pages = u'181-188', - year = u'2015', + authors = ["'Z\xc3\xa1dor, J.'", "'Miller, J. A.'"], + title = 'Adventures on the C3H5O potential energy surface: OH + propyne, OH + allene and related reactions', + journal = "'Proceedings of the Combustion Institute'", + volume = "'35 (1)'", + pages = """'181-188'""", + year = "'2015'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 4, longDesc = u""" UCCSD(T)-F12b/cc-pVQZ-F12//M06-2X/6-311++G(d,p) @@ -3721,17 +3714,16 @@ Ea = (-0.423, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 2, reference = Article( - authors = [u'Zádor, J.', u'Miller, J. A.'], - title = u'Adventures on the C3H5O potential energy surface: OH + propyne, OH + allene and related reactions', - journal = u'Proceedings of the Combustion Institute', - volume = u'35 (1)', - pages = u'181-188', - year = u'2015', + authors = ["'Z\xc3\xa1dor, J.'", "'Miller, J. A.'"], + title = 'Adventures on the C3H5O potential energy surface: OH + propyne, OH + allene and related reactions', + journal = "'Proceedings of the Combustion Institute'", + volume = "'35 (1)'", + pages = """'181-188'""", + year = "'2015'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 4, longDesc = u""" UCCSD(T)-F12b/cc-pVQZ-F12//M06-2X/6-311++G(d,p) @@ -3748,17 +3740,16 @@ Ea = (-1.433, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 2, reference = Article( - authors = [u'Zádor, J.', u'Miller, J. A.'], - title = u'Adventures on the C3H5O potential energy surface: OH + propyne, OH + allene and related reactions', - journal = u'Proceedings of the Combustion Institute', - volume = u'35 (1)', - pages = u'181-188', - year = u'2015', + authors = ["'Z\xc3\xa1dor, J.'", "'Miller, J. A.'"], + title = 'Adventures on the C3H5O potential energy surface: OH + propyne, OH + allene and related reactions', + journal = "'Proceedings of the Combustion Institute'", + volume = "'35 (1)'", + pages = """'181-188'""", + year = "'2015'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 4, longDesc = u""" UCCSD(T)-F12b/cc-pVQZ-F12//M06-2X/6-311++G(d,p) @@ -3775,17 +3766,16 @@ Ea = (-1.81, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 2, reference = Article( - authors = [u'Zádor, J.', u'Miller, J. A.'], - title = u'Adventures on the C3H5O potential energy surface: OH + propyne, OH + allene and related reactions', - journal = u'Proceedings of the Combustion Institute', - volume = u'35 (1)', - pages = u'181-188', - year = u'2015', + authors = ["'Z\xc3\xa1dor, J.'", "'Miller, J. A.'"], + title = 'Adventures on the C3H5O potential energy surface: OH + propyne, OH + allene and related reactions', + journal = "'Proceedings of the Combustion Institute'", + volume = "'35 (1)'", + pages = """'181-188'""", + year = "'2015'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 4, longDesc = u""" UCCSD(T)-F12b/cc-pVQZ-F12//M06-2X/6-311++G(d,p) @@ -3797,17 +3787,16 @@ label = "C7H7-4 <=> C7H6-2 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(4.06e+10, 's^-1'), n=1.16, Ea=(26.18, 'kcal/mol'), T0=(1, 'K')), - rank = 2, reference = Article( - authors = [u'da Silva, G.', u'Cole, J. A.', u'Bozzelli, J. W.'], - title = u'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', - journal = u'The Journal of Physical Chemistry A', - volume = u'114 (6)', - pages = u'2275-2283', - year = u'2010', + authors = ["'da Silva, G.'", "'Cole, J. A.'", "'Bozzelli, J. W.'"], + title = 'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', + journal = "'The Journal of Physical Chemistry A'", + volume = "'114 (6)'", + pages = """'2275-2283'""", + year = "'2010'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 4, longDesc = u""" G3SX//B3LYP/6-31G(2df,p) @@ -3819,17 +3808,16 @@ label = "C7H7-5 <=> C7H6-3 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(1.02e+13, 's^-1'), n=0.34, Ea=(46.7, 'kcal/mol'), T0=(1, 'K')), - rank = 2, reference = Article( - authors = [u'da Silva, G.', u'Cole, J. A.', u'Bozzelli, J. W.'], - title = u'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', - journal = u'The Journal of Physical Chemistry A', - volume = u'114 (6)', - pages = u'2275-2283', - year = u'2010', + authors = ["'da Silva, G.'", "'Cole, J. A.'", "'Bozzelli, J. W.'"], + title = 'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', + journal = "'The Journal of Physical Chemistry A'", + volume = "'114 (6)'", + pages = """'2275-2283'""", + year = "'2010'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 4, longDesc = u""" G3SX//B3LYP/6-31G(2df,p) @@ -3846,17 +3834,16 @@ Ea = (2.395, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, reference = Article( - authors = [u'Bao, J. L.', u'Zheng, J.', u'Truhlar, D. G.'], - title = u'Kinetics of Hydrogen Radical Reactions with Toluene Including Chemical Activation Theory Employing System-Specific Quantum RRK Theory Calibrated by Variational Transition State Theory', - journal = u'Journal of the American Chemical Society', - volume = u'138 (8)', - pages = u'2690-2704', - year = u'2016', + authors = ["'Bao, J. L.'", "'Zheng, J.'", "'Truhlar, D. G.'"], + title = 'Kinetics of Hydrogen Radical Reactions with Toluene Including Chemical Activation Theory Employing System-Specific Quantum RRK Theory Calibrated by Variational Transition State Theory', + journal = "'Journal of the American Chemical Society'", + volume = "'138 (8)'", + pages = """'2690-2704'""", + year = "'2016'", ), - referenceType = 'theory', - shortDesc = u"""""", + referenceType = "theory", + rank = 5, longDesc = u""" System-specific (SS) QRRK approach is adjusted with SS parameters to agree with multistructural canonical variational transition state theory with multidimensional tunneling (MS-CVT/SCT) at the high-pressure limit. The MPW1K/MG3S level of theory @@ -3873,17 +3860,16 @@ Ea = (2.679, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, reference = Article( - authors = [u'Bao, J. L.', u'Zheng, J.', u'Truhlar, D. G.'], - title = u'Kinetics of Hydrogen Radical Reactions with Toluene Including Chemical Activation Theory Employing System-Specific Quantum RRK Theory Calibrated by Variational Transition State Theory', - journal = u'Journal of the American Chemical Society', - volume = u'138 (8)', - pages = u'2690-2704', - year = u'2016', - ), - referenceType = 'theory', - shortDesc = u"""""", + authors = ["'Bao, J. L.'", "'Zheng, J.'", "'Truhlar, D. G.'"], + title = 'Kinetics of Hydrogen Radical Reactions with Toluene Including Chemical Activation Theory Employing System-Specific Quantum RRK Theory Calibrated by Variational Transition State Theory', + journal = "'Journal of the American Chemical Society'", + volume = "'138 (8)'", + pages = """'2690-2704'""", + year = "'2016'", + ), + referenceType = "theory", + rank = 5, longDesc = u""" System-specific (SS) QRRK approach is adjusted with SS parameters to agree with multistructural canonical variational transition state theory with multidimensional tunneling (MS-CVT/SCT) at the high-pressure limit. The MPW1K/MG3S level of theory From 15892c3cb5e27e8555811bdf872f784f5ded7a81 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Thu, 14 Jun 2018 15:16:19 -0400 Subject: [PATCH 169/203] rank update R_Recombination --- .../families/R_Recombination/groups.py | 521 ++--- .../families/R_Recombination/rules.py | 400 ++-- .../R_Recombination/training/dictionary.txt | 1699 ++++++++--------- .../R_Recombination/training/reactions.py | 813 ++++---- 4 files changed, 1741 insertions(+), 1692 deletions(-) diff --git a/input/kinetics/families/R_Recombination/groups.py b/input/kinetics/families/R_Recombination/groups.py index b5cd4546ab..82551f4a17 100644 --- a/input/kinetics/families/R_Recombination/groups.py +++ b/input/kinetics/families/R_Recombination/groups.py @@ -11,6 +11,7 @@ reverse = "Bond_Dissociation" +reversible = True recipe(actions=[ ['FORM_BOND', '*1', 1, '*2'], ['LOSE_RADICAL', '*1', '1'], @@ -18,7 +19,7 @@ ]) entry( - index = 1, + index = 0, label = "Y_rad", group = """ @@ -28,7 +29,7 @@ ) entry( - index = 2, + index = 1, label = "H_rad", group = """ @@ -38,17 +39,17 @@ ) entry( - index = 3, + index = 2, label = "S_rad", group = """ -1 * S u1 px +1 * S u1 """, kinetics = None, ) entry( - index = 4, + index = 3, label = "S2sJ", group = """ @@ -58,85 +59,85 @@ ) entry( - index = 5, + index = 4, label = "SsJ-H", group = """ 1 * S2s u1 p2 {2,S} -2 H u0 {1,S} +2 H u0 {1,S} """, kinetics = None, ) entry( - index = 6, + index = 5, label = "SsJ-C", group = """ 1 * S2s u1 p2 {2,S} -2 C u0 {1,S} +2 C u0 {1,S} """, kinetics = None, ) entry( - index = 7, + index = 6, label = "SsJ-Cs", group = """ 1 * S2s u1 p2 {2,S} -2 Cs u0 {1,S} +2 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 8, + index = 7, label = "SsJ-Ct", group = """ 1 * S2s u1 p2 {2,S} -2 Ct u0 {1,S} +2 Ct u0 {1,S} """, kinetics = None, ) entry( - index = 9, + index = 8, label = "SsJ-Cb", group = """ 1 * S2s u1 p2 {2,S} -2 Cb u0 {1,S} +2 Cb u0 {1,S} """, kinetics = None, ) entry( - index = 10, + index = 9, label = "SsJ-Cd", group = """ 1 * S2s u1 p2 {2,S} -2 Cd u0 {1,S} {3,D} -3 C u0 {2,D} +2 Cd u0 {1,S} {3,D} +3 C u0 {2,D} """, kinetics = None, ) entry( - index = 11, + index = 10, label = "SsJ-C=S", group = """ 1 * S2s u1 p2 {2,S} -2 CS u0 {1,S} +2 CS u0 {1,S} """, kinetics = None, ) entry( - index = 12, + index = 11, label = "SsJ-S2s", group = """ @@ -147,18 +148,18 @@ ) entry( - index = 13, + index = 12, label = "SsJ-O2s", group = """ 1 * S2s u1 p2 {2,S} -2 O2s u0 p2 {1,S} +2 O2s u0 p2 {1,S} """, kinetics = None, ) - + entry( - index = 14, + index = 13, label = "S2_birad", group = """ @@ -169,7 +170,7 @@ ) entry( - index = 15, + index = 14, label = "Ct_rad", group = """ @@ -180,7 +181,7 @@ ) entry( - index = 16, + index = 15, label = "Ct_rad/Ct", group = """ @@ -191,18 +192,18 @@ ) entry( - index = 17, + index = 16, label = "Ct_rad/Nt", group = """ -1 * Ct u1 {2,T} +1 * Ct u1 {2,T} 2 [N3t,N5tc] u0 {1,T} """, kinetics = None, ) entry( - index = 18, + index = 17, label = "O_rad", group = """ @@ -213,7 +214,7 @@ ) entry( - index = 19, + index = 18, label = "O_pri_rad", group = """ @@ -224,7 +225,7 @@ ) entry( - index = 20, + index = 19, label = "O_sec_rad", group = """ @@ -235,29 +236,29 @@ ) entry( - index = 21, + index = 20, label = "O_rad/NonDe", group = """ -1 * O u1 {2,S} +1 * O u1 {2,S} 2 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} """, kinetics = None, ) entry( - index = 22, + index = 21, label = "O_rad/OneDe", group = """ -1 * O u1 {2,S} +1 * O u1 {2,S} 2 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} """, kinetics = None, ) entry( - index = 23, + index = 22, label = "O2_birad", group = """ @@ -268,7 +269,7 @@ ) entry( - index = 24, + index = 23, label = "Cd_rad", group = """ @@ -280,7 +281,7 @@ ) entry( - index = 25, + index = 24, label = "Cd_pri_rad", group = """ @@ -294,7 +295,7 @@ ) entry( - index = 26, + index = 25, label = "Cd_sec_rad", group = """ @@ -308,35 +309,35 @@ ) entry( - index = 27, + index = 26, label = "Cd_rad/NonDe", group = """ -1 * C u1 {2,D} {3,S} -2 C u0 {1,D} {4,S} {5,S} +1 * C u1 {2,D} {3,S} +2 C u0 {1,D} {4,S} {5,S} 3 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} -4 R u0 {2,S} -5 R u0 {2,S} +4 R u0 {2,S} +5 R u0 {2,S} """, kinetics = None, ) entry( - index = 28, + index = 27, label = "Cd_rad/OneDe", group = """ -1 * C u1 {2,D} {3,S} -2 C u0 {1,D} {4,S} {5,S} +1 * C u1 {2,D} {3,S} +2 C u0 {1,D} {4,S} {5,S} 3 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} -4 R u0 {2,S} -5 R u0 {2,S} +4 R u0 {2,S} +5 R u0 {2,S} """, kinetics = None, ) entry( - index = 29, + index = 28, label = "Cd_rad/Cd", group = """ @@ -350,7 +351,7 @@ ) entry( - index = 30, + index = 29, label = "Cd_allenic", group = """ @@ -361,6 +362,18 @@ kinetics = None, ) +entry( + index = 30, + label = "Cd_allenic_Cb", + group = +""" +1 * C u1 {2,D} {3,S} +2 Cdd u0 {1,D} +3 Cb u0 {1,S} +""", + kinetics = None, +) + entry( index = 31, label = "Cb_rad", @@ -414,8 +427,8 @@ label = "CO_rad/NonDe", group = """ -1 * C u1 {2,D} {3,S} -2 O u0 {1,D} +1 * C u1 {2,D} {3,S} +2 O u0 {1,D} 3 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} """, kinetics = None, @@ -426,8 +439,8 @@ label = "CO_rad/OneDe", group = """ -1 * C u1 {2,D} {3,S} -2 O u0 {1,D} +1 * C u1 {2,D} {3,S} +2 O u0 {1,D} 3 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} """, kinetics = None, @@ -471,7 +484,7 @@ label = "CS_rad/NonDe", group = """ -1 * CS u1 {2,S}, +1 * CS u1 {2,S} 2 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} """, kinetics = None, @@ -482,7 +495,7 @@ label = "CS_rad/OneDe", group = """ -1 * CS u1 {2,S} +1 * CS u1 {2,S} 2 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} """, kinetics = None, @@ -662,8 +675,8 @@ label = "C_rad/H/NonDe", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} +1 * C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} 3 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} 4 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} """, @@ -671,12 +684,12 @@ ) entry( - index = 55, + index = 56, label = "C_rad/H/NonDeN", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} +1 * C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} 3 [Cs,N3s,N5sc,S2s,S4s,S6s] u0 {1,S} 4 [N3s,N5sc] u0 {1,S} """, @@ -684,7 +697,7 @@ ) entry( - index = 56, + index = 57, label = "C_rad/H/NonDeC", group = """ @@ -697,38 +710,38 @@ ) entry( - index = 57, + index = 58, label = "C_rad/H/NonDeO", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} +1 * C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} 3 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} -4 O2s u0 {1,S} +4 O2s u0 {1,S} """, kinetics = None, ) entry( - index = 58, + index = 59, label = "C_rad/H/CsO", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 Cs u0 {1,S} +1 * C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cs u0 {1,S} 4 O2s u0 {1,S} """, kinetics = None, ) entry( - index = 59, + index = 60, label = "C_rad/H/O2", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} +1 * C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} 3 O2s u0 {1,S} 4 O2s u0 {1,S} """, @@ -736,25 +749,25 @@ ) entry( - index = 60, + index = 61, label = "C_rad/H/SO", group = """ 1 * C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} 3 [S2s,S4s,S6s] u0 {1,S} -4 O2s u0 {1,S} +4 O2s u0 {1,S} """, kinetics = None, ) entry( - index = 61, + index = 62, label = "C_rad/H/NO", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} +1 * C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} 3 [N3s,N5sc] u0 {1,S} 4 O2s u0 {1,S} """, @@ -762,46 +775,46 @@ ) entry( - index = 62, + index = 63, label = "C_rad/H/NonDeS", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} +1 * C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} 3 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} -4 [S2s,S4s,S6s] u0 {1,S} +4 [S2s,S4s,S6s] u0 {1,S} """, kinetics = None, ) entry( - index = 63, + index = 64, label = "C_rad/H/OneDe", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} +1 * C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} 3 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} -4 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} +4 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} """, kinetics = None, ) entry( - index = 64, + index = 65, label = "C_rad/H/OneDeC", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} +1 * C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} 3 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} -4 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 65, + index = 66, label = "C_rad/H/CdCs", group = """ @@ -814,7 +827,7 @@ ) entry( - index = 66, + index = 67, label = "C_rad/H/CtCs", group = """ @@ -827,51 +840,64 @@ ) entry( - index = 67, + index = 68, + label = "C_rad/H/CbCs", + group = +""" +1 * C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cb u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 69, label = "C_rad/H/OneDeO", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} +1 * C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} 3 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} -4 O2s u0 {1,S} +4 O2s u0 {1,S} """, kinetics = None, ) entry( - index = 68, + index = 70, label = "C_rad/H/OneDeS", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} +1 * C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} 3 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} -4 [S2s,S4s,S6s] u0 {1,S} +4 [S2s,S4s,S6s] u0 {1,S} """, kinetics = None, ) entry( - index = 69, + index = 71, label = "C_rad/H/OneDeN", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} +1 * C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} 3 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} -4 [N3s,N5sc] u0 {1,S} +4 [N3s,N5sc] u0 {1,S} """, kinetics = None, ) entry( - index = 70, + index = 72, label = "C_rad/H/TwoDe", group = """ -1 * C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} +1 * C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} 3 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} 4 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} """, @@ -879,7 +905,7 @@ ) entry( - index = 71, + index = 73, label = "C_rad/H/CdCd", group = """ @@ -892,7 +918,7 @@ ) entry( - index = 72, + index = 74, label = "C_rad_cyclopentadiene", group = """ @@ -907,7 +933,20 @@ ) entry( - index = 73, + index = 75, + label = "C_rad/H/CdCb", + group = +""" +1 * C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cd u0 {1,S} +4 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 76, label = "C_ter_rad", group = """ @@ -920,11 +959,11 @@ ) entry( - index = 74, + index = 77, label = "C_rad/NonDe", group = """ -1 * C u1 {2,S} {3,S} {4,S} +1 * C u1 {2,S} {3,S} {4,S} 2 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} 3 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} 4 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} @@ -933,7 +972,7 @@ ) entry( - index = 76, + index = 78, label = "C_rad/Cs3", group = """ @@ -946,24 +985,24 @@ ) entry( - index = 77, + index = 79, label = "C_rad/NonDeO", group = """ -1 * C u1 {2,S} {3,S} {4,S} +1 * C u1 {2,S} {3,S} {4,S} 2 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} 3 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} -4 O2s u0 {1,S} +4 O2s u0 {1,S} """, kinetics = None, ) entry( - index = 75, + index = 80, label = "C_rad/NonDeCO", group = """ -1 * C u1 {2,S} {3,S} {4,S} +1 * C u1 {2,S} {3,S} {4,S} 2 [Cs,O2s] u0 {1,S} 3 [Cs,O2s] u0 {1,S} 4 O2s u0 {1,S} @@ -972,20 +1011,20 @@ ) entry( - index = 78, + index = 81, label = "C_rad/NonDeS", group = """ -1 * C u1 {2,S} {3,S} {4,S} +1 * C u1 {2,S} {3,S} {4,S} 2 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} 3 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} -4 [S2s,S4s,S6s] u0 {1,S} +4 [S2s,S4s,S6s] u0 {1,S} """, kinetics = None, ) entry( - index = 79, + index = 82, label = "C_rad/NonDe2CsSs", group = """ @@ -998,7 +1037,7 @@ ) entry( - index = 80, + index = 83, label = "C_rad/NonDeCs2Ss", group = """ @@ -1011,7 +1050,7 @@ ) entry( - index = 81, + index = 84, label = "C_rad/NonDe3Ss", group = """ @@ -1024,72 +1063,72 @@ ) entry( - index = 82, + index = 85, label = "C_rad/NonDeN", group = """ -1 * C u1 {2,S} {3,S} {4,S} +1 * C u1 {2,S} {3,S} {4,S} 2 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} 3 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} -4 [N3s,N5sc] u0 {1,S} +4 [N3s,N5sc] u0 {1,S} """, kinetics = None, ) entry( - index = 83, + index = 86, label = "C_rad/OneDe", group = """ -1 * C u1 {2,S} {3,S} {4,S} +1 * C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} -3 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} -4 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} +3 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} +4 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} """, kinetics = None, ) entry( - index = 84, + index = 87, label = "C_rad/OneDeCs2", group = """ -1 * C u1 {2,S} {3,S} {4,S} +1 * C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 85, + index = 88, label = "C_rad/OneDeO", group = """ -1 * C u1 {2,S} {3,S} {4,S} +1 * C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} -3 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} -4 O2s u0 {1,S} +3 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} +4 O2s u0 {1,S} """, kinetics = None, ) entry( - index = 86, + index = 89, label = "C_rad/OneDeS", group = """ -1 * C u1 {2,S} {3,S} {4,S} +1 * C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} 3 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} -4 [S2s,S4s,S6s] u0 {1,S} +4 [S2s,S4s,S6s] u0 {1,S} """, kinetics = None, ) entry( - index = 87, + index = 90, label = "C_rad/OneDeCtSs", group = """ @@ -1102,7 +1141,7 @@ ) entry( - index = 88, + index = 91, label = "C_rad/OneDeCbSs", group = """ @@ -1115,7 +1154,7 @@ ) entry( - index = 89, + index = 92, label = "C_rad/OneDeCdSs", group = """ @@ -1129,7 +1168,7 @@ ) entry( - index = 90, + index = 93, label = "C_rad/OneDeCSSs", group = """ @@ -1142,7 +1181,7 @@ ) entry( - index = 91, + index = 94, label = "C_rad/OneDeCOSs", group = """ @@ -1155,7 +1194,7 @@ ) entry( - index = 92, + index = 95, label = "C_rad/OneDeCt2Ss", group = """ @@ -1168,7 +1207,7 @@ ) entry( - index = 93, + index = 96, label = "C_rad/OneDeCb2Ss", group = """ @@ -1181,7 +1220,7 @@ ) entry( - index = 94, + index = 97, label = "C_rad/OneDeCd2Ss", group = """ @@ -1195,7 +1234,7 @@ ) entry( - index = 95, + index = 98, label = "C_rad/OneDeCS2Ss", group = """ @@ -1208,7 +1247,7 @@ ) entry( - index = 96, + index = 99, label = "C_rad/OneDeCO2Ss", group = """ @@ -1221,89 +1260,89 @@ ) entry( - index = 97, + index = 100, label = "C_rad/OneDeN", group = """ -1 * C u1 {2,S} {3,S} {4,S} +1 * C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} 3 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} -4 [N3s,N5sc] u0 {1,S} +4 [N3s,N5sc] u0 {1,S} """, kinetics = None, ) entry( - index = 98, + index = 101, label = "C_rad/TwoDe", group = """ -1 * C u1 {2,S} {3,S} {4,S} +1 * C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} 3 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} -4 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} +4 [Cs,N3s,N5sc,O2s,S2s,S4s,S6s] u0 {1,S} """, kinetics = None, ) entry( - index = 99, + index = 102, label = "C_rad/TwoDeCs", group = """ -1 * C u1 {2,S} {3,S} {4,S} +1 * C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} 3 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} -4 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 100, + index = 103, label = "C_rad/TwoDeO", group = """ -1 * C u1 {2,S} {3,S} {4,S} +1 * C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} 3 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} -4 O2s u0 {1,S} +4 O2s u0 {1,S} """, kinetics = None, ) entry( - index = 101, + index = 104, label = "C_rad/TwoDeS", group = """ -1 * C u1 {2,S} {3,S} {4,S} +1 * C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} 3 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} -4 [S2s,S4s,S6s] u0 {1,S} +4 [S2s,S4s,S6s] u0 {1,S} """, kinetics = None, ) entry( - index = 102, + index = 105, label = "C_rad/TwoDeN", group = """ -1 * C u1 {2,S} {3,S} {4,S} +1 * C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} 3 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} -4 [N3s,N5sc] u0 {1,S} +4 [N3s,N5sc] u0 {1,S} """, kinetics = None, ) entry( - index = 103, + index = 106, label = "C_rad/ThreeDe", group = """ -1 * C u1 {2,S} {3,S} {4,S} +1 * C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} 3 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} 4 [Cd,Ct,CO,CS,Cb,Cbf,N3d,N5dc,N5tc,N5b,S4d,S4t,S6d,S6dd,S6t,S6td] u0 {1,S} @@ -1312,7 +1351,7 @@ ) entry( - index = 104, + index = 107, label = "N1s_rad", group = """ @@ -1322,7 +1361,7 @@ ) entry( - index = 105, + index = 108, label = "N3_rad", group = """ @@ -1332,7 +1371,7 @@ ) entry( - index = 106, + index = 109, label = "N3s_rad", group = """ @@ -1342,31 +1381,31 @@ ) entry( - index = 107, - label = "N3s_pri_rad", + index = 110, + label = "NH2_rad", group = """ 1 * N3s u1 {2,S} {3,S} 2 H u0 {1,S} -3 R!H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 108, - label = "NH2_rad", + index = 111, + label = "N3s_pri_rad", group = """ 1 * N3s u1 {2,S} {3,S} 2 H u0 {1,S} -3 H u0 {1,S} +3 R!H u0 {1,S} """, kinetics = None, ) - + entry( - index = 109, + index = 112, label = "N3s-Cs", group = """ @@ -1376,21 +1415,21 @@ """, kinetics = None, ) - + entry( - index = 110, + index = 113, label = "N3s-O2s", group = """ 1 * N3s u1 {2,S} {3,S} 2 H u0 {1,S} -3 O2s u0 {1,S} +3 O2s u0 {1,S} """, kinetics = None, ) - + entry( - index = 111, + index = 114, label = "N3s-S", group = """ @@ -1400,9 +1439,9 @@ """, kinetics = None, ) - + entry( - index = 112, + index = 115, label = "N3s-N3s", group = """ @@ -1414,7 +1453,7 @@ ) entry( - index = 113, + index = 116, label = "N3s_sec_rad", group = """ @@ -1426,7 +1465,7 @@ ) entry( - index = 114, + index = 117, label = "N3s-CsCs", group = """ @@ -1438,19 +1477,19 @@ ) entry( - index = 115, + index = 118, label = "N3s-CsOs", group = """ 1 * N3s u1 {2,S} {3,S} 2 Cs u0 {1,S} -3 O2s u0 {1,S} +3 O2s u0 {1,S} """, kinetics = None, ) entry( - index = 116, + index = 119, label = "N3s-CsN3s", group = """ @@ -1462,31 +1501,31 @@ ) entry( - index = 117, + index = 120, label = "N3s-OsOs", group = """ 1 * N3s u1 {2,S} {3,S} -2 O2s u0 {1,S} -3 O2s u0 {1,S} +2 O2s u0 {1,S} +3 O2s u0 {1,S} """, kinetics = None, ) entry( - index = 118, + index = 121, label = "N3s-OsS", group = """ 1 * N3s u1 {2,S} {3,S} -2 O2s u0 {1,S} +2 O2s u0 {1,S} 3 S u0 {1,S} """, kinetics = None, ) entry( - index = 119, + index = 122, label = "N3s-SS", group = """ @@ -1498,19 +1537,19 @@ ) entry( - index = 120, + index = 123, label = "N3s-OsN3s", group = """ 1 * N3s u1 {2,S} {3,S} -2 O2s u0 {1,S} +2 O2s u0 {1,S} 3 N3s u0 {1,S} """, kinetics = None, ) entry( - index = 121, + index = 124, label = "N3s-SN3s", group = """ @@ -1522,7 +1561,7 @@ ) entry( - index = 122, + index = 125, label = "N3s-N3sN3s", group = """ @@ -1534,7 +1573,7 @@ ) entry( - index = 123, + index = 126, label = "N3d_rad", group = """ @@ -1545,7 +1584,7 @@ ) entry( - index = 124, + index = 127, label = "N3d-Cd", group = """ @@ -1556,7 +1595,7 @@ ) entry( - index = 125, + index = 128, label = "N3d-Cdd", group = """ @@ -1567,18 +1606,18 @@ ) entry( - index = 126, + index = 129, label = "N3d-O2d", group = """ 1 * N3d u1 {2,D} -2 O2d u0 {1,D} +2 O2d u0 {1,D} """, kinetics = None, ) entry( - index = 127, + index = 130, label = "N3d-S2d", group = """ @@ -1589,7 +1628,7 @@ ) entry( - index = 129, + index = 131, label = "N3d-N3d", group = """ @@ -1600,7 +1639,7 @@ ) entry( - index = 130, + index = 132, label = "N5_rad", group = """ @@ -1610,7 +1649,7 @@ ) entry( - index = 131, + index = 133, label = "N5s_rad", group = """ @@ -1620,7 +1659,7 @@ ) entry( - index = 132, + index = 134, label = "N5dc_rad", group = """ @@ -1630,19 +1669,19 @@ ) entry( - index = 128, + index = 135, label = "N5dc-OdOs", group = """ 1 * N5dc u1 p0 c+1 {2,D} {3,S} 2 O2d u0 {1,D} -3 O0sc u0 p3 c-1 (1,S) +3 O0sc u0 p3 c-1 {1,S} """, kinetics = None, ) entry( - index = 133, + index = 136, label = "N5t_rad", group = """ @@ -1652,7 +1691,7 @@ ) entry( - index = 134, + index = 137, label = "N5b_rad", group = """ @@ -1661,44 +1700,6 @@ kinetics = None, ) -entry( - index = 112, - label = "Cd_allenic_Cb", - group = -""" -1 * C u1 {2,D} {3,S} -2 Cdd u0 {1,D} -3 Cb u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 113, - label = "C_rad/H/CdCb", - group = -""" -1 * C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 Cd u0 {1,S} -4 Cb u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 114, - label = "C_rad/H/CbCs", - group = -""" -1 * C u1 {2,S} {3,S} {4,S} -2 H u0 {1,S} -3 Cb u0 {1,S} -4 Cs u0 {1,S} -""", - kinetics = None, -) - tree( """ L1: Y_rad @@ -1731,7 +1732,7 @@ L4: Cd_rad/OneDe L5: Cd_rad/Cd L3: Cd_allenic - L4: Cd_allenic_Cb + L4: Cd_allenic_Cb L2: Cb_rad L2: CO_rad L3: CO_pri_rad diff --git a/input/kinetics/families/R_Recombination/rules.py b/input/kinetics/families/R_Recombination/rules.py index 54c244bbcc..f5ef4240fc 100644 --- a/input/kinetics/families/R_Recombination/rules.py +++ b/input/kinetics/families/R_Recombination/rules.py @@ -44,7 +44,7 @@ Tmin = (278, 'K'), Tmax = (372, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Dingle et al. [167]""", longDesc = u""" @@ -69,7 +69,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Takahashi et al. [168] Transition state theory.""", longDesc = u""" @@ -94,7 +94,7 @@ Tmin = (300, 'K'), Tmax = (1000, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Baulch et al. [94] literature review.""", longDesc = u""" @@ -128,7 +128,7 @@ E0 = (0, 'kcal/mol'), Tmin = (298, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Sillensen et al [169]""", longDesc = u""" @@ -153,7 +153,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Warnatz [134] literature review.""", longDesc = u""" @@ -171,7 +171,7 @@ E0 = (0, 'kcal/mol'), Tmin = (298, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Munk et al. [170]""", longDesc = u""" @@ -195,7 +195,7 @@ E0 = (0, 'kcal/mol'), Tmin = (298, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Fahr et al. [171]""", longDesc = u""" @@ -220,7 +220,7 @@ Tmin = (700, 'K'), Tmax = (1300, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Duran et al. [165]""", longDesc = u""" @@ -245,7 +245,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [89] literature review.""", longDesc = u""" @@ -279,7 +279,7 @@ Tmin = (300, 'K'), Tmax = (1200, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Davis et al. [172] Ackermann et al. [173] Emdee et al. [172b]""", longDesc = u""" @@ -309,7 +309,7 @@ Tmin = (1500, 'K'), Tmax = (1900, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsuboi et al. [174]""", longDesc = u""" @@ -334,7 +334,7 @@ Tmin = (300, 'K'), Tmax = (2100, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Cobos et al. [106]""", longDesc = u""" @@ -356,7 +356,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Pesa et al. [175]""", longDesc = u""" @@ -381,7 +381,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Baulch et al. [94] literature review.""", longDesc = u""" @@ -417,7 +417,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Baulch et al. [94] literature review.""", longDesc = u""" @@ -454,7 +454,7 @@ Tmin = (713, 'K'), Tmax = (1800, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [176] RRK(M) extrapolation.""", longDesc = u""" @@ -484,7 +484,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [92] literature review.""", longDesc = u""" @@ -530,7 +530,7 @@ E0 = (0, 'kcal/mol'), Tmin = (298, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Fahr et al. [171]""", longDesc = u""" @@ -555,7 +555,7 @@ Tmin = (300, 'K'), Tmax = (980, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Tokmakov et al. [177]""", longDesc = u""" @@ -580,7 +580,7 @@ Tmin = (424, 'K'), Tmax = (972, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Park et al. [178]""", longDesc = u""" @@ -605,7 +605,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [89] literature review.""", longDesc = u""" @@ -636,7 +636,7 @@ E0 = (0, 'kcal/mol'), Tmin = (298, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Hassinen et al [179]""", longDesc = u""" @@ -661,7 +661,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [89] literature review.""", longDesc = u""" @@ -701,7 +701,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Baulch et al. [94] literature review.""", longDesc = u""" @@ -737,7 +737,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [89] literature review.""", longDesc = u""" @@ -768,7 +768,7 @@ Tmin = (300, 'K'), Tmax = (1200, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Baulch et al. [95] literature review.""", longDesc = u""" @@ -799,7 +799,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [91] literature review.""", longDesc = u""" @@ -831,7 +831,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [92] literature review.""", longDesc = u""" @@ -875,7 +875,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [89] literature review.""", longDesc = u""" @@ -905,7 +905,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [89] literature review.""", longDesc = u""" @@ -935,7 +935,7 @@ Tmin = (200, 'K'), Tmax = (400, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Fagerstrom et al. [180]""", longDesc = u""" @@ -959,7 +959,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [91] literature review.""", longDesc = u""" @@ -996,7 +996,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [92] literature review.""", longDesc = u""" @@ -1038,7 +1038,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [91] literature review.""", longDesc = u""" @@ -1074,7 +1074,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [91] literature review.""", longDesc = u""" @@ -1105,7 +1105,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [92] literature review.""", longDesc = u""" @@ -1146,7 +1146,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [92] literature review.""", longDesc = u""" @@ -1179,7 +1179,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [92] literature review.""", longDesc = u""" @@ -1221,7 +1221,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [92] literature review.""", longDesc = u""" @@ -1253,7 +1253,7 @@ E0 = (0, 'kcal/mol'), Tmin = (298, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Fahr et al. [171]""", longDesc = u""" @@ -1277,7 +1277,7 @@ Tmin = (700, 'K'), Tmax = (1300, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Duran et al. [165]""", longDesc = u""" @@ -1302,7 +1302,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [89] literature review.""", longDesc = u""" @@ -1333,7 +1333,7 @@ Tmin = (1100, 'K'), Tmax = (1400, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Heckmann et al. [124]""", longDesc = u""" @@ -1355,7 +1355,7 @@ Tmin = (300, 'K'), Tmax = (500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Park et al. [181]""", longDesc = u""" @@ -1379,7 +1379,7 @@ E0 = (0, 'kcal/mol'), Tmin = (298, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Stoeckel et al. [182]""", longDesc = u""" @@ -1404,7 +1404,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [89] literature review.""", longDesc = u""" @@ -1435,7 +1435,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [89] literature review.""", longDesc = u""" @@ -1465,7 +1465,7 @@ Tmin = (200, 'K'), Tmax = (400, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""DeMore et al. [183] literature review.""", longDesc = u""" @@ -1506,7 +1506,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang [89] literature review.""", longDesc = u""" @@ -1538,7 +1538,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran's [8] estimation.""", longDesc = u""" @@ -1558,7 +1558,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran's [8] estimation.""", longDesc = u""" @@ -1578,7 +1578,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran's [8] estimation.""", longDesc = u""" @@ -1598,7 +1598,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran's [8] estimation.""", longDesc = u""" @@ -1618,7 +1618,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran's [8] estimation.""", longDesc = u""" @@ -1640,7 +1640,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran's [159] estimation.""", longDesc = u""" @@ -1665,7 +1665,7 @@ Tmin = (298, 'K'), Tmax = (6000, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Duchovic et al. [142] RRK(M) extrapolation. Probably could do better.""", longDesc = u""" @@ -1722,151 +1722,61 @@ ), rank = 1, shortDesc = u"""A.G. Vandeputte""", - longDesc = -u""" -""", ) entry( index = 481, - label = "SsJ-Cs;SsJ-Cs", + label = "O2_birad;H_rad", kinetics = ArrheniusEP( - A = (1.06e+11, 'cm^3/(mol*s)'), - n = 1.21, + A = (8.15e+12, 'cm^3/(mol*s)'), + n = 0, alpha = 0, - E0 = (-0.95, 'kcal/mol'), + E0 = (0.76, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 1, - shortDesc = u"""A.G. Vandeputte""", + rank = 5, + shortDesc = u"""Cobos, C.J and Troe, J. [106] Transition state theory.""", longDesc = u""" -""", -) +[106] Cobos,C.J.;Troe,J.J. Chem. Phys 1985, 83,1010. -entry( - index = 482, - label = "C_rad/H2/S;H_rad", - kinetics = ArrheniusEP( - A = (5e+11, 'cm^3/(mol*s)'), - n = 0.65, - alpha = 0, - E0 = (-0.37, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 1, - shortDesc = u"""A.G. Vandeputte""", - longDesc = -u""" -""", -) +Transition state theory. H+O2 -->HO2 -entry( - index = 483, - label = "SsJ-H;H_rad", - kinetics = ArrheniusEP( - A = (7.07e+12, 'cm^3/(mol*s)'), - n = 0.56, - alpha = 0, - E0 = (-0.08, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 1, - shortDesc = u"""A.G. Vandeputte""", - longDesc = -u""" -""", -) +C.D.W. divided rate expression by 2, to get rate of addition per site -entry( - index = 484, - label = "SsJ-S2s;C_rad/Cs3", - kinetics = ArrheniusEP( - A = (3.94e+09, 'cm^3/(mol*s)'), - n = 1.25, - alpha = 0, - E0 = (-0.74, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 1, - shortDesc = u"""A.G. Vandeputte""", - longDesc = -u""" +Moved from R_Addition_MultipleBond on 3-Jun-2010, JDM. """, ) entry( - index = 485, - label = "SsJ-Cs;C_rad/H2/Cs", - kinetics = ArrheniusEP( - A = (8.94e+07, 'cm^3/(mol*s)'), - n = 1.54, - alpha = 0, - E0 = (-1.32, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 1, - shortDesc = u"""A.G. Vandeputte, calculated""", -) - -entry( - index = 486, - label = "SsJ-Cs;C_methyl", + index = 481, + label = "SsJ-Cs;SsJ-Cs", kinetics = ArrheniusEP( - A = (8.94e+07, 'cm^3/(mol*s)'), - n = 1.54, + A = (1.06e+11, 'cm^3/(mol*s)'), + n = 1.21, alpha = 0, - E0 = (-1.32, 'kcal/mol'), + E0 = (-0.95, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), rank = 1, - shortDesc = u"""A.G. Vandeputte, calculated""", + shortDesc = u"""A.G. Vandeputte""", ) entry( - index = 487, - label = "SsJ-Cs;C_rad/Cs3", + index = 482, + label = "C_rad/H2/S;H_rad", kinetics = ArrheniusEP( - A = (8.94e+07, 'cm^3/(mol*s)'), - n = 1.54, + A = (5e+11, 'cm^3/(mol*s)'), + n = 0.65, alpha = 0, - E0 = (-1.32, 'kcal/mol'), + E0 = (-0.37, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), rank = 1, - shortDesc = u"""A.G. Vandeputte, calculated""", -) - -entry( - index = 481, - label = "O2_birad;H_rad", - kinetics = ArrheniusEP( - A = (8.15e+12, 'cm^3/(mol*s)'), - n = 0, - alpha = 0, - E0 = (0.76, 'kcal/mol'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 3, - shortDesc = u"""Cobos, C.J and Troe, J. [106] Transition state theory.""", - longDesc = -u""" -[106] Cobos,C.J.;Troe,J.J. Chem. Phys 1985, 83,1010. - -Transition state theory. H+O2 -->HO2 - -C.D.W. divided rate expression by 2, to get rate of addition per site - -Moved from R_Addition_MultipleBond on 3-Jun-2010, JDM. -""", + shortDesc = u"""A.G. Vandeputte""", ) entry( @@ -1880,7 +1790,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran et al. [8] From Lenhardt et al. [143]. (Measured at 300K) (n-butyl not methyl)""", longDesc = u""" @@ -1920,6 +1830,21 @@ """, ) +entry( + index = 483, + label = "SsJ-H;H_rad", + kinetics = ArrheniusEP( + A = (7.07e+12, 'cm^3/(mol*s)'), + n = 0.56, + alpha = 0, + E0 = (-0.08, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 1, + shortDesc = u"""A.G. Vandeputte""", +) + entry( index = 483, label = "O2_birad;C_pri_rad", @@ -1931,7 +1856,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran et al. [8] From Lenhardt et al. [143]. (Measured at 300K)""", longDesc = u""" @@ -1969,6 +1894,21 @@ """, ) +entry( + index = 484, + label = "SsJ-S2s;C_rad/Cs3", + kinetics = ArrheniusEP( + A = (3.94e+09, 'cm^3/(mol*s)'), + n = 1.25, + alpha = 0, + E0 = (-0.74, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 1, + shortDesc = u"""A.G. Vandeputte""", +) + entry( index = 484, label = "O2_birad;C_sec_rad", @@ -1980,7 +1920,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran et al. [8]. (Estimated at 300K)""", longDesc = u""" @@ -2004,6 +1944,21 @@ """, ) +entry( + index = 485, + label = "SsJ-Cs;C_rad/H2/Cs", + kinetics = ArrheniusEP( + A = (8.94e+07, 'cm^3/(mol*s)'), + n = 1.54, + alpha = 0, + E0 = (-1.32, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 1, + shortDesc = u"""A.G. Vandeputte, calculated""", +) + entry( index = 485, label = "O2_birad;C_ter_rad", @@ -2015,7 +1970,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Curran et al. [8] From Lenhardt et al. [143]. (Measured at 300K)""", longDesc = u""" @@ -2053,6 +2008,21 @@ """, ) +entry( + index = 486, + label = "SsJ-Cs;C_methyl", + kinetics = ArrheniusEP( + A = (8.94e+07, 'cm^3/(mol*s)'), + n = 1.54, + alpha = 0, + E0 = (-1.32, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 1, + shortDesc = u"""A.G. Vandeputte, calculated""", +) + entry( index = 486, label = "O2_birad;Cd_pri_rad", @@ -2064,7 +2034,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Bozzelli et al. [144] RRKM extrapolation ( adjusted to match data).""", longDesc = u""" @@ -2075,6 +2045,21 @@ """, ) +entry( + index = 487, + label = "SsJ-Cs;C_rad/Cs3", + kinetics = ArrheniusEP( + A = (8.94e+07, 'cm^3/(mol*s)'), + n = 1.54, + alpha = 0, + E0 = (-1.32, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 1, + shortDesc = u"""A.G. Vandeputte, calculated""", +) + entry( index = 488, label = "O2_birad;Cb_rad", @@ -2086,7 +2071,7 @@ Tmin = (297, 'K'), Tmax = (473, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Yu, T. and Lin, M.C. [145]""", longDesc = u""" @@ -2108,7 +2093,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Bozzelli et al. [144] RRKM extrapolation.""", longDesc = u""" @@ -2130,7 +2115,7 @@ Tmin = (200, 'K'), Tmax = (300, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Atkinson et al [96] literature review.""", longDesc = u""" @@ -2152,11 +2137,8 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""A.G. Vandeputte""", - longDesc = -u""" -""", ) entry( @@ -2170,7 +2152,7 @@ Tmin = (200, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Harding et al. (2007HAR/KLI3789-3801), value devided by 2 to account for two addition sites""", ) @@ -2185,7 +2167,7 @@ Tmin = (200, 'K'), Tmax = (2000, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Estimated by 495""", ) @@ -2200,7 +2182,7 @@ Tmin = (200, 'K'), Tmax = (2000, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Estimated by 495""", ) @@ -2215,7 +2197,7 @@ Tmin = (200, 'K'), Tmax = (2000, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Estimated by 495""", ) @@ -2230,7 +2212,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang (1991) Chemical kinetic data base for combustion chemistry. Part V. Propene Literature review""", ) @@ -2245,7 +2227,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang (1991) Chemical kinetic data base for combustion chemistry. Part V. Propene Literature review""", ) @@ -2260,7 +2242,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang (1991) Chemical kinetic data base for combustion chemistry. Part V. Propene Literature review""", ) @@ -2275,7 +2257,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang (1991) Chemical kinetic data base for combustion chemistry. Part V. Propene Literature review""", ) @@ -2290,7 +2272,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""Tsang (1991) Chemical kinetic data base for combustion chemistry. Part V. Propene Literature review""", ) @@ -2305,7 +2287,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""Better estimate then averaging out, Tsang (1991) Chemical kinetic data base for combustion chemistry. Part V. Propene Literature review""", ) @@ -2313,16 +2295,17 @@ index = 505, label = "Cd_allenic;Cd_allenic", kinetics = ArrheniusEP( - A = (4.29E+9, 'cm^3/(mol*s)'), + A = (4.29e+09, 'cm^3/(mol*s)'), n = 0.8, alpha = 0, E0 = (-1.03, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""2007GEO/MIL4259-4268""", - longDesc = """ + longDesc = +u""" A. G. Vandeputte Some estimated values for propyne recombination reactions """, @@ -2332,16 +2315,17 @@ index = 506, label = "Cd_allenic;C_methyl", kinetics = ArrheniusEP( - A = (5.00E+12, 'cm^3/(mol*s)'), + A = (5e+12, 'cm^3/(mol*s)'), n = 0, alpha = 0, E0 = (0, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""1987WU/KER6291""", - longDesc = """ + longDesc = +u""" Estimated value, agrees with 1987WU/KER6291 """, ) @@ -2350,14 +2334,14 @@ index = 507, label = "Cd_allenic;H_rad", kinetics = ArrheniusEP( - A = (1.00E+13, 'cm^3/(mol*s)'), + A = (1e+13, 'cm^3/(mol*s)'), n = 0, alpha = 0, E0 = (0, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""A. G. Vandeputte estimated value""", ) @@ -2365,14 +2349,14 @@ index = 508, label = "C_rad_cyclopentadiene;H_rad", kinetics = ArrheniusEP( - A = (5.00E+14, 'cm^3/(mol*s)'), + A = (5e+14, 'cm^3/(mol*s)'), n = 0, alpha = 0, E0 = (0, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""From 2001 Roy IJCK high-P value""", ) @@ -2380,14 +2364,14 @@ index = 509, label = "C_rad_cyclopentadiene;C_methyl", kinetics = ArrheniusEP( - A = (8.34E+15, 'cm^3/(mol*s)'), + A = (8.34e+15, 'cm^3/(mol*s)'), n = -0.7, alpha = 0, E0 = (0.5, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Sharma J. Phys. Chem. A 113 8871 - 8882 (2009)""", ) @@ -2395,14 +2379,14 @@ index = 510, label = "C_rad_cyclopentadiene;C_rad_cyclopentadiene", kinetics = ArrheniusEP( - A = (5.00E+13, 'cm^3/(mol*s)'), + A = (5e+13, 'cm^3/(mol*s)'), n = 0, alpha = 0, E0 = (0, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""A. G. Vandeputte estimated value""", ) @@ -2410,14 +2394,14 @@ index = 511, label = "H_rad;C_rad/H/CdCd", kinetics = ArrheniusEP( - A = (2.00E+13, 'cm^3/(mol*s)'), + A = (2e+13, 'cm^3/(mol*s)'), n = 0, alpha = 0, E0 = (0, 'kcal/mol'), Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 5, + rank = 10, shortDesc = u"""A. G. Vandeputte estimated value""", ) @@ -2470,7 +2454,7 @@ Tmin = (300, 'K'), Tmax = (2500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""J. Troe""", longDesc = u""" @@ -2508,7 +2492,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""GA Jonas x 3 for spinorbit""", ) diff --git a/input/kinetics/families/R_Recombination/training/dictionary.txt b/input/kinetics/families/R_Recombination/training/dictionary.txt index 93db0664e8..d81d362799 100644 --- a/input/kinetics/families/R_Recombination/training/dictionary.txt +++ b/input/kinetics/families/R_Recombination/training/dictionary.txt @@ -1,3 +1,87 @@ +CH3NO2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 N u0 p0 c+1 {1,S} {3,D} {4,S} +3 O u0 p2 c0 {2,D} +4 O u0 p3 c-1 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} + +NO2-2 +multiplicity 2 +1 N u0 p1 c0 {2,D} {3,S} +2 O u0 p2 c0 {1,D} +3 * O u1 p2 c0 {1,S} + +O2 +multiplicity 3 +1 * O u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} + +NHNH2 +multiplicity 2 +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 * N u1 p1 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +HSS +multiplicity 2 +1 S u0 p2 c0 {2,S} {3,S} +2 * S u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} + +CH3 +multiplicity 2 +1 * C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +C6H6-2 +1 C u0 p0 c0 {2,T} {7,S} +2 C u0 p0 c0 {1,T} {6,S} +3 C u0 p0 c0 {4,D} {5,D} +4 C u0 p0 c0 {3,D} {8,S} {9,S} +5 *2 C u0 p0 c0 {3,D} {6,S} {10,S} +6 *1 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} + +C6H6-3 +1 C u0 p0 c0 {3,T} {7,S} +2 C u0 p0 c0 {4,T} {8,S} +3 C u0 p0 c0 {1,T} {5,S} +4 C u0 p0 c0 {2,T} {6,S} +5 *1 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +6 *2 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} + +C3H7O2 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 O u0 p2 c0 {1,S} {5,S} +4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +5 O u1 p2 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + C7H10 1 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} 2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} @@ -17,68 +101,12 @@ C7H10 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {7,S} -C3H7 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 * C u1 p0 c0 {1,S} {9,S} {10,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} - -N2O5 -1 N u0 p0 c+1 {3,S} {4,D} {5,S} -2 N u0 p0 c+1 {3,S} {6,D} {7,S} -3 O u0 p2 c0 {1,S} {2,S} -4 O u0 p2 c0 {1,D} -5 O u0 p3 c-1 {1,S} -6 O u0 p2 c0 {2,D} -7 O u0 p3 c-1 {2,S} - -N2O4 -1 N u0 p0 c+1 {2,S} {3,S} {4,D} -2 N u0 p0 c+1 {1,S} {5,D} {6,S} -3 O u0 p3 c-1 {1,S} -4 O u0 p2 c0 {1,D} -5 O u0 p2 c0 {2,D} -6 O u0 p3 c-1 {2,S} - -1-hydroxybutylO2 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {5,S} {6,S} {11,S} -4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} -5 O u0 p2 c0 {3,S} {15,S} -6 O u0 p2 c0 {3,S} {16,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 O u1 p2 c0 {6,S} - -NO -multiplicity 2 -1 * N u1 p1 c0 {2,D} -2 O u0 p2 c0 {1,D} - -CH3O2 +HSOO multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +1 S u0 p2 c0 {2,S} {4,S} 2 O u0 p2 c0 {1,S} {3,S} 3 O u1 p2 c0 {2,S} 4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} C2H5O2 multiplicity 2 @@ -92,122 +120,93 @@ multiplicity 2 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} -1-hydroxybutyl -multiplicity 2 -1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} -3 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -4 * C u1 p0 c0 {3,S} {5,S} {13,S} -5 O u0 p2 c0 {4,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} - -O2 -multiplicity 3 -1 * O u1 p2 c0 {2,S} -2 O u1 p2 c0 {1,S} - -CH3 +H multiplicity 2 -1 * C u1 p0 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} +1 * H u1 p0 c0 -C3H7O2 -multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} -2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -3 O u0 p2 c0 {1,S} {5,S} -4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} -5 O u1 p2 c0 {3,S} +C4H10 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +4 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} -C5H5 -multiplicity 2 -1 C u0 p0 c0 {2,D} {5,S} {6,S} -2 C u0 p0 c0 {1,D} {3,S} {7,S} -3 C u0 p0 c0 {2,S} {4,D} {8,S} -4 C u0 p0 c0 {3,D} {5,S} {9,S} -5 * C u1 p0 c0 {1,S} {4,S} {10,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} - -C2H5 +CH3NH multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 * C u1 p0 c0 {1,S} {6,S} {7,S} -3 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 * N u1 p1 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} - -NO3 -multiplicity 2 -1 N u0 p1 c0 {2,S} {3,D} -2 O u0 p2 c0 {1,S} {4,S} -3 O u0 p2 c0 {1,D} -4 O u1 p2 c0 {2,S} +6 H u0 p0 c0 {1,S} -NO3-2 +NJCO multiplicity 2 -1 N u0 p0 c+1 {2,D} {3,S} {4,S} -2 O u0 p2 c0 {1,D} -3 * O u1 p2 c0 {1,S} -4 O u0 p3 c-1 {1,S} +1 * N u1 p1 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 O u0 p2 c0 {2,D} OH multiplicity 2 1 * O u1 p2 c0 {2,S} 2 H u0 p0 c0 {1,S} -NO2 -multiplicity 2 -1 * N u1 p0 c+1 {2,S} {3,D} -2 O u0 p3 c-1 {1,S} -3 O u0 p2 c0 {1,D} - -NO2-2 +CH3O2 multiplicity 2 -1 N u0 p1 c0 {2,D} {3,S} -2 O u0 p2 c0 {1,D} -3 * O u1 p2 c0 {1,S} - -CH3NO2 -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 N u0 p0 c+1 {1,S} {3,D} {4,S} -3 O u0 p2 c0 {2,D} -4 O u0 p3 c-1 {2,S} +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 O u0 p2 c0 {1,S} {3,S} +3 O u1 p2 c0 {2,S} +4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -C2H6 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 H u0 p0 c0 {1,S} +C3H7 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 * C u1 p0 c0 {1,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +C3H4 +1 C u0 p0 c0 {2,T} {4,S} +2 C u0 p0 c0 {1,T} {3,S} +3 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *2 H u0 p0 c0 {3,S} + +C3H3 +multiplicity 2 +1 * C u1 p0 c0 {2,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} + +NH2OOH +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {3,S} +3 O u0 p2 c0 {2,S} {6,S} 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} C3H8 1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} @@ -222,76 +221,47 @@ C3H8 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} -C4H10 -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} -3 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -4 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} - -CN -multiplicity 2 -1 * C u1 p0 c0 {2,T} -2 N u0 p1 c0 {1,T} - -NCCN +NCOH 1 N u0 p1 c0 {2,T} 2 C u0 p0 c0 {1,T} {3,S} -3 C u0 p0 c0 {2,S} {4,T} -4 N u0 p1 c0 {3,T} - -NCN -multiplicity 3 -1 * N u1 p1 c0 {2,D} -2 C u0 p0 c0 {1,D} {3,D} -3 N u1 p1 c0 {2,D} +3 O u0 p2 c0 {2,S} {4,S} +4 H u0 p0 c0 {3,S} -NCNCN +NCOJ multiplicity 2 -1 N u0 p1 c0 {2,T} -2 C u0 p0 c0 {1,T} {3,S} -3 N u0 p1 c0 {2,S} {4,D} -4 C u0 p0 c0 {3,D} {5,D} -5 N u1 p1 c0 {4,D} +1 N u0 p1 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 * O u1 p2 c0 {2,S} -HNCN_r +NO2 multiplicity 2 -1 N u0 p1 c0 {2,D} {4,S} -2 C u0 p0 c0 {1,D} {3,D} -3 * N u1 p1 c0 {2,D} -4 H u0 p0 c0 {1,S} +1 * N u1 p0 c+1 {2,S} {3,D} +2 O u0 p3 c-1 {1,S} +3 O u0 p2 c0 {1,D} -HNCN_p +NO3 multiplicity 2 -1 N u0 p1 c0 {2,D} {4,S} -2 C u0 p0 c0 {1,D} {3,D} -3 N u1 p1 c0 {2,D} -4 H u0 p0 c0 {1,S} +1 N u0 p1 c0 {2,S} {3,D} +2 O u0 p2 c0 {1,S} {4,S} +3 O u0 p2 c0 {1,D} +4 O u1 p2 c0 {2,S} -HONCNH -1 O u0 p2 c0 {2,S} {5,S} -2 N u0 p1 c0 {1,S} {3,D} -3 C u0 p0 c0 {2,D} {4,D} -4 N u0 p1 c0 {3,D} {6,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {4,S} +N2O5 +1 N u0 p0 c+1 {3,S} {4,D} {5,S} +2 N u0 p0 c+1 {3,S} {6,D} {7,S} +3 O u0 p2 c0 {1,S} {2,S} +4 O u0 p2 c0 {1,D} +5 O u0 p3 c-1 {1,S} +6 O u0 p2 c0 {2,D} +7 O u0 p3 c-1 {2,S} -CH3O -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 * O u1 p2 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} +N2O4 +1 N u0 p0 c+1 {2,S} {3,S} {4,D} +2 N u0 p0 c+1 {1,S} {5,D} {6,S} +3 O u0 p3 c-1 {1,S} +4 O u0 p2 c0 {1,D} +5 O u0 p2 c0 {2,D} +6 O u0 p3 c-1 {2,S} CH3ONO 1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} @@ -302,137 +272,200 @@ CH3ONO 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} -SH -multiplicity 2 -1 * S u1 p2 c0 {2,S} -2 H u0 p0 c0 {1,S} - -HSOO -multiplicity 2 -1 S u0 p2 c0 {2,S} {4,S} -2 O u0 p2 c0 {1,S} {3,S} -3 O u1 p2 c0 {2,S} -4 H u0 p0 c0 {1,S} - -S2 -multiplicity 3 -1 * S u1 p2 c0 {2,S} -2 S u1 p2 c0 {1,S} - -HSS -multiplicity 2 -1 S u0 p2 c0 {2,S} {3,S} -2 * S u1 p2 c0 {1,S} -3 H u0 p0 c0 {1,S} - -HSSH -1 S u0 p2 c0 {2,S} {3,S} -2 S u0 p2 c0 {1,S} {4,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {2,S} - -H2SS -1 S u0 p1 c0 {2,S} {3,S} {4,D} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 S u0 p2 c0 {1,D} +C7H8-3 +1 C u0 p0 c0 {6,D} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {4,D} {11,S} +3 C u0 p0 c0 {2,S} {5,D} {12,S} +4 C u0 p0 c0 {2,D} {6,S} {10,S} +5 C u0 p0 c0 {3,D} {7,S} {13,S} +6 C u0 p0 c0 {1,D} {4,S} {7,S} +7 *1 C u0 p0 c0 {5,S} {6,S} {14,S} {15,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 *2 H u0 p0 c0 {7,S} -HOONO -1 O u0 p2 c0 {2,S} {5,S} -2 O u0 p2 c0 {1,S} {3,S} -3 N u0 p1 c0 {2,S} {4,D} -4 O u0 p2 c0 {3,D} -5 H u0 p0 c0 {1,S} +C7H8-2 +1 C u0 p0 c0 {2,B} {4,B} {9,S} +2 C u0 p0 c0 {1,B} {3,B} {10,S} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {1,B} {6,B} {8,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {4,B} {5,B} {7,S} +7 *1 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 *2 H u0 p0 c0 {7,S} -N2H4 -1 N u0 p1 c0 {2,S} {3,S} {4,S} -2 N u0 p1 c0 {1,S} {5,S} {6,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} +C9H8-3 +1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {5,B} +3 C u0 p0 c0 {2,B} {6,S} {7,B} +4 *1 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {2,B} {8,B} {13,S} +6 C u0 p0 c0 {3,S} {4,D} {17,S} +7 C u0 p0 c0 {3,B} {9,B} {16,S} +8 C u0 p0 c0 {5,B} {9,B} {14,S} +9 C u0 p0 c0 {7,B} {8,B} {15,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 *2 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {6,S} -NH2 -multiplicity 2 -1 * N u1 p1 c0 {2,S} {3,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} +C9H8-2 +1 *1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {5,B} {13,S} +3 C u0 p0 c0 {1,B} {6,B} {14,S} +4 C u0 p0 c0 {5,B} {6,B} {11,S} +5 C u0 p0 c0 {2,B} {4,B} {10,S} +6 C u0 p0 c0 {3,B} {4,B} {12,S} +7 *2 C u0 p0 c0 {1,S} {9,D} {15,S} +8 C u0 p0 c0 {9,D} {16,S} {17,S} +9 C u0 p0 c0 {7,D} {8,D} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} -H -multiplicity 2 -1 * H u1 p0 c0 +C7H8-4 +1 C u0 p0 c0 {6,D} {8,S} {9,S} +2 C u0 p0 c0 {4,D} {6,S} {10,S} +3 C u0 p0 c0 {5,D} {6,S} {11,S} +4 C u0 p0 c0 {2,D} {7,S} {12,S} +5 C u0 p0 c0 {3,D} {7,S} {13,S} +6 C u0 p0 c0 {1,D} {2,S} {3,S} +7 *1 C u0 p0 c0 {4,S} {5,S} {14,S} {15,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 *2 H u0 p0 c0 {7,S} -NJCO +C6H7-3 multiplicity 2 -1 * N u1 p1 c0 {2,D} -2 C u0 p0 c0 {1,D} {3,D} -3 O u0 p2 c0 {2,D} +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 C u0 p0 c0 {2,D} {5,S} {11,S} +5 C u0 p0 c0 {3,D} {4,S} {10,S} +6 * C u1 p0 c0 {2,S} {12,S} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} -NCOJ +C6H7-2 multiplicity 2 -1 N u0 p1 c0 {2,T} -2 C u0 p0 c0 {1,T} {3,S} -3 * O u1 p2 c0 {2,S} - -HNCO -1 N u0 p1 c0 {2,D} {4,S} -2 C u0 p0 c0 {1,D} {3,D} -3 O u0 p2 c0 {2,D} -4 H u0 p0 c0 {1,S} - -NCOH -1 N u0 p1 c0 {2,T} -2 C u0 p0 c0 {1,T} {3,S} -3 O u0 p2 c0 {2,S} {4,S} -4 H u0 p0 c0 {3,S} +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 * C u1 p0 c0 {2,S} {5,S} {10,S} +4 C u0 p0 c0 {2,D} {6,S} {13,S} +5 C u0 p0 c0 {3,S} {6,D} {11,S} +6 C u0 p0 c0 {4,S} {5,D} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {4,S} -HO2 +C6H7-5 multiplicity 2 -1 * O u1 p2 c0 {2,S} -2 O u0 p2 c0 {1,S} {3,S} -3 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,D} {9,S} +4 C u0 p0 c0 {1,S} {5,D} {10,S} +5 C u0 p0 c0 {2,S} {4,D} {11,S} +6 * C u1 p0 c0 {2,S} {12,S} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} -NH2OOH -1 N u0 p1 c0 {2,S} {4,S} {5,S} -2 O u0 p2 c0 {1,S} {3,S} -3 O u0 p2 c0 {2,S} {6,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {3,S} +C6H7-4 +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u0 p0 c0 {2,S} {5,D} {10,S} +4 C u0 p0 c0 {2,D} {6,S} {13,S} +5 C u0 p0 c0 {3,D} {6,S} {11,S} +6 * C u1 p0 c0 {4,S} {5,S} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {4,S} -NH2OO +C6H7-6 multiplicity 2 -1 N u0 p1 c0 {2,S} {4,S} {5,S} -2 O u0 p2 c0 {1,S} {3,S} -3 O u1 p2 c0 {2,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 C u0 p0 c0 {2,D} {5,S} {10,S} +5 C u0 p0 c0 {3,D} {4,S} {11,S} +6 * C u1 p0 c0 {1,S} {12,S} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} -CH3NHNH2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 N u0 p1 c0 {1,S} {3,S} {7,S} -3 N u0 p1 c0 {2,S} {8,S} {9,S} +C2H6 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} -CH3NH +C2H5 multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 * N u1 p1 c0 {1,S} {3,S} -3 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 * C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} -NHNH2 +CH3O multiplicity 2 -1 N u0 p1 c0 {2,S} {4,S} {5,S} -2 * N u1 p1 c0 {1,S} {3,S} -3 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 * O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} @@ -452,6 +485,59 @@ C6H8 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} +C7H7 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {8,S} +3 C u0 p0 c0 {1,B} {6,B} {12,S} +4 C u0 p0 c0 {2,B} {5,B} {9,S} +5 C u0 p0 c0 {4,B} {6,B} {10,S} +6 C u0 p0 c0 {3,B} {5,B} {11,S} +7 * C u1 p0 c0 {1,S} {13,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} + +1-hydroxybutylO2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 O u0 p2 c0 {3,S} {15,S} +6 O u0 p2 c0 {3,S} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 O u1 p2 c0 {6,S} + +C7H8 +1 C u0 p0 c0 {2,B} {3,B} {9,S} +2 C u0 p0 c0 {1,B} {5,B} {8,S} +3 C u0 p0 c0 {1,B} {4,B} {10,S} +4 C u0 p0 c0 {3,B} {6,B} {11,S} +5 C u0 p0 c0 {2,B} {6,B} {12,S} +6 *1 C u0 p0 c0 {4,B} {5,B} {7,S} +7 *2 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} + C6H7 multiplicity 2 1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} @@ -468,133 +554,126 @@ multiplicity 2 12 H u0 p0 c0 {6,S} 13 H u0 p0 c0 {4,S} -C6H8-2 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} -2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {5,D} {11,S} -4 C u0 p0 c0 {1,S} {6,D} {12,S} -5 C u0 p0 c0 {3,D} {6,S} {13,S} -6 C u0 p0 c0 {4,D} {5,S} {14,S} -7 *2 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} +C6H6 +1 C u0 p0 c0 {3,D} {5,D} +2 C u0 p0 c0 {4,D} {6,D} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 *1 C u0 p0 c0 {1,D} {6,S} {11,S} +6 *2 C u0 p0 c0 {2,D} {5,S} {12,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} -C6H7-2 +C6H5 multiplicity 2 -1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {3,S} {4,D} -3 * C u1 p0 c0 {2,S} {5,S} {10,S} -4 C u0 p0 c0 {2,D} {6,S} {13,S} -5 C u0 p0 c0 {3,S} {6,D} {11,S} -6 C u0 p0 c0 {4,S} {5,D} {12,S} -7 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,B} {3,B} {8,S} +2 C u0 p0 c0 {1,B} {4,B} {7,S} +3 C u0 p0 c0 {1,B} {5,B} {9,S} +4 C u0 p0 c0 {2,B} {6,B} {10,S} +5 C u0 p0 c0 {3,B} {6,B} {11,S} +6 * C u1 p0 c0 {4,B} {5,B} +7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {4,S} -C6H8-3 -1 *1 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} -2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -3 C u0 p0 c0 {1,S} {2,S} {5,D} -4 C u0 p0 c0 {1,S} {6,D} {12,S} -5 C u0 p0 c0 {3,D} {6,S} {14,S} -6 C u0 p0 c0 {4,D} {5,S} {13,S} -7 H u0 p0 c0 {1,S} -8 *2 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {5,S} +N2H4 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} -C6H7-3 +HOONO +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {3,S} +3 N u0 p1 c0 {2,S} {4,D} +4 O u0 p2 c0 {3,D} +5 H u0 p0 c0 {1,S} + +HNCO +1 N u0 p1 c0 {2,D} {4,S} +2 C u0 p0 c0 {1,D} {3,D} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {1,S} + +C4H6-2 +1 C u0 p0 c0 {3,D} {5,S} {6,S} +2 C u0 p0 c0 {4,D} {7,S} {8,S} +3 C u0 p0 c0 {1,D} {4,S} {9,S} +4 *1 C u0 p0 c0 {2,D} {3,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 *2 H u0 p0 c0 {4,S} + +C4H6-3 +1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 *1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *2 H u0 p0 c0 {4,S} + +NH2OO multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 C u0 p0 c0 {1,S} {4,D} {6,S} -3 C u0 p0 c0 {1,S} {5,D} {9,S} -4 C u0 p0 c0 {2,D} {5,S} {11,S} -5 C u0 p0 c0 {3,D} {4,S} {10,S} -6 * C u1 p0 c0 {2,S} {12,S} {13,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {3,S} +3 O u1 p2 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} -C6H8-4 -1 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} -2 *1 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -3 C u0 p0 c0 {1,S} {2,S} {5,D} -4 C u0 p0 c0 {1,S} {6,D} {12,S} -5 C u0 p0 c0 {3,D} {6,S} {14,S} -6 C u0 p0 c0 {4,D} {5,S} {13,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 *2 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {5,S} +NO3-2 +multiplicity 2 +1 N u0 p0 c+1 {2,D} {3,S} {4,S} +2 O u0 p2 c0 {1,D} +3 * O u1 p2 c0 {1,S} +4 O u0 p3 c-1 {1,S} -C6H7-4 +NO multiplicity 2 -1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {3,S} {4,D} -3 C u0 p0 c0 {2,S} {5,D} {10,S} -4 C u0 p0 c0 {2,D} {6,S} {13,S} -5 C u0 p0 c0 {3,D} {6,S} {11,S} -6 * C u1 p0 c0 {4,S} {5,S} {12,S} +1 * N u1 p1 c0 {2,D} +2 O u0 p2 c0 {1,D} + +1-hydroxybutyl +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +4 * C u1 p0 c0 {3,S} {5,S} {13,S} +5 O u0 p2 c0 {4,S} {14,S} +6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} -C6H8-5 -1 *1 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} -2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -3 C u0 p0 c0 {2,S} {4,D} {6,S} -4 C u0 p0 c0 {1,S} {3,D} {13,S} -5 C u0 p0 c0 {1,S} {6,D} {12,S} -6 C u0 p0 c0 {3,S} {5,D} {14,S} -7 H u0 p0 c0 {1,S} -8 *2 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {6,S} - -C6H7-5 +C3H3O2-2 multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} -2 C u0 p0 c0 {3,D} {5,S} {6,S} -3 C u0 p0 c0 {1,S} {2,D} {9,S} -4 C u0 p0 c0 {1,S} {5,D} {10,S} -5 C u0 p0 c0 {2,S} {4,D} {11,S} -6 * C u1 p0 c0 {2,S} {12,S} {13,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} +1 O u1 p2 c0 {2,S} +2 *2 O u0 p2 c0 {1,S} {5,S} +3 C u0 p0 c0 {4,D} {5,D} +4 C u0 p0 c0 {3,D} {6,S} {7,S} +5 *1 C u0 p0 c0 {2,S} {3,D} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} C6H8-6 1 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} @@ -612,22 +691,6 @@ C6H8-6 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} -C6H7-6 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {4,D} {8,S} -3 C u0 p0 c0 {1,S} {5,D} {9,S} -4 C u0 p0 c0 {2,D} {5,S} {10,S} -5 C u0 p0 c0 {3,D} {4,S} {11,S} -6 * C u1 p0 c0 {1,S} {12,S} {13,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} - C6H8-7 1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} 2 *1 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} @@ -644,74 +707,125 @@ C6H8-7 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} -C10H9 -multiplicity 2 -1 C u0 p0 c0 {2,B} {4,B} {7,S} -2 C u0 p0 c0 {1,B} {3,B} {8,S} -3 C u0 p0 c0 {2,B} {6,B} {13,S} -4 C u0 p0 c0 {1,B} {5,B} {11,S} -5 C u0 p0 c0 {4,B} {6,B} {12,S} -6 C u0 p0 c0 {3,B} {5,B} {14,S} -7 *1 C u0 p0 c0 {1,S} {10,D} {15,S} -8 C u1 p0 c0 {2,S} {16,S} {17,S} -9 C u0 p0 c0 {10,D} {18,S} {19,S} -10 C u0 p0 c0 {7,D} {9,D} -11 H u0 p0 c0 {4,S} +C6H8-4 +1 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {3,D} {6,S} {14,S} +6 C u0 p0 c0 {4,D} {5,S} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 *2 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} + +C6H8-5 +1 *1 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {4,D} {6,S} +4 C u0 p0 c0 {1,S} {3,D} {13,S} +5 C u0 p0 c0 {1,S} {6,D} {12,S} +6 C u0 p0 c0 {3,S} {5,D} {14,S} +7 H u0 p0 c0 {1,S} +8 *2 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {6,S} -15 *2 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {9,S} -C10H8 -multiplicity 3 -1 C u0 p0 c0 {2,B} {3,B} {7,S} -2 C u0 p0 c0 {1,B} {4,B} {9,S} -3 C u0 p0 c0 {1,B} {6,B} {13,S} -4 C u0 p0 c0 {2,B} {5,B} {11,S} -5 C u0 p0 c0 {4,B} {6,B} {12,S} -6 C u0 p0 c0 {3,B} {5,B} {14,S} -7 C u1 p0 c0 {1,S} {15,S} {16,S} -8 C u0 p0 c0 {10,D} {17,S} {18,S} -9 * C u1 p0 c0 {2,S} {10,D} -10 C u0 p0 c0 {8,D} {9,D} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} +C6H8-2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {3,D} {6,S} {13,S} +6 C u0 p0 c0 {4,D} {5,S} {14,S} +7 *2 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} -C3H3 +C6H8-3 +1 *1 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {3,D} {6,S} {14,S} +6 C u0 p0 c0 {4,D} {5,S} {13,S} +7 H u0 p0 c0 {1,S} +8 *2 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} + +CN multiplicity 2 -1 * C u1 p0 c0 {2,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {3,T} -3 C u0 p0 c0 {2,T} {6,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {3,S} +1 * C u1 p0 c0 {2,T} +2 N u0 p1 c0 {1,T} -C7H7 +C3H4-2 +1 C u0 p0 c0 {2,D} {3,D} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 *1 C u0 p0 c0 {1,D} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 *2 H u0 p0 c0 {3,S} + +HSSH +1 S u0 p2 c0 {2,S} {3,S} +2 S u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +HO2 multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {7,S} -2 C u0 p0 c0 {1,B} {4,B} {8,S} -3 C u0 p0 c0 {1,B} {6,B} {12,S} -4 C u0 p0 c0 {2,B} {5,B} {9,S} -5 C u0 p0 c0 {4,B} {6,B} {10,S} -6 C u0 p0 c0 {3,B} {5,B} {11,S} -7 * C u1 p0 c0 {1,S} {13,S} {14,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} +1 * O u1 p2 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} + +NCNCN +multiplicity 2 +1 N u0 p1 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 N u0 p1 c0 {2,S} {4,D} +4 C u0 p0 c0 {3,D} {5,D} +5 N u1 p1 c0 {4,D} + +C10H9-4 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {10,D} +3 C u0 p0 c0 {2,S} {4,B} {6,B} +4 C u0 p0 c0 {3,B} {5,S} {7,B} +5 * C u1 p0 c0 {1,S} {4,S} {13,S} +6 C u0 p0 c0 {3,B} {8,B} {14,S} +7 C u0 p0 c0 {4,B} {9,B} {15,S} +8 C u0 p0 c0 {6,B} {9,B} {16,S} +9 C u0 p0 c0 {7,B} {8,B} {17,S} +10 C u0 p0 c0 {2,D} {18,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} C10H10 1 *2 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} @@ -735,58 +849,27 @@ C10H10 19 H u0 p0 c0 {5,S} 20 H u0 p0 c0 {10,S} -C3H3-2 +C10H9-3 multiplicity 2 -1 C u0 p0 c0 {2,D} {4,S} {5,S} -2 C u0 p0 c0 {1,D} {3,D} -3 * C u1 p0 c0 {2,D} {6,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {3,S} - -C10H10-2 -1 *2 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} -2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 C u0 p0 c0 {2,B} {6,B} {14,S} -4 C u0 p0 c0 {2,B} {8,B} {18,S} -5 *1 C u0 p0 c0 {1,S} {10,D} {13,S} -6 C u0 p0 c0 {3,B} {7,B} {15,S} -7 C u0 p0 c0 {6,B} {8,B} {16,S} -8 C u0 p0 c0 {4,B} {7,B} {17,S} -9 C u0 p0 c0 {10,D} {19,S} {20,S} -10 C u0 p0 c0 {5,D} {9,D} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {9,S} - -C10H10-3 -1 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} -2 *1 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} -3 C u0 p0 c0 {1,S} {2,S} {10,D} -4 C u0 p0 c0 {1,S} {5,B} {6,B} -5 C u0 p0 c0 {2,S} {4,B} {7,B} -6 C u0 p0 c0 {4,B} {9,B} {16,S} -7 C u0 p0 c0 {5,B} {8,B} {15,S} -8 C u0 p0 c0 {7,B} {9,B} {17,S} -9 C u0 p0 c0 {6,B} {8,B} {18,S} -10 C u0 p0 c0 {3,D} {19,S} {20,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 *2 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {10,S} -20 H u0 p0 c0 {10,S} +1 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,B} {6,B} +3 C u0 p0 c0 {2,B} {4,S} {7,B} +4 C u0 p0 c0 {3,S} {5,S} {10,D} +5 * C u1 p0 c0 {1,S} {4,S} {13,S} +6 C u0 p0 c0 {2,B} {9,B} {15,S} +7 C u0 p0 c0 {3,B} {8,B} {14,S} +8 C u0 p0 c0 {7,B} {9,B} {16,S} +9 C u0 p0 c0 {6,B} {8,B} {17,S} +10 C u0 p0 c0 {4,D} {18,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} C10H9-2 multiplicity 2 @@ -832,28 +915,6 @@ C10H10-4 19 H u0 p0 c0 {10,S} 20 H u0 p0 c0 {10,S} -C10H9-3 -multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} -2 C u0 p0 c0 {1,S} {3,B} {6,B} -3 C u0 p0 c0 {2,B} {4,S} {7,B} -4 C u0 p0 c0 {3,S} {5,S} {10,D} -5 * C u1 p0 c0 {1,S} {4,S} {13,S} -6 C u0 p0 c0 {2,B} {9,B} {15,S} -7 C u0 p0 c0 {3,B} {8,B} {14,S} -8 C u0 p0 c0 {7,B} {9,B} {16,S} -9 C u0 p0 c0 {6,B} {8,B} {17,S} -10 C u0 p0 c0 {4,D} {18,S} {19,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {10,S} -19 H u0 p0 c0 {10,S} - C10H10-5 1 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} 2 *1 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} @@ -876,235 +937,85 @@ C10H10-5 19 H u0 p0 c0 {10,S} 20 H u0 p0 c0 {10,S} -C10H9-4 -multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} -2 C u0 p0 c0 {1,S} {3,S} {10,D} -3 C u0 p0 c0 {2,S} {4,B} {6,B} -4 C u0 p0 c0 {3,B} {5,S} {7,B} -5 * C u1 p0 c0 {1,S} {4,S} {13,S} -6 C u0 p0 c0 {3,B} {8,B} {14,S} -7 C u0 p0 c0 {4,B} {9,B} {15,S} -8 C u0 p0 c0 {6,B} {9,B} {16,S} -9 C u0 p0 c0 {7,B} {8,B} {17,S} -10 C u0 p0 c0 {2,D} {18,S} {19,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {10,S} -19 H u0 p0 c0 {10,S} - -C6H5 +SH multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {8,S} -2 C u0 p0 c0 {1,B} {4,B} {7,S} -3 C u0 p0 c0 {1,B} {5,B} {9,S} -4 C u0 p0 c0 {2,B} {6,B} {10,S} -5 C u0 p0 c0 {3,B} {6,B} {11,S} -6 * C u1 p0 c0 {4,B} {5,B} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} +1 * S u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} -C9H8 -1 *2 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} -2 *1 C u0 p0 c0 {1,S} {3,B} {4,B} -3 C u0 p0 c0 {2,B} {6,B} {15,S} -4 C u0 p0 c0 {2,B} {7,B} {16,S} -5 C u0 p0 c0 {6,B} {7,B} {13,S} -6 C u0 p0 c0 {3,B} {5,B} {12,S} -7 C u0 p0 c0 {4,B} {5,B} {14,S} -8 C u0 p0 c0 {1,S} {9,T} -9 C u0 p0 c0 {8,T} {17,S} -10 H u0 p0 c0 {1,S} +C10H10-2 +1 *2 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {6,B} {14,S} +4 C u0 p0 c0 {2,B} {8,B} {18,S} +5 *1 C u0 p0 c0 {1,S} {10,D} {13,S} +6 C u0 p0 c0 {3,B} {7,B} {15,S} +7 C u0 p0 c0 {6,B} {8,B} {16,S} +8 C u0 p0 c0 {4,B} {7,B} {17,S} +9 C u0 p0 c0 {10,D} {19,S} {20,S} +10 C u0 p0 c0 {5,D} {9,D} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {9,S} - -C9H8-2 -1 *1 C u0 p0 c0 {2,B} {3,B} {7,S} -2 C u0 p0 c0 {1,B} {5,B} {13,S} -3 C u0 p0 c0 {1,B} {6,B} {14,S} -4 C u0 p0 c0 {5,B} {6,B} {11,S} -5 C u0 p0 c0 {2,B} {4,B} {10,S} -6 C u0 p0 c0 {3,B} {4,B} {12,S} -7 *2 C u0 p0 c0 {1,S} {9,D} {15,S} -8 C u0 p0 c0 {9,D} {16,S} {17,S} -9 C u0 p0 c0 {7,D} {8,D} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {2,S} 14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} 17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} -C9H7 -multiplicity 2 -1 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 C u0 p0 c0 {2,B} {5,B} {8,S} -4 C u0 p0 c0 {2,B} {6,B} {12,S} -5 C u0 p0 c0 {3,B} {7,B} {15,S} -6 C u0 p0 c0 {4,B} {7,B} {13,S} -7 C u0 p0 c0 {5,B} {6,B} {14,S} -8 C u0 p0 c0 {3,S} {9,D} {16,S} -9 * C u1 p0 c0 {1,S} {8,D} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {8,S} - -C9H8-3 -1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -2 C u0 p0 c0 {1,S} {3,B} {5,B} -3 C u0 p0 c0 {2,B} {6,S} {7,B} -4 *1 C u0 p0 c0 {1,S} {6,D} {12,S} -5 C u0 p0 c0 {2,B} {8,B} {13,S} -6 C u0 p0 c0 {3,S} {4,D} {17,S} -7 C u0 p0 c0 {3,B} {9,B} {16,S} -8 C u0 p0 c0 {5,B} {9,B} {14,S} -9 C u0 p0 c0 {7,B} {8,B} {15,S} -10 H u0 p0 c0 {1,S} +C10H10-3 +1 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +2 *1 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {2,S} {10,D} +4 C u0 p0 c0 {1,S} {5,B} {6,B} +5 C u0 p0 c0 {2,S} {4,B} {7,B} +6 C u0 p0 c0 {4,B} {9,B} {16,S} +7 C u0 p0 c0 {5,B} {8,B} {15,S} +8 C u0 p0 c0 {7,B} {9,B} {17,S} +9 C u0 p0 c0 {6,B} {8,B} {18,S} +10 C u0 p0 c0 {3,D} {19,S} {20,S} 11 H u0 p0 c0 {1,S} -12 *2 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {8,S} -15 H u0 p0 c0 {9,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {6,S} - -C3H3O2 -multiplicity 2 -1 O u1 p2 c0 {2,S} -2 *2 O u0 p2 c0 {1,S} {5,S} -3 C u0 p0 c0 {4,T} {6,S} -4 C u0 p0 c0 {3,T} {5,S} -5 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {5,S} -8 H u0 p0 c0 {5,S} - -C3H3O2-2 -multiplicity 2 -1 O u1 p2 c0 {2,S} -2 *2 O u0 p2 c0 {1,S} {5,S} -3 C u0 p0 c0 {4,D} {5,D} -4 C u0 p0 c0 {3,D} {6,S} {7,S} -5 *1 C u0 p0 c0 {2,S} {3,D} {8,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {5,S} - -C3H4 -1 C u0 p0 c0 {2,T} {4,S} -2 C u0 p0 c0 {1,T} {3,S} -3 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 *2 H u0 p0 c0 {3,S} - -C3H4-2 -1 C u0 p0 c0 {2,D} {3,D} -2 C u0 p0 c0 {1,D} {4,S} {5,S} -3 *1 C u0 p0 c0 {1,D} {6,S} {7,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 *2 H u0 p0 c0 {3,S} - -C6H6 -1 C u0 p0 c0 {3,D} {5,D} -2 C u0 p0 c0 {4,D} {6,D} -3 C u0 p0 c0 {1,D} {7,S} {8,S} -4 C u0 p0 c0 {2,D} {9,S} {10,S} -5 *1 C u0 p0 c0 {1,D} {6,S} {11,S} -6 *2 C u0 p0 c0 {2,D} {5,S} {12,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} - -C6H6-2 -1 C u0 p0 c0 {2,T} {7,S} -2 C u0 p0 c0 {1,T} {6,S} -3 C u0 p0 c0 {4,D} {5,D} -4 C u0 p0 c0 {3,D} {8,S} {9,S} -5 *2 C u0 p0 c0 {3,D} {6,S} {10,S} -6 *1 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {6,S} - -C6H6-3 -1 C u0 p0 c0 {3,T} {7,S} -2 C u0 p0 c0 {4,T} {8,S} -3 C u0 p0 c0 {1,T} {5,S} -4 C u0 p0 c0 {2,T} {6,S} -5 *1 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} -6 *2 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 *2 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {10,S} -C4H6 -1 C u0 p0 c0 {2,D} {3,D} -2 C u0 p0 c0 {1,D} {5,S} {6,S} -3 *2 C u0 p0 c0 {1,D} {4,S} {7,S} -4 *1 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} +C3H3-2 +multiplicity 2 +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {3,D} +3 * C u1 p0 c0 {2,D} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} -C4H5 +C3H3O2 multiplicity 2 -1 * C u1 p0 c0 {2,D} {4,S} -2 C u0 p0 c0 {1,D} {5,S} {6,S} -3 C u0 p0 c0 {4,D} {7,S} {8,S} -4 C u0 p0 c0 {1,S} {3,D} {9,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} +1 O u1 p2 c0 {2,S} +2 *2 O u0 p2 c0 {1,S} {5,S} +3 C u0 p0 c0 {4,T} {6,S} +4 C u0 p0 c0 {3,T} {5,S} +5 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} -C4H6-2 -1 C u0 p0 c0 {3,D} {5,S} {6,S} -2 C u0 p0 c0 {4,D} {7,S} {8,S} -3 C u0 p0 c0 {1,D} {4,S} {9,S} -4 *1 C u0 p0 c0 {2,D} {3,S} {10,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 *2 H u0 p0 c0 {4,S} +CH3NHNH2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 N u0 p1 c0 {1,S} {3,S} {7,S} +3 N u0 p1 c0 {2,S} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} C4H5-2 multiplicity 2 @@ -1118,51 +1029,129 @@ multiplicity 2 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {4,S} -C4H6-3 -1 C u0 p0 c0 {2,T} {3,S} -2 C u0 p0 c0 {1,T} {4,S} -3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} -4 *1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 *2 H u0 p0 c0 {4,S} +C9H8 +1 *2 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {6,B} {15,S} +4 C u0 p0 c0 {2,B} {7,B} {16,S} +5 C u0 p0 c0 {6,B} {7,B} {13,S} +6 C u0 p0 c0 {3,B} {5,B} {12,S} +7 C u0 p0 c0 {4,B} {5,B} {14,S} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {17,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {9,S} -C7H8 -1 C u0 p0 c0 {2,B} {3,B} {9,S} -2 C u0 p0 c0 {1,B} {5,B} {8,S} -3 C u0 p0 c0 {1,B} {4,B} {10,S} -4 C u0 p0 c0 {3,B} {6,B} {11,S} -5 C u0 p0 c0 {2,B} {6,B} {12,S} -6 *1 C u0 p0 c0 {4,B} {5,B} {7,S} -7 *2 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {3,S} +C9H7 +multiplicity 2 +1 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {8,S} +4 C u0 p0 c0 {2,B} {6,B} {12,S} +5 C u0 p0 c0 {3,B} {7,B} {15,S} +6 C u0 p0 c0 {4,B} {7,B} {13,S} +7 C u0 p0 c0 {5,B} {6,B} {14,S} +8 C u0 p0 c0 {3,S} {9,D} {16,S} +9 * C u1 p0 c0 {1,S} {8,D} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {8,S} + +C10H9 +multiplicity 2 +1 C u0 p0 c0 {2,B} {4,B} {7,S} +2 C u0 p0 c0 {1,B} {3,B} {8,S} +3 C u0 p0 c0 {2,B} {6,B} {13,S} +4 C u0 p0 c0 {1,B} {5,B} {11,S} +5 C u0 p0 c0 {4,B} {6,B} {12,S} +6 C u0 p0 c0 {3,B} {5,B} {14,S} +7 *1 C u0 p0 c0 {1,S} {10,D} {15,S} +8 C u1 p0 c0 {2,S} {16,S} {17,S} +9 C u0 p0 c0 {10,D} {18,S} {19,S} +10 C u0 p0 c0 {7,D} {9,D} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {6,S} +15 *2 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} -C7H8-2 -1 C u0 p0 c0 {2,B} {4,B} {9,S} -2 C u0 p0 c0 {1,B} {3,B} {10,S} -3 C u0 p0 c0 {2,B} {5,B} {11,S} -4 C u0 p0 c0 {1,B} {6,B} {8,S} -5 C u0 p0 c0 {3,B} {6,B} {12,S} -6 C u0 p0 c0 {4,B} {5,B} {7,S} -7 *1 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +C10H8 +multiplicity 3 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {9,S} +3 C u0 p0 c0 {1,B} {6,B} {13,S} +4 C u0 p0 c0 {2,B} {5,B} {11,S} +5 C u0 p0 c0 {4,B} {6,B} {12,S} +6 C u0 p0 c0 {3,B} {5,B} {14,S} +7 C u1 p0 c0 {1,S} {15,S} {16,S} +8 C u0 p0 c0 {10,D} {17,S} {18,S} +9 * C u1 p0 c0 {2,S} {10,D} +10 C u0 p0 c0 {8,D} {9,D} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} + +C5H5 +multiplicity 2 +1 C u0 p0 c0 {2,D} {5,S} {6,S} +2 C u0 p0 c0 {1,D} {3,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {3,D} {5,S} {9,S} +5 * C u1 p0 c0 {1,S} {4,S} {10,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} + +C4H5 +multiplicity 2 +1 * C u1 p0 c0 {2,D} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {4,D} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {3,D} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +C4H6 +1 C u0 p0 c0 {2,D} {3,D} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {4,S} {7,S} +4 *1 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} -15 *2 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +NH2 +multiplicity 2 +1 * N u1 p1 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} C7H7-2 multiplicity 2 @@ -1181,23 +1170,6 @@ multiplicity 2 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} -C7H8-3 -1 C u0 p0 c0 {6,D} {8,S} {9,S} -2 C u0 p0 c0 {3,S} {4,D} {11,S} -3 C u0 p0 c0 {2,S} {5,D} {12,S} -4 C u0 p0 c0 {2,D} {6,S} {10,S} -5 C u0 p0 c0 {3,D} {7,S} {13,S} -6 C u0 p0 c0 {1,D} {4,S} {7,S} -7 *1 C u0 p0 c0 {5,S} {6,S} {14,S} {15,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {7,S} -15 *2 H u0 p0 c0 {7,S} - C7H7-3 multiplicity 2 1 C u0 p0 c0 {7,D} {8,S} {9,S} @@ -1215,20 +1187,9 @@ multiplicity 2 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {6,S} -C7H8-4 -1 C u0 p0 c0 {6,D} {8,S} {9,S} -2 C u0 p0 c0 {4,D} {6,S} {10,S} -3 C u0 p0 c0 {5,D} {6,S} {11,S} -4 C u0 p0 c0 {2,D} {7,S} {12,S} -5 C u0 p0 c0 {3,D} {7,S} {13,S} -6 C u0 p0 c0 {1,D} {2,S} {3,S} -7 *1 C u0 p0 c0 {4,S} {5,S} {14,S} {15,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {7,S} -15 *2 H u0 p0 c0 {7,S} +NCN +multiplicity 3 +1 * N u1 p1 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 N u1 p1 c0 {2,D} diff --git a/input/kinetics/families/R_Recombination/training/reactions.py b/input/kinetics/families/R_Recombination/training/reactions.py index d57c716661..3eb0e71403 100644 --- a/input/kinetics/families/R_Recombination/training/reactions.py +++ b/input/kinetics/families/R_Recombination/training/reactions.py @@ -8,10 +8,11 @@ group additivity values in this file. """ entry( - index = 1, + index = 0, label = "CH3O2 <=> O2 + CH3", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(1.09e+14, 's^-1'), n=0.25, Ea=(33.3, 'kcal/mol'), T0=(1, 'K')), + rank = 10, shortDesc = u"""Method CBS-QB3 w/ 1-d Hindered rotor corrections""", longDesc = u""" @@ -25,10 +26,11 @@ ) entry( - index = 2, + index = 1, label = "C2H5O2 <=> O2 + C2H5", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(9.49e+21, 's^-1'), n=-2.41, Ea=(35.8, 'kcal/mol'), T0=(1, 'K')), + rank = 10, shortDesc = u"""Method CBS-QB3 w/ 1-d Hindered rotor corrections""", longDesc = u""" @@ -42,10 +44,11 @@ ) entry( - index = 3, + index = 2, label = "C3H7O2 <=> O2 + C3H7", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(1.52e+23, 's^-1'), n=-2.71, Ea=(36.4, 'kcal/mol'), T0=(1, 'K')), + rank = 10, shortDesc = u"""Method CBS-QB3 w/ 1-d Hindered rotor corrections""", longDesc = u""" @@ -59,15 +62,16 @@ ) entry( - index = 4, + index = 3, label = "1-hydroxybutyl + O2 <=> 1-hydroxybutylO2", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius( A = (8.36e+12, 'cm^3/(mol*s)'), n = -0.085, Ea = (-567.2, 'cal/mol'), T0 = (1, 'K'), ), + rank = 10, shortDesc = u"""CBS-QB3 w/ 1-d HR""", longDesc = u""" @@ -77,9 +81,9 @@ ) entry( - index = 5, + index = 4, label = "NO2 + NO2 <=> N2O4", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius( A = (2.63e+08, 'm^3/(mol*s)', '+|-', 3.16e+07), n = -1.1, @@ -91,15 +95,16 @@ Pmax = (2.09e+07, 'Pa'), ), reference = Article( - authors = ["Borrell, P.", "Cobos, C.J.", "Luther, K."], - title = u'Falloff curve and specific rate constants for the reaction NO2 + NO2 N2O4', - journal = "J. Phys. Chem.", - volume = "92", - pages = """4377-4384""", - year = "1988", - url = "http://kinetics.nist.gov/kinetics/Detail?id=1988BOR/COB4377-4384:1", + authors = ["'Borrell, P.'", "'Cobos, C.J.'", "'Luther, K.'"], + title = 'Falloff curve and specific rate constants for the reaction NO2 + NO2 N2O4', + journal = "'J. Phys. Chem.'", + volume = "'92'", + pages = """'4377-4384'""", + year = "'1988'", + url = "'http://kinetics.nist.gov/kinetics/Detail?id=1988BOR/COB4377-4384:1'", ), referenceType = "experiment", + rank = 10, shortDesc = u"""High or low pressure extrapolation""", longDesc = u""" @@ -110,9 +115,9 @@ ) entry( - index = 6, + index = 5, label = "NO + O2 <=> NO3", - degeneracy = 2, + degeneracy = 2.0, kinetics = Arrhenius( A = (117000, 'm^3/(mol*s)', '*|/', -1), n = 0, @@ -124,15 +129,16 @@ Pmax = (33600, 'Pa'), ), reference = Article( - authors = ["Ashmore, P.G.", "Burnett, M.G."], - title = u'Concurrent molecular and free radical mechanisms in the thermal decomposition of nitrogen dioxide', - journal = "J. Chem. Soc. Faraday Trans. 2", - volume = "58", - pages = """253""", - year = "1962", - url = "http://kinetics.nist.gov/kinetics/Detail?id=1962ASH/BUR253:5", + authors = ["'Ashmore, P.G.'", "'Burnett, M.G.'"], + title = 'Concurrent molecular and free radical mechanisms in the thermal decomposition of nitrogen dioxide', + journal = "'J. Chem. Soc. Faraday Trans. 2'", + volume = "'58'", + pages = """'253'""", + year = "'1962'", + url = "'http://kinetics.nist.gov/kinetics/Detail?id=1962ASH/BUR253:5'", ), referenceType = "experiment", + rank = 10, shortDesc = u"""Derived from fitting to a complex mechanism""", longDesc = u""" @@ -144,9 +150,9 @@ ) entry( - index = 7, + index = 6, label = "NO2 + NO3-2 <=> N2O5", - degeneracy = 3, + degeneracy = 3.0, kinetics = Arrhenius( A = (366000, 'm^3/(mol*s)', '+|-', 57700), n = 0.2, @@ -158,14 +164,15 @@ Pmax = (9e+07, 'Pa'), ), reference = Article( - authors = ["Hahn, J.", "Luther, K.", "Troe, J."], - title = u'Experimental and Theoretical Study of the Temperature and Pressure Dependences of the Recombination Reactions O+NO2(+M)\u2192\x92NO3(+M) and NO2+NO3(+M)\u2192\x92N-2O5(+M)', - journal = "Phys. Chem. Chem. Phys.", - pages = """5098-5104""", - year = "2000", - url = "http://kinetics.nist.gov/kinetics/Detail?id=2000HAH/LUT5098-5104:4", + authors = ["'Hahn, J.'", "'Luther, K.'", "'Troe, J.'"], + title = 'Experimental and Theoretical Study of the Temperature and Pressure Dependences of the Recombination Reactions O+NO2(+M)\xe2\x86\x92\xc2\x92NO3(+M) and NO2+NO3(+M)\xe2\x86\x92\xc2\x92N-2O5(+M)', + journal = "'Phys. Chem. Chem. Phys.'", + pages = """'5098-5104'""", + year = "'2000'", + url = "'http://kinetics.nist.gov/kinetics/Detail?id=2000HAH/LUT5098-5104:4'", ), referenceType = "experiment", + rank = 10, shortDesc = u"""Absolute value measured directly""", longDesc = u""" @@ -180,16 +187,16 @@ ) entry( - index = 10, + index = 7, label = "C5H5 + C2H5 <=> C7H10", - degeneracy = 5, + degeneracy = 5.0, kinetics = Arrhenius( A = (8.34e+15, 'cm^3/(mol*s)'), n = -0.7, Ea = (-0.5, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", longDesc = u""" @@ -198,11 +205,18 @@ ) entry( - index = 15, + index = 8, label = "CH3NO2 <=> CH3 + NO2", - degeneracy = 1, - kinetics = Arrhenius(A=(5.88e+24, 's^-1'), n=-2.35, Ea=(62398, 'cal/mol'), T0=(1, 'K'), Tmin = (500, 'K'), Tmax = (3000, 'K')), - rank = 2, + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.88e+24, 's^-1'), + n = -2.35, + Ea = (62398, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (500, 'K'), + Tmax = (3000, 'K'), + ), + rank = 4, shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", longDesc = u""" @@ -224,11 +238,18 @@ ) entry( - index = 20, + index = 9, label = "CH3 + CH3 <=> C2H6", - degeneracy = 1, - kinetics = Arrhenius(A=(9.45e+14, 'cm^3/(mol*s)'), n=-0.538, Ea=(135.1, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K')), - rank = 2, + degeneracy = 1.0, + kinetics = Arrhenius( + A = (9.45e+14, 'cm^3/(mol*s)'), + n = -0.538, + Ea = (135.1, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (200, 'K'), + Tmax = (2000, 'K'), + ), + rank = 4, shortDesc = u"""CASPT2/cc-pvdz""", longDesc = u""" @@ -240,11 +261,18 @@ ) entry( - index = 21, + index = 10, label = "CH3 + C2H5 <=> C3H8", - degeneracy = 1, - kinetics = Arrhenius(A=(1.23e+15, 'cm^3/(mol*s)'), n=-0.562, Ea=(20.5, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K')), - rank = 2, + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.23e+15, 'cm^3/(mol*s)'), + n = -0.562, + Ea = (20.5, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (200, 'K'), + Tmax = (2000, 'K'), + ), + rank = 4, shortDesc = u"""CASPT2/cc-pvdz""", longDesc = u""" @@ -256,11 +284,18 @@ ) entry( - index = 22, + index = 11, label = "C2H5 + C2H5 <=> C4H10", - degeneracy = 1, - kinetics = Arrhenius(A=(8.73e+14, 'cm^3/(mol*s)'), n=-0.699, Ea=(-3.2, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K')), - rank = 2, + degeneracy = 1.0, + kinetics = Arrhenius( + A = (8.73e+14, 'cm^3/(mol*s)'), + n = -0.699, + Ea = (-3.2, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (200, 'K'), + Tmax = (2000, 'K'), + ), + rank = 4, shortDesc = u"""CASPT2/cc-pvdz""", longDesc = u""" @@ -272,7 +307,7 @@ ) entry( - index = 23, + index = 12, label = "C5H5 + CH3 <=> C6H8", degeneracy = 5.0, kinetics = Arrhenius( @@ -281,17 +316,16 @@ Ea = (0.002, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 2, reference = Article( - authors = ['Krasnoukhov, V. S.', 'Porfiriev, D. P.', 'Zavershinskiy, I. P.', 'Azyazov, V. N.', 'Mebel, A. M.'], - title = u'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', - journal = 'The Journal of Physical Chemistry A', - volume = '121 (48)', - pages = '9191-9200', - year = '2017', - ), - referenceType = 'theory', - shortDesc = u"""""", + authors = ["'Krasnoukhov, V. S.'", "'Porfiriev, D. P.'", "'Zavershinskiy, I. P.'", "'Azyazov, V. N.'", "'Mebel, A. M.'"], + title = 'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', + journal = "'The Journal of Physical Chemistry A'", + volume = "'121 (48)'", + pages = """'9191-9200'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 4, longDesc = u""" CCSD(T)-F12/cc-pVTZ-f12//B2PLYPD3/aug-cc-pVDZ @@ -299,7 +333,7 @@ ) entry( - index = 24, + index = 13, label = "C6H7 + H <=> C6H8-2", degeneracy = 1.0, kinetics = Arrhenius( @@ -308,17 +342,16 @@ Ea = (-0.022, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 2, reference = Article( - authors = ['Krasnoukhov, V. S.', 'Porfiriev, D. P.', 'Zavershinskiy, I. P.', 'Azyazov, V. N.', 'Mebel, A. M.'], - title = u'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', - journal = 'The Journal of Physical Chemistry A', - volume = '121 (48)', - pages = '9191-9200', - year = '2017', - ), - referenceType = 'theory', - shortDesc = u"""""", + authors = ["'Krasnoukhov, V. S.'", "'Porfiriev, D. P.'", "'Zavershinskiy, I. P.'", "'Azyazov, V. N.'", "'Mebel, A. M.'"], + title = 'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', + journal = "'The Journal of Physical Chemistry A'", + volume = "'121 (48)'", + pages = """'9191-9200'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 4, longDesc = u""" CCSD(T)-F12/cc-pVTZ-f12//B2PLYPD3/aug-cc-pVDZ @@ -326,7 +359,7 @@ ) entry( - index = 25, + index = 14, label = "C6H7-2 + H <=> C6H8-3", degeneracy = 2.0, kinetics = Arrhenius( @@ -335,17 +368,16 @@ Ea = (0.002, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 2, reference = Article( - authors = ['Krasnoukhov, V. S.', 'Porfiriev, D. P.', 'Zavershinskiy, I. P.', 'Azyazov, V. N.', 'Mebel, A. M.'], - title = u'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', - journal = 'The Journal of Physical Chemistry A', - volume = '121 (48)', - pages = '9191-9200', - year = '2017', - ), - referenceType = 'theory', - shortDesc = u"""""", + authors = ["'Krasnoukhov, V. S.'", "'Porfiriev, D. P.'", "'Zavershinskiy, I. P.'", "'Azyazov, V. N.'", "'Mebel, A. M.'"], + title = 'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', + journal = "'The Journal of Physical Chemistry A'", + volume = "'121 (48)'", + pages = """'9191-9200'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 4, longDesc = u""" CCSD(T)-F12/cc-pVTZ-f12//B2PLYPD3/aug-cc-pVDZ @@ -353,7 +385,7 @@ ) entry( - index = 26, + index = 15, label = "C6H7-3 + H <=> C6H8-4", degeneracy = 1.0, kinetics = Arrhenius( @@ -362,17 +394,16 @@ Ea = (-0.001, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 2, reference = Article( - authors = ['Krasnoukhov, V. S.', 'Porfiriev, D. P.', 'Zavershinskiy, I. P.', 'Azyazov, V. N.', 'Mebel, A. M.'], - title = u'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', - journal = 'The Journal of Physical Chemistry A', - volume = '121 (48)', - pages = '9191-9200', - year = '2017', - ), - referenceType = 'theory', - shortDesc = u"""""", + authors = ["'Krasnoukhov, V. S.'", "'Porfiriev, D. P.'", "'Zavershinskiy, I. P.'", "'Azyazov, V. N.'", "'Mebel, A. M.'"], + title = 'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', + journal = "'The Journal of Physical Chemistry A'", + volume = "'121 (48)'", + pages = """'9191-9200'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 4, longDesc = u""" CCSD(T)-F12/cc-pVTZ-f12//B2PLYPD3/aug-cc-pVDZ @@ -380,7 +411,7 @@ ) entry( - index = 27, + index = 16, label = "C6H7-4 + H <=> C6H8-5", degeneracy = 2.0, kinetics = Arrhenius( @@ -389,17 +420,16 @@ Ea = (-0.004, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 2, reference = Article( - authors = ['Krasnoukhov, V. S.', 'Porfiriev, D. P.', 'Zavershinskiy, I. P.', 'Azyazov, V. N.', 'Mebel, A. M.'], - title = u'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', - journal = 'The Journal of Physical Chemistry A', - volume = '121 (48)', - pages = '9191-9200', - year = '2017', - ), - referenceType = 'theory', - shortDesc = u"""""", + authors = ["'Krasnoukhov, V. S.'", "'Porfiriev, D. P.'", "'Zavershinskiy, I. P.'", "'Azyazov, V. N.'", "'Mebel, A. M.'"], + title = 'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', + journal = "'The Journal of Physical Chemistry A'", + volume = "'121 (48)'", + pages = """'9191-9200'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 4, longDesc = u""" CCSD(T)-F12/cc-pVTZ-f12//B2PLYPD3/aug-cc-pVDZ @@ -407,7 +437,7 @@ ) entry( - index = 28, + index = 17, label = "C6H7-5 + H <=> C6H8-6", degeneracy = 1.0, kinetics = Arrhenius( @@ -416,17 +446,16 @@ Ea = (0.009, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 2, reference = Article( - authors = ['Krasnoukhov, V. S.', 'Porfiriev, D. P.', 'Zavershinskiy, I. P.', 'Azyazov, V. N.', 'Mebel, A. M.'], - title = u'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', - journal = 'The Journal of Physical Chemistry A', - volume = '121 (48)', - pages = '9191-9200', - year = '2017', - ), - referenceType = 'theory', - shortDesc = u"""""", + authors = ["'Krasnoukhov, V. S.'", "'Porfiriev, D. P.'", "'Zavershinskiy, I. P.'", "'Azyazov, V. N.'", "'Mebel, A. M.'"], + title = 'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', + journal = "'The Journal of Physical Chemistry A'", + volume = "'121 (48)'", + pages = """'9191-9200'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 4, longDesc = u""" CCSD(T)-F12/cc-pVTZ-f12//B2PLYPD3/aug-cc-pVDZ @@ -434,7 +463,7 @@ ) entry( - index = 29, + index = 18, label = "C6H7-6 + H <=> C6H8-7", degeneracy = 1.0, kinetics = Arrhenius( @@ -443,20 +472,27 @@ Ea = (-0.8, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: 2009_Sharma_C5H5_CH3_highP""", - longDesc = + longDesc = u""" Taken from entry: R4 + H <=> C5H5CH3-5 """, ) entry( - index = 30, + index = 19, label = "CH3ONO <=> CH3O + NO", - degeneracy = 1, - kinetics = Arrhenius(A=(7.90e+22, 's^-1'), n=-2.18, Ea=(41930, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), - rank = 2, + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.9e+22, 's^-1'), + n = -2.18, + Ea = (41930, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (300, 'K'), + Tmax = (3000, 'K'), + ), + rank = 4, shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", longDesc = u""" @@ -469,11 +505,18 @@ ) entry( - index = 31, + index = 20, label = "CN + NCN <=> NCNCN", - degeneracy = 2, - kinetics = Arrhenius(A=(1.010e+09, 'cm^3/(mol*s)'), n=0, Ea=(-34691, 'cal/mol'), T0=(1, 'K'), Tmin=(2000, 'K'), Tmax=(4000, 'K')), - rank = 2, + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.01e+09, 'cm^3/(mol*s)'), + n = 0, + Ea = (-34691, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (2000, 'K'), + Tmax = (4000, 'K'), + ), + rank = 4, shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", longDesc = u""" @@ -483,11 +526,18 @@ ) entry( - index = 32, + index = 21, label = "HSOO <=> SH + O2", - degeneracy = 1, - kinetics = Arrhenius(A=(4.41e+18, 's^-1'), n=-1.07, Ea=(7750, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K')), - rank = 2, + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.41e+18, 's^-1'), + n = -1.07, + Ea = (7750, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (200, 'K'), + Tmax = (2000, 'K'), + ), + rank = 4, shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", longDesc = u""" @@ -504,11 +554,18 @@ ) entry( - index = 33, + index = 22, label = "OH + NO2-2 <=> HOONO", - degeneracy = 2, - kinetics = Arrhenius(A=(1.03e+14, 'cm^3/(mol*s)'), n=-0.24, Ea=(-200, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K')), - rank = 3, + degeneracy = 2.0, + kinetics = Arrhenius( + A = (1.03e+14, 'cm^3/(mol*s)'), + n = -0.24, + Ea = (-200, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (200, 'K'), + Tmax = (2000, 'K'), + ), + rank = 5, shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", longDesc = u""" @@ -541,13 +598,20 @@ ) entry( - index = 34, + index = 23, label = "N2H4 <=> NH2 + NH2", - degeneracy = 1, - rank = 2, - kinetics = Arrhenius(A=(1.57e+21, 's^-1'), n=-1.04, Ea=(66565, 'cal/mol'), T0=(1, 'K'), Tmin=(700, 'K'), Tmax=(2000, 'K')), + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.57e+21, 's^-1'), + n = -1.04, + Ea = (66565, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (700, 'K'), + Tmax = (2000, 'K'), + ), + rank = 4, shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", - longDesc = + longDesc = u""" P. Raghunath, N.T. Nghia, M.C. Lin, Advances in Quantum Chemistry, 2014, 69, 253-301, doi: 10.1016/B978-0-12-800345-9.00007-6 p. 264 @@ -564,13 +628,20 @@ ) entry( - index = 35, + index = 24, label = "H + NJCO <=> HNCO", - degeneracy = 1, - rank = 2, - kinetics = Arrhenius(A=(2.80e+12, 'cm^3/(mol*s)'), n=0.493, Ea=(-294, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2500, 'K')), + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.8e+12, 'cm^3/(mol*s)'), + n = 0.493, + Ea = (-294, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (200, 'K'), + Tmax = (2500, 'K'), + ), + rank = 4, shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", - longDesc = + longDesc = u""" S.J. Klippenstein, L.B. Harding, Proc. Comb. Inst., 2009, 32, 149-155, doi: 10.1016/j.proci.2008.06.135 Table 2, p. 154 @@ -583,13 +654,20 @@ ) entry( - index = 36, + index = 25, label = "H + NCOJ <=> NCOH", - degeneracy = 1, - rank = 2, - kinetics = Arrhenius(A=(7.00e+11, 'cm^3/(mol*s)'), n=0.493, Ea=(-294, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2500, 'K')), + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7e+11, 'cm^3/(mol*s)'), + n = 0.493, + Ea = (-294, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (200, 'K'), + Tmax = (2500, 'K'), + ), + rank = 4, shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", - longDesc = + longDesc = u""" S.J. Klippenstein, L.B. Harding, Proc. Comb. Inst., 2009, 32, 149-155, doi: 10.1016/j.proci.2008.06.135 Table 2, p. 154 @@ -602,13 +680,20 @@ ) entry( - index = 37, + index = 26, label = "NH2 + HO2 <=> NH2OOH", - degeneracy = 1, - rank = 4, - kinetics = Arrhenius(A=(2.50e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(1900, 'K')), + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.5e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (200, 'K'), + Tmax = (1900, 'K'), + ), + rank = 9, shortDesc = u"""QRRK""", - longDesc = + longDesc = u""" J.W. Bozzeli, A.M Dean, J. Phys. Chem., 1989, 93, 1058-1065, doi: 10.1021/j100340a009 Table 1, k1 @@ -617,13 +702,20 @@ ) entry( - index = 38, + index = 27, label = "NH2 + O2 <=> NH2OO", - degeneracy = 1, - rank = 4, - kinetics = Arrhenius(A=(2.60e+19, 'cm^3/(mol*s)'), n=-3.683, Ea=(1630, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(1900, 'K')), + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.6e+19, 'cm^3/(mol*s)'), + n = -3.683, + Ea = (1630, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (200, 'K'), + Tmax = (1900, 'K'), + ), + rank = 9, shortDesc = u"""QRRK""", - longDesc = + longDesc = u""" J.W. Bozzeli, A.M Dean, J. Phys. Chem., 1989, 93, 1058-1065, doi: 10.1021/j100340a009 Table 1, k1 @@ -633,13 +725,20 @@ ) entry( - index = 39, + index = 28, label = "CH3NHNH2 <=> NH2 + CH3NH", - degeneracy = 1, - rank = 2, - kinetics = Arrhenius(A=(4.55e+23, 'cm^3/(mol*s)'), n=-2.147, Ea=(64703, 'cal/mol'), T0=(1, 'K'), Tmin=(400, 'K'), Tmax=(2500, 'K')), + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.55e+23, 'cm^3/(mol*s)'), + n = -2.147, + Ea = (64703, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (400, 'K'), + Tmax = (2500, 'K'), + ), + rank = 4, shortDesc = u"""QRRK""", - longDesc = + longDesc = u""" P. Zhang, S.J. Klippenstein, H. Sun, C.K. Law, Proc. Comb. Inst., 2011, 33(1), 425-432, doi: 10.1016/j.proci.2010.05.010 R1 @@ -648,13 +747,20 @@ ) entry( - index = 40, + index = 29, label = "CH3NHNH2 <=> CH3 + NHNH2", - degeneracy = 1, - rank = 2, - kinetics = Arrhenius(A=(5.65e+19, 'cm^3/(mol*s)'), n=-1.120, Ea=(65677, 'cal/mol'), T0=(1, 'K'), Tmin=(400, 'K'), Tmax=(2500, 'K')), + degeneracy = 1.0, + kinetics = Arrhenius( + A = (5.65e+19, 'cm^3/(mol*s)'), + n = -1.12, + Ea = (65677, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (400, 'K'), + Tmax = (2500, 'K'), + ), + rank = 4, shortDesc = u"""QRRK""", - longDesc = + longDesc = u""" P. Zhang, S.J. Klippenstein, H. Sun, C.K. Law, Proc. Comb. Inst., 2011, 33(1), 425-432, doi: 10.1016/j.proci.2010.05.010 R2 @@ -663,13 +769,18 @@ ) entry( - index = 41, + index = 30, label = "HSSH <=> SH + SH", - degeneracy = 1, - rank = 2, - kinetics = Arrhenius(A=(1.59e+18, 'cm^3/(mol*s)'), n=-0.957, Ea=(267, 'kJ/mol'), T0=(1, 'K')), + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.59e+18, 'cm^3/(mol*s)'), + n = -0.957, + Ea = (267, 'kJ/mol'), + T0 = (1, 'K'), + ), + rank = 4, shortDesc = u"""Sendt2009b""", - longDesc = + longDesc = u""" C.R. Zhou, K. Sendt, B.S. Haynes, J. Phys. Chem. A, 2009, 113, 8299-8306, doi: 10.1021/jp903185k Table 1, R2 @@ -678,13 +789,18 @@ ) entry( - index = 42, + index = 31, label = "HSSH <=> HSS + H", - degeneracy = 2, - rank = 2, - kinetics = Arrhenius(A=(4.70e+17, 'cm^3/(mol*s)'), n=-0.076, Ea=(310, 'kJ/mol'), T0=(1, 'K')), + degeneracy = 2.0, + kinetics = Arrhenius( + A = (4.7e+17, 'cm^3/(mol*s)'), + n = -0.076, + Ea = (310, 'kJ/mol'), + T0 = (1, 'K'), + ), + rank = 4, shortDesc = u"""Sendt2009b""", - longDesc = + longDesc = u""" C.R. Zhou, K. Sendt, B.S. Haynes, J. Phys. Chem. A, 2009, 113, 8299-8306, doi: 10.1021/jp903185k Table 1, R3 @@ -693,11 +809,11 @@ ) entry( - index = 43, + index = 32, label = "C10H9 <=> C10H8 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(1.89e+16, 's^-1'), n=-0.28, Ea=(68.378, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", longDesc = u""" @@ -706,7 +822,7 @@ ) entry( - index = 44, + index = 33, label = "C3H3 + C7H7 <=> C10H10", degeneracy = 1.0, kinetics = Arrhenius( @@ -715,7 +831,7 @@ Ea = (0.4547, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2012_Matsugi_C3H3_C7H7_highP""", longDesc = u""" @@ -724,7 +840,7 @@ ) entry( - index = 45, + index = 34, label = "C3H3-2 + C7H7 <=> C10H10-2", degeneracy = 1.0, kinetics = Arrhenius( @@ -733,7 +849,7 @@ Ea = (1.195, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2012_Matsugi_C3H3_C7H7_highP""", longDesc = u""" @@ -742,11 +858,11 @@ ) entry( - index = 46, + index = 35, label = "C10H10-3 <=> C10H9-2 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(9.431e+15, 's^-1'), n=-0.34, Ea=(77.615, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2012_Matsugi_C3H3_C7H7_highP""", longDesc = u""" @@ -755,11 +871,11 @@ ) entry( - index = 47, + index = 36, label = "C10H10-4 <=> C10H9-3 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(5.081e+15, 's^-1'), n=-0.263, Ea=(86.584, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2012_Matsugi_C3H3_C7H7_highP""", longDesc = u""" @@ -768,11 +884,11 @@ ) entry( - index = 48, + index = 37, label = "C10H10-5 <=> C10H9-4 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(2.899e+16, 's^-1'), n=-0.42, Ea=(88.738, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2012_Matsugi_C3H3_C7H7_highP""", longDesc = u""" @@ -781,11 +897,11 @@ ) entry( - index = 49, + index = 38, label = "C6H5 + C3H3 <=> C9H8", degeneracy = 1.0, kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: kislovB""", longDesc = u""" @@ -794,11 +910,11 @@ ) entry( - index = 50, + index = 39, label = "C6H5 + C3H3-2 <=> C9H8-2", degeneracy = 1.0, kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: kislovB""", longDesc = u""" @@ -807,19 +923,20 @@ ) entry( - index = 51, + index = 40, label = "C9H7 + H <=> C9H8-3", degeneracy = 1.0, kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: kislovB""", longDesc = u""" Taken from entry: C9H7_19 + H_15 <=> indene_25 """, ) + entry( - index = 52, + index = 41, label = "C3H3 + O2 <=> C3H3O2", degeneracy = 2.0, kinetics = Arrhenius( @@ -828,17 +945,16 @@ Ea = (-1.064, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, reference = Article( - authors = ['Hahn, D. K.', 'Klippenstein, S. J.', 'Miller, J. A.'], - title = u'A theoretical analysis of the reaction between propargyl and molecular oxygen', - journal = 'Faraday Discussions', - volume = '119 (0)', - pages = '79-100', - year = '2002', - ), - referenceType = 'theory', - shortDesc = u"""""", + authors = ["'Hahn, D. K.'", "'Klippenstein, S. J.'", "'Miller, J. A.'"], + title = 'A theoretical analysis of the reaction between propargyl and molecular oxygen', + journal = "'Faraday Discussions'", + volume = "'119 (0)'", + pages = """'79-100'""", + year = "'2002'", + ), + referenceType = "theory", + rank = 5, longDesc = u""" approximate QCISD(T,Full)/6-311&&G(3df,2pd)//B3LYP @@ -846,7 +962,7 @@ ) entry( - index = 53, + index = 42, label = "C3H3-2 + O2 <=> C3H3O2-2", degeneracy = 2.0, kinetics = Arrhenius( @@ -855,17 +971,16 @@ Ea = (1.989, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, reference = Article( - authors = ['Hahn, D. K.', 'Klippenstein, S. J.', 'Miller, J. A.'], - title = u'A theoretical analysis of the reaction between propargyl and molecular oxygen', - journal = 'Faraday Discussions', - volume = '119 (0)', - pages = '79-100', - year = '2002', - ), - referenceType = 'theory', - shortDesc = u"""""", + authors = ["'Hahn, D. K.'", "'Klippenstein, S. J.'", "'Miller, J. A.'"], + title = 'A theoretical analysis of the reaction between propargyl and molecular oxygen', + journal = "'Faraday Discussions'", + volume = "'119 (0)'", + pages = """'79-100'""", + year = "'2002'", + ), + referenceType = "theory", + rank = 5, longDesc = u""" approximate QCISD(T,Full)/6-311&&G(3df,2pd)//B3LYP @@ -873,7 +988,7 @@ ) entry( - index = 54, + index = 43, label = "C3H3 + H <=> C3H4", degeneracy = 1.0, kinetics = Arrhenius( @@ -882,17 +997,16 @@ Ea = (-130.54, 'J/mol'), T0 = (1, 'K'), ), - rank = 4, reference = Article( - authors = ['Harding, L. B.', 'Klippenstein, S. J.', 'Georgievskii, Y.'], - title = u'On the Combination Reactions of Hydrogen Atoms with Resonance-Stabilized Hydrocarbon Radicals', - journal = 'The Journal of Physical Chemistry A', - volume = '111 (19)', - pages = '3789-3801', - year = '2007', - ), - referenceType = 'theory', - shortDesc = u"""""", + authors = ["'Harding, L. B.'", "'Klippenstein, S. J.'", "'Georgievskii, Y.'"], + title = 'On the Combination Reactions of Hydrogen Atoms with Resonance-Stabilized Hydrocarbon Radicals', + journal = "'The Journal of Physical Chemistry A'", + volume = "'111 (19)'", + pages = """'3789-3801'""", + year = "'2007'", + ), + referenceType = "theory", + rank = 9, longDesc = u""" CASPT2/cc-pvdz (VRC-TST) @@ -900,7 +1014,7 @@ ) entry( - index = 55, + index = 44, label = "C3H3-2 + H <=> C3H4-2", degeneracy = 1.0, kinetics = Arrhenius( @@ -909,17 +1023,16 @@ Ea = (-724.19, 'J/mol'), T0 = (1, 'K'), ), - rank = 4, reference = Article( - authors = ['Harding, L. B.', 'Klippenstein, S. J.', 'Georgievskii, Y.'], - title = u'On the Combination Reactions of Hydrogen Atoms with Resonance-Stabilized Hydrocarbon Radicals', - journal = 'The Journal of Physical Chemistry A', - volume = '111 (19)', - pages = '3789-3801', - year = '2007', - ), - referenceType = 'theory', - shortDesc = u"""""", + authors = ["'Harding, L. B.'", "'Klippenstein, S. J.'", "'Georgievskii, Y.'"], + title = 'On the Combination Reactions of Hydrogen Atoms with Resonance-Stabilized Hydrocarbon Radicals', + journal = "'The Journal of Physical Chemistry A'", + volume = "'111 (19)'", + pages = """'3789-3801'""", + year = "'2007'", + ), + referenceType = "theory", + rank = 9, longDesc = u""" CASPT2/cc-pvdz (VRC-TST) @@ -927,7 +1040,7 @@ ) entry( - index = 56, + index = 45, label = "C3H3-2 + C3H3-2 <=> C6H6", degeneracy = 0.5, kinetics = Arrhenius( @@ -936,17 +1049,16 @@ Ea = (-4303.6, 'J/mol'), T0 = (1, 'K'), ), - rank = 4, reference = Article( - authors = ['Georgievskii, Y.', 'Miller, J. A.', 'Klippenstein, S. J.'], - title = u'Association rate constants for reactions between resonance-stabilized radicals: C3H3 + C3H3, C3H3 + C3H5, and C3H5 + C3H5', - journal = 'Physical Chemistry Chemical Physics', - volume = '9 (31)', - pages = '4259-4268', - year = '2007', - ), - referenceType = 'theory', - shortDesc = u"""""", + authors = ["'Georgievskii, Y.'", "'Miller, J. A.'", "'Klippenstein, S. J.'"], + title = 'Association rate constants for reactions between resonance-stabilized radicals: C3H3 + C3H3, C3H3 + C3H5, and C3H5 + C3H5', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'9 (31)'", + pages = """'4259-4268'""", + year = "'2007'", + ), + referenceType = "theory", + rank = 9, longDesc = u""" CASPT2/cc-pvdz (VRC-TST) @@ -954,7 +1066,7 @@ ) entry( - index = 57, + index = 46, label = "C3H3 + C3H3-2 <=> C6H6-2", degeneracy = 1.0, kinetics = Arrhenius( @@ -963,17 +1075,16 @@ Ea = (-2807, 'J/mol'), T0 = (1, 'K'), ), - rank = 4, reference = Article( - authors = ['Georgievskii, Y.', 'Miller, J. A.', 'Klippenstein, S. J.'], - title = u'Association rate constants for reactions between resonance-stabilized radicals: C3H3 + C3H3, C3H3 + C3H5, and C3H5 + C3H5', - journal = 'Physical Chemistry Chemical Physics', - volume = '9 (31)', - pages = '4259-4268', - year = '2007', - ), - referenceType = 'theory', - shortDesc = u"""""", + authors = ["'Georgievskii, Y.'", "'Miller, J. A.'", "'Klippenstein, S. J.'"], + title = 'Association rate constants for reactions between resonance-stabilized radicals: C3H3 + C3H3, C3H3 + C3H5, and C3H5 + C3H5', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'9 (31)'", + pages = """'4259-4268'""", + year = "'2007'", + ), + referenceType = "theory", + rank = 9, longDesc = u""" CASPT2/cc-pvdz (VRC-TST) @@ -981,7 +1092,7 @@ ) entry( - index = 58, + index = 47, label = "C3H3 + C3H3 <=> C6H6-3", degeneracy = 0.5, kinetics = Arrhenius( @@ -990,17 +1101,16 @@ Ea = (-1268.8, 'J/mol'), T0 = (1, 'K'), ), - rank = 4, reference = Article( - authors = ['Georgievskii, Y.', 'Miller, J. A.', 'Klippenstein, S. J.'], - title = u'Association rate constants for reactions between resonance-stabilized radicals: C3H3 + C3H3, C3H3 + C3H5, and C3H5 + C3H5', - journal = 'Physical Chemistry Chemical Physics', - volume = '9 (31)', - pages = '4259-4268', - year = '2007', - ), - referenceType = 'theory', - shortDesc = u"""""", + authors = ["'Georgievskii, Y.'", "'Miller, J. A.'", "'Klippenstein, S. J.'"], + title = 'Association rate constants for reactions between resonance-stabilized radicals: C3H3 + C3H3, C3H3 + C3H5, and C3H5 + C3H5', + journal = "'Physical Chemistry Chemical Physics'", + volume = "'9 (31)'", + pages = """'4259-4268'""", + year = "'2007'", + ), + referenceType = "theory", + rank = 9, longDesc = u""" CASPT2/cc-pvdz (VRC-TST) @@ -1008,7 +1118,7 @@ ) entry( - index = 59, + index = 48, label = "CH3 + C3H3-2 <=> C4H6", degeneracy = 1.0, kinetics = Arrhenius( @@ -1017,17 +1127,16 @@ Ea = (-2.268, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 2, reference = Article( - authors = ['Huang, C.', 'Yang, B.', 'Zhang, F.'], - title = u'Initiation mechanism of 1,3-butadiene combustion and its effect on soot precursors', - journal = 'Combustion and Flame', - volume = '184', - pages = '167-175', - year = '2017', - ), - referenceType = 'theory', - shortDesc = u"""""", + authors = ["'Huang, C.'", "'Yang, B.'", "'Zhang, F.'"], + title = 'Initiation mechanism of 1,3-butadiene combustion and its effect on soot precursors', + journal = "'Combustion and Flame'", + volume = "'184'", + pages = """'167-175'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 4, longDesc = u""" CCSD(T)-F12/cc-pVTZ-F12//QCISD/6-311++G(2df,2p) @@ -1035,7 +1144,7 @@ ) entry( - index = 60, + index = 49, label = "C4H5 + H <=> C4H6-2", degeneracy = 1.0, kinetics = Arrhenius( @@ -1044,17 +1153,16 @@ Ea = (1.003, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 2, reference = Article( - authors = ['Huang, C.', 'Yang, B.', 'Zhang, F.'], - title = u'Initiation mechanism of 1,3-butadiene combustion and its effect on soot precursors', - journal = 'Combustion and Flame', - volume = '184', - pages = '167-175', - year = '2017', - ), - referenceType = 'theory', - shortDesc = u"""""", + authors = ["'Huang, C.'", "'Yang, B.'", "'Zhang, F.'"], + title = 'Initiation mechanism of 1,3-butadiene combustion and its effect on soot precursors', + journal = "'Combustion and Flame'", + volume = "'184'", + pages = """'167-175'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 4, longDesc = u""" CCSD(T)-F12/cc-pVTZ-F12//QCISD/6-311++G(2df,2p) @@ -1062,7 +1170,7 @@ ) entry( - index = 61, + index = 50, label = "C4H5-2 + H <=> C4H6-3", degeneracy = 1.0, kinetics = Arrhenius( @@ -1071,17 +1179,16 @@ Ea = (-1.012, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 2, reference = Article( - authors = ['Huang, C.', 'Yang, B.', 'Zhang, F.'], - title = u'Initiation mechanism of 1,3-butadiene combustion and its effect on soot precursors', - journal = 'Combustion and Flame', - volume = '184', - pages = '167-175', - year = '2017', - ), - referenceType = 'theory', - shortDesc = u"""""", + authors = ["'Huang, C.'", "'Yang, B.'", "'Zhang, F.'"], + title = 'Initiation mechanism of 1,3-butadiene combustion and its effect on soot precursors', + journal = "'Combustion and Flame'", + volume = "'184'", + pages = """'167-175'""", + year = "'2017'", + ), + referenceType = "theory", + rank = 4, longDesc = u""" CCSD(T)-F12/cc-pVTZ-F12//QCISD/6-311++G(2df,2p) @@ -1089,7 +1196,7 @@ ) entry( - index = 62, + index = 51, label = "C6H5 + CH3 <=> C7H8", degeneracy = 1.0, kinetics = Arrhenius( @@ -1098,17 +1205,16 @@ Ea = (-0.191, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, reference = Article( - authors = ['Klippenstein, S. J.', 'Harding, L. B.', 'Georgievskii, Y.'], - title = u'On the formation and decomposition of C7H8', - journal = 'Proceedings of the Combustion Institute', - volume = '31 (1)', - pages = '221-229', - year = '2007', - ), - referenceType = 'theory', - shortDesc = u"""""", + authors = ["'Klippenstein, S. J.'", "'Harding, L. B.'", "'Georgievskii, Y.'"], + title = 'On the formation and decomposition of C7H8', + journal = "'Proceedings of the Combustion Institute'", + volume = "'31 (1)'", + pages = """'221-229'""", + year = "'2007'", + ), + referenceType = "theory", + rank = 5, longDesc = u""" CCSD(T)/aug-cc-pvdz//B3LYP/6-31G* (VRC-TST) @@ -1116,7 +1222,7 @@ ) entry( - index = 63, + index = 52, label = "C7H7 + H <=> C7H8-2", degeneracy = 1.0, kinetics = Arrhenius( @@ -1125,17 +1231,16 @@ Ea = (-0.044, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, reference = Article( - authors = ['Klippenstein, S. J.', 'Harding, L. B.', 'Georgievskii, Y.'], - title = u'On the formation and decomposition of C7H8', - journal = 'Proceedings of the Combustion Institute', - volume = '31 (1)', - pages = '221-229', - year = '2007', - ), - referenceType = 'theory', - shortDesc = u"""""", + authors = ["'Klippenstein, S. J.'", "'Harding, L. B.'", "'Georgievskii, Y.'"], + title = 'On the formation and decomposition of C7H8', + journal = "'Proceedings of the Combustion Institute'", + volume = "'31 (1)'", + pages = """'221-229'""", + year = "'2007'", + ), + referenceType = "theory", + rank = 5, longDesc = u""" CCSD(T)/aug-cc-pvdz//B3LYP/6-31G* (VRC-TST) @@ -1143,7 +1248,7 @@ ) entry( - index = 64, + index = 53, label = "C7H7-2 + H <=> C7H8-3", degeneracy = 2.0, kinetics = Arrhenius( @@ -1152,17 +1257,16 @@ Ea = (-0.436, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, reference = Article( - authors = ['Klippenstein, S. J.', 'Harding, L. B.', 'Georgievskii, Y.'], - title = u'On the formation and decomposition of C7H8', - journal = 'Proceedings of the Combustion Institute', - volume = '31 (1)', - pages = '221-229', - year = '2007', - ), - referenceType = 'theory', - shortDesc = u"""""", + authors = ["'Klippenstein, S. J.'", "'Harding, L. B.'", "'Georgievskii, Y.'"], + title = 'On the formation and decomposition of C7H8', + journal = "'Proceedings of the Combustion Institute'", + volume = "'31 (1)'", + pages = """'221-229'""", + year = "'2007'", + ), + referenceType = "theory", + rank = 5, longDesc = u""" CCSD(T)/aug-cc-pvdz//B3LYP/6-31G* (VRC-TST) @@ -1170,7 +1274,7 @@ ) entry( - index = 65, + index = 54, label = "C7H7-3 + H <=> C7H8-4", degeneracy = 1.0, kinetics = Arrhenius( @@ -1179,17 +1283,16 @@ Ea = (-0.333, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 3, reference = Article( - authors = ['Klippenstein, S. J.', 'Harding, L. B.', 'Georgievskii, Y.'], - title = u'On the formation and decomposition of C7H8', - journal = 'Proceedings of the Combustion Institute', - volume = '31 (1)', - pages = '221-229', - year = '2007', - ), - referenceType = 'theory', - shortDesc = u"""""", + authors = ["'Klippenstein, S. J.'", "'Harding, L. B.'", "'Georgievskii, Y.'"], + title = 'On the formation and decomposition of C7H8', + journal = "'Proceedings of the Combustion Institute'", + volume = "'31 (1)'", + pages = """'221-229'""", + year = "'2007'", + ), + referenceType = "theory", + rank = 5, longDesc = u""" CCSD(T)/aug-cc-pvdz//B3LYP/6-31G* (VRC-TST) From d7c4b192ba5c56ac5fac847cc755f4a02d9885b2 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Thu, 14 Jun 2018 15:16:45 -0400 Subject: [PATCH 170/203] rank update Singlet_Carbene_Intra_Disproportionation --- .../groups.py | 176 +++++------------- .../training/reactions.py | 27 ++- 2 files changed, 56 insertions(+), 147 deletions(-) diff --git a/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/groups.py b/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/groups.py index f5ef6e5c05..626d8c3f79 100644 --- a/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/groups.py +++ b/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/groups.py @@ -11,6 +11,7 @@ reverse = "SingletCarbenefromMultipleBond" +reversible = True recipe(actions=[ ['LOSE_PAIR', '*1', '1'], ['FORM_BOND', '*1', 1, '*3'], @@ -21,50 +22,40 @@ boundaryAtoms = ["*1", "*2"] entry( - index = 1, + index = 0, label = "singletcarbene_CH", - group= - """ - 1 *1 C u0 p1 c0 {2,[S,D]} - 2 *2 C u0 {1,[S,D]} {3,S} - 3 *3 H u0 {2,S} - """, + group = +""" +1 *1 C u0 p1 c0 {2,[S,D]} +2 *2 C u0 {1,[S,D]} {3,S} +3 *3 H u0 {2,S} +""", kinetics = None, ) entry( - index = 2, + index = 1, label = "singletcarbene", - group = + group = """ 1 *1 C u0 p1 c0 """, kinetics = None, - shortDesc = "", - longDesc = -u""" - -""", ) entry( - index = 3, + index = 2, label = "CH", - group = + group = """ 1 *2 C u0 {2,S} 2 *3 H u0 {1,S} """, kinetics = None, - shortDesc = "", - longDesc = -u""" - -""", ) entry( - index = 4, + index = 3, label = "fulvene_backbone", group = """ @@ -77,17 +68,12 @@ 7 *3 H u0 {1,S} """, kinetics = None, - shortDesc = "", - longDesc = -u""" - -""", ) entry( - index = 5, + index = 4, label = "benzene_backbone", - group = + group = """ 1 *2 C u0 {2,S} {6,S} {7,S} 2 C u0 {1,S} {3,D} @@ -98,166 +84,116 @@ 7 *3 H u0 {1,S} """, kinetics = None, - shortDesc = "", - longDesc = -u""" - -""", ) entry( - index = 6, + index = 5, label = "CsJ2-C", - group = + group = """ 1 *1 C u0 p1 c0 {2,S} 2 *2 C u0 {1,S} {3,S} 3 *3 H u0 {2,S} """, kinetics = None, - shortDesc = "", - longDesc = -u""" - -""", ) entry( - index = 7, + index = 6, label = "CdJ2=C", - group = + group = """ 1 *1 C u0 p1 c0 {2,D} 2 *2 C u0 {1,D} {3,S} 3 *3 H u0 {2,S} """, kinetics = None, - shortDesc = "", - longDesc = -u""" - -""", ) entry( - index = 8, + index = 7, label = "CdJ2", - group = + group = """ 1 *1 C2d u0 p1 c0 """, kinetics = None, - shortDesc = "", - longDesc = -u""" - -""", ) entry( - index = 9, + index = 8, label = "CsJ2H", - group = + group = """ 1 *1 C2s u0 p1 c0 {2,S} 2 H u0 {1,S} """, kinetics = None, - shortDesc = "", - longDesc = -u""" - -""", ) entry( - index = 10, + index = 9, label = "CsJ2C", - group = + group = """ 1 *1 C2s u0 p1 c0 {2,S} 2 C u0 {1,S} """, kinetics = None, - shortDesc = "", - longDesc = -u""" - -""", ) entry( - index = 11, + index = 10, label = "CsJ2(CsC)", - group = + group = """ 1 *1 C2s u0 p1 c0 {2,S} 2 Cs u0 {1,S} {3,S} 3 C u0 {2,S} """, kinetics = None, - shortDesc = "", - longDesc = -u""" - -""", ) entry( - index = 12, + index = 11, label = "CsJ2(C=C)", - group = + group = """ 1 *1 C2s u0 p1 c0 {2,S} 2 Cd u0 {1,S} {3,D} 3 C u0 {2,D} """, kinetics = None, - shortDesc = "", - longDesc = -u""" - -""", ) entry( - index = 13, + index = 12, label = "CdH2", - group = + group = """ 1 *2 Cd u0 {2,S} {3,S} 2 *3 H u0 {1,S} 3 H u0 {1,S} """, kinetics = None, - shortDesc = "", - longDesc = -u""" - -""", ) entry( - index = 14, + index = 13, label = "CdHC", - group = + group = """ 1 *2 Cd u0 {2,S} {3,S} 2 *3 H u0 {1,S} 3 C u0 {1,S} """, kinetics = None, - shortDesc = "", - longDesc = -u""" - -""", ) entry( - index = 15, + index = 14, label = "CH3", - group = + group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} 2 *3 H u0 {1,S} @@ -265,17 +201,12 @@ 4 H u0 {1,S} """, kinetics = None, - shortDesc = "", - longDesc = -u""" - -""", ) entry( - index = 16, + index = 15, label = "CH2(C)", - group = + group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} 2 *3 H u0 {1,S} @@ -283,17 +214,12 @@ 4 C u0 {1,S} """, kinetics = None, - shortDesc = "", - longDesc = -u""" - -""", ) entry( - index = 17, + index = 16, label = "CH2(C=C)", - group = + group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} 2 *3 H u0 {1,S} @@ -302,17 +228,12 @@ 5 C u0 {4,D} """, kinetics = None, - shortDesc = "", - longDesc = -u""" - -""", ) entry( - index = 18, + index = 17, label = "CH(C)C", - group = + group = """ 1 *2 Cs u0 {2,S} {3,S} {4,S} 2 *3 H u0 {1,S} @@ -320,28 +241,18 @@ 4 C u0 {1,S} """, kinetics = None, - shortDesc = "", - longDesc = -u""" - -""", ) entry( - index = 19, + index = 18, label = "CH=C", - group = + group = """ 1 *2 Cd u0 {2,S} {3,D} 2 *3 H u0 {1,S} 3 C u0 {1,D} """, kinetics = None, - shortDesc = "", - longDesc = -u""" - -""", ) tree( @@ -367,3 +278,4 @@ L2: CH=C """ ) + diff --git a/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/training/reactions.py b/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/training/reactions.py index 4a9adec860..46ff1ff183 100644 --- a/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/training/reactions.py +++ b/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/training/reactions.py @@ -7,15 +7,12 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ - - - entry( - index = 1, + index = 0, label = "C6H6 <=> C6H6-2", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(8.067e+10, 's^-1'), n=0.649, Ea=(8.03, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""", longDesc = u""" @@ -24,11 +21,11 @@ ) entry( - index = 2, + index = 1, label = "C6H6-3 <=> C6H6-4", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(1.454e+12, 's^-1'), n=0.178, Ea=(0.205, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""", longDesc = u""" @@ -37,11 +34,11 @@ ) entry( - index = 3, + index = 2, label = "C6H6-5 <=> C6H6-6", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(1.865e+11, 's^-1'), n=0.577, Ea=(29.169, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""", longDesc = u""" @@ -50,11 +47,11 @@ ) entry( - index = 4, + index = 3, label = "C6H6-7 <=> C6H6-8", - degeneracy = 1, + degeneracy = 1.0, kinetics = Arrhenius(A=(3.355e+12, 's^-1'), n=0.294, Ea=(35.954, 'kcal/mol'), T0=(1, 'K')), - rank = 3, + rank = 5, shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""", longDesc = u""" From 3d40d5fb21657958cd0aed9bb67511af62909895 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Thu, 14 Jun 2018 15:17:10 -0400 Subject: [PATCH 171/203] rank update Singlet_Val6_to_triplet --- .../Singlet_Val6_to_triplet/groups.py | 19 +++++++++-------- .../families/Singlet_Val6_to_triplet/rules.py | 7 ++++--- .../training/dictionary.txt | 9 ++++---- .../training/reactions.py | 21 +++++++++---------- 4 files changed, 29 insertions(+), 27 deletions(-) diff --git a/input/kinetics/families/Singlet_Val6_to_triplet/groups.py b/input/kinetics/families/Singlet_Val6_to_triplet/groups.py index 6043142957..73dcc488c0 100644 --- a/input/kinetics/families/Singlet_Val6_to_triplet/groups.py +++ b/input/kinetics/families/Singlet_Val6_to_triplet/groups.py @@ -11,9 +11,9 @@ template(reactants=["singlet"], products=["triplet"], ownReverse=False) -reverse = None -reversible = False +reverse = "None" +reversible = False recipe(actions=[ ['CHANGE_BOND', '*1', -1, '*2'], ['GAIN_RADICAL', '*1', '1'], @@ -21,9 +21,9 @@ ]) entry( - index = 1, + index = 0, label = "singlet", - group = + group = """ 1 *1 [O2d,S2d] u0 p2 c0 {2,D} 2 *2 [O2d,S2d] u0 p2 c0 {1,D} @@ -32,9 +32,9 @@ ) entry( - index = 2, + index = 1, label = "O2", - group = + group = """ 1 *1 O2d u0 p2 c0 {2,D} 2 *2 O2d u0 p2 c0 {1,D} @@ -45,7 +45,7 @@ entry( index = 2, label = "S2", - group = + group = """ 1 *1 S2d u0 p2 c0 {2,D} 2 *2 S2d u0 p2 c0 {1,D} @@ -54,9 +54,9 @@ ) entry( - index = 2, + index = 3, label = "SO", - group = + group = """ 1 *1 S2d u0 p2 c0 {2,D} 2 *2 O2d u0 p2 c0 {1,D} @@ -72,3 +72,4 @@ L2: SO """ ) + diff --git a/input/kinetics/families/Singlet_Val6_to_triplet/rules.py b/input/kinetics/families/Singlet_Val6_to_triplet/rules.py index 1abe564255..f8d3473d12 100644 --- a/input/kinetics/families/Singlet_Val6_to_triplet/rules.py +++ b/input/kinetics/families/Singlet_Val6_to_triplet/rules.py @@ -4,15 +4,15 @@ name = "Singlet_Val6_to_triplet/rules" shortDesc = u"" longDesc = u""" -""" +""" entry( index = 1, label = "singlet", - kinetics = Arrhenius(A=(4.5E+10, 's^-1'), n=0, Ea=(397, 'cal/mol')), + kinetics = ArrheniusEP(A=(4.5e+10, 's^-1'), n=0, alpha=0, E0=(1661.05, 'J/mol')), rank = 1, shortDesc = u"""Default""", - longDesc = + longDesc = u""" taken from: R. Atkinson, D.L. Baulch, R.A. Cox, R.F. Hampson, J.A. Kerr, J. Troe, @@ -27,3 +27,4 @@ Original reaction is O2(1D) + M => O2 + M """, ) + diff --git a/input/kinetics/families/Singlet_Val6_to_triplet/training/dictionary.txt b/input/kinetics/families/Singlet_Val6_to_triplet/training/dictionary.txt index ae0fbbe4e1..cb43f08651 100644 --- a/input/kinetics/families/Singlet_Val6_to_triplet/training/dictionary.txt +++ b/input/kinetics/families/Singlet_Val6_to_triplet/training/dictionary.txt @@ -2,16 +2,17 @@ O2(S) 1 *1 O u0 p2 c0 {2,D} 2 *2 O u0 p2 c0 {1,D} -O2(T) +SO(T) multiplicity 3 -1 O u1 p2 c0 {2,S} +1 S u1 p2 c0 {2,S} 2 O u1 p2 c0 {1,S} SO(S) 1 *1 S u0 p2 c0 {2,D} 2 *2 O u0 p2 c0 {1,D} -SO(T) +O2(T) multiplicity 3 -1 S u1 p2 c0 {2,S} +1 O u1 p2 c0 {2,S} 2 O u1 p2 c0 {1,S} + diff --git a/input/kinetics/families/Singlet_Val6_to_triplet/training/reactions.py b/input/kinetics/families/Singlet_Val6_to_triplet/training/reactions.py index 6f7fbc7ea5..4b7dca5fb0 100644 --- a/input/kinetics/families/Singlet_Val6_to_triplet/training/reactions.py +++ b/input/kinetics/families/Singlet_Val6_to_triplet/training/reactions.py @@ -4,17 +4,16 @@ name = "Singlet_Val6_to_triplet/training" shortDesc = u"Kinetics used to train group additivity values" longDesc = u""" -""" +""" entry( - index = 1, + index = 0, label = "O2(S) => O2(T)", - degeneracy = 1, + degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(4.5e+10, 's^-1'), n=0, Ea=(397, 'cal/mol')), + kinetics = Arrhenius(A=(4.5e+10, 's^-1'), n=0, Ea=(397, 'cal/mol'), T0=(1, 'K')), rank = 1, - shortDesc = u"""""", - longDesc = + longDesc = u""" taken from: R. Atkinson, D.L. Baulch, R.A. Cox, R.F. Hampson, J.A. Kerr, J. Troe, @@ -31,14 +30,13 @@ ) entry( - index = 2, + index = 1, label = "SO(S) => SO(T)", - degeneracy = 1, + degeneracy = 1.0, reversible = False, - kinetics = Arrhenius(A=(2.5e+17, 's^-1'), n=0, Ea=(0, 'cal/mol')), + kinetics = Arrhenius(A=(2.5e+17, 's^-1'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), rank = 1, - shortDesc = u"""""", - longDesc = + longDesc = u""" taken from: H2S oxidation at high pressures @@ -62,3 +60,4 @@ ), """, ) + From d1e1dd63eeda6dafbc3ea4f81a7b71354622a383 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Thu, 14 Jun 2018 15:17:54 -0400 Subject: [PATCH 172/203] rank update Substitution_O --- .../families/Substitution_O/groups.py | 2553 +++++++++-------- .../kinetics/families/Substitution_O/rules.py | 260 +- 2 files changed, 1407 insertions(+), 1406 deletions(-) diff --git a/input/kinetics/families/Substitution_O/groups.py b/input/kinetics/families/Substitution_O/groups.py index e235de08c0..7f109b3bd2 100644 --- a/input/kinetics/families/Substitution_O/groups.py +++ b/input/kinetics/families/Substitution_O/groups.py @@ -9,6 +9,7 @@ template(reactants=["O-RR_or_RRrad", "YJ"], products=["O-RR_or_RRrad", "YJ"], ownReverse=True) +reversible = True recipe(actions=[ ['BREAK_BOND', '*1', 1, '*2'], ['FORM_BOND', '*1', 1, '*3'], @@ -17,73 +18,73 @@ ]) entry( - index = 1, + index = 0, label = "O-RR_or_RRrad", group = "OR{O-RR, O-RRrad}", kinetics = None, ) entry( - index = 2, + index = 1, label = "YJ", group = "OR{Y_2centeradjbirad, HJ, CJ, OJ, Y_1centerbirad, NJ, SJ}", kinetics = None, ) entry( - index = 3, + index = 2, label = "O-RR", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 R u0 {1,S} -3 R u0 {1,S} +2 *2 R u0 {1,S} +3 R u0 {1,S} """, kinetics = None, ) entry( - index = 4, + index = 3, label = "O-HH", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 H u0 {1,S} +2 *2 H u0 {1,S} +3 H u0 {1,S} """, kinetics = None, ) entry( - index = 5, + index = 4, label = "O-CH", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 C u0 {1,S} +2 *2 H u0 {1,S} +3 C u0 {1,S} """, kinetics = None, ) entry( - index = 6, + index = 5, label = "O-CsH", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} +2 *2 H u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 7, + index = 6, label = "O-Cs(NonDe)H", group = """ -1 *1 O2s u0 {2,S} {3,S} +1 *1 O2s u0 {2,S} {3,S} 2 *2 H u0 {1,S} 3 Cs u0 {1,S} {4,S} {5,S} {6,S} 4 [H,Cs] u0 {3,S} @@ -94,71 +95,71 @@ ) entry( - index = 8, + index = 7, label = "O-Cs(HHH)H", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 H u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +2 *2 H u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 H u0 {3,S} +5 H u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) entry( - index = 9, + index = 8, label = "O-Cs(CsHH)H", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +2 *2 H u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cs u0 {3,S} +5 H u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) entry( - index = 10, + index = 9, label = "O-Cs(CsCsH)H", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 Cs u0 {3,S} -6 H u0 {3,S} +2 *2 H u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cs u0 {3,S} +5 Cs u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) entry( - index = 11, + index = 10, label = "O-Cs(CsCsCs)H", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} +2 *2 H u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cs u0 {3,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 12, + index = 11, label = "O-Cs(OneDe)H", group = """ -1 *1 O2s u0 {2,S} {3,S} +1 *1 O2s u0 {2,S} {3,S} 2 *2 H u0 {1,S} 3 Cs u0 {1,S} {4,S} {5,S} {6,S} 4 [H,Cs] u0 {3,S} @@ -169,101 +170,101 @@ ) entry( - index = 13, + index = 12, label = "O-Cs(CdHH)H", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cd u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +2 *2 H u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cd u0 {3,S} +5 H u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) entry( - index = 14, + index = 13, label = "O-Cs(CdCsH)H", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cd u0 {3,S} -5 Cs u0 {3,S} -6 H u0 {3,S} +2 *2 H u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cd u0 {3,S} +5 Cs u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) entry( - index = 15, + index = 14, label = "O-Cs(CdCsCs)H", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cd u0 {3,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} +2 *2 H u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cd u0 {3,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 16, + index = 15, label = "O-Cs(CtHH)H", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Ct u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +2 *2 H u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Ct u0 {3,S} +5 H u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) entry( - index = 17, + index = 16, label = "O-Cs(CtCsH)H", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Ct u0 {3,S} -5 Cs u0 {3,S} -6 H u0 {3,S} +2 *2 H u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Ct u0 {3,S} +5 Cs u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) entry( - index = 18, + index = 17, label = "O-Cs(CtCsCs)H", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Ct u0 {3,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} +2 *2 H u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Ct u0 {3,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 19, + index = 18, label = "O-Cs(TwoDe)H", group = """ -1 *1 O2s u0 {2,S} {3,S} +1 *1 O2s u0 {2,S} {3,S} 2 *2 H u0 {1,S} 3 Cs u0 {1,S} {4,S} {5,S} {6,S} 4 [H,Cs] u0 {3,S} @@ -274,11 +275,11 @@ ) entry( - index = 20, + index = 19, label = "O-Cs(ThreeDe)H", group = """ -1 *1 O2s u0 {2,S} {3,S} +1 *1 O2s u0 {2,S} {3,S} 2 *2 H u0 {1,S} 3 Cs u0 {1,S} {4,S} {5,S} {6,S} 4 [Cd,CO,CS,Ct,Cb] u0 {3,S} @@ -289,37 +290,37 @@ ) entry( - index = 21, + index = 20, label = "O-CtH", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Ct u0 {1,S} +2 *2 H u0 {1,S} +3 Ct u0 {1,S} """, kinetics = None, ) entry( - index = 22, + index = 21, label = "O-CbH", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cb u0 {1,S} +2 *2 H u0 {1,S} +3 Cb u0 {1,S} """, kinetics = None, ) entry( - index = 23, + index = 22, label = "O-COH", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 CO u0 {1,S} +2 *2 H u0 {1,S} +3 CO u0 {1,S} """, kinetics = None, ) @@ -330,8 +331,8 @@ group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 CS u0 {1,S} +2 *2 H u0 {1,S} +3 CS u0 {1,S} """, kinetics = None, ) @@ -342,9 +343,9 @@ group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cd u0 {1,S} {4,D} -4 C u0 {3,D} +2 *2 H u0 {1,S} +3 Cd u0 {1,S} {4,D} +4 C u0 {3,D} """, kinetics = None, ) @@ -355,10 +356,10 @@ group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 H u0 {3,S} +2 *2 H u0 {1,S} +3 Cd u0 {1,S} {4,D} {5,S} +4 C u0 {3,D} +5 H u0 {3,S} """, kinetics = None, ) @@ -369,44 +370,44 @@ group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 Cs u0 {3,S} +2 *2 H u0 {1,S} +3 Cd u0 {1,S} {4,D} {5,S} +4 C u0 {3,D} +5 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 28, + index = 27, label = "O-HC", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 C u0 {1,S} +2 H u0 {1,S} +3 *2 C u0 {1,S} """, kinetics = None, ) entry( - index = 29, + index = 28, label = "O-HCs", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cs u0 {1,S} +2 H u0 {1,S} +3 *2 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 30, + index = 29, label = "O-HCs(NonDe)", group = """ -1 *1 O2s u0 {2,S} {3,S} +1 *1 O2s u0 {2,S} {3,S} 2 H u0 {1,S} 3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} 4 [H,Cs] u0 {3,S} @@ -417,71 +418,71 @@ ) entry( - index = 31, + index = 30, label = "O-HCs(HHH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 H u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +2 H u0 {1,S} +3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 H u0 {3,S} +5 H u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) entry( - index = 32, + index = 31, label = "O-HCs(CsHH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +2 H u0 {1,S} +3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cs u0 {3,S} +5 H u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) entry( - index = 33, + index = 32, label = "O-HCs(CsCsH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 Cs u0 {3,S} -6 H u0 {3,S} +2 H u0 {1,S} +3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cs u0 {3,S} +5 Cs u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) entry( - index = 34, + index = 33, label = "O-HCs(CsCsCs)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} +2 H u0 {1,S} +3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cs u0 {3,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 35, + index = 34, label = "O-HCs(OneDe)", group = """ -1 *1 O2s u0 {2,S} {3,S} +1 *1 O2s u0 {2,S} {3,S} 2 H u0 {1,S} 3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} 4 [H,Cs] u0 {3,S} @@ -492,101 +493,101 @@ ) entry( - index = 36, + index = 35, label = "O-HCs(CdHH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cd u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +2 H u0 {1,S} +3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cd u0 {3,S} +5 H u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) entry( - index = 37, + index = 36, label = "O-HCs(CdCsH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cd u0 {3,S} -5 Cs u0 {3,S} -6 H u0 {3,S} +2 H u0 {1,S} +3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cd u0 {3,S} +5 Cs u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) entry( - index = 38, + index = 37, label = "O-HCs(CdCsCs)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cd u0 {3,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} +2 H u0 {1,S} +3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cd u0 {3,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 39, + index = 38, label = "O-HCs(CtHH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Ct u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +2 H u0 {1,S} +3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Ct u0 {3,S} +5 H u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) entry( - index = 40, + index = 39, label = "O-HCs(CtCsH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Ct u0 {3,S} -5 Cs u0 {3,S} -6 H u0 {3,S} +2 H u0 {1,S} +3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Ct u0 {3,S} +5 Cs u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) entry( - index = 41, + index = 40, label = "O-HCs(CtCsCs)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Ct u0 {3,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} +2 H u0 {1,S} +3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Ct u0 {3,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 42, + index = 41, label = "O-HCs(TwoDe)", group = """ -1 *1 O2s u0 {2,S} {3,S} +1 *1 O2s u0 {2,S} {3,S} 2 H u0 {1,S} 3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} 4 [H,Cs] u0 {3,S} @@ -597,11 +598,11 @@ ) entry( - index = 43, + index = 42, label = "O-HCs(ThreeDe)", group = """ -1 *1 O2s u0 {2,S} {3,S} +1 *1 O2s u0 {2,S} {3,S} 2 H u0 {1,S} 3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} 4 [Cd,CO,CS,Ct,Cb] u0 {3,S} @@ -612,37 +613,37 @@ ) entry( - index = 44, + index = 43, label = "O-HCt", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Ct u0 {1,S} +2 H u0 {1,S} +3 *2 Ct u0 {1,S} """, kinetics = None, ) entry( - index = 45, + index = 44, label = "O-HCb", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cb u0 {1,S} +2 H u0 {1,S} +3 *2 Cb u0 {1,S} """, kinetics = None, ) entry( - index = 46, + index = 45, label = "O-HCO", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 CO u0 {1,S} +2 H u0 {1,S} +3 *2 CO u0 {1,S} """, kinetics = None, ) @@ -653,8 +654,8 @@ group = """ 1 *1 O2s u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 CS u0 {1,S} +2 H u0 {1,S} +3 *2 CS u0 {1,S} """, kinetics = None, ) @@ -665,9 +666,9 @@ group = """ 1 *1 O2s u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cd u0 {1,S} {4,D} -4 C u0 {3,D} +2 H u0 {1,S} +3 *2 Cd u0 {1,S} {4,D} +4 C u0 {3,D} """, kinetics = None, ) @@ -678,10 +679,10 @@ group = """ 1 *1 O2s u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 H u0 {3,S} +2 H u0 {1,S} +3 *2 Cd u0 {1,S} {4,D} {5,S} +4 C u0 {3,D} +5 H u0 {3,S} """, kinetics = None, ) @@ -692,44 +693,44 @@ group = """ 1 *1 O2s u0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 Cs u0 {3,S} +2 H u0 {1,S} +3 *2 Cd u0 {1,S} {4,D} {5,S} +4 C u0 {3,D} +5 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 51, + index = 50, label = "O-CC", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 C u0 {1,S} -3 C u0 {1,S} +2 *2 C u0 {1,S} +3 C u0 {1,S} """, kinetics = None, ) entry( - index = 52, + index = 51, label = "O-CsCs", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} -3 Cs u0 {1,S} +2 *2 Cs u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 53, + index = 52, label = "O-Cs(NonDe)Cs(NonDe)", group = """ -1 *1 O2s u0 {2,S} {3,S} +1 *1 O2s u0 {2,S} {3,S} 2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} 3 Cs u0 {1,S} {7,S} {8,S} {9,S} 4 [H,Cs] u0 {2,S} @@ -743,299 +744,299 @@ ) entry( - index = 54, + index = 53, label = "O-Cs(HHH)Cs(HHH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 H u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 H u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} +7 H u0 {3,S} +8 H u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) entry( - index = 55, + index = 54, label = "O-Cs(HHH)Cs(CsHH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 H u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 Cs u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} +7 H u0 {3,S} +8 H u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) entry( - index = 56, + index = 55, label = "O-Cs(CsHH)Cs(HHH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 H u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 Cs u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} +7 H u0 {3,S} +8 H u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) entry( - index = 57, + index = 56, label = "O-Cs(HHH)Cs(CsCsH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 H u0 {2,S} -7 H u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 Cs u0 {2,S} +5 Cs u0 {2,S} +6 H u0 {2,S} +7 H u0 {3,S} +8 H u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) entry( - index = 58, + index = 57, label = "O-Cs(CsCsH)Cs(HHH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 H u0 {2,S} -7 H u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 Cs u0 {2,S} +5 Cs u0 {2,S} +6 H u0 {2,S} +7 H u0 {3,S} +8 H u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) entry( - index = 59, + index = 58, label = "O-Cs(HHH)Cs(CsCsCs)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} -7 H u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 Cs u0 {2,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} +7 H u0 {3,S} +8 H u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) entry( - index = 60, + index = 59, label = "O-Cs(CsCsCs)Cs(HHH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} -7 H u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 Cs u0 {2,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} +7 H u0 {3,S} +8 H u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) entry( - index = 61, + index = 60, label = "O-Cs(CsHH)Cs(CsHH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 Cs u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 Cs u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} +7 Cs u0 {3,S} +8 H u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) entry( - index = 62, + index = 61, label = "O-Cs(CsHH)Cs(CsCsH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 H u0 {2,S} -7 Cs u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 Cs u0 {2,S} +5 Cs u0 {2,S} +6 H u0 {2,S} +7 Cs u0 {3,S} +8 H u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) entry( - index = 63, + index = 62, label = "O-Cs(CsCsH)Cs(CsHH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 H u0 {2,S} -7 Cs u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 Cs u0 {2,S} +5 Cs u0 {2,S} +6 H u0 {2,S} +7 Cs u0 {3,S} +8 H u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) entry( - index = 64, + index = 63, label = "O-Cs(CsHH)Cs(CsCsCs)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} -7 Cs u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 Cs u0 {2,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} +7 Cs u0 {3,S} +8 H u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) entry( - index = 65, + index = 64, label = "O-Cs(CsCsCs)Cs(CsHH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} -7 Cs u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 Cs u0 {2,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} +7 Cs u0 {3,S} +8 H u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) entry( - index = 66, + index = 65, label = "O-Cs(CsCsH)Cs(CsCsH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 H u0 {2,S} -7 Cs u0 {3,S} -8 Cs u0 {3,S} -9 H u0 {3,S} +2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 Cs u0 {2,S} +5 Cs u0 {2,S} +6 H u0 {2,S} +7 Cs u0 {3,S} +8 Cs u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) entry( - index = 67, + index = 66, label = "O-Cs(CsCsH)Cs(CsCsCs)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} -7 Cs u0 {3,S} -8 Cs u0 {3,S} -9 H u0 {3,S} +2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 Cs u0 {2,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} +7 Cs u0 {3,S} +8 Cs u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) entry( - index = 68, + index = 67, label = "O-Cs(CsCsCs)Cs(CsCsH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} -7 Cs u0 {3,S} -8 Cs u0 {3,S} -9 H u0 {3,S} +2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 Cs u0 {2,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} +7 Cs u0 {3,S} +8 Cs u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) entry( - index = 69, + index = 68, label = "O-Cs(CsCsCs)Cs(CsCsCs)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} -7 Cs u0 {3,S} -8 Cs u0 {3,S} -9 Cs u0 {3,S} +2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 Cs u0 {2,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} +7 Cs u0 {3,S} +8 Cs u0 {3,S} +9 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 70, + index = 69, label = "O-Cs(NonDe)Cs(De)", group = """ -1 *1 O2s u0 {2,S} {3,S} +1 *1 O2s u0 {2,S} {3,S} 2 Cs u0 {1,S} {4,S} {5,S} {6,S} 3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} 4 [H,Cs] u0 {2,S} @@ -1049,11 +1050,11 @@ ) entry( - index = 71, + index = 70, label = "O-Cs(NonDe)Cs(OneDe)", group = """ -1 *1 O2s u0 {2,S} {3,S} +1 *1 O2s u0 {2,S} {3,S} 2 Cs u0 {1,S} {4,S} {5,S} {6,S} 3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} 4 [H,Cs] u0 {2,S} @@ -1067,119 +1068,119 @@ ) entry( - index = 72, + index = 71, label = "O-Cs(HHH)Cs(CdHH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 Cd u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 H u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} +7 Cd u0 {3,S} +8 H u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) entry( - index = 73, + index = 72, label = "O-Cs(HHH)Cs(CdCsH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 Cd u0 {3,S} -8 Cs u0 {3,S} -9 H u0 {3,S} +2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 H u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} +7 Cd u0 {3,S} +8 Cs u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) entry( - index = 74, + index = 73, label = "O-Cs(HHH)Cs(CdCsCs)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 Cd u0 {3,S} -8 Cs u0 {3,S} -9 Cs u0 {3,S} +2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 H u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} +7 Cd u0 {3,S} +8 Cs u0 {3,S} +9 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 75, + index = 74, label = "O-Cs(HHH)Cs(CtHH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 Ct u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 H u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} +7 Ct u0 {3,S} +8 H u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) entry( - index = 76, + index = 75, label = "O-Cs(HHH)Cs(CtCsH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 Ct u0 {3,S} -8 Cs u0 {3,S} -9 H u0 {3,S} +2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 H u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} +7 Ct u0 {3,S} +8 Cs u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) entry( - index = 77, + index = 76, label = "O-Cs(HHH)Cs(CtCsCs)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 Ct u0 {3,S} -8 Cs u0 {3,S} -9 Cs u0 {3,S} +2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 H u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} +7 Ct u0 {3,S} +8 Cs u0 {3,S} +9 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 78, + index = 77, label = "O-Cs(NonDe)Cs(TwoDe)", group = """ -1 *1 O2s u0 {2,S} {3,S} +1 *1 O2s u0 {2,S} {3,S} 2 Cs u0 {1,S} {4,S} {5,S} {6,S} 3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} 4 [H,Cs] u0 {2,S} @@ -1193,11 +1194,11 @@ ) entry( - index = 79, + index = 78, label = "O-Cs(NonDe)Cs(ThreeDe)", group = """ -1 *1 O2s u0 {2,S} {3,S} +1 *1 O2s u0 {2,S} {3,S} 2 Cs u0 {1,S} {4,S} {5,S} {6,S} 3 *2 Cs u0 {1,S} {7,S} {8,S} {9,S} 4 [H,Cs] u0 {2,S} @@ -1211,11 +1212,11 @@ ) entry( - index = 80, + index = 79, label = "O-Cs(De)Cs(NonDe)", group = """ -1 *1 O2s u0 {2,S} {3,S} +1 *1 O2s u0 {2,S} {3,S} 2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} 3 Cs u0 {1,S} {7,S} {8,S} {9,S} 4 [H,Cs] u0 {2,S} @@ -1229,11 +1230,11 @@ ) entry( - index = 81, + index = 80, label = "O-Cs(OneDe)Cs(NonDe)", group = """ -1 *1 O2s u0 {2,S} {3,S} +1 *1 O2s u0 {2,S} {3,S} 2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} 3 Cs u0 {1,S} {7,S} {8,S} {9,S} 4 [H,Cs] u0 {2,S} @@ -1247,119 +1248,119 @@ ) entry( - index = 82, + index = 81, label = "O-Cs(CdHH)Cs(HHH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 Cd u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 H u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} +7 Cd u0 {3,S} +8 H u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) entry( - index = 83, + index = 82, label = "O-Cs(CdCsH)Cs(HHH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 Cd u0 {3,S} -8 Cs u0 {3,S} -9 H u0 {3,S} +2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 H u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} +7 Cd u0 {3,S} +8 Cs u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) entry( - index = 84, + index = 83, label = "O-Cs(CdCsCs)Cs(HHH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 Cd u0 {3,S} -8 Cs u0 {3,S} -9 Cs u0 {3,S} +2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 H u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} +7 Cd u0 {3,S} +8 Cs u0 {3,S} +9 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 85, + index = 84, label = "O-Cs(CtHH)Cs(HHH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 Ct u0 {3,S} -8 H u0 {3,S} -9 H u0 {3,S} +2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 H u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} +7 Ct u0 {3,S} +8 H u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) entry( - index = 86, + index = 85, label = "O-Cs(CtCsH)Cs(HHH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 Ct u0 {3,S} -8 Cs u0 {3,S} -9 H u0 {3,S} +2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 H u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} +7 Ct u0 {3,S} +8 Cs u0 {3,S} +9 H u0 {3,S} """, kinetics = None, ) entry( - index = 87, + index = 86, label = "O-Cs(CtCsCs)Cs(HHH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -7 Ct u0 {3,S} -8 Cs u0 {3,S} -9 Cs u0 {3,S} +2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 Cs u0 {1,S} {7,S} {8,S} {9,S} +4 H u0 {2,S} +5 H u0 {2,S} +6 H u0 {2,S} +7 Ct u0 {3,S} +8 Cs u0 {3,S} +9 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 88, + index = 87, label = "O-Cs(TwoDe)Cs(NonDe)", group = """ -1 *1 O2s u0 {2,S} {3,S} +1 *1 O2s u0 {2,S} {3,S} 2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} 3 Cs u0 {1,S} {7,S} {8,S} {9,S} 4 [H,Cs] u0 {2,S} @@ -1373,11 +1374,11 @@ ) entry( - index = 89, + index = 88, label = "O-Cs(ThreeDe)Cs(NonDe)", group = """ -1 *1 O2s u0 {2,S} {3,S} +1 *1 O2s u0 {2,S} {3,S} 2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} 3 Cs u0 {1,S} {7,S} {8,S} {9,S} 4 [H,Cs] u0 {2,S} @@ -1391,301 +1392,301 @@ ) entry( - index = 90, + index = 89, label = "O-CsCt", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Ct u0 {1,S} -3 Cs u0 {1,S} +2 *2 Ct u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 91, + index = 90, label = "O-Cs(HHH)Ct", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Ct u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 H u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +2 *2 Ct u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 H u0 {3,S} +5 H u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) entry( - index = 92, + index = 91, label = "O-Cs(CsHH)Ct", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Ct u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +2 *2 Ct u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cs u0 {3,S} +5 H u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) entry( - index = 93, + index = 92, label = "O-Cs(CsCsH)Ct", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Ct u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 Cs u0 {3,S} -6 H u0 {3,S} +2 *2 Ct u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cs u0 {3,S} +5 Cs u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) entry( - index = 94, + index = 93, label = "O-Cs(CsCsCs)Ct", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Ct u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} +2 *2 Ct u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cs u0 {3,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 95, + index = 94, label = "O-CtCs", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 Ct u0 {1,S} -3 *2 Cs u0 {1,S} +2 Ct u0 {1,S} +3 *2 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 96, + index = 95, label = "O-CtCs(HHH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 Ct u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 H u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +2 Ct u0 {1,S} +3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 H u0 {3,S} +5 H u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) entry( - index = 97, + index = 96, label = "O-CtCs(CsHH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 Ct u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +2 Ct u0 {1,S} +3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cs u0 {3,S} +5 H u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) entry( - index = 98, + index = 97, label = "O-CtCs(CsCsH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 Ct u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 Cs u0 {3,S} -6 H u0 {3,S} +2 Ct u0 {1,S} +3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cs u0 {3,S} +5 Cs u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) entry( - index = 99, + index = 98, label = "O-CtCs(CsCsCs)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 Ct u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} +2 Ct u0 {1,S} +3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cs u0 {3,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 100, + index = 99, label = "O-CsCb", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cb u0 {1,S} -3 Cs u0 {1,S} +2 *2 Cb u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 101, + index = 100, label = "O-Cs(HHH)Cb", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cb u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 H u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +2 *2 Cb u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 H u0 {3,S} +5 H u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) entry( - index = 102, + index = 101, label = "O-Cs(CsHH)Cb", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cb u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +2 *2 Cb u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cs u0 {3,S} +5 H u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) entry( - index = 103, + index = 102, label = "O-Cs(CsCsH)Cb", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cb u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 Cs u0 {3,S} -6 H u0 {3,S} +2 *2 Cb u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cs u0 {3,S} +5 Cs u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) entry( - index = 104, + index = 103, label = "O-Cs(CsCsCs)Cb", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cb u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} +2 *2 Cb u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cs u0 {3,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 105, + index = 104, label = "O-CbCs", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 Cb u0 {1,S} -3 *2 Cs u0 {1,S} +2 Cb u0 {1,S} +3 *2 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 106, + index = 105, label = "O-CbCs(HHH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 Cb u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 H u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +2 Cb u0 {1,S} +3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 H u0 {3,S} +5 H u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) entry( - index = 107, + index = 106, label = "O-CbCs(CsHH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 Cb u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +2 Cb u0 {1,S} +3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cs u0 {3,S} +5 H u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) entry( - index = 108, + index = 107, label = "O-CbCs(CsCsH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 Cb u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 Cs u0 {3,S} -6 H u0 {3,S} +2 Cb u0 {1,S} +3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cs u0 {3,S} +5 Cs u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) entry( - index = 109, + index = 108, label = "O-CbCs(CsCsCs)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 Cb u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} +2 Cb u0 {1,S} +3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cs u0 {3,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 110, + index = 109, label = "O-CsCO", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 CO u0 {1,S} -3 Cs u0 {1,S} +2 *2 CO u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) @@ -1696,8 +1697,8 @@ group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 CS u0 {1,S} -3 Cs u0 {1,S} +2 *2 CS u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) @@ -1708,174 +1709,174 @@ group = """ 1 *1 O2s u0 {2,S} {3,S} -2 CO u0 {1,S} -3 *2 Cs u0 {1,S} +2 CO u0 {1,S} +3 *2 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 111, + index = 112, label = "O-CSCs", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 CS u0 {1,S} -3 *2 Cs u0 {1,S} +2 CS u0 {1,S} +3 *2 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 112, + index = 113, label = "O-CtCt", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Ct u0 {1,S} -3 Ct u0 {1,S} +2 *2 Ct u0 {1,S} +3 Ct u0 {1,S} """, kinetics = None, ) entry( - index = 113, + index = 114, label = "O-CtCb", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cb u0 {1,S} -3 Ct u0 {1,S} +2 *2 Cb u0 {1,S} +3 Ct u0 {1,S} """, kinetics = None, ) entry( - index = 114, + index = 115, label = "O-CbCt", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 Cb u0 {1,S} -3 *2 Ct u0 {1,S} +2 Cb u0 {1,S} +3 *2 Ct u0 {1,S} """, kinetics = None, ) entry( - index = 115, + index = 116, label = "O-CtCO", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 CO u0 {1,S} -3 Ct u0 {1,S} +2 *2 CO u0 {1,S} +3 Ct u0 {1,S} """, kinetics = None, ) entry( - index = 115, + index = 117, label = "O-CtCS", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 CS u0 {1,S} -3 Ct u0 {1,S} +2 *2 CS u0 {1,S} +3 Ct u0 {1,S} """, kinetics = None, ) entry( - index = 116, + index = 118, label = "O-COCt", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 CO u0 {1,S} -3 *2 Ct u0 {1,S} +2 CO u0 {1,S} +3 *2 Ct u0 {1,S} """, kinetics = None, ) entry( - index = 116, + index = 119, label = "O-CSCt", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 CS u0 {1,S} -3 *2 Ct u0 {1,S} +2 CS u0 {1,S} +3 *2 Ct u0 {1,S} """, kinetics = None, ) entry( - index = 117, + index = 120, label = "O-CbCb", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cb u0 {1,S} -3 Cb u0 {1,S} +2 *2 Cb u0 {1,S} +3 Cb u0 {1,S} """, kinetics = None, ) entry( - index = 118, + index = 121, label = "O-CbCO", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 CO u0 {1,S} -3 Cb u0 {1,S} +2 *2 CO u0 {1,S} +3 Cb u0 {1,S} """, kinetics = None, ) entry( - index = 118, + index = 122, label = "O-CbCS", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 CS u0 {1,S} -3 Cb u0 {1,S} +2 *2 CS u0 {1,S} +3 Cb u0 {1,S} """, kinetics = None, ) entry( - index = 119, + index = 123, label = "O-COCb", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 CO u0 {1,S} -3 *2 Cb u0 {1,S} +2 CO u0 {1,S} +3 *2 Cb u0 {1,S} """, kinetics = None, ) entry( - index = 119, + index = 124, label = "O-CSCb", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 CS u0 {1,S} -3 *2 Cb u0 {1,S} +2 CS u0 {1,S} +3 *2 Cb u0 {1,S} """, kinetics = None, ) entry( - index = 120, + index = 125, label = "O-COCO", group = """ -1 *1 O2s u0 {2,S} {3,S} +1 *1 O2s u0 {2,S} {3,S} 2 *2 CO u0 {1,S} 3 [CO,CS] u0 {1,S} """, @@ -1883,11 +1884,11 @@ ) entry( - index = 120, + index = 126, label = "O-CSCS", group = """ -1 *1 O2s u0 {2,S} {3,S} +1 *1 O2s u0 {2,S} {3,S} 2 *2 CS u0 {1,S} 3 [CO,CS] u0 {1,S} """, @@ -1895,403 +1896,403 @@ ) entry( - index = 121, + index = 127, label = "O-CsCd", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cd u0 {1,S} {4,D} -3 Cs u0 {1,S} -4 C u0 {2,D} +2 *2 Cd u0 {1,S} {4,D} +3 Cs u0 {1,S} +4 C u0 {2,D} """, kinetics = None, ) entry( - index = 122, + index = 128, label = "O-Cs(HHH)Cds(H)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cd u0 {1,S} {4,D} {5,S} -3 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 H u0 {2,S} -6 H u0 {3,S} -7 H u0 {3,S} -8 H u0 {3,S} +2 *2 Cd u0 {1,S} {4,D} {5,S} +3 Cs u0 {1,S} {6,S} {7,S} {8,S} +4 C u0 {2,D} +5 H u0 {2,S} +6 H u0 {3,S} +7 H u0 {3,S} +8 H u0 {3,S} """, kinetics = None, ) entry( - index = 123, + index = 129, label = "O-Cs(CsHH)Cds(H)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cd u0 {1,S} {4,D} {5,S} -3 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 H u0 {2,S} -6 Cs u0 {3,S} -7 H u0 {3,S} -8 H u0 {3,S} +2 *2 Cd u0 {1,S} {4,D} {5,S} +3 Cs u0 {1,S} {6,S} {7,S} {8,S} +4 C u0 {2,D} +5 H u0 {2,S} +6 Cs u0 {3,S} +7 H u0 {3,S} +8 H u0 {3,S} """, kinetics = None, ) entry( - index = 124, + index = 130, label = "O-Cs(CsCsH)Cds(H)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cd u0 {1,S} {4,D} {5,S} -3 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 H u0 {2,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} -8 H u0 {3,S} +2 *2 Cd u0 {1,S} {4,D} {5,S} +3 Cs u0 {1,S} {6,S} {7,S} {8,S} +4 C u0 {2,D} +5 H u0 {2,S} +6 Cs u0 {3,S} +7 Cs u0 {3,S} +8 H u0 {3,S} """, kinetics = None, ) entry( - index = 125, + index = 131, label = "O-Cs(CsCsCs)Cds(H)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cd u0 {1,S} {4,D} {5,S} -3 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 H u0 {2,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} -8 Cs u0 {3,S} +2 *2 Cd u0 {1,S} {4,D} {5,S} +3 Cs u0 {1,S} {6,S} {7,S} {8,S} +4 C u0 {2,D} +5 H u0 {2,S} +6 Cs u0 {3,S} +7 Cs u0 {3,S} +8 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 126, + index = 132, label = "O-Cs(HHH)Cds(Cs)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cd u0 {1,S} {4,D} {5,S} -3 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 Cs u0 {2,S} -6 H u0 {3,S} -7 H u0 {3,S} -8 H u0 {3,S} +2 *2 Cd u0 {1,S} {4,D} {5,S} +3 Cs u0 {1,S} {6,S} {7,S} {8,S} +4 C u0 {2,D} +5 Cs u0 {2,S} +6 H u0 {3,S} +7 H u0 {3,S} +8 H u0 {3,S} """, kinetics = None, ) entry( - index = 127, + index = 133, label = "O-Cs(CsHH)Cds(Cs)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cd u0 {1,S} {4,D} {5,S} -3 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 Cs u0 {2,S} -6 Cs u0 {3,S} -7 H u0 {3,S} -8 H u0 {3,S} +2 *2 Cd u0 {1,S} {4,D} {5,S} +3 Cs u0 {1,S} {6,S} {7,S} {8,S} +4 C u0 {2,D} +5 Cs u0 {2,S} +6 Cs u0 {3,S} +7 H u0 {3,S} +8 H u0 {3,S} """, kinetics = None, ) entry( - index = 128, + index = 134, label = "O-Cs(CsCsH)Cds(Cs)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cd u0 {1,S} {4,D} {5,S} -3 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 Cs u0 {2,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} -8 H u0 {3,S} +2 *2 Cd u0 {1,S} {4,D} {5,S} +3 Cs u0 {1,S} {6,S} {7,S} {8,S} +4 C u0 {2,D} +5 Cs u0 {2,S} +6 Cs u0 {3,S} +7 Cs u0 {3,S} +8 H u0 {3,S} """, kinetics = None, ) entry( - index = 129, + index = 135, label = "O-Cs(CsCsCs)Cds(Cs)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cd u0 {1,S} {4,D} {5,S} -3 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 Cs u0 {2,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} -8 Cs u0 {3,S} +2 *2 Cd u0 {1,S} {4,D} {5,S} +3 Cs u0 {1,S} {6,S} {7,S} {8,S} +4 C u0 {2,D} +5 Cs u0 {2,S} +6 Cs u0 {3,S} +7 Cs u0 {3,S} +8 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 130, + index = 136, label = "O-CdCs", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 Cd u0 {1,S} {4,D} -3 *2 Cs u0 {1,S} -4 C u0 {2,D} +2 Cd u0 {1,S} {4,D} +3 *2 Cs u0 {1,S} +4 C u0 {2,D} """, kinetics = None, ) entry( - index = 131, + index = 137, label = "O-Cds(H)Cs(HHH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 Cd u0 {1,S} {4,D} {5,S} -3 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 H u0 {2,S} -6 H u0 {3,S} -7 H u0 {3,S} -8 H u0 {3,S} +2 Cd u0 {1,S} {4,D} {5,S} +3 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} +4 C u0 {2,D} +5 H u0 {2,S} +6 H u0 {3,S} +7 H u0 {3,S} +8 H u0 {3,S} """, kinetics = None, ) entry( - index = 132, + index = 138, label = "O-Cds(H)Cs(CsHH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 Cd u0 {1,S} {4,D} {5,S} -3 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 H u0 {2,S} -6 Cs u0 {3,S} -7 H u0 {3,S} -8 H u0 {3,S} +2 Cd u0 {1,S} {4,D} {5,S} +3 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} +4 C u0 {2,D} +5 H u0 {2,S} +6 Cs u0 {3,S} +7 H u0 {3,S} +8 H u0 {3,S} """, kinetics = None, ) entry( - index = 133, + index = 139, label = "O-Cds(H)Cs(CsCsH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 Cd u0 {1,S} {4,D} {5,S} -3 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 H u0 {2,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} -8 H u0 {3,S} +2 Cd u0 {1,S} {4,D} {5,S} +3 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} +4 C u0 {2,D} +5 H u0 {2,S} +6 Cs u0 {3,S} +7 Cs u0 {3,S} +8 H u0 {3,S} """, kinetics = None, ) entry( - index = 134, + index = 140, label = "O-Cds(H)Cs(CsCsCs)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 Cd u0 {1,S} {4,D} {5,S} -3 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 H u0 {2,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} -8 Cs u0 {3,S} +2 Cd u0 {1,S} {4,D} {5,S} +3 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} +4 C u0 {2,D} +5 H u0 {2,S} +6 Cs u0 {3,S} +7 Cs u0 {3,S} +8 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 135, + index = 141, label = "O-Cds(Cs)Cs(HHH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 Cd u0 {1,S} {4,D} {5,S} -3 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 Cs u0 {2,S} -6 H u0 {3,S} -7 H u0 {3,S} -8 H u0 {3,S} +2 Cd u0 {1,S} {4,D} {5,S} +3 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} +4 C u0 {2,D} +5 Cs u0 {2,S} +6 H u0 {3,S} +7 H u0 {3,S} +8 H u0 {3,S} """, kinetics = None, ) entry( - index = 136, + index = 142, label = "O-Cds(Cs)Cs(CsHH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 Cd u0 {1,S} {4,D} {5,S} -3 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 Cs u0 {2,S} -6 Cs u0 {3,S} -7 H u0 {3,S} -8 H u0 {3,S} +2 Cd u0 {1,S} {4,D} {5,S} +3 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} +4 C u0 {2,D} +5 Cs u0 {2,S} +6 Cs u0 {3,S} +7 H u0 {3,S} +8 H u0 {3,S} """, kinetics = None, ) entry( - index = 137, + index = 143, label = "O-Cds(Cs)Cs(CsCsH)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 Cd u0 {1,S} {4,D} {5,S} -3 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 Cs u0 {2,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} -8 H u0 {3,S} +2 Cd u0 {1,S} {4,D} {5,S} +3 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} +4 C u0 {2,D} +5 Cs u0 {2,S} +6 Cs u0 {3,S} +7 Cs u0 {3,S} +8 H u0 {3,S} """, kinetics = None, ) entry( - index = 138, + index = 144, label = "O-Cds(Cs)Cs(CsCsCs)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 Cd u0 {1,S} {4,D} {5,S} -3 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} -4 C u0 {2,D} -5 Cs u0 {2,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} -8 Cs u0 {3,S} +2 Cd u0 {1,S} {4,D} {5,S} +3 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} +4 C u0 {2,D} +5 Cs u0 {2,S} +6 Cs u0 {3,S} +7 Cs u0 {3,S} +8 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 141, + index = 145, label = "O-CdCt", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Ct u0 {1,S} -3 Cd u0 {1,S} {4,D} -4 C u0 {3,D} +2 *2 Ct u0 {1,S} +3 Cd u0 {1,S} {4,D} +4 C u0 {3,D} """, kinetics = None, ) entry( - index = 142, + index = 146, label = "O-CtCd", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 Ct u0 {1,S} -3 *2 Cd u0 {1,S} {4,D} -4 C u0 {3,D} +2 Ct u0 {1,S} +3 *2 Cd u0 {1,S} {4,D} +4 C u0 {3,D} """, kinetics = None, ) entry( - index = 143, + index = 147, label = "O-CdCb", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cb u0 {1,S} -3 Cd u0 {1,S} {4,D} -4 C u0 {3,D} +2 *2 Cb u0 {1,S} +3 Cd u0 {1,S} {4,D} +4 C u0 {3,D} """, kinetics = None, ) entry( - index = 144, + index = 148, label = "O-CbCd", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 Cb u0 {1,S} -3 *2 Cd u0 {1,S} {4,D} -4 C u0 {3,D} +2 Cb u0 {1,S} +3 *2 Cd u0 {1,S} {4,D} +4 C u0 {3,D} """, kinetics = None, ) entry( - index = 145, + index = 149, label = "O-CdCO", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 CO u0 {1,S} -3 Cd u0 {1,S} {4,D} -4 C u0 {3,D} +2 *2 CO u0 {1,S} +3 Cd u0 {1,S} {4,D} +4 C u0 {3,D} """, kinetics = None, ) entry( - index = 145, + index = 150, label = "O-CdCS", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 CS u0 {1,S} -3 Cd u0 {1,S} {4,D} -4 C u0 {3,D} +2 *2 CS u0 {1,S} +3 Cd u0 {1,S} {4,D} +4 C u0 {3,D} """, kinetics = None, ) entry( - index = 146, + index = 151, label = "O-COCd", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 CO u0 {1,S} -3 *2 Cd u0 {1,S} {4,D} -4 C u0 {3,D} +2 CO u0 {1,S} +3 *2 Cd u0 {1,S} {4,D} +4 C u0 {3,D} """, kinetics = None, ) entry( - index = 146, + index = 152, label = "O-CSCd", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 CS u0 {1,S} -3 *2 Cd u0 {1,S} {4,D} -4 C u0 {3,D} +2 CS u0 {1,S} +3 *2 Cd u0 {1,S} {4,D} +4 C u0 {3,D} """, kinetics = None, ) @@ -2302,653 +2303,653 @@ group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {4,D} -4 C u0 {3,D} -5 C u0 {2,D} -""", - kinetics = None, -) - -entry( - index = 1057, - label = "O-CSulfur", - group = -""" -1 *1 O2s u0 {2,S} {3,S} -2 *2 S u0 {1,S} -3 C u0 {1,S} +2 *2 Cd u0 {1,S} {5,D} +3 Cd u0 {1,S} {4,D} +4 C u0 {3,D} +5 C u0 {2,D} """, kinetics = None, ) entry( - index = 157, + index = 154, label = "O-CS", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 O u0 {1,S} -3 C u0 {1,S} +2 *2 O u0 {1,S} +3 C u0 {1,S} """, kinetics = None, ) entry( - index = 158, + index = 155, label = "O-COss", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 *2 O2s u0 {1,S} -3 Cs u0 {1,S} +3 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 159, + index = 156, label = "O-Cs(HHH)O2s(H)", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 *2 O2s u0 {1,S} {4,S} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 H u0 {2,S} -5 H u0 {3,S} -6 H u0 {3,S} -7 H u0 {3,S} +3 Cs u0 {1,S} {5,S} {6,S} {7,S} +4 H u0 {2,S} +5 H u0 {3,S} +6 H u0 {3,S} +7 H u0 {3,S} """, kinetics = None, ) entry( - index = 160, + index = 157, label = "O-Cs(CsHH)O2s(H)", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 *2 O2s u0 {1,S} {4,S} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 H u0 {2,S} -5 Cs u0 {3,S} -6 H u0 {3,S} -7 H u0 {3,S} +3 Cs u0 {1,S} {5,S} {6,S} {7,S} +4 H u0 {2,S} +5 Cs u0 {3,S} +6 H u0 {3,S} +7 H u0 {3,S} """, kinetics = None, ) entry( - index = 161, + index = 158, label = "O-Cs(CsCsH)O2s(H)", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 *2 O2s u0 {1,S} {4,S} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 H u0 {2,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -7 H u0 {3,S} +3 Cs u0 {1,S} {5,S} {6,S} {7,S} +4 H u0 {2,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} +7 H u0 {3,S} """, kinetics = None, ) entry( - index = 162, + index = 159, label = "O-Cs(CsCsCs)O2s(H)", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 *2 O2s u0 {1,S} {4,S} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 H u0 {2,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} +3 Cs u0 {1,S} {5,S} {6,S} {7,S} +4 H u0 {2,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} +7 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 163, + index = 160, label = "O-Cs(HHH)O2s(Cs)", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 *2 O2s u0 {1,S} {4,S} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 Cs u0 {2,S} -5 H u0 {3,S} -6 H u0 {3,S} -7 H u0 {3,S} +3 Cs u0 {1,S} {5,S} {6,S} {7,S} +4 Cs u0 {2,S} +5 H u0 {3,S} +6 H u0 {3,S} +7 H u0 {3,S} """, kinetics = None, ) entry( - index = 164, + index = 161, label = "O-Cs(CsHH)O2s(Cs)", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 *2 O2s u0 {1,S} {4,S} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 Cs u0 {2,S} -5 Cs u0 {3,S} -6 H u0 {3,S} -7 H u0 {3,S} +3 Cs u0 {1,S} {5,S} {6,S} {7,S} +4 Cs u0 {2,S} +5 Cs u0 {3,S} +6 H u0 {3,S} +7 H u0 {3,S} """, kinetics = None, ) entry( - index = 165, + index = 162, label = "O-Cs(CsCsH)O2s(Cs)", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 *2 O2s u0 {1,S} {4,S} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 Cs u0 {2,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -7 H u0 {3,S} +3 Cs u0 {1,S} {5,S} {6,S} {7,S} +4 Cs u0 {2,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} +7 H u0 {3,S} """, kinetics = None, ) entry( - index = 166, + index = 163, label = "O-Cs(CsCsCs)O2s(Cs)", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 *2 O2s u0 {1,S} {4,S} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 Cs u0 {2,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} +3 Cs u0 {1,S} {5,S} {6,S} {7,S} +4 Cs u0 {2,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} +7 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 167, + index = 164, label = "O-Cs(HHH)O2s(O2s)", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 *2 O2s u0 {1,S} {4,S} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} +3 Cs u0 {1,S} {5,S} {6,S} {7,S} 4 O2s u0 {2,S} -5 H u0 {3,S} -6 H u0 {3,S} -7 H u0 {3,S} +5 H u0 {3,S} +6 H u0 {3,S} +7 H u0 {3,S} """, kinetics = None, ) entry( - index = 168, + index = 165, label = "O-Cs(CsHH)O2s(O2s)", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 *2 O2s u0 {1,S} {4,S} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} +3 Cs u0 {1,S} {5,S} {6,S} {7,S} 4 O2s u0 {2,S} -5 Cs u0 {3,S} -6 H u0 {3,S} -7 H u0 {3,S} +5 Cs u0 {3,S} +6 H u0 {3,S} +7 H u0 {3,S} """, kinetics = None, ) entry( - index = 169, + index = 166, label = "O-Cs(CsCsH)O2s(O2s)", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 *2 O2s u0 {1,S} {4,S} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} +3 Cs u0 {1,S} {5,S} {6,S} {7,S} 4 O2s u0 {2,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -7 H u0 {3,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} +7 H u0 {3,S} """, kinetics = None, ) entry( - index = 170, + index = 167, label = "O-Cs(CsCsCs)O2s(O2s)", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 *2 O2s u0 {1,S} {4,S} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} +3 Cs u0 {1,S} {5,S} {6,S} {7,S} 4 O2s u0 {2,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} +7 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 171, + index = 168, label = "O-CtOs", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 *2 O2s u0 {1,S} -3 Ct u0 {1,S} +3 Ct u0 {1,S} """, kinetics = None, ) entry( - index = 172, + index = 169, label = "O-CbOs", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 *2 O2s u0 {1,S} -3 Cb u0 {1,S} +3 Cb u0 {1,S} """, kinetics = None, ) entry( - index = 173, + index = 170, label = "O-COOs", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 *2 O2s u0 {1,S} -3 CO u0 {1,S} +3 CO u0 {1,S} """, kinetics = None, ) entry( - index = 173, + index = 171, label = "O-CSOs", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 *2 O2s u0 {1,S} -3 CS u0 {1,S} +3 CS u0 {1,S} """, kinetics = None, ) entry( - index = 174, + index = 172, label = "O-CdOs", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 *2 O2s u0 {1,S} -3 Cd u0 {1,S} {4,D} -4 C u0 {3,D} +3 Cd u0 {1,S} {4,D} +4 C u0 {3,D} """, kinetics = None, ) entry( - index = 175, + index = 173, label = "O-Cds(H)O2s(H)", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 *2 O2s u0 {1,S} {6,S} -3 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 H u0 {3,S} -6 H u0 {2,S} +3 Cd u0 {1,S} {4,D} {5,S} +4 C u0 {3,D} +5 H u0 {3,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 176, + index = 174, label = "O-Cds(H)O2s(Cs)", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 *2 O2s u0 {1,S} {6,S} -3 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 H u0 {3,S} -6 Cs u0 {2,S} +3 Cd u0 {1,S} {4,D} {5,S} +4 C u0 {3,D} +5 H u0 {3,S} +6 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 177, + index = 175, label = "O-Cds(H)O2s(O2s)", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 *2 O2s u0 {1,S} {6,S} -3 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 H u0 {3,S} +3 Cd u0 {1,S} {4,D} {5,S} +4 C u0 {3,D} +5 H u0 {3,S} 6 O2s u0 {2,S} """, kinetics = None, ) entry( - index = 178, + index = 176, label = "O-Cds(Cs)O2s(H)", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 *2 O2s u0 {1,S} {6,S} -3 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 Cs u0 {3,S} -6 H u0 {2,S} +3 Cd u0 {1,S} {4,D} {5,S} +4 C u0 {3,D} +5 Cs u0 {3,S} +6 H u0 {2,S} """, kinetics = None, ) entry( - index = 179, + index = 177, label = "O-Cds(Cs)O2s(Cs)", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 *2 O2s u0 {1,S} {6,S} -3 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 Cs u0 {3,S} -6 Cs u0 {2,S} +3 Cd u0 {1,S} {4,D} {5,S} +4 C u0 {3,D} +5 Cs u0 {3,S} +6 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 180, + index = 178, label = "O-Cds(Cs)O2s(O2s)", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 *2 O2s u0 {1,S} {6,S} -3 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 Cs u0 {3,S} +3 Cd u0 {1,S} {4,D} {5,S} +4 C u0 {3,D} +5 Cs u0 {3,S} 6 O2s u0 {2,S} """, kinetics = None, ) entry( - index = 1082, + index = 179, + label = "O-CSulfur", + group = +""" +1 *1 O2s u0 {2,S} {3,S} +2 *2 S u0 {1,S} +3 C u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 180, label = "O-SulfurC", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 S u0 {1,S} -3 *2 C u0 {1,S} +2 S u0 {1,S} +3 *2 C u0 {1,S} """, kinetics = None, ) entry( - index = 182, + index = 181, label = "O-SC", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 O u0 {1,S} -3 *2 C u0 {1,S} +2 O u0 {1,S} +3 *2 C u0 {1,S} """, kinetics = None, ) entry( - index = 183, + index = 182, label = "O-OsCs", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 O2s u0 {1,S} -3 *2 Cs u0 {1,S} +3 *2 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 184, + index = 183, label = "O-O2s(H)Cs(HHH)", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 O2s u0 {1,S} {4,S} -3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 H u0 {2,S} -5 H u0 {3,S} -6 H u0 {3,S} -7 H u0 {3,S} +3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} +4 H u0 {2,S} +5 H u0 {3,S} +6 H u0 {3,S} +7 H u0 {3,S} """, kinetics = None, ) entry( - index = 185, + index = 184, label = "O-O2s(H)Cs(CsHH)", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 O2s u0 {1,S} {4,S} -3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 H u0 {2,S} -5 Cs u0 {3,S} -6 H u0 {3,S} -7 H u0 {3,S} +3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} +4 H u0 {2,S} +5 Cs u0 {3,S} +6 H u0 {3,S} +7 H u0 {3,S} """, kinetics = None, ) entry( - index = 186, + index = 185, label = "O-O2s(H)Cs(CsCsH)", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 O2s u0 {1,S} {4,S} -3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 H u0 {2,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -7 H u0 {3,S} +3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} +4 H u0 {2,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} +7 H u0 {3,S} """, kinetics = None, ) entry( - index = 187, + index = 186, label = "O-O2s(H)Cs(CsCsCs)", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 O2s u0 {1,S} {4,S} -3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 H u0 {2,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} +3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} +4 H u0 {2,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} +7 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 188, + index = 187, label = "O-O2s(Cs)Cs(HHH)", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 O2s u0 {1,S} {4,S} -3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 Cs u0 {2,S} -5 H u0 {3,S} -6 H u0 {3,S} -7 H u0 {3,S} +3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} +4 Cs u0 {2,S} +5 H u0 {3,S} +6 H u0 {3,S} +7 H u0 {3,S} """, kinetics = None, ) entry( - index = 189, + index = 188, label = "O-O2s(Cs)Cs(CsHH)", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 O2s u0 {1,S} {4,S} -3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 Cs u0 {2,S} -5 Cs u0 {3,S} -6 H u0 {3,S} -7 H u0 {3,S} +3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} +4 Cs u0 {2,S} +5 Cs u0 {3,S} +6 H u0 {3,S} +7 H u0 {3,S} """, kinetics = None, ) entry( - index = 190, + index = 189, label = "O-O2s(Cs)Cs(CsCsH)", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 O2s u0 {1,S} {4,S} -3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 Cs u0 {2,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -7 H u0 {3,S} +3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} +4 Cs u0 {2,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} +7 H u0 {3,S} """, kinetics = None, ) entry( - index = 191, + index = 190, label = "O-O2s(Cs)Cs(CsCsCs)", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 O2s u0 {1,S} {4,S} -3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 Cs u0 {2,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} +3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} +4 Cs u0 {2,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} +7 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 192, + index = 191, label = "O-O2s(O2s)Cs(HHH)", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 O2s u0 {1,S} {4,S} -3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} +3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} 4 O2s u0 {2,S} -5 H u0 {3,S} -6 H u0 {3,S} -7 H u0 {3,S} +5 H u0 {3,S} +6 H u0 {3,S} +7 H u0 {3,S} """, kinetics = None, ) entry( - index = 193, + index = 192, label = "O-O2s(O2s)Cs(CsHH)", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 O2s u0 {1,S} {4,S} -3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} +3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} 4 O2s u0 {2,S} -5 Cs u0 {3,S} -6 H u0 {3,S} -7 H u0 {3,S} +5 Cs u0 {3,S} +6 H u0 {3,S} +7 H u0 {3,S} """, kinetics = None, ) entry( - index = 194, + index = 193, label = "O-O2s(O2s)Cs(CsCsH)", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 O2s u0 {1,S} {4,S} -3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} +3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} 4 O2s u0 {2,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -7 H u0 {3,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} +7 H u0 {3,S} """, kinetics = None, ) entry( - index = 195, + index = 194, label = "O-O2s(O2s)Cs(CsCsCs)", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 O2s u0 {1,S} {4,S} -3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} +3 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} 4 O2s u0 {2,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} +7 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 196, + index = 195, label = "O-OsCt", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 O2s u0 {1,S} -3 *2 Ct u0 {1,S} +3 *2 Ct u0 {1,S} """, kinetics = None, ) entry( - index = 197, + index = 196, label = "O-OsCb", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 O2s u0 {1,S} -3 *2 Cb u0 {1,S} +3 *2 Cb u0 {1,S} """, kinetics = None, ) entry( - index = 198, + index = 197, label = "O-OsCO", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 O2s u0 {1,S} -3 *2 CO u0 {1,S} +3 *2 CO u0 {1,S} """, kinetics = None, ) @@ -2960,7 +2961,7 @@ """ 1 *1 O2s u0 {2,S} {3,S} 2 O2s u0 {1,S} -3 *2 CS u0 {1,S} +3 *2 CS u0 {1,S} """, kinetics = None, ) @@ -2972,8 +2973,8 @@ """ 1 *1 O2s u0 {2,S} {3,S} 2 O2s u0 {1,S} -3 *2 Cd u0 {1,S} {4,D} -4 C u0 {3,D} +3 *2 Cd u0 {1,S} {4,D} +4 C u0 {3,D} """, kinetics = None, ) @@ -2985,10 +2986,10 @@ """ 1 *1 O2s u0 {2,S} {3,S} 2 O2s u0 {1,S} {6,S} -3 *2 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 H u0 {3,S} -6 H u0 {2,S} +3 *2 Cd u0 {1,S} {4,D} {5,S} +4 C u0 {3,D} +5 H u0 {3,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -3000,10 +3001,10 @@ """ 1 *1 O2s u0 {2,S} {3,S} 2 O2s u0 {1,S} {6,S} -3 *2 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 H u0 {3,S} -6 Cs u0 {2,S} +3 *2 Cd u0 {1,S} {4,D} {5,S} +4 C u0 {3,D} +5 H u0 {3,S} +6 Cs u0 {2,S} """, kinetics = None, ) @@ -3015,9 +3016,9 @@ """ 1 *1 O2s u0 {2,S} {3,S} 2 O2s u0 {1,S} {6,S} -3 *2 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 H u0 {3,S} +3 *2 Cd u0 {1,S} {4,D} {5,S} +4 C u0 {3,D} +5 H u0 {3,S} 6 O2s u0 {2,S} """, kinetics = None, @@ -3030,10 +3031,10 @@ """ 1 *1 O2s u0 {2,S} {3,S} 2 O2s u0 {1,S} {6,S} -3 *2 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 Cs u0 {3,S} -6 H u0 {2,S} +3 *2 Cd u0 {1,S} {4,D} {5,S} +4 C u0 {3,D} +5 Cs u0 {3,S} +6 H u0 {2,S} """, kinetics = None, ) @@ -3045,10 +3046,10 @@ """ 1 *1 O2s u0 {2,S} {3,S} 2 O2s u0 {1,S} {6,S} -3 *2 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 Cs u0 {3,S} -6 Cs u0 {2,S} +3 *2 Cd u0 {1,S} {4,D} {5,S} +4 C u0 {3,D} +5 Cs u0 {3,S} +6 Cs u0 {2,S} """, kinetics = None, ) @@ -3060,59 +3061,59 @@ """ 1 *1 O2s u0 {2,S} {3,S} 2 O2s u0 {1,S} {6,S} -3 *2 Cd u0 {1,S} {4,D} {5,S} -4 C u0 {3,D} -5 Cs u0 {3,S} +3 *2 Cd u0 {1,S} {4,D} {5,S} +4 C u0 {3,D} +5 Cs u0 {3,S} 6 O2s u0 {2,S} """, kinetics = None, ) entry( - index = 207, + index = 206, label = "O-OsH", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} +2 *2 H u0 {1,S} 3 O2s u0 {1,S} """, kinetics = None, ) entry( - index = 208, + index = 207, label = "O-O2s(H)H", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} +2 *2 H u0 {1,S} 3 O2s u0 {1,S} {4,S} -4 H u0 {3,S} +4 H u0 {3,S} """, kinetics = None, ) entry( - index = 209, + index = 208, label = "O-O2s(Cs)H", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} +2 *2 H u0 {1,S} 3 O2s u0 {1,S} {4,S} -4 Cs u0 {3,S} +4 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 210, + index = 209, label = "O-O2s(O2s)H", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 *2 H u0 {1,S} +2 *2 H u0 {1,S} 3 O2s u0 {1,S} {4,S} 4 O2s u0 {3,S} """, @@ -3120,50 +3121,50 @@ ) entry( - index = 211, + index = 210, label = "O-HOs", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 H u0 {1,S} +2 H u0 {1,S} 3 *2 O2s u0 {1,S} """, kinetics = None, ) entry( - index = 212, + index = 211, label = "O-HOs(H)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 H u0 {1,S} +2 H u0 {1,S} 3 *2 O2s u0 {1,S} {4,S} -4 H u0 {3,S} +4 H u0 {3,S} """, kinetics = None, ) entry( - index = 213, + index = 212, label = "O-HOs(Cs)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 H u0 {1,S} +2 H u0 {1,S} 3 *2 O2s u0 {1,S} {4,S} -4 Cs u0 {3,S} +4 Cs u0 {3,S} """, kinetics = None, ) entry( - index = 214, + index = 213, label = "O-HOs(O2s)", group = """ 1 *1 O2s u0 {2,S} {3,S} -2 H u0 {1,S} +2 H u0 {1,S} 3 *2 O2s u0 {1,S} {4,S} 4 O2s u0 {3,S} """, @@ -3171,7 +3172,7 @@ ) entry( - index = 215, + index = 214, label = "O-OsOs", group = """ @@ -3183,49 +3184,49 @@ ) entry( - index = 216, + index = 215, label = "O-O2s(H)O2s(H)", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 *2 O2s u0 {1,S} {5,S} 3 O2s u0 {1,S} {4,S} -4 H u0 {3,S} -5 H u0 {2,S} +4 H u0 {3,S} +5 H u0 {2,S} """, kinetics = None, ) entry( - index = 217, + index = 216, label = "O-O2s(Cs)O2s(H)", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 *2 O2s u0 {1,S} {5,S} 3 O2s u0 {1,S} {4,S} -4 Cs u0 {3,S} -5 H u0 {2,S} +4 Cs u0 {3,S} +5 H u0 {2,S} """, kinetics = None, ) entry( - index = 218, + index = 217, label = "O-O2s(H)O2s(Cs)", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 O2s u0 {1,S} {5,S} 3 *2 O2s u0 {1,S} {4,S} -4 Cs u0 {3,S} -5 H u0 {2,S} +4 Cs u0 {3,S} +5 H u0 {2,S} """, kinetics = None, ) entry( - index = 219, + index = 218, label = "O-O2s(O2s)O2s(H)", group = """ @@ -3233,13 +3234,13 @@ 2 *2 O2s u0 {1,S} {5,S} 3 O2s u0 {1,S} {4,S} 4 O2s u0 {3,S} -5 H u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) entry( - index = 220, + index = 219, label = "O-O2s(H)O2s(O2s)", group = """ @@ -3247,55 +3248,55 @@ 2 O2s u0 {1,S} {5,S} 3 *2 O2s u0 {1,S} {4,S} 4 O2s u0 {3,S} -5 H u0 {2,S} +5 H u0 {2,S} """, kinetics = None, ) entry( - index = 221, + index = 220, label = "O-O2s(Cs)O2s(Cs)", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 *2 O2s u0 {1,S} {5,S} 3 O2s u0 {1,S} {4,S} -4 Cs u0 {3,S} -5 Cs u0 {2,S} +4 Cs u0 {3,S} +5 Cs u0 {2,S} """, kinetics = None, ) entry( - index = 222, + index = 221, label = "O-O2s(Cs)O2s(O2s)", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 *2 O2s u0 {1,S} {5,S} 3 O2s u0 {1,S} {4,S} -4 Cs u0 {3,S} +4 Cs u0 {3,S} 5 O2s u0 {2,S} """, kinetics = None, ) entry( - index = 223, + index = 222, label = "O-O2s(O2s)O2s(Cs)", group = """ 1 *1 O2s u0 {2,S} {3,S} 2 O2s u0 {1,S} {5,S} 3 *2 O2s u0 {1,S} {4,S} -4 Cs u0 {3,S} +4 Cs u0 {3,S} 5 O2s u0 {2,S} """, kinetics = None, ) entry( - index = 224, + index = 223, label = "O-O2s(O2s)O2s(O2s)", group = """ @@ -3309,19 +3310,63 @@ ) entry( - index = 225, + index = 224, label = "O-RRrad", group = """ -1 *1 O2s u0 {2,S} {3,S} -2 *2 R!H u1 {1,S} -3 R u0 {1,S} +1 *1 O2s u0 {2,S} {3,S} +2 *2 R!H u1 {1,S} +3 R u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 225, + label = "Y_2centeradjbirad", + group = +""" +1 *3 [O2s,Ct,S2s] u1 {2,[S,T]} +2 [O2s,Ct,S2s] u1 {1,[S,T]} +""", + kinetics = None, +) + +entry( + index = 226, + label = "O2b", + group = +""" +1 *3 O2s u1 {2,S} +2 O2s u1 {1,S} +""", + kinetics = None, +) + +entry( + index = 227, + label = "C2b", + group = +""" +1 *3 Ct u1 {2,T} +2 Ct u1 {1,T} +""", + kinetics = None, +) + +entry( + index = 228, + label = "S2b", + group = +""" +1 *3 S2s u1 {2,S} +2 S2s u1 {1,S} """, kinetics = None, ) entry( - index = 226, + index = 229, label = "Y_1centerbirad", group = """ @@ -3331,7 +3376,7 @@ ) entry( - index = 227, + index = 230, label = "HJ", group = """ @@ -3341,7 +3386,7 @@ ) entry( - index = 228, + index = 231, label = "CJ", group = """ @@ -3351,7 +3396,7 @@ ) entry( - index = 229, + index = 232, label = "CbJ", group = """ @@ -3361,7 +3406,7 @@ ) entry( - index = 230, + index = 233, label = "CtJ", group = """ @@ -3372,7 +3417,7 @@ ) entry( - index = 231, + index = 234, label = "CdsJ", group = """ @@ -3384,7 +3429,7 @@ ) entry( - index = 232, + index = 235, label = "CdsJ-H", group = """ @@ -3396,7 +3441,7 @@ ) entry( - index = 233, + index = 236, label = "CdsJ-Cs", group = """ @@ -3408,7 +3453,7 @@ ) entry( - index = 234, + index = 237, label = "CdsJ-Ct", group = """ @@ -3420,7 +3465,7 @@ ) entry( - index = 235, + index = 238, label = "CdsJ-Cb", group = """ @@ -3432,7 +3477,7 @@ ) entry( - index = 236, + index = 239, label = "CdsJ-CO", group = """ @@ -3444,7 +3489,7 @@ ) entry( - index = 236, + index = 240, label = "CdsJ-CS", group = """ @@ -3456,19 +3501,19 @@ ) entry( - index = 238, + index = 241, label = "CdsJ-O2s", group = """ -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} +1 *3 C u1 {2,D} {3,S} +2 C u0 {1,D} 3 O2s u0 {1,S} """, kinetics = None, ) entry( - index = 239, + index = 242, label = "CdsJ-Cd", group = """ @@ -3481,7 +3526,7 @@ ) entry( - index = 241, + index = 243, label = "C=OJ", group = """ @@ -3492,7 +3537,7 @@ ) entry( - index = 242, + index = 244, label = "C=OJ-H", group = """ @@ -3503,7 +3548,7 @@ ) entry( - index = 243, + index = 245, label = "C=OJ-Cs", group = """ @@ -3514,7 +3559,7 @@ ) entry( - index = 244, + index = 246, label = "C=OJ-Ct", group = """ @@ -3525,7 +3570,7 @@ ) entry( - index = 245, + index = 247, label = "C=OJ-Cb", group = """ @@ -3536,7 +3581,7 @@ ) entry( - index = 246, + index = 248, label = "C=OJ-CO", group = """ @@ -3547,7 +3592,7 @@ ) entry( - index = 246, + index = 249, label = "C=OJ-CS", group = """ @@ -3558,18 +3603,18 @@ ) entry( - index = 248, + index = 250, label = "C=OJ-O2s", group = """ -1 *3 CO u1 {2,S} +1 *3 CO u1 {2,S} 2 O2s u0 {1,S} """, kinetics = None, ) entry( - index = 249, + index = 251, label = "C=OJ-Cd", group = """ @@ -3581,7 +3626,7 @@ ) entry( - index = 400, + index = 252, label = "C=SJ", group = """ @@ -3592,7 +3637,7 @@ ) entry( - index = 401, + index = 253, label = "C=SJ-H", group = """ @@ -3603,7 +3648,7 @@ ) entry( - index = 402, + index = 254, label = "C=SJ-Cs", group = """ @@ -3614,7 +3659,7 @@ ) entry( - index = 403, + index = 255, label = "C=SJ-Ct", group = """ @@ -3625,7 +3670,7 @@ ) entry( - index = 404, + index = 256, label = "C=SJ-Cb", group = """ @@ -3636,7 +3681,7 @@ ) entry( - index = 405, + index = 257, label = "C=SJ-CO", group = """ @@ -3647,18 +3692,18 @@ ) entry( - index = 406, + index = 258, label = "C=SJ-O2s", group = """ -1 *3 CS u1 {2,S} +1 *3 CS u1 {2,S} 2 O2s u0 {1,S} """, kinetics = None, ) entry( - index = 407, + index = 259, label = "C=SJ-Cd", group = """ @@ -3670,7 +3715,7 @@ ) entry( - index = 251, + index = 260, label = "CsJ", group = """ @@ -3683,7 +3728,7 @@ ) entry( - index = 252, + index = 261, label = "CsJ-HHH", group = """ @@ -3696,7 +3741,7 @@ ) entry( - index = 253, + index = 262, label = "CsJ-CsHH", group = """ @@ -3709,7 +3754,7 @@ ) entry( - index = 254, + index = 263, label = "CsJ-CsCsH", group = """ @@ -3722,7 +3767,7 @@ ) entry( - index = 255, + index = 264, label = "CsJ-CsCsCs", group = """ @@ -3735,50 +3780,50 @@ ) entry( - index = 262, + index = 265, label = "CsJ-OsHH", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} +1 *3 C u1 {2,S} {3,S} {4,S} 2 O2s u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 263, + index = 266, label = "CsJ-OsCsH", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} +1 *3 C u1 {2,S} {3,S} {4,S} 2 O2s u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +3 Cs u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 266, + index = 267, label = "CsJ-OsOsCs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} +1 *3 C u1 {2,S} {3,S} {4,S} 2 O2s u0 {1,S} 3 O2s u0 {1,S} -4 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 267, + index = 268, label = "CsJ-OsOsOs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} +1 *3 C u1 {2,S} {3,S} {4,S} 2 O2s u0 {1,S} 3 O2s u0 {1,S} 4 O2s u0 {1,S} @@ -3787,46 +3832,46 @@ ) entry( - index = 264, + index = 269, label = "CsJ-OsCsCs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} +1 *3 C u1 {2,S} {3,S} {4,S} 2 O2s u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 265, + index = 270, label = "CsJ-OsOsH", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} +1 *3 C u1 {2,S} {3,S} {4,S} 2 O2s u0 {1,S} 3 O2s u0 {1,S} -4 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 268, + index = 271, label = "CsJ-OneDe", group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 [H,Cs,O2s] u0 {1,S} -4 [H,Cs,O2s] u0 {1,S} +3 [H,Cs,O2s] u0 {1,S} +4 [H,Cs,O2s] u0 {1,S} """, kinetics = None, ) entry( - index = 269, + index = 272, label = "CsJ-OneDeHH", group = """ @@ -3839,7 +3884,7 @@ ) entry( - index = 270, + index = 273, label = "CsJ-CtHH", group = """ @@ -3852,7 +3897,7 @@ ) entry( - index = 271, + index = 274, label = "CsJ-CbHH", group = """ @@ -3865,7 +3910,7 @@ ) entry( - index = 272, + index = 275, label = "CsJ-COHH", group = """ @@ -3878,7 +3923,7 @@ ) entry( - index = 272, + index = 276, label = "CsJ-CSHH", group = """ @@ -3891,7 +3936,7 @@ ) entry( - index = 273, + index = 277, label = "CsJ-CdHH", group = """ @@ -3905,7 +3950,7 @@ ) entry( - index = 275, + index = 278, label = "CsJ-OneDeCsH", group = """ @@ -3918,7 +3963,7 @@ ) entry( - index = 276, + index = 279, label = "CsJ-CtCsH", group = """ @@ -3931,7 +3976,7 @@ ) entry( - index = 277, + index = 280, label = "CsJ-CbCsH", group = """ @@ -3944,7 +3989,7 @@ ) entry( - index = 278, + index = 281, label = "CsJ-COCsH", group = """ @@ -3957,7 +4002,7 @@ ) entry( - index = 279, + index = 282, label = "CsJ-CdCsH", group = """ @@ -3971,20 +4016,20 @@ ) entry( - index = 282, + index = 283, label = "CsJ-OneDeOsH", group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 O2s u0 {1,S} +3 O2s u0 {1,S} 4 H u0 {1,S} """, kinetics = None, ) entry( - index = 283, + index = 284, label = "CsJ-OneDeCsCs", group = """ @@ -3997,7 +4042,7 @@ ) entry( - index = 284, + index = 285, label = "CsJ-CtCsCs", group = """ @@ -4010,7 +4055,7 @@ ) entry( - index = 285, + index = 286, label = "CsJ-CbCsCs", group = """ @@ -4023,7 +4068,7 @@ ) entry( - index = 286, + index = 287, label = "CsJ-COCsCs", group = """ @@ -4036,7 +4081,7 @@ ) entry( - index = 287, + index = 288, label = "CsJ-CdCsCs", group = """ @@ -4050,46 +4095,46 @@ ) entry( - index = 290, + index = 289, label = "CsJ-OneDeOsCs", group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 O2s u0 {1,S} +3 O2s u0 {1,S} 4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 293, + index = 290, label = "CsJ-OneDeOsOs", group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 O2s u0 {1,S} -4 O2s u0 {1,S} +3 O2s u0 {1,S} +4 O2s u0 {1,S} """, kinetics = None, ) entry( - index = 294, + index = 291, label = "CsJ-TwoDe", group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [H,Cs,O2s,S2s] u0 {1,S} +4 [H,Cs,O2s,S2s] u0 {1,S} """, kinetics = None, ) entry( - index = 295, + index = 292, label = "CsJ-TwoDeH", group = """ @@ -4102,7 +4147,7 @@ ) entry( - index = 296, + index = 293, label = "CsJ-CtCtH", group = """ @@ -4115,7 +4160,7 @@ ) entry( - index = 297, + index = 294, label = "CsJ-CtCbH", group = """ @@ -4128,7 +4173,7 @@ ) entry( - index = 298, + index = 295, label = "CsJ-CtCOH", group = """ @@ -4141,7 +4186,7 @@ ) entry( - index = 298, + index = 296, label = "CsJ-CtCSH", group = """ @@ -4154,7 +4199,7 @@ ) entry( - index = 299, + index = 297, label = "CsJ-CbCbH", group = """ @@ -4167,7 +4212,7 @@ ) entry( - index = 300, + index = 298, label = "CsJ-CbCOH", group = """ @@ -4180,7 +4225,7 @@ ) entry( - index = 300, + index = 299, label = "CsJ-CbCSH", group = """ @@ -4193,7 +4238,7 @@ ) entry( - index = 301, + index = 300, label = "CsJ-COCOH", group = """ @@ -4261,7 +4306,7 @@ ) entry( - index = 304, + index = 305, label = "CsJ-CdCSH", group = """ @@ -4275,7 +4320,7 @@ ) entry( - index = 308, + index = 306, label = "CsJ-CdCdH", group = """ @@ -4290,7 +4335,7 @@ ) entry( - index = 311, + index = 307, label = "CsJ-TwoDeCs", group = """ @@ -4303,7 +4348,7 @@ ) entry( - index = 312, + index = 308, label = "CsJ-CtCtCs", group = """ @@ -4316,7 +4361,7 @@ ) entry( - index = 313, + index = 309, label = "CsJ-CtCbCs", group = """ @@ -4329,7 +4374,7 @@ ) entry( - index = 314, + index = 310, label = "CsJ-CtCOCs", group = """ @@ -4342,7 +4387,7 @@ ) entry( - index = 314, + index = 311, label = "CsJ-CtCSCs", group = """ @@ -4355,7 +4400,7 @@ ) entry( - index = 315, + index = 312, label = "CsJ-CbCbCs", group = """ @@ -4368,7 +4413,7 @@ ) entry( - index = 316, + index = 313, label = "CsJ-CbCOCs", group = """ @@ -4381,7 +4426,7 @@ ) entry( - index = 316, + index = 314, label = "CsJ-CbCSCs", group = """ @@ -4394,7 +4439,7 @@ ) entry( - index = 317, + index = 315, label = "CsJ-COCOCs", group = """ @@ -4407,7 +4452,7 @@ ) entry( - index = 317, + index = 316, label = "CsJ-CSCSCs", group = """ @@ -4420,7 +4465,7 @@ ) entry( - index = 318, + index = 317, label = "CsJ-CdCtCs", group = """ @@ -4434,7 +4479,7 @@ ) entry( - index = 319, + index = 318, label = "CsJ-CdCbCs", group = """ @@ -4448,7 +4493,7 @@ ) entry( - index = 320, + index = 319, label = "CsJ-CdCOCs", group = """ @@ -4476,7 +4521,7 @@ ) entry( - index = 324, + index = 321, label = "CsJ-CdCdCs", group = """ @@ -4491,20 +4536,20 @@ ) entry( - index = 328, + index = 322, label = "CsJ-TwoDeOs", group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 O2s u0 {1,S} +4 O2s u0 {1,S} """, kinetics = None, ) entry( - index = 328, + index = 323, label = "CsJ-TwoDeSs", group = """ @@ -4517,7 +4562,7 @@ ) entry( - index = 329, + index = 324, label = "CsJ-ThreeDe", group = """ @@ -4530,51 +4575,7 @@ ) entry( - index = 330, - label = "Y_2centeradjbirad", - group = -""" -1 *3 [O2s,Ct,S2s] u1 {2,[S,T]} -2 [O2s,Ct,S2s] u1 {1,[S,T]} -""", - kinetics = None, -) - -entry( - index = 331, - label = "O2b", - group = -""" -1 *3 O2s u1 {2,S} -2 O2s u1 {1,S} -""", - kinetics = None, -) - -entry( - index = 332, - label = "C2b", - group = -""" -1 *3 Ct u1 {2,T} -2 Ct u1 {1,T} -""", - kinetics = None, -) - -entry( - index = 1331, - label = "S2b", - group = -""" -1 *3 S2s u1 {2,S} -2 S2s u1 {1,S} -""", - kinetics = None, -) - -entry( - index = 333, + index = 325, label = "OJ", group = """ @@ -4584,40 +4585,40 @@ ) entry( - index = 334, + index = 326, label = "OsJ", group = """ 1 *3 O2s u1 {2,S} -2 R u0 {1,S} +2 R u0 {1,S} """, kinetics = None, ) entry( - index = 335, + index = 327, label = "OsJ-H", group = """ 1 *3 O2s u1 {2,S} -2 H u0 {1,S} +2 H u0 {1,S} """, kinetics = None, ) entry( - index = 336, + index = 328, label = "OsJ-Cs", group = """ 1 *3 O2s u1 {2,S} -2 Cs u0 {1,S} +2 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 337, + index = 329, label = "OsJ-O2s", group = """ @@ -4628,74 +4629,74 @@ ) entry( - index = 338, + index = 330, label = "OsJ-OneDe", group = """ -1 *3 O2s u1 {2,S} +1 *3 O2s u1 {2,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) entry( - index = 339, + index = 331, label = "OsJ-Ct", group = """ 1 *3 O2s u1 {2,S} -2 Ct u0 {1,S} +2 Ct u0 {1,S} """, kinetics = None, ) entry( - index = 340, + index = 332, label = "OsJ-Cb", group = """ 1 *3 O2s u1 {2,S} -2 Cb u0 {1,S} +2 Cb u0 {1,S} """, kinetics = None, ) entry( - index = 341, + index = 333, label = "OsJ-CO", group = """ 1 *3 O2s u1 {2,S} -2 CO u0 {1,S} +2 CO u0 {1,S} """, kinetics = None, ) entry( - index = 341, + index = 334, label = "OsJ-CS", group = """ 1 *3 O2s u1 {2,S} -2 CS u0 {1,S} +2 CS u0 {1,S} """, kinetics = None, ) entry( - index = 342, + index = 335, label = "OsJ-Cd", group = """ 1 *3 O2s u1 {2,S} -2 Cd u0 {1,S} {3,D} -3 C u0 {2,D} +2 Cd u0 {1,S} {3,D} +3 C u0 {2,D} """, kinetics = None, ) entry( - index = 800, + index = 336, label = "SJ", group = """ @@ -4705,7 +4706,7 @@ ) entry( - index = 801, + index = 337, label = "SsJ", group = """ @@ -4716,7 +4717,7 @@ ) entry( - index = 802, + index = 338, label = "SsJ-H", group = """ @@ -4727,7 +4728,7 @@ ) entry( - index = 803, + index = 339, label = "SsJ-Cs", group = """ @@ -4738,7 +4739,7 @@ ) entry( - index = 804, + index = 340, label = "SsJ-SOs", group = """ @@ -4749,7 +4750,7 @@ ) entry( - index = 805, + index = 341, label = "SsJ-OneDe", group = """ @@ -4760,7 +4761,7 @@ ) entry( - index = 806, + index = 342, label = "SsJ-Ct", group = """ @@ -4771,7 +4772,7 @@ ) entry( - index = 807, + index = 343, label = "SsJ-Cb", group = """ @@ -4782,7 +4783,7 @@ ) entry( - index = 808, + index = 344, label = "SsJ-CO", group = """ @@ -4793,7 +4794,7 @@ ) entry( - index = 809, + index = 345, label = "SsJ-Cd", group = """ @@ -4805,7 +4806,7 @@ ) entry( - index = 350, + index = 346, label = "NJ", group = """ diff --git a/input/kinetics/families/Substitution_O/rules.py b/input/kinetics/families/Substitution_O/rules.py index 753c205944..8fb3eecce5 100644 --- a/input/kinetics/families/Substitution_O/rules.py +++ b/input/kinetics/families/Substitution_O/rules.py @@ -17,7 +17,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -32,7 +32,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -47,7 +47,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -62,7 +62,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -77,7 +77,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -92,7 +92,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -107,7 +107,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -122,7 +122,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -137,7 +137,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -152,7 +152,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -167,7 +167,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -182,7 +182,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -197,7 +197,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)""", ) @@ -212,7 +212,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -227,7 +227,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -242,7 +242,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -257,7 +257,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -272,7 +272,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -287,7 +287,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -302,7 +302,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -317,7 +317,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)""", ) @@ -332,7 +332,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -347,7 +347,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -362,7 +362,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -377,7 +377,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -392,7 +392,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -407,7 +407,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -422,7 +422,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -437,7 +437,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -452,7 +452,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -467,7 +467,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -482,7 +482,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)""", ) @@ -497,7 +497,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -512,7 +512,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -527,7 +527,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -542,7 +542,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -557,7 +557,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -572,7 +572,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -587,7 +587,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -602,7 +602,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -617,7 +617,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -632,7 +632,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -647,7 +647,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -662,7 +662,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -677,7 +677,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -692,7 +692,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -707,7 +707,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -722,7 +722,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -737,7 +737,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -752,7 +752,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -767,7 +767,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -782,7 +782,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)""", ) @@ -797,7 +797,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)""", ) @@ -812,7 +812,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -827,7 +827,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -842,7 +842,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -857,7 +857,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -872,7 +872,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -887,7 +887,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -902,7 +902,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -917,7 +917,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -932,7 +932,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -947,7 +947,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -962,7 +962,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -977,7 +977,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -992,7 +992,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1007,7 +1007,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1022,7 +1022,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1037,7 +1037,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1052,7 +1052,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1067,7 +1067,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1082,7 +1082,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1097,7 +1097,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1112,7 +1112,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1127,7 +1127,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1142,7 +1142,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1157,7 +1157,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1172,7 +1172,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1187,7 +1187,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1202,7 +1202,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1217,7 +1217,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1232,7 +1232,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1247,7 +1247,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1262,7 +1262,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1277,7 +1277,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1292,7 +1292,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)""", ) @@ -1307,7 +1307,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1322,7 +1322,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1337,7 +1337,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1352,7 +1352,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1367,7 +1367,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1382,7 +1382,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1397,7 +1397,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1412,7 +1412,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1427,7 +1427,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1442,7 +1442,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1457,7 +1457,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)""", ) @@ -1472,7 +1472,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1487,7 +1487,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1502,7 +1502,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1517,7 +1517,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1532,7 +1532,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1547,7 +1547,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1562,7 +1562,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1577,7 +1577,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1592,7 +1592,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1607,7 +1607,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1622,7 +1622,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1637,7 +1637,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1652,7 +1652,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1667,7 +1667,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1682,7 +1682,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1697,7 +1697,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1712,7 +1712,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1727,7 +1727,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1742,7 +1742,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1757,7 +1757,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)""", ) @@ -1772,7 +1772,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)""", ) @@ -1787,7 +1787,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1802,7 +1802,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1817,7 +1817,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1832,7 +1832,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1847,7 +1847,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1862,7 +1862,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1877,7 +1877,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1892,7 +1892,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1907,7 +1907,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1922,7 +1922,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)""", ) @@ -1937,7 +1937,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) @@ -1952,7 +1952,7 @@ Tmin = (500, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", ) From 1f919db3e0b222a5e5e5da0d6bde8fef8d0c2489 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Thu, 14 Jun 2018 15:18:47 -0400 Subject: [PATCH 173/203] rank update SubstitutionS --- .../kinetics/families/SubstitutionS/groups.py | 795 +++++++++--------- .../kinetics/families/SubstitutionS/rules.py | 324 +++---- 2 files changed, 560 insertions(+), 559 deletions(-) diff --git a/input/kinetics/families/SubstitutionS/groups.py b/input/kinetics/families/SubstitutionS/groups.py index a22294038f..839c5b2508 100644 --- a/input/kinetics/families/SubstitutionS/groups.py +++ b/input/kinetics/families/SubstitutionS/groups.py @@ -9,6 +9,7 @@ template(reactants=["S-RR_or_RRrad", "YJ"], products=["S-RR_or_RRrad", "YJ"], ownReverse=True) +reversible = True recipe(actions=[ ['BREAK_BOND', '*1', 1, '*2'], ['FORM_BOND', '*1', 1, '*3'], @@ -17,21 +18,21 @@ ]) entry( - index = 1, + index = 0, label = "S-RR_or_RRrad", group = "OR{S-RR, S-RRrad}", kinetics = None, ) entry( - index = 2, + index = 1, label = "YJ", group = "OR{Y_2centeradjbirad, HJ, CJ, O_rad, SJ, Y_1centerbirad}", kinetics = None, ) entry( - index = 3, + index = 2, label = "S-RR", group = """ @@ -43,7 +44,7 @@ ) entry( - index = 4, + index = 3, label = "S-HH", group = """ @@ -158,11 +159,11 @@ label = "S-Cs(OneDe)H", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 [H,Cs] u0 {3,S} -5 [H,Cs] u0 {3,S} +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 [H,Cs] u0 {3,S} +5 [H,Cs] u0 {3,S} 6 [Cd,CO,CS,Ct,Cb] u0 {3,S} """, kinetics = None, @@ -174,11 +175,11 @@ group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cd u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +2 *2 H u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cd u0 {3,S} +5 H u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) @@ -189,11 +190,11 @@ group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cd u0 {3,S} -5 Cs u0 {3,S} -6 H u0 {3,S} +2 *2 H u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cd u0 {3,S} +5 Cs u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) @@ -204,11 +205,11 @@ group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Cd u0 {3,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} +2 *2 H u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Cd u0 {3,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} """, kinetics = None, ) @@ -219,11 +220,11 @@ group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Ct u0 {3,S} -5 H u0 {3,S} -6 H u0 {3,S} +2 *2 H u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Ct u0 {3,S} +5 H u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) @@ -234,11 +235,11 @@ group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Ct u0 {3,S} -5 Cs u0 {3,S} -6 H u0 {3,S} +2 *2 H u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Ct u0 {3,S} +5 Cs u0 {3,S} +6 H u0 {3,S} """, kinetics = None, ) @@ -249,11 +250,11 @@ group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 *2 H u0 {1,S} -3 Cs u0 {1,S} {4,S} {5,S} {6,S} -4 Ct u0 {3,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} +2 *2 H u0 {1,S} +3 Cs u0 {1,S} {4,S} {5,S} {6,S} +4 Ct u0 {3,S} +5 Cs u0 {3,S} +6 Cs u0 {3,S} """, kinetics = None, ) @@ -289,7 +290,7 @@ ) entry( - index = 23, + index = 20, label = "S-CdH", group = """ @@ -302,7 +303,7 @@ ) entry( - index = 24, + index = 21, label = "S-Cds(H)H", group = """ @@ -316,7 +317,7 @@ ) entry( - index = 25, + index = 22, label = "S-Cds(Cs)H", group = """ @@ -330,7 +331,7 @@ ) entry( - index = 20, + index = 23, label = "S-CtH", group = """ @@ -342,7 +343,7 @@ ) entry( - index = 21, + index = 24, label = "S-CbH", group = """ @@ -354,7 +355,7 @@ ) entry( - index = 22, + index = 25, label = "S-COH", group = """ @@ -406,9 +407,9 @@ label = "S-HCs(NonDe)", group = """ -1 *1 S2s u0 p2 c0 {2,S} {3,S} -2 H u0 {1,S} -3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +1 *1 S2s u0 p2 c0 {2,S} {3,S} +2 H u0 {1,S} +3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} 4 [H,Cs,O2s,S2s] u0 {3,S} 5 [H,Cs,O2s,S2s] u0 {3,S} 6 [H,Cs,O2s,S2s] u0 {3,S} @@ -485,16 +486,16 @@ 2 H u0 {1,S} 3 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} 4 Cs u0 {3,S} -5 O2s u0 {3,S} +5 O2s u0 {3,S} 6 H u0 {3,S} """, kinetics = None, ) entry( - index = 403, + index = 35, label = "S-HCs(CsSH)", - group = + group = """ 1 *1 S2s u0 p2 c0 {2,S} {3,S} 2 H u0 {1,S} @@ -507,7 +508,7 @@ ) entry( - index = 35, + index = 36, label = "S-HCs(OneDe)", group = """ @@ -522,7 +523,7 @@ ) entry( - index = 36, + index = 37, label = "S-HCs(CdHH)", group = """ @@ -537,7 +538,7 @@ ) entry( - index = 37, + index = 38, label = "S-HCs(CdCsH)", group = """ @@ -552,7 +553,7 @@ ) entry( - index = 38, + index = 39, label = "S-HCs(CdCsCs)", group = """ @@ -567,7 +568,7 @@ ) entry( - index = 39, + index = 40, label = "S-HCs(CtHH)", group = """ @@ -582,7 +583,7 @@ ) entry( - index = 40, + index = 41, label = "S-HCs(CtCsH)", group = """ @@ -597,7 +598,7 @@ ) entry( - index = 41, + index = 42, label = "S-HCs(CtCsCs)", group = """ @@ -612,7 +613,7 @@ ) entry( - index = 42, + index = 43, label = "S-HCs(TwoDe)", group = """ @@ -627,7 +628,7 @@ ) entry( - index = 43, + index = 44, label = "S-HCs(ThreeDe)", group = """ @@ -642,7 +643,7 @@ ) entry( - index = 48, + index = 45, label = "S-HCd", group = """ @@ -655,7 +656,7 @@ ) entry( - index = 49, + index = 46, label = "S-HCds(H)", group = """ @@ -669,7 +670,7 @@ ) entry( - index = 50, + index = 47, label = "S-HCds(Cs)", group = """ @@ -683,7 +684,7 @@ ) entry( - index = 44, + index = 48, label = "S-HCt", group = """ @@ -695,7 +696,7 @@ ) entry( - index = 45, + index = 49, label = "S-HCb", group = """ @@ -707,7 +708,7 @@ ) entry( - index = 46, + index = 50, label = "S-HCO", group = """ @@ -719,7 +720,7 @@ ) entry( - index = 47, + index = 51, label = "S-HCO(H)", group = """ @@ -732,7 +733,7 @@ ) entry( - index = 51, + index = 52, label = "S-HCS", group = """ @@ -744,7 +745,7 @@ ) entry( - index = 52, + index = 53, label = "S-CC", group = """ @@ -756,7 +757,7 @@ ) entry( - index = 53, + index = 54, label = "S-CsCs", group = """ @@ -768,7 +769,7 @@ ) entry( - index = 54, + index = 55, label = "S-Cs(NonDe)Cs(NonDe)", group = """ @@ -786,7 +787,7 @@ ) entry( - index = 55, + index = 56, label = "S-Cs(HHH)Cs(HHH)", group = """ @@ -804,7 +805,7 @@ ) entry( - index = 56, + index = 57, label = "S-Cs(HHH)Cs(CsHH)", group = """ @@ -822,7 +823,7 @@ ) entry( - index = 57, + index = 58, label = "S-Cs(CsHH)Cs(HHH)", group = """ @@ -840,7 +841,7 @@ ) entry( - index = 58, + index = 59, label = "S-Cs(HHH)Cs(CsCsH)", group = """ @@ -858,7 +859,7 @@ ) entry( - index = 59, + index = 60, label = "S-Cs(CsCsH)Cs(HHH)", group = """ @@ -876,7 +877,7 @@ ) entry( - index = 60, + index = 61, label = "S-Cs(HHH)Cs(CsCsCs)", group = """ @@ -894,7 +895,7 @@ ) entry( - index = 61, + index = 62, label = "S-Cs(CsCsCs)Cs(HHH)", group = """ @@ -912,7 +913,7 @@ ) entry( - index = 62, + index = 63, label = "S-Cs(CsHH)Cs(CsHH)", group = """ @@ -930,7 +931,7 @@ ) entry( - index = 63, + index = 64, label = "S-Cs(CsHH)Cs(CsCsH)", group = """ @@ -948,7 +949,7 @@ ) entry( - index = 64, + index = 65, label = "S-Cs(CsCsH)Cs(CsHH)", group = """ @@ -966,7 +967,7 @@ ) entry( - index = 65, + index = 66, label = "S-Cs(CsHH)Cs(CsCsCs)", group = """ @@ -984,7 +985,7 @@ ) entry( - index = 66, + index = 67, label = "S-Cs(CsCsCs)Cs(CsHH)", group = """ @@ -1002,7 +1003,7 @@ ) entry( - index = 67, + index = 68, label = "S-Cs(CsCsH)Cs(CsCsH)", group = """ @@ -1020,7 +1021,7 @@ ) entry( - index = 68, + index = 69, label = "S-Cs(CsCsH)Cs(CsCsCs)", group = """ @@ -1038,7 +1039,7 @@ ) entry( - index = 69, + index = 70, label = "S-Cs(CsCsCs)Cs(CsCsH)", group = """ @@ -1056,7 +1057,7 @@ ) entry( - index = 70, + index = 71, label = "S-Cs(CsCsCs)Cs(CsCsCs)", group = """ @@ -1074,7 +1075,7 @@ ) entry( - index = 71, + index = 72, label = "S-Cs(NonDe)Cs(De)", group = """ @@ -1092,7 +1093,7 @@ ) entry( - index = 72, + index = 73, label = "S-Cs(NonDe)Cs(OneDe)", group = """ @@ -1110,7 +1111,7 @@ ) entry( - index = 73, + index = 74, label = "S-Cs(HHH)Cs(CdHH)", group = """ @@ -1128,7 +1129,7 @@ ) entry( - index = 74, + index = 75, label = "S-Cs(HHH)Cs(CdCsH)", group = """ @@ -1146,7 +1147,7 @@ ) entry( - index = 75, + index = 76, label = "S-Cs(HHH)Cs(CdCsCs)", group = """ @@ -1164,7 +1165,7 @@ ) entry( - index = 76, + index = 77, label = "S-Cs(HHH)Cs(CtHH)", group = """ @@ -1182,7 +1183,7 @@ ) entry( - index = 77, + index = 78, label = "S-Cs(HHH)Cs(CtCsH)", group = """ @@ -1200,7 +1201,7 @@ ) entry( - index = 78, + index = 79, label = "S-Cs(HHH)Cs(CtCsCs)", group = """ @@ -1218,7 +1219,7 @@ ) entry( - index = 79, + index = 80, label = "S-Cs(NonDe)Cs(TwoDe)", group = """ @@ -1236,7 +1237,7 @@ ) entry( - index = 80, + index = 81, label = "S-Cs(NonDe)Cs(ThreeDe)", group = """ @@ -1254,7 +1255,7 @@ ) entry( - index = 81, + index = 82, label = "S-Cs(De)Cs(NonDe)", group = """ @@ -1272,7 +1273,7 @@ ) entry( - index = 82, + index = 83, label = "S-Cs(OneDe)Cs(NonDe)", group = """ @@ -1290,7 +1291,7 @@ ) entry( - index = 83, + index = 84, label = "S-Cs(CdHH)Cs(HHH)", group = """ @@ -1308,7 +1309,7 @@ ) entry( - index = 84, + index = 85, label = "S-Cs(CdCsH)Cs(HHH)", group = """ @@ -1326,7 +1327,7 @@ ) entry( - index = 85, + index = 86, label = "S-Cs(CdCsCs)Cs(HHH)", group = """ @@ -1344,7 +1345,7 @@ ) entry( - index = 86, + index = 87, label = "S-Cs(CtHH)Cs(HHH)", group = """ @@ -1362,7 +1363,7 @@ ) entry( - index = 87, + index = 88, label = "S-Cs(CtCsH)Cs(HHH)", group = """ @@ -1380,7 +1381,7 @@ ) entry( - index = 88, + index = 89, label = "S-Cs(CtCsCs)Cs(HHH)", group = """ @@ -1398,7 +1399,7 @@ ) entry( - index = 89, + index = 90, label = "S-Cs(TwoDe)Cs(NonDe)", group = """ @@ -1416,7 +1417,7 @@ ) entry( - index = 90, + index = 91, label = "S-Cs(ThreeDe)Cs(NonDe)", group = """ @@ -1434,7 +1435,7 @@ ) entry( - index = 122, + index = 92, label = "S-CsCd", group = """ @@ -1447,7 +1448,7 @@ ) entry( - index = 123, + index = 93, label = "S-Cs(HHH)Cds(H)", group = """ @@ -1464,7 +1465,7 @@ ) entry( - index = 124, + index = 94, label = "S-Cs(CsHH)Cds(H)", group = """ @@ -1481,7 +1482,7 @@ ) entry( - index = 125, + index = 95, label = "S-Cs(CsCsH)Cds(H)", group = """ @@ -1498,7 +1499,7 @@ ) entry( - index = 126, + index = 96, label = "S-Cs(CsCsCs)Cds(H)", group = """ @@ -1515,7 +1516,7 @@ ) entry( - index = 127, + index = 97, label = "S-Cs(HHH)Cds(Cs)", group = """ @@ -1532,7 +1533,7 @@ ) entry( - index = 128, + index = 98, label = "S-Cs(CsHH)Cds(Cs)", group = """ @@ -1549,7 +1550,7 @@ ) entry( - index = 129, + index = 99, label = "S-Cs(CsCsH)Cds(Cs)", group = """ @@ -1566,7 +1567,7 @@ ) entry( - index = 130, + index = 100, label = "S-Cs(CsCsCs)Cds(Cs)", group = """ @@ -1583,7 +1584,7 @@ ) entry( - index = 131, + index = 101, label = "S-CdCs", group = """ @@ -1596,7 +1597,7 @@ ) entry( - index = 132, + index = 102, label = "S-Cds(H)Cs(HHH)", group = """ @@ -1613,7 +1614,7 @@ ) entry( - index = 133, + index = 103, label = "S-Cds(H)Cs(CsHH)", group = """ @@ -1630,7 +1631,7 @@ ) entry( - index = 134, + index = 104, label = "S-Cds(H)Cs(CsCsH)", group = """ @@ -1647,7 +1648,7 @@ ) entry( - index = 135, + index = 105, label = "S-Cds(H)Cs(CsCsCs)", group = """ @@ -1664,7 +1665,7 @@ ) entry( - index = 136, + index = 106, label = "S-Cds(Cs)Cs(HHH)", group = """ @@ -1681,7 +1682,7 @@ ) entry( - index = 137, + index = 107, label = "S-Cds(Cs)Cs(CsHH)", group = """ @@ -1698,7 +1699,7 @@ ) entry( - index = 138, + index = 108, label = "S-Cds(Cs)Cs(CsCsH)", group = """ @@ -1715,7 +1716,7 @@ ) entry( - index = 139, + index = 109, label = "S-Cds(Cs)Cs(CsCsCs)", group = """ @@ -1732,7 +1733,7 @@ ) entry( - index = 91, + index = 110, label = "S-CsCt", group = """ @@ -1744,7 +1745,7 @@ ) entry( - index = 92, + index = 111, label = "S-Cs(HHH)Ct", group = """ @@ -1759,7 +1760,7 @@ ) entry( - index = 93, + index = 112, label = "S-Cs(CsHH)Ct", group = """ @@ -1774,7 +1775,7 @@ ) entry( - index = 94, + index = 113, label = "S-Cs(CsCsH)Ct", group = """ @@ -1789,7 +1790,7 @@ ) entry( - index = 95, + index = 114, label = "S-Cs(CsCsCs)Ct", group = """ @@ -1804,7 +1805,7 @@ ) entry( - index = 96, + index = 115, label = "S-CtCs", group = """ @@ -1816,7 +1817,7 @@ ) entry( - index = 97, + index = 116, label = "S-CtCs(HHH)", group = """ @@ -1831,7 +1832,7 @@ ) entry( - index = 98, + index = 117, label = "S-CtCs(CsHH)", group = """ @@ -1846,7 +1847,7 @@ ) entry( - index = 99, + index = 118, label = "S-CtCs(CsCsH)", group = """ @@ -1861,7 +1862,7 @@ ) entry( - index = 100, + index = 119, label = "S-CtCs(CsCsCs)", group = """ @@ -1876,7 +1877,7 @@ ) entry( - index = 101, + index = 120, label = "S-CsCb", group = """ @@ -1888,7 +1889,7 @@ ) entry( - index = 102, + index = 121, label = "S-Cs(HHH)Cb", group = """ @@ -1903,7 +1904,7 @@ ) entry( - index = 103, + index = 122, label = "S-Cs(CsHH)Cb", group = """ @@ -1918,7 +1919,7 @@ ) entry( - index = 104, + index = 123, label = "S-Cs(CsCsH)Cb", group = """ @@ -1933,7 +1934,7 @@ ) entry( - index = 105, + index = 124, label = "S-Cs(CsCsCs)Cb", group = """ @@ -1948,7 +1949,7 @@ ) entry( - index = 106, + index = 125, label = "S-CbCs", group = """ @@ -1960,7 +1961,7 @@ ) entry( - index = 107, + index = 126, label = "S-CbCs(HHH)", group = """ @@ -1975,7 +1976,7 @@ ) entry( - index = 108, + index = 127, label = "S-CbCs(CsHH)", group = """ @@ -1990,7 +1991,7 @@ ) entry( - index = 109, + index = 128, label = "S-CbCs(CsCsH)", group = """ @@ -2005,7 +2006,7 @@ ) entry( - index = 110, + index = 129, label = "S-CbCs(CsCsCs)", group = """ @@ -2020,7 +2021,7 @@ ) entry( - index = 111, + index = 130, label = "S-CsCO", group = """ @@ -2032,7 +2033,7 @@ ) entry( - index = 112, + index = 131, label = "S-COCs", group = """ @@ -2044,7 +2045,7 @@ ) entry( - index = 140, + index = 132, label = "S-CsC=S", group = """ @@ -2056,7 +2057,7 @@ ) entry( - index = 141, + index = 133, label = "S-C=SCs", group = """ @@ -2068,7 +2069,7 @@ ) entry( - index = 154, + index = 134, label = "S-CdCd", group = """ @@ -2082,7 +2083,7 @@ ) entry( - index = 142, + index = 135, label = "S-CdCt", group = """ @@ -2095,7 +2096,7 @@ ) entry( - index = 143, + index = 136, label = "S-CtCd", group = """ @@ -2108,7 +2109,7 @@ ) entry( - index = 144, + index = 137, label = "S-CdCb", group = """ @@ -2121,7 +2122,7 @@ ) entry( - index = 145, + index = 138, label = "S-CbCd", group = """ @@ -2134,7 +2135,7 @@ ) entry( - index = 146, + index = 139, label = "S-CdCO", group = """ @@ -2147,7 +2148,7 @@ ) entry( - index = 147, + index = 140, label = "S-COCd", group = """ @@ -2160,7 +2161,7 @@ ) entry( - index = 155, + index = 141, label = "S-CdC=S", group = """ @@ -2173,7 +2174,7 @@ ) entry( - index = 156, + index = 142, label = "S-C=SCd", group = """ @@ -2186,7 +2187,7 @@ ) entry( - index = 113, + index = 143, label = "S-CtCt", group = """ @@ -2198,7 +2199,7 @@ ) entry( - index = 114, + index = 144, label = "S-CtCb", group = """ @@ -2210,7 +2211,7 @@ ) entry( - index = 115, + index = 145, label = "S-CbCt", group = """ @@ -2222,7 +2223,7 @@ ) entry( - index = 116, + index = 146, label = "S-CtCO", group = """ @@ -2234,7 +2235,7 @@ ) entry( - index = 117, + index = 147, label = "S-COCt", group = """ @@ -2270,7 +2271,7 @@ ) entry( - index = 118, + index = 150, label = "S-CbCb", group = """ @@ -2282,7 +2283,7 @@ ) entry( - index = 119, + index = 151, label = "S-CbCO", group = """ @@ -2294,7 +2295,7 @@ ) entry( - index = 120, + index = 152, label = "S-COCb", group = """ @@ -2306,7 +2307,7 @@ ) entry( - index = 150, + index = 153, label = "S-CbC=S", group = """ @@ -2318,7 +2319,7 @@ ) entry( - index = 151, + index = 154, label = "S-C=SCb", group = """ @@ -2330,7 +2331,7 @@ ) entry( - index = 121, + index = 155, label = "S-COCO", group = """ @@ -2342,7 +2343,7 @@ ) entry( - index = 152, + index = 156, label = "S-COC=S", group = """ @@ -2354,7 +2355,7 @@ ) entry( - index = 153, + index = 157, label = "S-C=SCO", group = """ @@ -2366,7 +2367,7 @@ ) entry( - index = 157, + index = 158, label = "S-C=SC=S", group = """ @@ -2378,7 +2379,7 @@ ) entry( - index = 158, + index = 159, label = "S-CS", group = """ @@ -2390,7 +2391,7 @@ ) entry( - index = 159, + index = 160, label = "S-CsSs", group = """ @@ -2402,7 +2403,7 @@ ) entry( - index = 160, + index = 161, label = "S-Cs(HHH)S2s(H)", group = """ @@ -2418,7 +2419,7 @@ ) entry( - index = 161, + index = 162, label = "S-Cs(CsHH)S2s(H)", group = """ @@ -2434,7 +2435,7 @@ ) entry( - index = 162, + index = 163, label = "S-Cs(CsCsH)S2s(H)", group = """ @@ -2450,7 +2451,7 @@ ) entry( - index = 163, + index = 164, label = "S-Cs(CsCsCs)S2s(H)", group = """ @@ -2466,7 +2467,7 @@ ) entry( - index = 164, + index = 165, label = "S-Cs(HHH)S2s(Cs)", group = """ @@ -2482,7 +2483,7 @@ ) entry( - index = 165, + index = 166, label = "S-Cs(CsHH)S2s(Cs)", group = """ @@ -2498,7 +2499,7 @@ ) entry( - index = 166, + index = 167, label = "S-Cs(CsCsH)S2s(Cs)", group = """ @@ -2514,7 +2515,7 @@ ) entry( - index = 167, + index = 168, label = "S-Cs(CsCsCs)S2s(Cs)", group = """ @@ -2530,7 +2531,7 @@ ) entry( - index = 168, + index = 169, label = "S-Cs(HHH)S2s(S2s)", group = """ @@ -2546,7 +2547,7 @@ ) entry( - index = 169, + index = 170, label = "S-Cs(CsHH)S2s(S2s)", group = """ @@ -2562,7 +2563,7 @@ ) entry( - index = 170, + index = 171, label = "S-Cs(CsCsH)S2s(S2s)", group = """ @@ -2578,7 +2579,7 @@ ) entry( - index = 171, + index = 172, label = "S-Cs(CsCsCs)S2s(S2s)", group = """ @@ -2594,7 +2595,7 @@ ) entry( - index = 175, + index = 173, label = "S-CdSs", group = """ @@ -2607,7 +2608,7 @@ ) entry( - index = 176, + index = 174, label = "S-Cds(H)S2s(H)", group = """ @@ -2622,7 +2623,7 @@ ) entry( - index = 177, + index = 175, label = "S-Cds(H)S2s(Cs)", group = """ @@ -2637,7 +2638,7 @@ ) entry( - index = 178, + index = 176, label = "S-Cds(H)S2s(S2s)", group = """ @@ -2652,7 +2653,7 @@ ) entry( - index = 179, + index = 177, label = "S-Cds(Cs)S2s(H)", group = """ @@ -2667,7 +2668,7 @@ ) entry( - index = 180, + index = 178, label = "S-Cds(Cs)S2s(Cs)", group = """ @@ -2682,7 +2683,7 @@ ) entry( - index = 181, + index = 179, label = "S-Cds(Cs)S2s(S2s)", group = """ @@ -2697,7 +2698,7 @@ ) entry( - index = 172, + index = 180, label = "S-CtSs", group = """ @@ -2709,7 +2710,7 @@ ) entry( - index = 173, + index = 181, label = "S-CbSs", group = """ @@ -2721,7 +2722,7 @@ ) entry( - index = 174, + index = 182, label = "S-COSs", group = """ @@ -2733,7 +2734,7 @@ ) entry( - index = 182, + index = 183, label = "S-C=SSs", group = """ @@ -2745,7 +2746,7 @@ ) entry( - index = 183, + index = 184, label = "S-SC", group = """ @@ -2757,7 +2758,7 @@ ) entry( - index = 184, + index = 185, label = "S-SsCs", group = """ @@ -2769,7 +2770,7 @@ ) entry( - index = 185, + index = 186, label = "S-S2s(H)Cs(HHH)", group = """ @@ -2785,7 +2786,7 @@ ) entry( - index = 186, + index = 187, label = "S-S2s(H)Cs(CsHH)", group = """ @@ -2801,7 +2802,7 @@ ) entry( - index = 187, + index = 188, label = "S-S2s(H)Cs(CsCsH)", group = """ @@ -2817,7 +2818,7 @@ ) entry( - index = 188, + index = 189, label = "S-S2s(H)Cs(CsCsCs)", group = """ @@ -2833,7 +2834,7 @@ ) entry( - index = 189, + index = 190, label = "S-S2s(Cs)Cs(HHH)", group = """ @@ -2849,7 +2850,7 @@ ) entry( - index = 190, + index = 191, label = "S-S2s(Cs)Cs(CsHH)", group = """ @@ -2865,7 +2866,7 @@ ) entry( - index = 191, + index = 192, label = "S-S2s(Cs)Cs(CsCsH)", group = """ @@ -2881,7 +2882,7 @@ ) entry( - index = 192, + index = 193, label = "S-S2s(Cs)Cs(CsCsCs)", group = """ @@ -2897,7 +2898,7 @@ ) entry( - index = 193, + index = 194, label = "S-S2s(S2s)Cs(HHH)", group = """ @@ -2913,7 +2914,7 @@ ) entry( - index = 194, + index = 195, label = "S-S2s(S2s)Cs(CsHH)", group = """ @@ -2929,7 +2930,7 @@ ) entry( - index = 195, + index = 196, label = "S-S2s(S2s)Cs(CsCsH)", group = """ @@ -2945,7 +2946,7 @@ ) entry( - index = 196, + index = 197, label = "S-S2s(S2s)Cs(CsCsCs)", group = """ @@ -2961,7 +2962,7 @@ ) entry( - index = 200, + index = 198, label = "S-SsCd", group = """ @@ -2974,7 +2975,7 @@ ) entry( - index = 201, + index = 199, label = "S-S2s(H)Cds(H)", group = """ @@ -2989,7 +2990,7 @@ ) entry( - index = 202, + index = 200, label = "S-S2s(Cs)Cds(H)", group = """ @@ -3004,7 +3005,7 @@ ) entry( - index = 203, + index = 201, label = "S-S2s(S2s)Cds(H)", group = """ @@ -3019,7 +3020,7 @@ ) entry( - index = 204, + index = 202, label = "S-S2s(H)Cds(Cs)", group = """ @@ -3034,7 +3035,7 @@ ) entry( - index = 205, + index = 203, label = "S-S2s(Cs)Cds(Cs)", group = """ @@ -3049,7 +3050,7 @@ ) entry( - index = 206, + index = 204, label = "S-S2s(S2s)Cds(Cs)", group = """ @@ -3064,7 +3065,7 @@ ) entry( - index = 197, + index = 205, label = "S-SsCt", group = """ @@ -3076,7 +3077,7 @@ ) entry( - index = 198, + index = 206, label = "S-SsCb", group = """ @@ -3088,7 +3089,7 @@ ) entry( - index = 199, + index = 207, label = "S-SsCO", group = """ @@ -3100,7 +3101,7 @@ ) entry( - index = 207, + index = 208, label = "S-SsC=S", group = """ @@ -3112,7 +3113,7 @@ ) entry( - index = 208, + index = 209, label = "S-SsH", group = """ @@ -3124,7 +3125,7 @@ ) entry( - index = 209, + index = 210, label = "S-S2s(H)H", group = """ @@ -3137,7 +3138,7 @@ ) entry( - index = 210, + index = 211, label = "S-S2s(Cs)H", group = """ @@ -3150,7 +3151,7 @@ ) entry( - index = 211, + index = 212, label = "S-S2s(S2s)H", group = """ @@ -3163,7 +3164,7 @@ ) entry( - index = 212, + index = 213, label = "S-HSs", group = """ @@ -3175,7 +3176,7 @@ ) entry( - index = 213, + index = 214, label = "S-HSs(H)", group = """ @@ -3188,7 +3189,7 @@ ) entry( - index = 214, + index = 215, label = "S-HSs(Cs)", group = """ @@ -3201,7 +3202,7 @@ ) entry( - index = 215, + index = 216, label = "S-HSs(S2s)", group = """ @@ -3214,7 +3215,7 @@ ) entry( - index = 216, + index = 217, label = "S-SsSs", group = """ @@ -3226,7 +3227,7 @@ ) entry( - index = 217, + index = 218, label = "S-S2s(H)S2s(H)", group = """ @@ -3240,7 +3241,7 @@ ) entry( - index = 218, + index = 219, label = "S-S2s(Cs)S2s(H)", group = """ @@ -3254,7 +3255,7 @@ ) entry( - index = 219, + index = 220, label = "S-S2s(H)S2s(Cs)", group = """ @@ -3268,7 +3269,7 @@ ) entry( - index = 220, + index = 221, label = "S-S2s(S2s)S2s(H)", group = """ @@ -3282,7 +3283,7 @@ ) entry( - index = 221, + index = 222, label = "S-S2s(H)S2s(S2s)", group = """ @@ -3296,7 +3297,7 @@ ) entry( - index = 222, + index = 223, label = "S-S2s(Cs)S2s(Cs)", group = """ @@ -3310,7 +3311,7 @@ ) entry( - index = 223, + index = 224, label = "S-S2s(Cs)S2s(S2s)", group = """ @@ -3324,7 +3325,7 @@ ) entry( - index = 224, + index = 225, label = "S-S2s(S2s)S2s(Cs)", group = """ @@ -3338,7 +3339,7 @@ ) entry( - index = 225, + index = 226, label = "S-S2s(S2s)S2s(S2s)", group = """ @@ -3364,7 +3365,7 @@ ) entry( - index = 337, + index = 228, label = "Y_2centeradjbirad", group = """ @@ -3386,7 +3387,7 @@ ) entry( - index = 338, + index = 230, label = "O2b", group = """ @@ -3397,7 +3398,7 @@ ) entry( - index = 339, + index = 231, label = "C2b", group = """ @@ -3408,7 +3409,7 @@ ) entry( - index = 334, + index = 232, label = "Y_1centerbirad", group = """ @@ -3418,7 +3419,7 @@ ) entry( - index = 335, + index = 233, label = "O_atom_triplet", group = """ @@ -3428,7 +3429,7 @@ ) entry( - index = 336, + index = 234, label = "CH2_triplet", group = """ @@ -3440,7 +3441,7 @@ ) entry( - index = 226, + index = 235, label = "HJ", group = """ @@ -3450,7 +3451,7 @@ ) entry( - index = 227, + index = 236, label = "CJ", group = """ @@ -3460,7 +3461,7 @@ ) entry( - index = 255, + index = 237, label = "CsJ", group = """ @@ -3473,7 +3474,7 @@ ) entry( - index = 256, + index = 238, label = "CsJ-HHH", group = """ @@ -3486,7 +3487,7 @@ ) entry( - index = 257, + index = 239, label = "CsJ-CsHH", group = """ @@ -3499,7 +3500,7 @@ ) entry( - index = 258, + index = 240, label = "CsJ-CsCsH", group = """ @@ -3512,7 +3513,7 @@ ) entry( - index = 259, + index = 241, label = "CsJ-CsCsCs", group = """ @@ -3525,76 +3526,76 @@ ) entry( - index = 260, + index = 242, label = "CsJ-OsHH", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} +1 *3 C u1 {2,S} {3,S} {4,S} 2 O2s u0 {1,S} -3 H u0 {1,S} -4 H u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 261, + index = 243, label = "CsJ-OsCsH", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} +1 *3 C u1 {2,S} {3,S} {4,S} 2 O2s u0 {1,S} -3 Cs u0 {1,S} -4 H u0 {1,S} +3 Cs u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 262, + index = 244, label = "CsJ-OsCsCs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} +1 *3 C u1 {2,S} {3,S} {4,S} 2 O2s u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 263, + index = 245, label = "CsJ-OsOsH", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} +1 *3 C u1 {2,S} {3,S} {4,S} 2 O2s u0 {1,S} 3 O2s u0 {1,S} -4 H u0 {1,S} +4 H u0 {1,S} """, kinetics = None, ) entry( - index = 264, + index = 246, label = "CsJ-OsOsCs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} +1 *3 C u1 {2,S} {3,S} {4,S} 2 O2s u0 {1,S} 3 O2s u0 {1,S} -4 Cs u0 {1,S} +4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 265, + index = 247, label = "CsJ-OsOsOs", group = """ -1 *3 C u1 {2,S} {3,S} {4,S} +1 *3 C u1 {2,S} {3,S} {4,S} 2 O2s u0 {1,S} 3 O2s u0 {1,S} 4 O2s u0 {1,S} @@ -3603,7 +3604,7 @@ ) entry( - index = 266, + index = 248, label = "CsJ-SsHH", group = """ @@ -3616,7 +3617,7 @@ ) entry( - index = 267, + index = 249, label = "CsJ-SsCsH", group = """ @@ -3629,7 +3630,7 @@ ) entry( - index = 268, + index = 250, label = "CsJ-SsCsCs", group = """ @@ -3642,7 +3643,7 @@ ) entry( - index = 269, + index = 251, label = "CsJ-SsSsH", group = """ @@ -3655,7 +3656,7 @@ ) entry( - index = 270, + index = 252, label = "CsJ-SsSsCs", group = """ @@ -3668,7 +3669,7 @@ ) entry( - index = 271, + index = 253, label = "CsJ-SsSsSs", group = """ @@ -3681,20 +3682,20 @@ ) entry( - index = 272, + index = 254, label = "CsJ-OneDe", group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 [H,Cs,O2s,S2s] u0 {1,S} -4 [H,Cs,O2s,S2s] u0 {1,S} +3 [H,Cs,O2s,S2s] u0 {1,S} +4 [H,Cs,O2s,S2s] u0 {1,S} """, kinetics = None, ) entry( - index = 273, + index = 255, label = "CsJ-OneDeHH", group = """ @@ -3707,7 +3708,7 @@ ) entry( - index = 277, + index = 256, label = "CsJ-CdHH", group = """ @@ -3721,7 +3722,7 @@ ) entry( - index = 274, + index = 257, label = "CsJ-CtHH", group = """ @@ -3734,7 +3735,7 @@ ) entry( - index = 275, + index = 258, label = "CsJ-CbHH", group = """ @@ -3747,7 +3748,7 @@ ) entry( - index = 276, + index = 259, label = "CsJ-COHH", group = """ @@ -3760,7 +3761,7 @@ ) entry( - index = 278, + index = 260, label = "CsJ-C=SHH", group = """ @@ -3773,7 +3774,7 @@ ) entry( - index = 279, + index = 261, label = "CsJ-OneDeCsH", group = """ @@ -3786,7 +3787,7 @@ ) entry( - index = 283, + index = 262, label = "CsJ-CdCsH", group = """ @@ -3800,7 +3801,7 @@ ) entry( - index = 280, + index = 263, label = "CsJ-CtCsH", group = """ @@ -3813,7 +3814,7 @@ ) entry( - index = 281, + index = 264, label = "CsJ-CbCsH", group = """ @@ -3826,7 +3827,7 @@ ) entry( - index = 282, + index = 265, label = "CsJ-COCsH", group = """ @@ -3839,7 +3840,7 @@ ) entry( - index = 284, + index = 266, label = "CsJ-C=SCsH", group = """ @@ -3852,20 +3853,20 @@ ) entry( - index = 285, + index = 267, label = "CsJ-OneDeOsH", group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 O2s u0 {1,S} +3 O2s u0 {1,S} 4 H u0 {1,S} """, kinetics = None, ) entry( - index = 286, + index = 268, label = "CsJ-OneDeSsH", group = """ @@ -3878,7 +3879,7 @@ ) entry( - index = 287, + index = 269, label = "CsJ-OneDeCsCs", group = """ @@ -3891,7 +3892,7 @@ ) entry( - index = 291, + index = 270, label = "CsJ-CdCsCs", group = """ @@ -3905,7 +3906,7 @@ ) entry( - index = 288, + index = 271, label = "CsJ-CtCsCs", group = """ @@ -3918,7 +3919,7 @@ ) entry( - index = 289, + index = 272, label = "CsJ-CbCsCs", group = """ @@ -3931,7 +3932,7 @@ ) entry( - index = 290, + index = 273, label = "CsJ-COCsCs", group = """ @@ -3944,7 +3945,7 @@ ) entry( - index = 292, + index = 274, label = "CsJ-C=SCsCs", group = """ @@ -3957,20 +3958,20 @@ ) entry( - index = 293, + index = 275, label = "CsJ-OneDeOsCs", group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 O2s u0 {1,S} +3 O2s u0 {1,S} 4 Cs u0 {1,S} """, kinetics = None, ) entry( - index = 294, + index = 276, label = "CsJ-OneDeSsCs", group = """ @@ -3983,33 +3984,33 @@ ) entry( - index = 295, + index = 277, label = "CsJ-OneDeOsOs", group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 O2s u0 {1,S} -4 O2s u0 {1,S} +3 O2s u0 {1,S} +4 O2s u0 {1,S} """, kinetics = None, ) entry( - index = 296, + index = 278, label = "CsJ-OneDeOsSs", group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 O2s u0 {1,S} +3 O2s u0 {1,S} 4 S2s u0 p2 c0 {1,S} """, kinetics = None, ) entry( - index = 297, + index = 279, label = "CsJ-OneDeSsSs", group = """ @@ -4022,20 +4023,20 @@ ) entry( - index = 298, + index = 280, label = "CsJ-TwoDe", group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [H,Cs,O2s,S2s] u0 {1,S} +4 [H,Cs,O2s,S2s] u0 {1,S} """, kinetics = None, ) entry( - index = 299, + index = 281, label = "CsJ-TwoDeH", group = """ @@ -4048,7 +4049,7 @@ ) entry( - index = 312, + index = 282, label = "CsJ-CdCdH", group = """ @@ -4063,7 +4064,7 @@ ) entry( - index = 306, + index = 283, label = "CsJ-CdCtH", group = """ @@ -4077,7 +4078,7 @@ ) entry( - index = 307, + index = 284, label = "CsJ-CdCbH", group = """ @@ -4091,7 +4092,7 @@ ) entry( - index = 308, + index = 285, label = "CsJ-CdCOH", group = """ @@ -4105,7 +4106,7 @@ ) entry( - index = 313, + index = 286, label = "CsJ-CdC=SH", group = """ @@ -4119,7 +4120,7 @@ ) entry( - index = 300, + index = 287, label = "CsJ-CtCtH", group = """ @@ -4132,7 +4133,7 @@ ) entry( - index = 301, + index = 288, label = "CsJ-CtCbH", group = """ @@ -4145,7 +4146,7 @@ ) entry( - index = 302, + index = 289, label = "CsJ-CtCOH", group = """ @@ -4158,7 +4159,7 @@ ) entry( - index = 309, + index = 290, label = "CsJ-CtC=SH", group = """ @@ -4171,7 +4172,7 @@ ) entry( - index = 303, + index = 291, label = "CsJ-CbCbH", group = """ @@ -4184,7 +4185,7 @@ ) entry( - index = 304, + index = 292, label = "CsJ-CbCOH", group = """ @@ -4197,7 +4198,7 @@ ) entry( - index = 310, + index = 293, label = "CsJ-CbC=SH", group = """ @@ -4210,7 +4211,7 @@ ) entry( - index = 305, + index = 294, label = "CsJ-COCOH", group = """ @@ -4223,7 +4224,7 @@ ) entry( - index = 311, + index = 295, label = "CsJ-COC=SH", group = """ @@ -4236,7 +4237,7 @@ ) entry( - index = 314, + index = 296, label = "CsJ-C=SC=SH", group = """ @@ -4249,7 +4250,7 @@ ) entry( - index = 315, + index = 297, label = "CsJ-TwoDeCs", group = """ @@ -4262,7 +4263,7 @@ ) entry( - index = 328, + index = 298, label = "CsJ-CdCdCs", group = """ @@ -4277,7 +4278,7 @@ ) entry( - index = 322, + index = 299, label = "CsJ-CdCtCs", group = """ @@ -4291,7 +4292,7 @@ ) entry( - index = 323, + index = 300, label = "CsJ-CdCbCs", group = """ @@ -4305,7 +4306,7 @@ ) entry( - index = 324, + index = 301, label = "CsJ-CdCOCs", group = """ @@ -4319,7 +4320,7 @@ ) entry( - index = 329, + index = 302, label = "CsJ-CdC=SCs", group = """ @@ -4333,7 +4334,7 @@ ) entry( - index = 316, + index = 303, label = "CsJ-CtCtCs", group = """ @@ -4346,7 +4347,7 @@ ) entry( - index = 317, + index = 304, label = "CsJ-CtCbCs", group = """ @@ -4359,7 +4360,7 @@ ) entry( - index = 318, + index = 305, label = "CsJ-CtCOCs", group = """ @@ -4372,7 +4373,7 @@ ) entry( - index = 325, + index = 306, label = "CsJ-CtC=SCs", group = """ @@ -4385,7 +4386,7 @@ ) entry( - index = 319, + index = 307, label = "CsJ-CbCbCs", group = """ @@ -4398,7 +4399,7 @@ ) entry( - index = 320, + index = 308, label = "CsJ-CbCOCs", group = """ @@ -4411,7 +4412,7 @@ ) entry( - index = 326, + index = 309, label = "CsJ-CbC=SCs", group = """ @@ -4424,7 +4425,7 @@ ) entry( - index = 321, + index = 310, label = "CsJ-COCOCs", group = """ @@ -4437,7 +4438,7 @@ ) entry( - index = 327, + index = 311, label = "CsJ-COC=SCs", group = """ @@ -4450,7 +4451,7 @@ ) entry( - index = 330, + index = 312, label = "CsJ-C=SC=SCs", group = """ @@ -4463,33 +4464,33 @@ ) entry( - index = 331, + index = 313, label = "CsJ-TwoDeOs", group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 O2s u0 {1,S} +4 O2s u0 {1,S} """, kinetics = None, ) entry( - index = 332, + index = 314, label = "CsJ-TwoDeSs", group = """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 [Cd,Ct,Cb,CO,CS] u0 {1,S} 3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 S2s u0 p2 c0 {1,S} +4 S2s u0 p2 c0 {1,S} """, kinetics = None, ) entry( - index = 333, + index = 315, label = "CsJ-ThreeDe", group = """ @@ -4502,7 +4503,7 @@ ) entry( - index = 230, + index = 316, label = "CdsJ", group = """ @@ -4514,7 +4515,7 @@ ) entry( - index = 231, + index = 317, label = "CdsJ-H", group = """ @@ -4526,7 +4527,7 @@ ) entry( - index = 232, + index = 318, label = "CdsJ-Cs", group = """ @@ -4538,7 +4539,7 @@ ) entry( - index = 238, + index = 319, label = "CdsJ-Cd", group = """ @@ -4551,7 +4552,7 @@ ) entry( - index = 233, + index = 320, label = "CdsJ-Ct", group = """ @@ -4563,7 +4564,7 @@ ) entry( - index = 234, + index = 321, label = "CdsJ-Cb", group = """ @@ -4575,7 +4576,7 @@ ) entry( - index = 235, + index = 322, label = "CdsJ-CO", group = """ @@ -4587,7 +4588,7 @@ ) entry( - index = 239, + index = 323, label = "CdsJ-C=S", group = """ @@ -4599,19 +4600,19 @@ ) entry( - index = 236, + index = 324, label = "CdsJ-O2s", group = """ -1 *3 C u1 {2,D} {3,S} -2 C u0 {1,D} +1 *3 C u1 {2,D} {3,S} +2 C u0 {1,D} 3 O2s u0 {1,S} """, kinetics = None, ) entry( - index = 237, + index = 325, label = "CdsJ-S2s", group = """ @@ -4623,7 +4624,7 @@ ) entry( - index = 229, + index = 326, label = "CtJ", group = """ @@ -4634,7 +4635,7 @@ ) entry( - index = 228, + index = 327, label = "CbJ", group = """ @@ -4644,7 +4645,7 @@ ) entry( - index = 240, + index = 328, label = "C=SJ", group = """ @@ -4655,7 +4656,7 @@ ) entry( - index = 241, + index = 329, label = "C=SJ-H", group = """ @@ -4666,7 +4667,7 @@ ) entry( - index = 242, + index = 330, label = "C=SJ-Cs", group = """ @@ -4677,7 +4678,7 @@ ) entry( - index = 248, + index = 331, label = "C=SJ-Cd", group = """ @@ -4689,7 +4690,7 @@ ) entry( - index = 243, + index = 332, label = "C=SJ-Ct", group = """ @@ -4700,7 +4701,7 @@ ) entry( - index = 244, + index = 333, label = "C=SJ-Cb", group = """ @@ -4711,7 +4712,7 @@ ) entry( - index = 245, + index = 334, label = "C=SJ-CO", group = """ @@ -4722,7 +4723,7 @@ ) entry( - index = 249, + index = 335, label = "C=SJ-C=S", group = """ @@ -4733,18 +4734,18 @@ ) entry( - index = 246, + index = 336, label = "C=SJ-O2s", group = """ -1 *3 CS u1 {2,S} +1 *3 CS u1 {2,S} 2 O2s u0 {1,S} """, kinetics = None, ) entry( - index = 247, + index = 337, label = "C=SJ-S2s", group = """ @@ -4755,7 +4756,7 @@ ) entry( - index = 250, + index = 338, label = "CO_rad", group = """ @@ -4767,7 +4768,7 @@ ) entry( - index = 251, + index = 339, label = "CO_pri_rad", group = """ @@ -4779,7 +4780,7 @@ ) entry( - index = 252, + index = 340, label = "CO_sec_rad", group = """ @@ -4791,7 +4792,7 @@ ) entry( - index = 253, + index = 341, label = "CO_rad/NonDe", group = """ @@ -4803,7 +4804,7 @@ ) entry( - index = 254, + index = 342, label = "CO_rad/OneDe", group = """ @@ -4815,7 +4816,7 @@ ) entry( - index = 340, + index = 343, label = "O_rad", group = """ @@ -4826,7 +4827,7 @@ ) entry( - index = 341, + index = 344, label = "O_pri_rad", group = """ @@ -4837,7 +4838,7 @@ ) entry( - index = 342, + index = 345, label = "O_sec_rad", group = """ @@ -4848,7 +4849,7 @@ ) entry( - index = 343, + index = 346, label = "O_rad/NonDeC", group = """ @@ -4859,7 +4860,7 @@ ) entry( - index = 344, + index = 347, label = "O_rad/NonDeO", group = """ @@ -4870,7 +4871,7 @@ ) entry( - index = 345, + index = 348, label = "O_rad/OneDe", group = """ @@ -4881,7 +4882,7 @@ ) entry( - index = 346, + index = 349, label = "SJ", group = """ @@ -4891,7 +4892,7 @@ ) entry( - index = 347, + index = 350, label = "SsJ", group = """ @@ -4902,7 +4903,7 @@ ) entry( - index = 348, + index = 351, label = "SsJ-H", group = """ @@ -4913,7 +4914,7 @@ ) entry( - index = 349, + index = 352, label = "SsJ-Cs", group = """ @@ -4924,7 +4925,7 @@ ) entry( - index = 350, + index = 353, label = "SsJ-S2s", group = """ @@ -4935,7 +4936,7 @@ ) entry( - index = 351, + index = 354, label = "SsJ-OneDe", group = """ @@ -4958,7 +4959,7 @@ ) entry( - index = 352, + index = 356, label = "SsJ-Ct", group = """ @@ -4969,7 +4970,7 @@ ) entry( - index = 353, + index = 357, label = "SsJ-Cb", group = """ @@ -4980,7 +4981,7 @@ ) entry( - index = 354, + index = 358, label = "SsJ-CO", group = """ @@ -4991,7 +4992,7 @@ ) entry( - index = 356, + index = 359, label = "SsJ-C=S", group = """ diff --git a/input/kinetics/families/SubstitutionS/rules.py b/input/kinetics/families/SubstitutionS/rules.py index 7d18896b1e..0678dfd72a 100644 --- a/input/kinetics/families/SubstitutionS/rules.py +++ b/input/kinetics/families/SubstitutionS/rules.py @@ -32,7 +32,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -47,7 +47,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CAC CBS-QB3 1dhr""", ) @@ -62,7 +62,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -77,7 +77,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -92,7 +92,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -107,7 +107,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -122,7 +122,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -137,7 +137,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -152,7 +152,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -167,7 +167,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -182,7 +182,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -197,7 +197,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -212,7 +212,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -227,7 +227,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -242,7 +242,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -257,7 +257,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -272,7 +272,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -287,7 +287,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -302,7 +302,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -317,7 +317,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -332,7 +332,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -347,7 +347,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -362,7 +362,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -377,7 +377,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -392,7 +392,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -407,7 +407,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -422,7 +422,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -437,7 +437,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -452,7 +452,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -467,7 +467,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -482,7 +482,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -497,7 +497,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -512,7 +512,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -527,7 +527,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -542,7 +542,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -557,7 +557,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -572,7 +572,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -587,7 +587,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -602,7 +602,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -617,7 +617,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -632,7 +632,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -647,7 +647,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -662,7 +662,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -677,7 +677,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -692,7 +692,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -707,7 +707,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -722,7 +722,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -737,7 +737,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -752,7 +752,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -767,7 +767,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -782,7 +782,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -797,7 +797,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -812,7 +812,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -827,7 +827,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -842,7 +842,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -857,7 +857,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -872,7 +872,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -887,7 +887,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -902,7 +902,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -917,7 +917,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -932,7 +932,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -947,7 +947,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -962,7 +962,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -977,7 +977,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -992,7 +992,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1007,7 +1007,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1022,7 +1022,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1037,7 +1037,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1052,7 +1052,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1067,7 +1067,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1082,7 +1082,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1097,7 +1097,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1112,7 +1112,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1127,7 +1127,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1142,7 +1142,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1157,7 +1157,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1172,7 +1172,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1187,7 +1187,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1202,7 +1202,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1217,7 +1217,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1232,7 +1232,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1247,7 +1247,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1262,7 +1262,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1277,7 +1277,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1292,7 +1292,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1307,7 +1307,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1322,7 +1322,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1337,7 +1337,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1352,7 +1352,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1367,7 +1367,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1382,7 +1382,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1397,7 +1397,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1412,7 +1412,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1427,7 +1427,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1442,7 +1442,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1457,7 +1457,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1472,7 +1472,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1487,7 +1487,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1502,7 +1502,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1517,7 +1517,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1532,7 +1532,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1547,7 +1547,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1562,7 +1562,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1577,7 +1577,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1592,7 +1592,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1607,7 +1607,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1622,7 +1622,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1637,7 +1637,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1652,7 +1652,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1667,7 +1667,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1682,7 +1682,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1697,7 +1697,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1712,7 +1712,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1727,7 +1727,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1742,7 +1742,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1757,7 +1757,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1772,7 +1772,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1787,7 +1787,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1802,7 +1802,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1817,7 +1817,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1832,7 +1832,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1847,7 +1847,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1862,7 +1862,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1877,7 +1877,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1892,7 +1892,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1907,7 +1907,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1922,7 +1922,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1937,7 +1937,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1952,7 +1952,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1967,7 +1967,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -1982,7 +1982,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CAC calc CBS-QB3 1dhr""", ) @@ -1997,7 +1997,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -2012,7 +2012,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -2027,7 +2027,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -2042,7 +2042,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -2057,7 +2057,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -2072,7 +2072,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -2087,7 +2087,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -2102,7 +2102,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -2117,7 +2117,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -2132,7 +2132,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -2147,7 +2147,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -2162,7 +2162,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -2177,7 +2177,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -2192,7 +2192,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -2207,7 +2207,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -2222,7 +2222,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -2237,7 +2237,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -2252,7 +2252,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -2267,7 +2267,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -2282,7 +2282,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -2297,7 +2297,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -2312,7 +2312,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""Aaron Vandeputte CBS-QB3 HO""", ) @@ -2327,7 +2327,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 2, + rank = 4, shortDesc = u"""CAC CBS-QB3 1dhr""", ) @@ -2342,7 +2342,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CAC CBS-QB3 1dhr""", ) @@ -2357,7 +2357,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CAC CBS-QB3 1dhr""", ) @@ -2372,7 +2372,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CAC CBS-QB3 1dhr""", ) @@ -2387,7 +2387,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CAC CBS-QB3 1dhr""", ) @@ -2402,7 +2402,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""based on 157""", ) @@ -2417,7 +2417,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""based on CAC's 131 calc""", ) @@ -2432,7 +2432,7 @@ Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 4, + rank = 9, shortDesc = u"""CAC CBS-QB3, HO approx""", ) @@ -2447,7 +2447,7 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 3, + rank = 5, shortDesc = u"""CAC CBS-QB3 1dhr""", ) From 0675449be1e934236ca8a771d13c501327e4c4c7 Mon Sep 17 00:00:00 2001 From: Max Liu Date: Tue, 19 Jun 2018 15:42:50 -0400 Subject: [PATCH 174/203] Clean up global forbidden structures Remove many structures which don't need to be forbidden any more. Also combine some of the O3/4 groups. --- input/forbiddenStructures.py | 341 +---------------------------------- 1 file changed, 7 insertions(+), 334 deletions(-) diff --git a/input/forbiddenStructures.py b/input/forbiddenStructures.py index 8a52797598..ee4724098d 100644 --- a/input/forbiddenStructures.py +++ b/input/forbiddenStructures.py @@ -64,66 +64,6 @@ """, ) -entry( - label = "C8H7S2J", - group = -""" -1 S u0 {5,S} {11,S} -2 C u0 {3,D} {6,S} {18,S} -3 C u0 {2,D} {4,S} {13,S} -4 C u0 {3,S} {5,D} {7,S} -5 C u0 {1,S} {4,D} {8,S} -6 H u0 {2,S} -7 H u0 {4,S} -8 H u0 {5,S} -9 S u0 {10,S} {13,S} -10 C u0 {9,S} {11,S} {14,S} {15,S} -11 C u0 {1,S} {10,S} {12,S} {16,S} -12 C u0 {11,S} {13,D} {17,S} -13 C u0 {3,S} {9,S} {12,D} -14 H u0 {10,S} -15 H u0 {10,S} -16 H u0 {11,S} -17 H u0 {12,S} -18 H u0 {2,S} -""", - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - label = "C8H7S2J(2)", - group = -""" -1 S u0 {5,S} {11,S} -2 C u0 {3,D} {6,S} {18,S} -3 C u0 {2,D} {4,S} {13,S} -4 C u0 {3,S} {5,D} {7,S} -5 C u0 {1,S} {4,D} {8,S} -6 H u0 {2,S} -7 H u0 {4,S} -8 H u0 {5,S} -9 S u0 {10,S} {13,S} -10 C u0 {9,S} {11,S} {14,S} {15,S} -11 C u0 {1,S} {10,S} {12,S} {16,S} -12 C u0 {11,S} {13,D} {17,S} -13 C u0 {3,S} {9,S} {12,D} -14 H u0 {10,S} -15 H u0 {10,S} -16 H u0 {11,S} -17 H u0 {12,S} -18 H u0 {2,S} -""", - shortDesc = u"""""", - longDesc = -u""" - -""", -) - entry( label = "Carbene_D_triplet", group = @@ -138,20 +78,6 @@ """, ) -# entry( -# label = "Carbene_D_singlet", -# group = -# """ -# 1 C u0 p1 {2,D} -# 2 C u0 {1,D} -# """, -# shortDesc = u"""""", -# longDesc = -# u""" -# -# """, -# ) - entry( label = "Carbene_S_triplet", group = @@ -166,89 +92,13 @@ """, ) -# entry( -# label = "Carbene_S_singlet", -# group = -# """ -# 1 C u0 p1 {2,S} -# 2 R!H u0 {1,S} -# """, -# shortDesc = u"""""", -# longDesc = -# u""" -# -# """, -# ) - entry( label = "O3", group = """ -1 O u0 {2,S} -2 O u0 {1,S} {3,S} -3 O u0 {2,S} -""", - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - label = "O3.", - group = -""" -1 O u0 {2,S} -2 O u0 {1,S} {3,S} -3 O u1 {2,S} -""", - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - label = "O3..", - group = -""" -1 O u1 {2,S} -2 O u0 {1,S} {3,S} -3 O u1 {2,S} -""", - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - label = "O4", - group = -""" -1 O u0 {2,S} -2 O u0 {1,S} {3,S} -3 O u0 {2,S} {4,S} -4 O u0 {3,S} -""", - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - label = "O4.", - group = -""" -1 O u0 {2,S} -2 O u0 {1,S} {3,S} -3 O u0 {2,S} {4,S} -4 O u1 {3,S} +1 O u[0,1] {2,S} +2 O u0 {1,S} {3,S} +3 O u[0,1] {2,S} """, shortDesc = u"""""", longDesc = @@ -289,195 +139,18 @@ """, ) -# entry( -# label = "cyclopropyne", -# group = -# """ -# 1 C u0 {2,T} {3,S} -# 2 C u0 {1,T} {3,S} -# 3 C u0 {1,S} {2,S} {4,S} {5,S} -# 4 H u0 {3,S} -# 5 H u0 {3,S} -# """, -# shortDesc = u"""""", -# longDesc = -# u""" -# -# """, -# ) - entry( label = "cyclobutyne", group = """ -1 R!H ux {2,T} {4,[S,D,T]} -2 R!H ux {1,T} {3,[S,D,T]} -3 R!H ux {2,[S,D,T]} {4,[S,D,T]} -4 R!H ux {1,[S,D,T]} {3,[S,D,T]} -""", - shortDesc = u"""""", - longDesc = -u""" -""", -) - -entry( - label = "s2_3_4_yne_1", - group = -""" -1 R!H ux {2,[S,D,T,B]} {3,[S,D,T,B]} {4,[S,D,T,B]} -2 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} {5,[S,D,T,B]} -3 R!H ux {1,[S,D,T,B]} {2,[S,D,T,B]} -4 R!H ux {1,[S,D,T,B]} {5,T} -5 R!H ux {2,[S,D,T,B]} {4,T} -""", - shortDesc = u"""""", - longDesc = -u""" -""", -) - -entry( - label = "s2_4_4_yne_1", - group = -""" -1 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} {5,[S,D,T,B]} -2 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} {6,[S,D,T,B]} -3 R!H ux {2,[S,D,T,B]} {4,T} -4 R!H ux {1,[S,D,T,B]} {3,T} -5 R!H ux {1,[S,D,T,B]} {6,[S,D,T,B]} -6 R!H ux {2,[S,D,T,B]} {5,[S,D,T,B]} -""", - shortDesc = u"""""", - longDesc = -u""" -""", -) - -entry( - label = "s2_4_5_yne_5", - group = -""" -1 R!H ux {2,[S,D,T,B]} {3,[S,D,T,B]} {5,[S,D,T,B]} -2 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} {6,[S,D,T,B]} -3 R!H ux {1,[S,D,T,B]} {4,T} -4 R!H ux {2,[S,D,T,B]} {3,T} -5 R!H ux {1,[S,D,T,B]} {7,[S,D,T,B]} -6 R!H ux {2,[S,D,T,B]} {7,[S,D,T,B]} -7 R!H ux {5,[S,D,T,B]} {6,[S,D,T,B]} -""", - shortDesc = u"""""", - longDesc = -u""" -""", -) - -entry( - label = "s2_4_6_yne_6", - group = -""" -1 R!H ux {2,[S,D,T,B]} {3,[S,D,T,B]} {6,[S,D,T,B]} -2 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} {5,[S,D,T,B]} -3 R!H ux {1,[S,D,T,B]} {4,T} -4 R!H ux {2,[S,D,T,B]} {3,T} -5 R!H ux {2,[S,D,T,B]} {8,[S,D,T,B]} -6 R!H ux {1,[S,D,T,B]} {7,[S,D,T,B]} -7 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]} -8 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} -""", - shortDesc = u"""""", - longDesc = -u""" -""", -) - -entry( - label = "strained_tetracyclic_1", - group = -""" -1 R!H ux {2,[S,D,T,B]} {9,[S,D,T,B]} -2 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} -3 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} {10,[S,D,T,B]} -4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} {9,[S,D,T,B]} -5 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} -6 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} -7 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]} {10,[S,D,T,B]} -8 R!H ux {7,[S,D,T,B]} {9,[S,D,T,B]} {10,[S,D,T,B]} -9 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} {8,[S,D,T,B]} -10 R!H ux {3,[S,D,T,B]} {7,[S,D,T,B]} {8,[S,D,T,B]} -""", - shortDesc = u"""""", - longDesc = -u""" -For certain unsaturated versions of this strained tetracyclic, RMG finds multiple reverse H-abstraction reactions, causing RMG -to crash. -""", -) - -entry( - label = "strained_tricyclic_1", - group = -""" -2 R!H ux {3,[S,D,T,B]} {10,[S,D,T,B]} -3 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} -4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} -5 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} {9,[S,D,T,B]} -6 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} {10,[S,D,T,B]} -7 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]} -8 R!H ux {7,[S,D,T,B]} {9,[S,D,T,B]} -9 R!H ux {5,[S,D,T,B]} {8,[S,D,T,B]} {10,[S,D,T,B]} -10 R!H ux {2,[S,D,T,B]} {6,[S,D,T,B]} {9,[S,D,T,B]} -""", - shortDesc = u"""""", - longDesc = -u""" -For certain unsaturated versions of this strained tricyclic, RMG's Clar optimization fails, causing RMG -to crash. -""", -) - -entry( - label = "strained_tricyclic_2", - group = -""" -1 R!H ux {2,[S,D,T,B]} {10,[S,D,T,B]} -2 R!H ux {1,[S,D,T,B]} {3,[S,D,T,B]} -3 R!H ux {2,[S,D,T,B]} {4,[S,D,T,B]} {8,[S,D,T,B]} -4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} -5 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} {10,[S,D,T,B]} -6 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} -7 R!H ux {6,[S,D,T,B]} {8,[S,D,T,B]} -8 R!H ux {3,[S,D,T,B]} {7,[S,D,T,B]} {9,[S,D,T,B]} -9 R!H ux {8,[S,D,T,B]} {10,[S,D,T,B]} -10 R!H ux {1,[S,D,T,B]} {5,[S,D,T,B]} {9,[S,D,T,B]} -""", - shortDesc = u"""""", - longDesc = -u""" -Certain unsaturated versions of this strained tricyclic cause RMG -to crash. -""", -) - -entry( - label = "strained_tricyclic_3", - group = -""" -1 R!H ux {3,[S,D,T,B]} {7,[S,D,T,B]} -3 R!H ux {1,[S,D,T,B]} {4,[S,D,T,B]} {10,[S,D,T,B]} -4 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} -5 R!H ux {4,[S,D,T,B]} {6,[S,D,T,B]} {10,[S,D,T,B]} -6 R!H ux {5,[S,D,T,B]} {7,[S,D,T,B]} -7 R!H ux {1,[S,D,T,B]} {6,[S,D,T,B]} {8,[S,D,T,B]} -8 R!H ux {7,[S,D,T,B]} {9,[S,D,T,B]} -9 R!H ux {8,[S,D,T,B]} {10,[S,D,T,B]} -10 R!H ux {3,[S,D,T,B]} {5,[S,D,T,B]} {9,[S,D,T,B]} +1 R!H ux {2,T} {4,S} +2 R!H ux {1,T} {3,S} +3 R!H ux {2,S} {4,[S,D,T,B]} +4 R!H ux {1,S} {3,[S,D,T,B]} """, shortDesc = u"""""", longDesc = u""" -Certain unsaturated versions of this strained tricyclic cause RMG -to crash. """, ) From 918ef69c12f9caa66a268e0f99fde71c2c459f6e Mon Sep 17 00:00:00 2001 From: Max Liu Date: Wed, 27 Jun 2018 15:24:18 -0400 Subject: [PATCH 175/203] Remove old convertKineticsLibraryToTrainingReactions script Has been updated and moved to RMG-Py/ipython --- ...rtKineticsLibraryToTrainingReactions.ipynb | 553 ------------------ 1 file changed, 553 deletions(-) delete mode 100644 scripts/convertKineticsLibraryToTrainingReactions.ipynb diff --git a/scripts/convertKineticsLibraryToTrainingReactions.ipynb b/scripts/convertKineticsLibraryToTrainingReactions.ipynb deleted file mode 100644 index da89c87280..0000000000 --- a/scripts/convertKineticsLibraryToTrainingReactions.ipynb +++ /dev/null @@ -1,553 +0,0 @@ -{ - "cells": [ - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "# Convert Kinetics Library to Training Reactions Script\n", - "\n", - "Specify the kinetics library name below and run the script. It automatically overwrites the training reactions files it needs to. Then you should commit those files.\n", - "\n", - "This script only trains safely. In other words, if a single match from an RMG family is found, a training reaction is created. Sometimes, there are no matches from RMG reaction families, or multiple matches. This indicates an error that requires manual fixing, and a printout is given in the script." - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "collapsed": true - }, - "outputs": [], - "source": [ - "libraryName = 'vinylCPD_H'\n", - "compareKinetics = True" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "collapsed": false - }, - "outputs": [], - "source": [ - "from rmgpy.data.rmg import RMGDatabase\n", - "from rmgpy.chemkin import saveChemkinFile, saveSpeciesDictionary\n", - "from rmgpy.rmg.model import Species\n", - "from rmgpy import settings\n", - "from IPython.display import display, HTML, Image\n", - "import itertools\n", - "from base64 import b64encode\n", - "if compareKinetics:\n", - " import numpy as np\n", - " import matplotlib.pyplot as plt\n", - " from io import BytesIO" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "\n", - "## load lib_rxn" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "collapsed": false - }, - "outputs": [], - "source": [ - "database = RMGDatabase()\n", - "database.load(\n", - " path = settings['database.directory'], \n", - " thermoLibraries = ['primaryThermoLibrary'], # can add others if necessary\n", - " kineticsFamilies = 'all', \n", - " reactionLibraries = [libraryName], \n", - " kineticsDepositories = 'all'\n", - ")\n", - "# if we want accurate kinetics comparison, add existing training reactions and fill tree by averaging\n", - "if compareKinetics:\n", - " for family in database.kinetics.families.values():\n", - " family.addKineticsRulesFromTrainingSet(thermoDatabase=database.thermo)\n", - " family.fillKineticsRulesByAveragingUp(verbose=True)" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "## generate fam_rxn, spec replacement and get reactionDict" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "collapsed": false, - "scrolled": true - }, - "outputs": [], - "source": [ - "reactionDict = {}\n", - "kineticLibrary = database.kinetics.libraries[libraryName]\n", - "\n", - "# html table settings\n", - "full = 12\n", - "half = full / 2\n", - "\n", - "for index, entry in kineticLibrary.entries.iteritems():\n", - " lib_rxn = entry.item\n", - " lib_rxn.kinetics = entry.data \n", - " lib_rxn.index = entry.index\n", - " lib_rxn.kinetics.comment = entry.label # Assign the entry's label to the comment\n", - " # Let's make RMG try to generate this reaction from the families!\n", - " fam_rxn_list = []\n", - " \n", - " #get list of all possible resonance structures of reactant molecules\n", - " if len(lib_rxn.reactants) > 1:\n", - " rxt_resonances = [rxt.molecule for rxt in lib_rxn.reactants]\n", - " rxts_cross = list(itertools.product(*rxt_resonances))\n", - " rxts_cross = [list(cross) for cross in rxts_cross]\n", - " else:\n", - " rxts_cross = [[mol] for mol in lib_rxn.reactants[0].molecule] #should have only one reactant\n", - " \n", - " #use families to try find reactions\n", - " for rxts_mol in rxts_cross:\n", - " pdts_mol = [spc.molecule[0] for spc in lib_rxn.products] #do we also need to cross through products.mol\n", - " fam_rxn_list.extend(database.kinetics.generateReactionsFromFamilies(\n", - " reactants=rxts_mol, products=pdts_mol))\n", - "\n", - " if len(fam_rxn_list) == 1:\n", - " fam_rxn = fam_rxn_list[0]\n", - "\n", - " # danger: the fam_rxn may have switched the reactants with products\n", - " # fam_rxn is survived from def filterReactions\n", - " # so it's matched with lib_rxn only we have to \n", - " # determine the direction\n", - " lib_reactants = [r for r in lib_rxn.reactants] \n", - " fam_reactants = [r for r in fam_rxn.reactants]\n", - " for lib_reactant in lib_reactants:\n", - " for fam_reactant in fam_reactants:\n", - " if lib_reactant.isIsomorphic(fam_reactant):\n", - " fam_reactants.remove(fam_reactant)\n", - " break\n", - "\n", - " lib_products = [r for r in lib_rxn.products] \n", - " fam_products = [r for r in fam_rxn.products]\n", - " for lib_product in lib_products:\n", - " for fam_product in fam_products:\n", - " if lib_product.isIsomorphic(fam_product):\n", - " fam_products.remove(fam_product)\n", - " break\n", - "\n", - " forward = not (len(fam_reactants) != 0 or len(fam_products) != 0)\n", - " # find the labeled atoms using family and reactants & products from fam_rxn\n", - " family_database = database.kinetics.families[fam_rxn.family]\n", - " family_database.addAtomLabelsForReaction(fam_rxn)\n", - " # species replacement so that labeledAtoms is retored\n", - " if forward:\n", - " lib_rxn.reactants = fam_rxn.reactants\n", - " lib_rxn.products = fam_rxn.products\n", - " else:\n", - " lib_rxn.reactants = fam_rxn.products\n", - " lib_rxn.products = fam_rxn.reactants\n", - " if fam_rxn.family in reactionDict:\n", - " reactionDict[fam_rxn.family].append(lib_rxn)\n", - " else:\n", - " reactionDict[fam_rxn.family] = [lib_rxn]\n", - " \n", - " template = database.kinetics.families[fam_rxn.family].getReactionTemplate(fam_rxn)\n", - " \n", - " templateSize = len(template)\n", - " # html table currently uses a 12 column setup, so templates with 5 groups will break the table\n", - " assert templateSize < 5\n", - " \n", - " if compareKinetics:\n", - " # check what the current kinetics for this template are\n", - " newKinetics = lib_rxn.kinetics\n", - " oldKinetics = database.kinetics.families[fam_rxn.family].getKineticsForTemplate(template, degeneracy=fam_rxn.degeneracy)[0]\n", - " # evaluate kinetics\n", - " tlistinv = np.linspace(1000/1500, 1000/300, num=10)\n", - " tlist = 1000 * np.reciprocal(tlistinv)\n", - " newklist = np.log10(np.array([newKinetics.getRateCoefficient(t) for t in tlist]))\n", - " oldklist = np.log10(np.array([oldKinetics.getRateCoefficient(t) for t in tlist]))\n", - " # create plot\n", - " plt.cla()\n", - " plt.plot(tlistinv, newklist, label='New')\n", - " plt.plot(tlistinv, oldklist, label='Current')\n", - " plt.legend()\n", - " plt.xlabel('1000/T')\n", - " plt.ylabel('log(k)')\n", - " fig = BytesIO()\n", - " plt.savefig(fig, format='png')\n", - " fig.seek(0)\n", - " figdata = b64encode(fig.getvalue())\n", - " fig.close()\n", - " \n", - " # format output using html\n", - " html = ['']\n", - " html += [''.format(full)]\n", - " html += ['']\n", - " html += [''.format(full, b64encode(fam_rxn._repr_png_()))]\n", - " html += ['']\n", - " html += [''.format(half)]\n", - " html += [''.format(half, ' + '.join([reactant.molecule[0].toSMILES() for reactant in lib_rxn.reactants]))]\n", - " html += ['']\n", - " html += [''.format(half)]\n", - " html += [''.format(half, ' + '.join([product.molecule[0].toSMILES() for product in lib_rxn.products]))]\n", - " html += ['']\n", - " html += [''.format(half)]\n", - " html += [''.format(half, fam_rxn.family)]\n", - " html += ['']\n", - " html += [''.format(half)]\n", - " html += [''.format(half, [entry.label for entry in template])]\n", - " html += ['']\n", - " for entry in template:\n", - " html += [''.format(full/templateSize, entry.label)]\n", - " html += ['']\n", - " for entry in template:\n", - " html += [''.format(full/templateSize, b64encode(entry.item._repr_png_()))]\n", - " if compareKinetics:\n", - " if not forward:\n", - " html += ['']\n", - " html += ['']\n", - " html += [''.format(half, newKinetics, oldKinetics)]\n", - " html += [''.format(half, figdata)]\n", - " html += ['
One RMG match for this reaction
Reactant SMILES{1}
Product SMILES{1}
Matched Family{1}
Matched Template{1}
{1}
Note: Training reaction written in opposite direction from reaction family.'.format(full)]\n", - " html += ['
New Kinetics:
{1}

Current Kinetics
{2}
']\n", - " \n", - " display(HTML(''.join(html)))\n", - " elif len(fam_rxn_list) == 0:\n", - " html = ['']\n", - " html += ['']\n", - " html += ['']\n", - " html += [''.format(str(lib_rxn))]\n", - " html += ['']\n", - " html += [''.format(b64encode(lib_rxn._repr_png_()))]\n", - " html += ['']\n", - " html += ['']\n", - " html += [''.format(' + '.join([reactant.molecule[0].toSMILES() for reactant in lib_rxn.reactants]))]\n", - " html += ['']\n", - " html += ['']\n", - " html += [''.format(' + '.join([product.molecule[0].toSMILES() for product in lib_rxn.products]))]\n", - " html += ['
Sad :( There are no matches. This is a magic reaction or has chemistry that should be made into a new reaction family
{0}
Reactant SMILES{0}
Product SMILES{0}
']\n", - " \n", - " display(HTML(''.join(html)))\n", - " else:\n", - " if compareKinetics: oldKinetics = []\n", - " lib_reactant = lib_rxn.reactants[0]\n", - " forward = True\n", - " for i, rxn in enumerate(fam_rxn_list):\n", - " # determine direction of family reaction\n", - " fam_reactants = list(rxn.reactants)\n", - " for fam_reactant in fam_reactants:\n", - " if lib_reactant.isIsomorphic(fam_reactant):\n", - " break\n", - " else:\n", - " forward = False\n", - " \n", - " # find the labeled atoms using family and reactants & products from fam_rxn\n", - " family_database = database.kinetics.families[rxn.family]\n", - " family_database.addAtomLabelsForReaction(rxn)\n", - " template = database.kinetics.families[rxn.family].getReactionTemplate(rxn)\n", - " templateSize = len(template)\n", - " \n", - " if compareKinetics:\n", - " oldKinetics.append(database.kinetics.families[rxn.family].getKineticsForTemplate(template, degeneracy=rxn.degeneracy)[0])\n", - " \n", - " if i == 0: \n", - " html = ['']\n", - " html += [''.format(full)]\n", - " html += ['']\n", - " html += [''.format(full, str(lib_rxn))]\n", - " html += ['']\n", - " html += [''.format(half)]\n", - " html += [''.format(half, ' + '.join([reactant.molecule[0].toSMILES() for reactant in lib_rxn.reactants]))]\n", - " html += ['']\n", - " html += [''.format(half)]\n", - " html += [''.format(half, ' + '.join([product.molecule[0].toSMILES() for product in lib_rxn.products]))]\n", - " html += ['']\n", - " \n", - " html += [''.format(full, i + 1)]\n", - " html += ['']\n", - " html += [''.format(full, b64encode(rxn._repr_png_()))]\n", - " html += ['']\n", - " html += [''.format(half)]\n", - " html += [''.format(half, rxn.family)]\n", - " html += ['']\n", - " html += [''.format(half)]\n", - " html += [''.format(half, [entry.label for entry in template])]\n", - " html += ['']\n", - " for entry in template:\n", - " html += [''.format(full/templateSize, entry.label)]\n", - " html += ['']\n", - " for entry in template:\n", - " html += [''.format(full/templateSize, b64encode(entry.item._repr_png_()))]\n", - " html += ['']\n", - " \n", - " if compareKinetics:\n", - " newKinetics = lib_rxn.kinetics\n", - " # evaluate kinetics\n", - " tlistinv = np.linspace(1000/1500, 1000/300, num=10)\n", - " tlist = 1000 * np.reciprocal(tlistinv)\n", - " newklist = np.log10(np.array([newKinetics.getRateCoefficient(t) for t in tlist]))\n", - " oldklist = []\n", - " for kinetics in oldKinetics:\n", - " oldklist.append(np.log10(np.array([kinetics.getRateCoefficient(t) for t in tlist])))\n", - " # create plot\n", - " plt.cla()\n", - " plt.plot(tlistinv, newklist, label='New')\n", - " for i, k in enumerate(oldklist):\n", - " plt.plot(tlistinv, k, label='Match #{0}'.format(i + 1))\n", - " plt.legend()\n", - " plt.xlabel('1000/T')\n", - " plt.ylabel('log(k)')\n", - " fig = BytesIO()\n", - " plt.savefig(fig, format='png')\n", - " fig.seek(0)\n", - " figdata = b64encode(fig.getvalue())\n", - " fig.close()\n", - " \n", - " if not forward:\n", - " html += ['']\n", - " html += [''.format(half, figdata)]\n", - " \n", - " html += ['
There are multiple RMG matches for this reaction. You have to manually create this training reaction.
{1}
Reactant SMILES{1}
Product SMILES{1}
Match #{1} - For the following resonance form of the reaction:
Matched Family{1}
Matched Template{1}
{1}
Note: Training reaction written in opposite direction from reaction family.'.format(full)]\n", - " html += ['
'.format(half)]\n", - " html += ['New Kinetics:
{0}'.format(newKinetics)]\n", - " for i, kinetics in enumerate(oldKinetics):\n", - " html += ['

Match #{0} Kinetics:
{1}'.format(i + 1, kinetics)]\n", - " html += ['
']\n", - " \n", - " display(HTML(''.join(html)))" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "collapsed": false - }, - "outputs": [], - "source": [ - "for familyName in reactionDict:\n", - " print 'Adding training reactions for family: ' + familyName\n", - " kineticFamily = database.kinetics.families[familyName]\n", - " trainingDatabase = None\n", - " for depository in kineticFamily.depositories:\n", - " if depository.label.endswith('training'):\n", - " trainingDatabase = depository\n", - " break\n", - " reactions = reactionDict[familyName]\n", - " print 'reactions.py previously has {} rxns. Now adding {} new rxn(s).'.format(len(trainingDatabase.entries.values()), len(reactions))\n", - " print '================='\n", - " kineticFamily.saveTrainingReactions(reactions, shortDesc='Training reaction from kinetics library: {0}'.format(libraryName))" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "# How saveTrainingReaction works\n", - "\n", - "This part of the script is commented and should not be run. It serves only to demonstrate how the code for saving the training reactions works.\n", - "\n", - "## get speciesDict\n", - "\n", - "### load existing species as an intial speciesDict" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "collapsed": false - }, - "outputs": [], - "source": [ - "# import os\n", - "# from rmgpy.data.base import Database\n", - "\n", - "# training_path = os.path.join(settings['database.directory'], \\\n", - "# 'kinetics', 'families', 'R_Addition_MultipleBond', 'training')\n", - "\n", - "# dictionary_file = os.path.join(training_path, 'dictionary.txt')\n", - "\n", - "# # Load the existing set of the species of the training reactions\n", - "# speciesDict = Database().getSpecies(dictionary_file)" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "### for one family check uniqueness of each species in the lib_rxns" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "collapsed": false, - "scrolled": false - }, - "outputs": [], - "source": [ - "# familyName = 'R_Addition_MultipleBond'\n", - "# print 'Adding training reactions for family: ' + familyName\n", - "# kineticFamily = database.kinetics.families[familyName]\n", - "# reactions = reactionDict[familyName]\n", - "\n", - "# for rxn in reactions:\n", - "# for spec in (rxn.reactants + rxn.products):\n", - "# for ex_spec_label in speciesDict:\n", - "# ex_spec = speciesDict[ex_spec_label]\n", - "# if ex_spec.molecule[0].getFormula() != spec.molecule[0].getFormula():\n", - "# continue\n", - "# else:\n", - "# spec_labeledAtoms = spec.molecule[0].getLabeledAtoms()\n", - "# ex_spec_labeledAtoms = ex_spec.molecule[0].getLabeledAtoms()\n", - "# initialMap = {}\n", - "# try:\n", - "# for atomLabel in spec_labeledAtoms:\n", - "# initialMap[spec_labeledAtoms[atomLabel]] = ex_spec_labeledAtoms[atomLabel]\n", - "# except KeyError:\n", - "# # atom labels did not match, therefore not a match\n", - "# continue\n", - "# if spec.molecule[0].isIsomorphic(ex_spec.molecule[0],initialMap):\n", - "# spec.label = ex_spec.label\n", - "# break\n", - "# else:# no isomorphic existing species found\n", - "# spec_formula = spec.molecule[0].getFormula()\n", - "# if spec_formula not in speciesDict:\n", - "# spec.label = spec_formula\n", - "# else:\n", - "# index = 2\n", - "# while (spec_formula + '-{}'.format(index)) in speciesDict:\n", - "# index += 1\n", - "# spec.label = spec_formula + '-{}'.format(index)\n", - "# speciesDict[spec.label] = spec" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "## save to files\n", - "\n", - "Save reactionDict to reactions.py and speciesDict to dictionary.txt" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "collapsed": false - }, - "outputs": [], - "source": [ - "# # try to append \n", - "# training_file = open(os.path.join(settings['database.directory'], 'kinetics', 'families', \\\n", - "# kineticFamily.label, 'training', 'reactions_test.py'), 'a')\n", - "\n", - "# training_file.write(\"\\n\\n\")" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "collapsed": true - }, - "outputs": [], - "source": [ - "# # find the largest reaction index\n", - "# for depository in kineticFamily.depositories:\n", - "# if depository.label.endswith('training'):\n", - "# break\n", - "# else:\n", - "# logging.info('Could not find training depository in family {0}.'.format(kineticFamily.label))\n", - "# logging.info('Starting a new one')\n", - "# depository = KineticsDepository()\n", - "# kineticFamily.depositories.append(depository)\n", - "\n", - "# trainingDatabase = depository\n", - "# indices = [entry.index for entry in trainingDatabase.entries.values()]\n", - "# if indices:\n", - "# maxIndex = max(indices)\n", - "# else:\n", - "# maxIndex = 0" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "collapsed": false - }, - "outputs": [], - "source": [ - "# # save reactions.py\n", - "# from rmgpy.data.base import Entry\n", - "# for i, reaction in enumerate(reactions): \n", - "# entry = Entry(\n", - "# index = maxIndex+i+1,\n", - "# label = str(reaction),\n", - "# item = reaction,\n", - "# data = reaction.kinetics,\n", - "# reference = None,\n", - "# referenceType = '',\n", - "# shortDesc = unicode(''),\n", - "# longDesc = unicode(''),\n", - "# rank = 3,\n", - "# )\n", - "# print reaction\n", - "# kineticFamily.saveEntry(training_file, entry)\n", - "\n", - "# training_file.close()" - ] - }, - { - "cell_type": "code", - "execution_count": null, - "metadata": { - "collapsed": true - }, - "outputs": [], - "source": [ - "# # save dictionary.txt\n", - "# directory_test_file = os.path.join(training_path, 'directory_test.txt')\n", - "# with open(directory_test_file, 'w') as f:\n", - "# for label in speciesDict.keys():\n", - "# f.write(speciesDict[label].molecule[0].toAdjacencyList(label=label, removeH=False))\n", - "# f.write('\\n')\n", - "# f.close()" - ] - } - ], - "metadata": { - "anaconda-cloud": {}, - "kernelspec": { - "display_name": "Python [default]", - "language": "python", - "name": "python2" - }, - "language_info": { - "codemirror_mode": { - "name": "ipython", - "version": 2.0 - }, - "file_extension": ".py", - "mimetype": "text/x-python", - "name": "python", - "nbconvert_exporter": "python", - "pygments_lexer": "ipython2", - "version": "2.7.12" - } - }, - "nbformat": 4, - "nbformat_minor": 0 -} \ No newline at end of file From 39c28d5b0be9c246b63b3a5d538988cba4229ba7 Mon Sep 17 00:00:00 2001 From: cgrambow Date: Thu, 14 Dec 2017 15:00:40 -0500 Subject: [PATCH 176/203] Add family for catalyzed Korcek reaction --- .../families/Korcek_step1_cat/groups.py | 65 +++++++++++++++++++ .../families/Korcek_step1_cat/rules.py | 23 +++++++ .../Korcek_step1_cat/training/dictionary.txt | 0 .../Korcek_step1_cat/training/reactions.py | 9 +++ input/kinetics/families/recommended.py | 1 + 5 files changed, 98 insertions(+) create mode 100644 input/kinetics/families/Korcek_step1_cat/groups.py create mode 100644 input/kinetics/families/Korcek_step1_cat/rules.py create mode 100644 input/kinetics/families/Korcek_step1_cat/training/dictionary.txt create mode 100644 input/kinetics/families/Korcek_step1_cat/training/reactions.py diff --git a/input/kinetics/families/Korcek_step1_cat/groups.py b/input/kinetics/families/Korcek_step1_cat/groups.py new file mode 100644 index 0000000000..663ceb836a --- /dev/null +++ b/input/kinetics/families/Korcek_step1_cat/groups.py @@ -0,0 +1,65 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Korcek_step1_cat/groups" +shortDesc = u"" +longDesc = u""" + +""" + +template(reactants=["RCH(OOH)CH2C(O)R'", "R''C(O)OH"], products=["cyclic_peroxide", "RC(O)OH"], ownReverse=False) + +reverse = "cyclic_peroxide_ringopening" + +recipe(actions=[ + ['BREAK_BOND', '*1', 1, '*2'], + ['BREAK_BOND', '*7', 1, '*8'], + ['CHANGE_BOND', '*3', -1, '*4'], + ['CHANGE_BOND', '*5', -1, '*6'], + ['CHANGE_BOND', '*5', 1, '*7'], + ['FORM_BOND', '*1', 1, '*4'], + ['FORM_BOND', '*2', 1, '*6'], + ['FORM_BOND', '*3', 1, '*8'], +]) + +entry( + index = 1, + label = "RCH(OOH)CH2C(O)R'", + group = +""" +1 C u0 {2,S} {4,S} {7,S} {9,S} +2 C u0 {1,S} {3,S} {11,S} {12,S} +3 *4 C u0 {2,S} {6,D} {8,S} +4 O u0 {1,S} {5,S} +5 *1 O u0 {4,S} {10,S} +6 *3 O u0 {3,D} +7 R u0 {1,S} +8 R u0 {3,S} +9 H u0 {1,S} +10 *2 H u0 {5,S} +11 H u0 {2,S} +12 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2, + label = "R''C(O)OH", + group = +""" +1 *5 C u0 {2,D} {3,S} {5,S} +2 *6 O u0 {1,D} +3 *7 O u0 {1,S}, {4,S} +4 *8 H u0 {3,S} +5 R u0 {1,S} +""", + kinetics = None, +) + +tree( +""" +L1: RCH(OOH)CH2C(O)R' +L1: R''C(O)OH +""" +) diff --git a/input/kinetics/families/Korcek_step1_cat/rules.py b/input/kinetics/families/Korcek_step1_cat/rules.py new file mode 100644 index 0000000000..a5989d7e93 --- /dev/null +++ b/input/kinetics/families/Korcek_step1_cat/rules.py @@ -0,0 +1,23 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Korcek_step1_cat/rules" +shortDesc = u"" +longDesc = u""" + +""" +entry( + index = 1, + label = "RCH(OOH)CH2C(O)R';R''C(O)OH", + kinetics = ArrheniusEP( + A = (6.3e5, 'cm^3/mol/s'), + n = 0.0, + alpha = 0, + E0 = (-1.3, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (800, 'K'), + ), + rank = 0, + shortDesc = u"""Rate from Jalan et al. (JACS, 2013) for the case where R=R'=R''=H""", +) + diff --git a/input/kinetics/families/Korcek_step1_cat/training/dictionary.txt b/input/kinetics/families/Korcek_step1_cat/training/dictionary.txt new file mode 100644 index 0000000000..e69de29bb2 diff --git a/input/kinetics/families/Korcek_step1_cat/training/reactions.py b/input/kinetics/families/Korcek_step1_cat/training/reactions.py new file mode 100644 index 0000000000..7b1a497a5d --- /dev/null +++ b/input/kinetics/families/Korcek_step1_cat/training/reactions.py @@ -0,0 +1,9 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Korcek_step1_cat/training" +shortDesc = u"Kinetics used to train group additivity values" +longDesc = u""" +Put kinetic parameters for reactions to use as a training set for fitting +group additivity values in this file. +""" diff --git a/input/kinetics/families/recommended.py b/input/kinetics/families/recommended.py index 4ca598a327..4a96661c48 100644 --- a/input/kinetics/families/recommended.py +++ b/input/kinetics/families/recommended.py @@ -36,6 +36,7 @@ 'Intra_R_Add_ExoTetCyclic':False, 'Intra_R_Add_Exocyclic':True, 'Korcek_step1':False, +'Korcek_step1_cat':False, 'Korcek_step2':False, 'R_Addition_COm':True, 'R_Addition_CSm':False, From 571cb2afaffcf0e5baf1795ec1c32c68093071ca Mon Sep 17 00:00:00 2001 From: Colin Grambow Date: Tue, 26 Jun 2018 12:44:34 -0400 Subject: [PATCH 177/203] Remove O4 forbidden groups from Korcek families Remove from Korcek_step1 and Korcek_step2, because the same group is already present in the globally forbidden groups. --- input/kinetics/families/Korcek_step1/groups.py | 17 ----------------- input/kinetics/families/Korcek_step2/groups.py | 17 ----------------- 2 files changed, 34 deletions(-) diff --git a/input/kinetics/families/Korcek_step1/groups.py b/input/kinetics/families/Korcek_step1/groups.py index 2d79a5b545..d8a305a55d 100644 --- a/input/kinetics/families/Korcek_step1/groups.py +++ b/input/kinetics/families/Korcek_step1/groups.py @@ -45,20 +45,3 @@ L1: RCH(OOH)CH2C(O)R' """ ) - -forbidden( - label = "O4", - group = -""" -1 O u1 {2,S} -2 *1 O u0 {1,S} {3,S} -3 *2 O u0 {2,S} {4,S} -4 O u1 {3,S} -""", - shortDesc = u"""""", - longDesc = -u""" - -""", -) - diff --git a/input/kinetics/families/Korcek_step2/groups.py b/input/kinetics/families/Korcek_step2/groups.py index 54a1e5c998..2a7fc2f783 100644 --- a/input/kinetics/families/Korcek_step2/groups.py +++ b/input/kinetics/families/Korcek_step2/groups.py @@ -47,20 +47,3 @@ L1: C1(R)(H)(O(OC3(OH)(R'))C2) """ ) - -forbidden( - label = "O4", - group = -""" -1 O u1 {2,S} -2 *1 O u0 {1,S} {3,S} -3 *2 O u0 {2,S} {4,S} -4 O u1 {3,S} -""", - shortDesc = u"""""", - longDesc = -u""" - -""", -) - From 926457ffee77ca53104f5bc1570c22704b9f5571 Mon Sep 17 00:00:00 2001 From: Colin Grambow Date: Thu, 25 Jan 2018 17:51:40 -0500 Subject: [PATCH 178/203] Add Peroxyl_Disproportionation family --- .../Peroxyl_Disproportionation/groups.py | 161 ++++++++++++++++++ .../Peroxyl_Disproportionation/rules.py | 26 +++ .../training/dictionary.txt | 101 +++++++++++ .../training/reactions.py | 105 ++++++++++++ input/kinetics/families/recommended.py | 1 + 5 files changed, 394 insertions(+) create mode 100644 input/kinetics/families/Peroxyl_Disproportionation/groups.py create mode 100644 input/kinetics/families/Peroxyl_Disproportionation/rules.py create mode 100644 input/kinetics/families/Peroxyl_Disproportionation/training/dictionary.txt create mode 100644 input/kinetics/families/Peroxyl_Disproportionation/training/reactions.py diff --git a/input/kinetics/families/Peroxyl_Disproportionation/groups.py b/input/kinetics/families/Peroxyl_Disproportionation/groups.py new file mode 100644 index 0000000000..02279ec16c --- /dev/null +++ b/input/kinetics/families/Peroxyl_Disproportionation/groups.py @@ -0,0 +1,161 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Peroxyl_Disproportionation/groups" +shortDesc = u"" +longDesc = u""" + +""" + +template(reactants=["ROO_rad", "ROO_rad"], products=["RO_rad", "RO_rad", "O2"], ownReverse=False) + +reverse = "none" + +recipe(actions=[ + ['BREAK_BOND', '*1', 1, '*2'], + ['BREAK_BOND', '*3', 1, '*4'], + ['FORM_BOND', '*2', 1, '*4'], + ['GAIN_RADICAL', '*1', '1'], + ['GAIN_RADICAL', '*3', '1'], +]) + +entry( + index = 1, + label = "ROO_rad", + group = +""" +1 R u0 {2,S} +2 *1 O u0 {1,S} {3,S} +3 *2 O u1 {2,S} +""", + kinetics = None, +) + +entry( + index = 2, + label = "HOO_rad", + group = +""" +1 H u0 {2,S} +2 *1 O u0 {1,S} {3,S} +3 *2 O u1 {2,S} +""", + kinetics = None, +) + +entry( + index = 3, + label = "C_methyl_OO_rad", + group = +""" +1 C u0 {2,S} {4,S} {5,S} {6,S} +2 *1 O u0 {1,S} {3,S} +3 *2 O u1 {2,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 4, + label = "C_pri_OO_rad", + group = +""" +1 C u0 {2,S} {4,S} {5,S} {6,S} +2 *1 O u0 {1,S} {3,S} +3 *2 O u1 {2,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 5, + label = "C_sec_OO_rad", + group = +""" +1 C u0 {2,S} {4,S} {5,S} {6,S} +2 *1 O u0 {1,S} {3,S} +3 *2 O u1 {2,S} +4 H u0 {1,S} +5 R!H u0 {1,S} +6 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 6, + label = "C_ter_OO_rad", + group = +""" +1 C u0 {2,S} {4,S} {5,S} {6,S} +2 *1 O u0 {1,S} {3,S} +3 *2 O u1 {2,S} +4 R!H u0 {1,S} +5 R!H u0 {1,S} +6 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 7, + label = "O=COO_rad", + group = +""" +1 C u0 {2,S} {4,D} +2 *1 O u0 {1,S} {3,S} +3 *2 O u1 {2,S} +4 O u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 8, + label = "CCOO_rad", + group = +""" +1 C u0 {2,S} {4,S} {5,S} {6,S} +2 *1 O u0 {1,S} {3,S} +3 *2 O u1 {2,S} +4 C u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 9, + label = "OCOO_rad", + group = +""" +1 C u0 {2,S} {4,S} {5,S} {6,S} +2 *1 O u0 {1,S} {3,S} +3 *2 O u1 {2,S} +4 O u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +""", + kinetics = None, +) + +tree( +""" +L1: ROO_rad + L2: HOO_rad + L2: C_methyl_OO_rad + L2: C_pri_OO_rad + L3: CCOO_rad + L3: OCOO_rad + L2: C_sec_OO_rad + L2: C_ter_OO_rad + L2: O=COO_rad +""" +) diff --git a/input/kinetics/families/Peroxyl_Disproportionation/rules.py b/input/kinetics/families/Peroxyl_Disproportionation/rules.py new file mode 100644 index 0000000000..d693581530 --- /dev/null +++ b/input/kinetics/families/Peroxyl_Disproportionation/rules.py @@ -0,0 +1,26 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Peroxyl_Disproportionation/rules" +shortDesc = u"" +longDesc = u""" + +""" +entry( + index = 0, + label = "ROO_rad;ROO_rad", + kinetics = ArrheniusEP( + A = (1.4e+16, 'cm^3/(mol*s)'), + n = -1.61, + alpha = 0, + E0 = (1860, 'cal/mol'), + Tmin=(300, 'K'), + Tmax=(1500, 'K'), + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = +u""" + +""", +) diff --git a/input/kinetics/families/Peroxyl_Disproportionation/training/dictionary.txt b/input/kinetics/families/Peroxyl_Disproportionation/training/dictionary.txt new file mode 100644 index 0000000000..ee798a09e5 --- /dev/null +++ b/input/kinetics/families/Peroxyl_Disproportionation/training/dictionary.txt @@ -0,0 +1,101 @@ +CH3OCH2O2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +4 *1 O u0 p2 c0 {3,S} {5,S} +5 *2 O u1 p2 c0 {4,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +CH3OCH2O +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +4 O u1 p2 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +O2 +multiplicity 3 +1 O u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} + +CH3O2 +multiplicity 2 +1 *2 O u1 p2 c0 {2,S} +2 *1 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +CH3O +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +C2H5O2 +multiplicity 2 +1 *2 O u1 p2 c0 {2,S} +2 *1 O u0 p2 c0 {1,S} {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +C2H5O +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +C2H3O3 +multiplicity 2 +1 *2 O u1 p2 c0 {3,S} +2 O u0 p2 c0 {4,D} +3 *1 O u0 p2 c0 {1,S} {4,S} +4 C u0 p0 c0 {2,D} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} + +C2H3O2 +multiplicity 2 +1 O u1 p2 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} + +HO2 +multiplicity 2 +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *2 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} + +OH +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} diff --git a/input/kinetics/families/Peroxyl_Disproportionation/training/reactions.py b/input/kinetics/families/Peroxyl_Disproportionation/training/reactions.py new file mode 100644 index 0000000000..20cba2adf5 --- /dev/null +++ b/input/kinetics/families/Peroxyl_Disproportionation/training/reactions.py @@ -0,0 +1,105 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Peroxyl_Disproportionation/training" +shortDesc = u"Kinetics used to train group additivity values" +longDesc = u""" +Put kinetic parameters for reactions to use as a training set for fitting +group additivity values in this file. +""" + +entry( + index = 1, + label = "CH3OCH2O2 + CH3OCH2O2 <=> CH3OCH2O + O2 + CH3OCH2O", + degeneracy = 0.5, + kinetics=Arrhenius( + A = (1.547e+23, 'cm^3/(mol*s)'), + n = -4.5, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + rank = 5, + shortDesc = u"""Training reaction from kinetics library: CurranPentane""", + longDesc = +u""" +Taken from entry CH3OCH2O2 + CH3OCH2O2 <=> O2 + CH3OCH2O + CH3OCH2O +which is based on an Arrhenius fit of rate parameters in the NIST database +with a modified A-factor (scaled by 1/3). The NIST rates are obtained from experiment. + +Because it is not evident how exactly this rate was obtained, a lower rank is assigned. +""", +) + +entry( + index = 2, + label = "CH3O2 + CH3O2 <=> CH3O + O2 + CH3O", + degeneracy = 0.5, + kinetics = Arrhenius( + A = (1.4e+16, 'cm^3/(mol*s)'), + n = -1.61, + Ea = (1860, 'cal/mol'), + T0 = (1, 'K'), + ), + rank = 1, + shortDesc = u"""Training reaction from kinetics library: CurranPentane""", + longDesc = +u""" +Taken from entry CH3O2 + CH3O2 <=> O2 + CH3O + CH3O +which is based on the experimental rate from Lightfoot et al. in J. Chem. Soc. Faraday Trans. (1991) +(https://doi.org/10.1039/FT9918703213) and was combined with the branching ratio from +Lightfoot et al. in J. Phys. Chem. (1990) (https://doi.org/10.1021/j100365a036) which is for a +different reaction, but was used due to its similarity to this one. +""", +) + +entry( + index = 3, + label = "C2H5O2 + C2H5O2 <=> C2H5O + O2 + C2H5O", + degeneracy = 0.5, + kinetics = Arrhenius( + A = (2.9e+11, 'cm^3/(mol*s)'), + n = -0.27, + Ea = (408, 'cal/mol'), + T0 = (1, 'K'), + ), + rank = 1, + shortDesc = u"""Training reaction from kinetics library: Klippenstein_Glarborg2016""", + longDesc = +u""" +Taken from entry CH3CH2OO + CH3CH2OO <=> CH3CH2O + CH3CH2O + O2 +which is based on a fitted expression combining rates from Fenter et al. in J. Phys. Chem. 1993 +(https://doi.org/10.1021/j100116a016) with a branching ratio from Lightfoot et al. +in Atmos. Environ. A 1992 (https://doi.org/10.1016/0960-1686(92)90423-I). +""", +) + +entry( + index = 4, + label = "C2H3O3 + CH3O2 <=> C2H3O2 + O2 + CH3O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.1e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + rank = 1, + shortDesc = u"""Training reaction from kinetics library: Klippenstein_Glarborg2016""", + longDesc = +u""" +Taken from entry CH3C(O)OO + CH3OO <=> CH3C(O)O + CH3O + O2 +which is based on the experimental rates from Atkinson et al. in Atmos. Chem. Phys. (2006) +(https://doi.org/10.5194/acp-6-3625-2006). +""", +) + +entry( + index = 5, + label = "C2H3O3 + HO2 <=> C2H3O2 + O2 + OH", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.9e+11, 'cm^3/(mol*s)'), n=0, Ea=(-1950, 'cal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: Klippenstein_Glarborg2016""", + longDesc = +u""" +Taken from entry CH3C(O)OO + HO2 <=> CH3C(O)O + OH + O2 +which is based on the experimental rate from Gross et al. in J. Phys. Chem. (2014) +(https://doi.org/10.1021/jp412380z) with temperature-dependence from Atkinson et al. +in Atmos. Chem. Phys. (2006) (https://doi.org/10.5194/acp-6-3625-2006). +""", +) diff --git a/input/kinetics/families/recommended.py b/input/kinetics/families/recommended.py index 4a96661c48..653308d454 100644 --- a/input/kinetics/families/recommended.py +++ b/input/kinetics/families/recommended.py @@ -26,6 +26,7 @@ 'Cyclic_Thioether_Formation':True, 'Diels_alder_addition':True, 'Disproportionation':True, +'Peroxyl_Disproportionation':False, 'HO2_Elimination_from_PeroxyRadical':True, 'H_Abstraction':True, 'Intra_Retro_Diels_alder_bicyclic':True, From 3ccd2a5170cd3b174d3e5ce3be1a683f95c010de Mon Sep 17 00:00:00 2001 From: Colin Grambow Date: Mon, 29 Jan 2018 10:06:07 -0500 Subject: [PATCH 179/203] Add Peroxyl_Termination family --- .../families/Peroxyl_Termination/groups.py | 192 ++++++++++++++++++ .../families/Peroxyl_Termination/rules.py | 26 +++ .../training/dictionary.txt | 101 +++++++++ .../Peroxyl_Termination/training/reactions.py | 59 ++++++ input/kinetics/families/recommended.py | 1 + 5 files changed, 379 insertions(+) create mode 100644 input/kinetics/families/Peroxyl_Termination/groups.py create mode 100644 input/kinetics/families/Peroxyl_Termination/rules.py create mode 100644 input/kinetics/families/Peroxyl_Termination/training/dictionary.txt create mode 100644 input/kinetics/families/Peroxyl_Termination/training/reactions.py diff --git a/input/kinetics/families/Peroxyl_Termination/groups.py b/input/kinetics/families/Peroxyl_Termination/groups.py new file mode 100644 index 0000000000..f30acd6fa7 --- /dev/null +++ b/input/kinetics/families/Peroxyl_Termination/groups.py @@ -0,0 +1,192 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Peroxyl_Termination/groups" +shortDesc = u"" +longDesc = u""" + +""" + +template(reactants=["RHOO_rad", "ROO_rad"], products=["R=O", "ROH", "O2"], ownReverse=False) + +reverse = "none" + +recipe(actions=[ + ['BREAK_BOND', '*1', 1, '*4'], + ['BREAK_BOND', '*2', 1, '*3'], + ['BREAK_BOND', '*5', 1, '*6'], + ['CHANGE_BOND', '*1', 1, '*2'], + ['FORM_BOND', '*3', 1, '*6'], + ['FORM_BOND', '*4', 1, '*5'], +]) + +entry( + index = 1, + label = "RHOO_rad", + group = +""" +1 *1 R!H u0 {2,S} {4,S} +2 *2 O u0 {1,S} {3,S} +3 *3 O u1 {2,S} +4 *4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2, + label = "ROO_rad", + group = +""" +1 R u0 {2,S} +2 *5 O u0 {1,S} {3,S} +3 *6 O u1 {2,S} +""", + kinetics = None, +) + +entry( + index = 3, + label = "CH_methyl_OO_rad", + group = +""" +1 *1 C u0 {2,S} {4,S} {5,S} {6,S} +2 *2 O u0 {1,S} {3,S} +3 *3 O u1 {2,S} +4 *4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 4, + label = "CH_pri_OO_rad", + group = +""" +1 *1 C u0 {2,S} {4,S} {5,S} {6,S} +2 *2 O u0 {1,S} {3,S} +3 *3 O u1 {2,S} +4 *4 H u0 {1,S} +5 H u0 {1,S} +6 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 5, + label = "CH_sec_OO_rad", + group = +""" +1 *1 C u0 {2,S} {4,S} {5,S} {6,S} +2 *2 O u0 {1,S} {3,S} +3 *3 O u1 {2,S} +4 *4 H u0 {1,S} +5 R!H u0 {1,S} +6 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 6, + label = "HOO_rad", + group = +""" +1 H u0 {2,S} +2 *5 O u0 {1,S} {3,S} +3 *6 O u1 {2,S} +""", + kinetics = None, +) + +entry( + index = 7, + label = "C_methyl_OO_rad", + group = +""" +1 C u0 {2,S} {4,S} {5,S} {6,S} +2 *5 O u0 {1,S} {3,S} +3 *6 O u1 {2,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 8, + label = "C_pri_OO_rad", + group = +""" +1 C u0 {2,S} {4,S} {5,S} {6,S} +2 *5 O u0 {1,S} {3,S} +3 *6 O u1 {2,S} +4 H u0 {1,S} +5 H u0 {1,S} +6 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 9, + label = "C_sec_OO_rad", + group = +""" +1 C u0 {2,S} {4,S} {5,S} {6,S} +2 *5 O u0 {1,S} {3,S} +3 *6 O u1 {2,S} +4 H u0 {1,S} +5 R!H u0 {1,S} +6 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 10, + label = "C_ter_OO_rad", + group = +""" +1 C u0 {2,S} {4,S} {5,S} {6,S} +2 *5 O u0 {1,S} {3,S} +3 *6 O u1 {2,S} +4 R!H u0 {1,S} +5 R!H u0 {1,S} +6 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 11, + label = "O=COO_rad", + group = +""" +1 C u0 {2,S} {4,D} +2 *5 O u0 {1,S} {3,S} +3 *6 O u1 {2,S} +4 O u0 {1,D} +""", + kinetics = None, +) + +tree( +""" +L1: RHOO_rad + L2: CH_methyl_OO_rad + L2: CH_pri_OO_rad + L2: CH_sec_OO_rad +L1: ROO_rad + L2: HOO_rad + L2: C_methyl_OO_rad + L2: C_pri_OO_rad + L2: C_sec_OO_rad + L2: C_ter_OO_rad + L2: O=COO_rad +""" +) diff --git a/input/kinetics/families/Peroxyl_Termination/rules.py b/input/kinetics/families/Peroxyl_Termination/rules.py new file mode 100644 index 0000000000..86d6ec884f --- /dev/null +++ b/input/kinetics/families/Peroxyl_Termination/rules.py @@ -0,0 +1,26 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Peroxyl_Termination/rules" +shortDesc = u"" +longDesc = u""" + +""" +entry( + index = 0, + label = "RHOO_rad;ROO_rad", + kinetics = ArrheniusEP( + A = (2e+11, 'cm^3/(mol*s)'), + n = -0.55, + alpha = 0, + E0 = (-1600, 'cal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = +u""" + +""", +) diff --git a/input/kinetics/families/Peroxyl_Termination/training/dictionary.txt b/input/kinetics/families/Peroxyl_Termination/training/dictionary.txt new file mode 100644 index 0000000000..30446574aa --- /dev/null +++ b/input/kinetics/families/Peroxyl_Termination/training/dictionary.txt @@ -0,0 +1,101 @@ +CH3O2 +multiplicity 2 +1 *3 O u1 p2 c0 {2,S} +2 *2 O u0 p2 c0 {1,S} {3,S} +3 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 *4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +CH3O2-2 +multiplicity 2 +1 *6 O u1 p2 c0 {2,S} +2 *5 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +CH2O +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +O2 +multiplicity 3 +1 *3 O u1 p2 c0 {2,S} +2 *6 O u1 p2 c0 {1,S} + +CH4O +1 *5 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +C2H5O2 +multiplicity 2 +1 *3 O u1 p2 c0 {2,S} +2 *2 O u0 p2 c0 {1,S} {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *4 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +C2H5O2-2 +multiplicity 2 +1 *6 O u1 p2 c0 {2,S} +2 *5 O u0 p2 c0 {1,S} {4,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +C2H4O +1 *2 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +C2H6O +1 *5 O u0 p2 c0 {3,S} {4,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C2H3O3 +multiplicity 2 +1 *6 O u1 p2 c0 {3,S} +2 O u0 p2 c0 {4,D} +3 *5 O u0 p2 c0 {1,S} {4,S} +4 C u0 p0 c0 {2,D} {3,S} {5,S} +5 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} + +C2H4O2 +1 *5 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 *4 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} diff --git a/input/kinetics/families/Peroxyl_Termination/training/reactions.py b/input/kinetics/families/Peroxyl_Termination/training/reactions.py new file mode 100644 index 0000000000..3fd34d2271 --- /dev/null +++ b/input/kinetics/families/Peroxyl_Termination/training/reactions.py @@ -0,0 +1,59 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Peroxyl_Termination/training" +shortDesc = u"Kinetics used to train group additivity values" +longDesc = u""" +Put kinetic parameters for reactions to use as a training set for fitting +group additivity values in this file. +""" + +entry( + index = 1, + label = "CH3O2 + CH3O2-2 <=> CH2O + O2 + CH4O", + degeneracy = 3.0, + kinetics = Arrhenius( + A = (2e+11, 'cm^3/(mol*s)'), + n = -0.55, + Ea = (-1600, 'cal/mol'), + T0 = (1, 'K'), + ), + rank = 1, + shortDesc = u"""Training reaction from kinetics library: Klippenstein_Glarborg2016""", + longDesc = +u""" +Taken from entry CH3OO + CH3OO <=> CH3OH + CH2O + O2 +which is based on experimental data from Baulch et al. in JPCRD (2005) +(https://doi.org/10.1063/1.1748524). +""", +) + +entry( + index = 2, + label = "C2H5O2 + C2H5O2-2 <=> C2H4O + O2 + C2H6O", + degeneracy = 2.0, + kinetics = Arrhenius(A=(4.3e+09, 'cm^3/(mol*s)'), n=0, Ea=(-850, 'cal/mol'), T0=(1, 'K')), + rank = 1, + shortDesc = u"""Training reaction from kinetics library: Klippenstein_Glarborg2016""", + longDesc = +u""" +Taken from entry CH3CH2OO + CH3CH2OO <=> CH3CHO + CH3CH2OH + O2 +which is based on a fitted expression combining rates from Fenter et al. in J. Phys. Chem. 1993 +(https://doi.org/10.1021/j100116a016) with a branching ratio from Lightfoot et al. +in Atmos. Environ. A 1992 (https://doi.org/10.1016/0960-1686(92)90423-I). +""", +) + +entry( + index = 3, + label = "CH3O2 + C2H3O3 <=> CH2O + O2 + C2H4O2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+11, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + rank = 1, + shortDesc = u"""Experimental rate from Atkinson et al. (2006)""", + longDesc = +u""" +Based on the experimental rates from Atkinson et al. in Atmos. Chem. Phys. (2006) +(https://doi.org/10.5194/acp-6-3625-2006). +""", +) diff --git a/input/kinetics/families/recommended.py b/input/kinetics/families/recommended.py index 653308d454..ff2329ef5d 100644 --- a/input/kinetics/families/recommended.py +++ b/input/kinetics/families/recommended.py @@ -27,6 +27,7 @@ 'Diels_alder_addition':True, 'Disproportionation':True, 'Peroxyl_Disproportionation':False, +'Peroxyl_Termination':False, 'HO2_Elimination_from_PeroxyRadical':True, 'H_Abstraction':True, 'Intra_Retro_Diels_alder_bicyclic':True, From 9d719dc731ab514c5cfededd7c220c29c4617234 Mon Sep 17 00:00:00 2001 From: Colin Grambow Date: Mon, 29 Jan 2018 14:53:13 -0500 Subject: [PATCH 180/203] Add Bimolec_Hydroperoxide_Decomposition family --- .../groups.py | 131 +++++++++++ .../rules.py | 26 +++ .../training/dictionary.txt | 219 ++++++++++++++++++ .../training/reactions.py | 90 +++++++ input/kinetics/families/recommended.py | 1 + 5 files changed, 467 insertions(+) create mode 100644 input/kinetics/families/Bimolec_Hydroperoxide_Decomposition/groups.py create mode 100644 input/kinetics/families/Bimolec_Hydroperoxide_Decomposition/rules.py create mode 100644 input/kinetics/families/Bimolec_Hydroperoxide_Decomposition/training/dictionary.txt create mode 100644 input/kinetics/families/Bimolec_Hydroperoxide_Decomposition/training/reactions.py diff --git a/input/kinetics/families/Bimolec_Hydroperoxide_Decomposition/groups.py b/input/kinetics/families/Bimolec_Hydroperoxide_Decomposition/groups.py new file mode 100644 index 0000000000..09a32222da --- /dev/null +++ b/input/kinetics/families/Bimolec_Hydroperoxide_Decomposition/groups.py @@ -0,0 +1,131 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Bimolec_Hydroperoxide_Decomposition/groups" +shortDesc = u"" +longDesc = u""" + +""" + +template(reactants=["ROOH", "ROOH"], products=["ROOrad", "ROrad", "H2O"], ownReverse=False) + +reverse = "Peroxyl_alkoxy_association" + +recipe(actions=[ + ['BREAK_BOND', '*1', 1, '*2'], + ['BREAK_BOND', '*3', 1, '*4'], + ['FORM_BOND', '*2', 1, '*3'], + ['GAIN_RADICAL', '*1', '1'], + ['GAIN_RADICAL', '*4', '1'], +]) + +entry( + index = 1, + label = "ROOH", + group = +""" +1 R u0 {2,S} +2 *1 O u0 {1,S} {3,S} +3 *2 O u0 {2,S} {4,S} +4 *3 H u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 2, + label = "C_sec_OOH", + group = +""" +1 C u0 {2,S} {5,S} {6,S} {7,S} +2 *1 O u0 {1,S} {3,S} +3 *2 O u0 {2,S} {4,S} +4 *3 H u0 {3,S} +5 R!H u0 {1,S} +6 R!H u0 {1,S} +7 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 3, + label = "ringOOH", + group = +""" +1 C u0 {2,S} {5,S} {6,S} {10,S} +2 *1 O u0 {1,S} {3,S} +3 *2 O u0 {2,S} {4,S} +4 *3 H u0 {3,S} +5 H u0 {1,S} +6 R!H u0 {1,S} {7,[S,D,T,B]} +7 R!H u0 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H u0 {7,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H u0 {8,[S,D,T,B]} {10,[S,D,T,B]} +10 R!H u0 {1,S} {9,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 4, + label = "C_ter_OOH", + group = +""" +1 C u0 {2,S} {5,S} {6,S} {7,S} +2 *1 O u0 {1,S} {3,S} +3 *2 O u0 {2,S} {4,S} +4 *3 H u0 {3,S} +5 R!H u0 {1,S} +6 R!H u0 {1,S} +7 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 5, + label = "R/ringOOH", + group = +""" +1 C u0 {2,S} {5,S} {6,S} {10,S} +2 *1 O u0 {1,S} {3,S} +3 *2 O u0 {2,S} {4,S} +4 *3 H u0 {3,S} +5 R!H u0 {1,S} +6 R!H u0 {1,S} {7,[S,D,T,B]} +7 R!H u0 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 R!H u0 {7,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H u0 {8,[S,D,T,B]} {10,[S,D,T,B]} +10 R!H u0 {1,S} {9,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 6, + label = "R2/R/R_OOH", + group = +""" +1 C u0 {2,S} {5,S} {6,S} {7,S} +2 *1 O u0 {1,S} {3,S} +3 *2 O u0 {2,S} {4,S} +4 *3 H u0 {3,S} +5 R!H u0 {1,S} +6 R!H u0 {1,S} +7 R!H u0 {1,S} {8,S} +8 R!H u0 {7,S} +""", + kinetics = None, +) + +tree( +""" +L1: ROOH + L2: C_sec_OOH + L3: ringOOH + L2: C_ter_OOH + L3: R/ringOOH + L3: R2/R/R_OOH +""" +) diff --git a/input/kinetics/families/Bimolec_Hydroperoxide_Decomposition/rules.py b/input/kinetics/families/Bimolec_Hydroperoxide_Decomposition/rules.py new file mode 100644 index 0000000000..7ff8a8a822 --- /dev/null +++ b/input/kinetics/families/Bimolec_Hydroperoxide_Decomposition/rules.py @@ -0,0 +1,26 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Bimolec_Hydroperoxide_Decomposition/rules" +shortDesc = u"" +longDesc = u""" + +""" +entry( + index = 0, + label = "ROOH;ROOH", + kinetics = ArrheniusEP( + A = (1.096e5, 'm^3/(mol*s)'), + n = 0, + alpha = 0, + E0 = (96.1, 'kJ/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Default""", + longDesc = +u""" + +""", +) diff --git a/input/kinetics/families/Bimolec_Hydroperoxide_Decomposition/training/dictionary.txt b/input/kinetics/families/Bimolec_Hydroperoxide_Decomposition/training/dictionary.txt new file mode 100644 index 0000000000..37399d42cc --- /dev/null +++ b/input/kinetics/families/Bimolec_Hydroperoxide_Decomposition/training/dictionary.txt @@ -0,0 +1,219 @@ +H2O +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +HOOH +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 *3 H u0 p0 c0 {2,S} + +HOOrad +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} + +HOrad +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +Me3COOH +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 *1 O u0 p2 c0 {2,S} {6,S} +6 *2 O u0 p2 c0 {5,S} {16,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 *3 H u0 p0 c0 {6,S} + +Me3COOrad +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 O u0 p2 c0 {2,S} {6,S} +6 O u1 p2 c0 {5,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} + +Me3COrad +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 O u1 p2 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +EtMe2COOH +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +6 *1 O u0 p2 c0 {3,S} {7,S} +7 *2 O u0 p2 c0 {6,S} {19,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 *3 H u0 p0 c0 {7,S} + +EtMe2COOrad +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +6 O u0 p2 c0 {3,S} {7,S} +7 O u1 p2 c0 {6,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} + +EtMe2COrad +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 O u1 p2 c0 {3,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} + +Me/MecychexOOH +1 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {10,S} {14,S} +3 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} +4 C u0 p0 c0 {3,S} {5,S} {17,S} {18,S} +5 C u0 p0 c0 {4,S} {6,S} {7,S} {9,S} +6 C u0 p0 c0 {5,S} {19,S} {20,S} {21,S} +7 *1 O u0 p2 c0 {5,S} {8,S} +8 *2 O u0 p2 c0 {7,S} {22,S} +9 C u0 p0 c0 {5,S} {10,S} {23,S} {24,S} +10 C u0 p0 c0 {2,S} {9,S} {25,S} {26,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 *3 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {10,S} + +Me/MecychexOOrad +multiplicity 2 +1 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {10,S} {14,S} +3 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} +4 C u0 p0 c0 {3,S} {5,S} {17,S} {18,S} +5 C u0 p0 c0 {4,S} {6,S} {7,S} {9,S} +6 C u0 p0 c0 {5,S} {19,S} {20,S} {21,S} +7 O u0 p2 c0 {5,S} {8,S} +8 O u1 p2 c0 {7,S} +9 C u0 p0 c0 {5,S} {10,S} {22,S} {23,S} +10 C u0 p0 c0 {2,S} {9,S} {24,S} {25,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {10,S} + +Me/MecychexOrad +multiplicity 2 +1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {13,S} +3 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} +4 C u0 p0 c0 {3,S} {5,S} {16,S} {17,S} +5 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +6 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} +7 O u1 p2 c0 {5,S} +8 C u0 p0 c0 {5,S} {9,S} {21,S} {22,S} +9 C u0 p0 c0 {2,S} {8,S} {23,S} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {9,S} diff --git a/input/kinetics/families/Bimolec_Hydroperoxide_Decomposition/training/reactions.py b/input/kinetics/families/Bimolec_Hydroperoxide_Decomposition/training/reactions.py new file mode 100644 index 0000000000..447343ec8a --- /dev/null +++ b/input/kinetics/families/Bimolec_Hydroperoxide_Decomposition/training/reactions.py @@ -0,0 +1,90 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Bimolec_Hydroperoxide_Decomposition/training" +shortDesc = u"Kinetics used to train group additivity values" +longDesc = u""" +Put kinetic parameters for reactions to use as a training set for fitting +group additivity values in this file. +""" + +entry( + index = 1, + label = "HOOH + HOOH <=> HOOrad + HOrad + H2O", + degeneracy = 4.0, + kinetics = Arrhenius(A=(6.918e6, 'm^3/(mol*s)'), n=0.0, Ea=(121.7, 'kJ/mol'), T0=(1, 'K')), + rank = 6, + shortDesc = u"""Experimental rate at 393-413 K in cyclohexanol solvent""", + longDesc = +u""" +Experimental rate at 393-413 K in cyclohexanol solvent + +Rank set to 6 because it is unclear how much the rate in the solvent +differs from the gas-phase rate! + +ET Denisov, VV Kharitonov. Kinet Katal 5:781-786, 1964 +Can also be found in "Oxidation and Antioxidants in Organic Chemistry and Biology" +by Evgeny T. Denisov and Igor B. Afanas'ev (2005) +""", +) + +entry( + index = 2, + label = "Me3COOH + Me3COOH <=> Me3COOrad + Me3COrad + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.096e5, 'm^3/(mol*s)'), n=0.0, Ea=(96.1, 'kJ/mol'), T0=(1, 'K')), + rank = 6, + shortDesc = u"""Experimental rate at 333-363 K in heptane solvent""", + longDesc = +u""" +Experimental rate at 333-363 K in heptane solvent + +Rank set to 6 because it is unclear how much the rate in the solvent +differs from the gas-phase rate! + +ET Denisov, TG Denisova. Kinet Catal 34:173-179, 1993 +Can also be found in "Oxidation and Antioxidants in Organic Chemistry and Biology" +by Evgeny T. Denisov and Igor B. Afanas'ev (2005) +""", +) + +entry( + index = 3, + label = "EtMe2COOH + EtMe2COOH <=> EtMe2COOrad + EtMe2COrad + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.31e4, 'm^3/(mol*s)'), n=0.0, Ea=(100.0, 'kJ/mol'), T0=(1, 'K')), + rank = 6, + shortDesc = u"""Experimental rate at 333-363 K in 2-methylbutane solvent""", + longDesc = +u""" +Experimental rate at 333-363 K in 2-methylbutane solvent + +Rank set to 6 because it is unclear how much the rate in the solvent +differs from the gas-phase rate! + +TG Degtyareva, VM Solyanikov, ET Denisov. Neftekhimiya 12:854-861, 1972 +Can also be found in "Oxidation and Antioxidants in Organic Chemistry and Biology" +by Evgeny T. Denisov and Igor B. Afanas'ev (2005) +""", +) + +entry( + index = 4, + label = "Me/MecychexOOH + Me/MecychexOOH <=> Me/MecychexOOrad + Me/MecychexOrad + H2O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.512e8, 'm^3/(mol*s)'), n=0.0, Ea=(120, 'kJ/mol'), T0=(1, 'K')), + rank = 6, + shortDesc = u"""Experimental rate at 333-353 K in benzene solvent""", + longDesc = +u""" +Experimental rate at 333-353 K in benzene solvent + +Rank set to 6 because it is unclear how much the rate in the solvent +differs from the gas-phase rate! + +AV Tobolsky, RE Mesrobian, Organic Peroxides: Their Chemistry, Decomposition and Role in Polymerization. +New York: Interscience, 1954. +Can also be found in "Oxidation and Antioxidants in Organic Chemistry and Biology" +by Evgeny T. Denisov and Igor B. Afanas'ev (2005) +""", +) diff --git a/input/kinetics/families/recommended.py b/input/kinetics/families/recommended.py index ff2329ef5d..62cca0b723 100644 --- a/input/kinetics/families/recommended.py +++ b/input/kinetics/families/recommended.py @@ -28,6 +28,7 @@ 'Disproportionation':True, 'Peroxyl_Disproportionation':False, 'Peroxyl_Termination':False, +'Bimolec_Hydroperoxide_Decomposition':False, 'HO2_Elimination_from_PeroxyRadical':True, 'H_Abstraction':True, 'Intra_Retro_Diels_alder_bicyclic':True, From 19361424b7086794210ceeb3c60f187d445a650e Mon Sep 17 00:00:00 2001 From: cgrambow Date: Thu, 18 Jan 2018 12:48:01 -0500 Subject: [PATCH 181/203] Add Baeyer-Villiger kinetics families The Baeyer-Villiger reaction occurs in two steps. The first step is typically catalyzed by an acid, so there is only one family for the first step. The second step is usually uncatalyzed if it occurs with a peroxy acid, but has to be catalyzed if it occurs with a pure hydroperoxide. --- .../Baeyer-Villiger_step1_cat/groups.py | 105 +++++++++++ .../Baeyer-Villiger_step1_cat/rules.py | 8 + .../training/dictionary.txt | 164 ++++++++++++++++++ .../training/reactions.py | 61 +++++++ .../families/Baeyer-Villiger_step2/groups.py | 72 ++++++++ .../families/Baeyer-Villiger_step2/rules.py | 8 + .../training/dictionary.txt | 91 ++++++++++ .../training/reactions.py | 35 ++++ .../Baeyer-Villiger_step2_cat/groups.py | 107 ++++++++++++ .../Baeyer-Villiger_step2_cat/rules.py | 8 + .../training/dictionary.txt | 105 +++++++++++ .../training/reactions.py | 35 ++++ input/kinetics/families/recommended.py | 3 + 13 files changed, 802 insertions(+) create mode 100644 input/kinetics/families/Baeyer-Villiger_step1_cat/groups.py create mode 100644 input/kinetics/families/Baeyer-Villiger_step1_cat/rules.py create mode 100644 input/kinetics/families/Baeyer-Villiger_step1_cat/training/dictionary.txt create mode 100644 input/kinetics/families/Baeyer-Villiger_step1_cat/training/reactions.py create mode 100755 input/kinetics/families/Baeyer-Villiger_step2/groups.py create mode 100755 input/kinetics/families/Baeyer-Villiger_step2/rules.py create mode 100755 input/kinetics/families/Baeyer-Villiger_step2/training/dictionary.txt create mode 100755 input/kinetics/families/Baeyer-Villiger_step2/training/reactions.py create mode 100644 input/kinetics/families/Baeyer-Villiger_step2_cat/groups.py create mode 100644 input/kinetics/families/Baeyer-Villiger_step2_cat/rules.py create mode 100644 input/kinetics/families/Baeyer-Villiger_step2_cat/training/dictionary.txt create mode 100644 input/kinetics/families/Baeyer-Villiger_step2_cat/training/reactions.py diff --git a/input/kinetics/families/Baeyer-Villiger_step1_cat/groups.py b/input/kinetics/families/Baeyer-Villiger_step1_cat/groups.py new file mode 100644 index 0000000000..f78560b8ac --- /dev/null +++ b/input/kinetics/families/Baeyer-Villiger_step1_cat/groups.py @@ -0,0 +1,105 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Baeyer-Villiger_step1_cat/groups" +shortDesc = u"" +longDesc = u""" + +""" + +template(reactants=["ketone", "hydroperoxide", "acid"], products=["criegee", "acid2"], ownReverse=False) + +reverse = "none" + +recipe(actions=[ + ['BREAK_BOND', '*3', 1, '*4'], + ['BREAK_BOND', '*7', 1, '*8'], + ['CHANGE_BOND', '*1', -1, '*2'], + ['CHANGE_BOND', '*5', -1, '*6'], + ['CHANGE_BOND', '*5', 1, '*7'], + ['FORM_BOND', '*1', 1, '*3'], + ['FORM_BOND', '*2', 1, '*8'], + ['FORM_BOND', '*4', 1, '*6'] +]) + +entry( + index = 1, + label = "ketone", + group = +""" +1 *1 C u0 {2,D} {3,S} {4,S} +2 *2 O u0 {1,D} +3 [C,H] u0 {1,S} +4 [C,H] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 2, + label = "hydroperoxide", + group = +""" +1 R u0 {2,S} +2 O u0 {1,S} {3,S} +3 *3 O u0 {2,S} {4,S} +4 *4 H u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 3, + label = "acid", + group = +""" +1 R u0 {2,S} +2 *5 C u0 {1,S} {3,D} {4,S} +3 *6 O u0 {2,D} +4 *7 O u0 {2,S} {5,S} +5 *8 H u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 4, + label = "6_membered_ring", + group = +""" +1 *1 C u0 {2,D} {4,S} {8,S} +2 *2 O u0 {1,D} +4 C u0 {1,S} {5,[S,D,T,B]} +5 R!H u0 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 R!H u0 {5,[S,D,T,B]} {7,[S,D,T,B]} +7 R!H u0 {6,[S,D,T,B]} {8,[S,D,T,B]} +8 C u0 {1,S} {7,[S,D,T,B]} +""", + kinetics = None, +) + +entry( + index = 5, + label = "peracid", + group = +""" +1 R u0 {2,S} +2 C u0 {1,S} {3,D} {4,S} +3 O u0 {2,D} +4 O u0 {2,S} {5,S} +5 *3 O u0 {4,S} {6,S} +6 *4 H u0 {5,S} +""", + kinetics = None, +) + +tree( +""" +L1: ketone + L2: 6_membered_ring +L1: hydroperoxide + L2: peracid +L1: acid +""" +) + diff --git a/input/kinetics/families/Baeyer-Villiger_step1_cat/rules.py b/input/kinetics/families/Baeyer-Villiger_step1_cat/rules.py new file mode 100644 index 0000000000..1c13551784 --- /dev/null +++ b/input/kinetics/families/Baeyer-Villiger_step1_cat/rules.py @@ -0,0 +1,8 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Baeyer-Villiger_step1_cat/rules" +shortDesc = u"" +longDesc = u""" + +""" diff --git a/input/kinetics/families/Baeyer-Villiger_step1_cat/training/dictionary.txt b/input/kinetics/families/Baeyer-Villiger_step1_cat/training/dictionary.txt new file mode 100644 index 0000000000..c83f3df4ee --- /dev/null +++ b/input/kinetics/families/Baeyer-Villiger_step1_cat/training/dictionary.txt @@ -0,0 +1,164 @@ +acetone +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {4,S} +3 *2 O u0 p2 c0 {2,D} +4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +cyclohexanone +1 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +4 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +5 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} +6 *1 C u0 p0 c0 {1,S} {5,S} {7,D} +7 *2 O u0 p2 c0 {6,D} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} + +peracetic_acid +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 O u0 p2 c0 {2,D} +4 O u0 p2 c0 {2,S} {5,S} +5 *3 O u0 p2 c0 {4,S} {9,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 *4 H u0 p0 c0 {5,S} + +methylhydroperoxide +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 O u0 p2 c0 {1,S} {3,S} +3 *3 O u0 p2 c0 {2,S} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *4 H u0 p0 c0 {3,S} + +acetic_acid1 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *5 C u0 p0 c0 {1,S} {3,D} {4,S} +3 *6 O u0 p2 c0 {2,D} +4 *7 O u0 p2 c0 {2,S} {8,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 *8 H u0 p0 c0 {4,S} + +acetic_acid2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *5 C u0 p0 c0 {1,S} {3,D} {4,S} +3 *7 O u0 p2 c0 {2,D} +4 *6 O u0 p2 c0 {2,S} {8,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 *4 H u0 p0 c0 {4,S} + +acetone_peracetic_criegee +1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 O u0 p2 c0 {2,D} +4 O u0 p2 c0 {2,S} {5,S} +5 *2 O u0 p2 c0 {4,S} {6,S} +6 *1 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +7 *3 O u0 p2 c0 {6,S} {13,S} +8 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +9 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 *8 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} + +cyclohexanone_peracetic_criegee +1 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 O u0 p2 c0 {2,D} +4 O u0 p2 c0 {2,S} {5,S} +5 *3 O u0 p2 c0 {4,S} {6,S} +6 *1 C u0 p0 c0 {5,S} {7,S} {8,S} {12,S} +7 *2 O u0 p2 c0 {6,S} {16,S} +8 C u0 p0 c0 {6,S} {9,S} {17,S} {18,S} +9 C u0 p0 c0 {8,S} {10,S} {19,S} {20,S} +10 C u0 p0 c0 {9,S} {11,S} {21,S} {22,S} +11 C u0 p0 c0 {10,S} {12,S} {23,S} {24,S} +12 C u0 p0 c0 {6,S} {11,S} {25,S} {26,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 *8 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {12,S} + +acetone_methyl_criegee +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 O u0 p2 c0 {1,S} {3,S} +3 *3 O u0 p2 c0 {2,S} {4,S} +4 *1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +5 *2 O u0 p2 c0 {4,S} {11,S} +6 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +7 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 *8 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} + +cyclohexanone_methyl_criegee +1 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +2 O u0 p2 c0 {1,S} {3,S} +3 *3 O u0 p2 c0 {2,S} {4,S} +4 *1 C u0 p0 c0 {3,S} {5,S} {6,S} {10,S} +5 *2 O u0 p2 c0 {4,S} {14,S} +6 C u0 p0 c0 {4,S} {7,S} {15,S} {16,S} +7 C u0 p0 c0 {6,S} {8,S} {17,S} {18,S} +8 C u0 p0 c0 {7,S} {9,S} {19,S} {20,S} +9 C u0 p0 c0 {8,S} {10,S} {21,S} {22,S} +10 C u0 p0 c0 {4,S} {9,S} {23,S} {24,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 *8 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {10,S} diff --git a/input/kinetics/families/Baeyer-Villiger_step1_cat/training/reactions.py b/input/kinetics/families/Baeyer-Villiger_step1_cat/training/reactions.py new file mode 100644 index 0000000000..9dc414a637 --- /dev/null +++ b/input/kinetics/families/Baeyer-Villiger_step1_cat/training/reactions.py @@ -0,0 +1,61 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Baeyer-Villiger_step1_cat/training" +shortDesc = u"Kinetics used to train group additivity values" +longDesc = u""" +Put kinetic parameters for reactions to use as a training set for fitting +group additivity values in this file. +""" + +entry( + index = 1, + label = "acetone + peracetic_acid + acetic_acid1 <=> acetone_peracetic_criegee + acetic_acid2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.07543e-11, 'cm^6/(mol^2*s)'), n=5.47295, Ea=(-38.5379, 'kJ/mol'), T0=(1, 'K')), + rank = 6, + shortDesc = u"""CBS-QB3 calculation without HR""", + longDesc = +u""" +CBS-QB3 calculation without HR fitted over range from 300-600 K +""", +) + +entry( + index = 2, + label = "cyclohexanone + peracetic_acid + acetic_acid1 <=> cyclohexanone_peracetic_criegee + acetic_acid2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.32822e-11, 'cm^6/(mol^2*s)'), n=5.49341, Ea=(-44.5298, 'kJ/mol'), T0=(1, 'K')), + rank = 6, + shortDesc = u"""CBS-QB3 calculation without HR""", + longDesc = +u""" +CBS-QB3 calculation without HR fitted over range from 300-600 K +""", +) + +entry( + index = 3, + label = "acetone + methylhydroperoxide + acetic_acid1 <=> acetone_methyl_criegee + acetic_acid2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.6104e-09, 'cm^6/(mol^2*s)'), n=4.30497, Ea=(-30.1492, 'kJ/mol'), T0=(1, 'K')), + rank = 6, + shortDesc = u"""CBS-QB3 calculation without HR""", + longDesc = +u""" +CBS-QB3 calculation without HR fitted over range from 300-600 K +""", +) + +entry( + index = 4, + label = "cyclohexanone + methylhydroperoxide + acetic_acid1 <=> cyclohexanone_methyl_criegee + acetic_acid2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.58493e-09, 'cm^6/(mol^2*s)'), n=4.34471, Ea=(-35.857, 'kJ/mol'), T0=(1, 'K')), + rank = 6, + shortDesc = u"""CBS-QB3 calculation without HR""", + longDesc = +u""" +CBS-QB3 calculation without HR fitted over range from 300-600 K +""", +) diff --git a/input/kinetics/families/Baeyer-Villiger_step2/groups.py b/input/kinetics/families/Baeyer-Villiger_step2/groups.py new file mode 100755 index 0000000000..739d360fbb --- /dev/null +++ b/input/kinetics/families/Baeyer-Villiger_step2/groups.py @@ -0,0 +1,72 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Baeyer-Villiger_step2/groups" +shortDesc = u"" +longDesc = u""" + +""" + +template(reactants=["criegee"], products=["ester", "acid"], ownReverse=False) + +reverse = "none" + +recipe(actions=[ + ['BREAK_BOND', '*1', 1, '*2'], + ['BREAK_BOND', '*3', 1, '*4'], + ['BREAK_BOND', '*5', 1, '*6'], + ['CHANGE_BOND', '*1', 1, '*3'], + ['CHANGE_BOND', '*6', 1, '*7'], + ['CHANGE_BOND', '*7', -1, '*8'], + ['FORM_BOND', '*2', 1, '*5'], + ['FORM_BOND', '*4', 1, '*8'], +]) + +entry( + index = 1, + label = "criegee", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 [C,H] u0 {1,S} +3 [C,H] u0 {1,S} +4 *3 O u0 {1,S} {10,S} +5 *5 O u0 {1,S} {6,S} +6 *6 O u0 {5,S} {7,S} +7 *7 C u0 {6,S} {8,D} {9,S} +8 *8 O u0 {7,D} +9 R u0 {7,S} +10 *4 H u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 2, + label = "6_membered_ring", + group = +""" +1 *1 C u0 {2,S} {3,S} {7,S} {8,S} +2 *2 [C,H] u0 {1,S} {4,[S,D,T,B]} +3 [C,H] u0 {1,S} {6,[S,D,T,B]} +4 R!H u0 {2,[S,D,T,B]} {5,[S,D,T,B]} +5 R!H u0 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 R!H u0 {3,[S,D,T,B]} {5,[S,D,T,B]} +7 *3 O u0 {1,S} {13,S} +8 *5 O u0 {1,S} {9,S} +9 *6 O u0 {8,S} {10,S} +10 *7 C u0 {9,S} {11,D} {12,S} +11 *8 O u0 {10,D} +12 R u0 {10,S} +13 *4 H u0 {7,S} +""", + kinetics = None, +) + +tree( +""" +L1: criegee + L2: 6_membered_ring +""" +) + diff --git a/input/kinetics/families/Baeyer-Villiger_step2/rules.py b/input/kinetics/families/Baeyer-Villiger_step2/rules.py new file mode 100755 index 0000000000..7b4b413e83 --- /dev/null +++ b/input/kinetics/families/Baeyer-Villiger_step2/rules.py @@ -0,0 +1,8 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Baeyer-Villiger_step2/rules" +shortDesc = u"" +longDesc = u""" + +""" diff --git a/input/kinetics/families/Baeyer-Villiger_step2/training/dictionary.txt b/input/kinetics/families/Baeyer-Villiger_step2/training/dictionary.txt new file mode 100755 index 0000000000..227b5081d4 --- /dev/null +++ b/input/kinetics/families/Baeyer-Villiger_step2/training/dictionary.txt @@ -0,0 +1,91 @@ +acetone_peracetic_criegee +1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +2 *7 C u0 p0 c0 {1,S} {3,D} {4,S} +3 *8 O u0 p2 c0 {2,D} +4 *6 O u0 p2 c0 {2,S} {5,S} +5 *5 O u0 p2 c0 {4,S} {6,S} +6 *1 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +7 *3 O u0 p2 c0 {6,S} {13,S} +8 *2 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +9 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 *4 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} + +cyclohexanone_peracetic_criegee +1 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +2 *7 C u0 p0 c0 {1,S} {3,D} {4,S} +3 *8 O u0 p2 c0 {2,D} +4 *6 O u0 p2 c0 {2,S} {5,S} +5 *5 O u0 p2 c0 {4,S} {6,S} +6 *1 C u0 p0 c0 {5,S} {7,S} {8,S} {12,S} +7 *3 O u0 p2 c0 {6,S} {16,S} +8 *2 C u0 p0 c0 {6,S} {9,S} {17,S} {18,S} +9 C u0 p0 c0 {8,S} {10,S} {19,S} {20,S} +10 C u0 p0 c0 {9,S} {11,S} {21,S} {22,S} +11 C u0 p0 c0 {10,S} {12,S} {23,S} {24,S} +12 C u0 p0 c0 {6,S} {11,S} {25,S} {26,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {1,S} +16 *4 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {12,S} +26 H u0 p0 c0 {12,S} + +methyl_acetate +1 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *5 O u0 p2 c0 {1,S} {3,S} +3 *1 C u0 p0 c0 {2,S} {4,D} {5,S} +4 *3 O u0 p2 c0 {3,D} +5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +caprolactone +1 *1 C u0 p0 c0 {2,D} {3,S} {8,S} +2 *3 O u0 p2 c0 {1,D} +3 *5 O u0 p2 c0 {1,S} {4,S} +4 *2 C u0 p0 c0 {3,S} {5,S} {9,S} {10,S} +5 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} +6 C u0 p0 c0 {5,S} {7,S} {13,S} {14,S} +7 C u0 p0 c0 {6,S} {8,S} {15,S} {16,S} +8 C u0 p0 c0 {1,S} {7,S} {17,S} {18,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} + +acetic_acid +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *7 C u0 p0 c0 {1,S} {3,D} {4,S} +3 *6 O u0 p2 c0 {2,D} +4 *8 O u0 p2 c0 {2,S} {8,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 *4 H u0 p0 c0 {4,S} diff --git a/input/kinetics/families/Baeyer-Villiger_step2/training/reactions.py b/input/kinetics/families/Baeyer-Villiger_step2/training/reactions.py new file mode 100755 index 0000000000..a6ea640f72 --- /dev/null +++ b/input/kinetics/families/Baeyer-Villiger_step2/training/reactions.py @@ -0,0 +1,35 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Baeyer-Villiger_step2/training" +shortDesc = u"Kinetics used to train group additivity values" +longDesc = u""" +Put kinetic parameters for reactions to use as a training set for fitting +group additivity values in this file. +""" + +entry( + index = 1, + label = "acetone_peracetic_criegee <=> methyl_acetate + acetic_acid", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.69425e11, 's^-1'), n=0.82328, Ea=(126.358, 'kJ/mol'), T0=(1, 'K')), + rank = 6, + shortDesc = u"""CBS-QB3 calculation without HR""", + longDesc = +u""" +CBS-QB3 calculation without HR fitted over range from 300-600 K with Eckart tunneling +""", +) + +entry( + index = 2, + label = "cyclohexanone_peracetic_criegee <=> caprolactone + acetic_acid", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.52064e+11, 's^-1'), n=0.572241, Ea=(93.6294, 'kJ/mol'), T0=(1, 'K')), + rank = 6, + shortDesc = u"""CBS-QB3 calculation without HR""", + longDesc = +u""" +CBS-QB3 calculation without HR fitted over range from 300-600 K with Eckart tunneling +""", +) diff --git a/input/kinetics/families/Baeyer-Villiger_step2_cat/groups.py b/input/kinetics/families/Baeyer-Villiger_step2_cat/groups.py new file mode 100644 index 0000000000..f6ac8af4c2 --- /dev/null +++ b/input/kinetics/families/Baeyer-Villiger_step2_cat/groups.py @@ -0,0 +1,107 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Baeyer-Villiger_step2_cat/groups" +shortDesc = u"" +longDesc = u""" + +""" + +template(reactants=["criegee", "acid"], products=["ester", "alcohol", "acid2"], ownReverse=False) + +reverse = "none" + +recipe(actions=[ + ['BREAK_BOND', '*1', 1, '*2'], + ['BREAK_BOND', '*3', 1, '*4'], + ['BREAK_BOND', '*5', 1, '*6'], + ['BREAK_BOND', '*9', 1, '*10'], + ['CHANGE_BOND', '*1', 1, '*3'], + ['CHANGE_BOND', '*7', -1, '*8'], + ['CHANGE_BOND', '*7', 1, '*9'], + ['FORM_BOND', '*2', 1, '*5'], + ['FORM_BOND', '*4', 1, '*8'], + ['FORM_BOND', '*6', 1, '*10'], +]) + +entry( + index = 1, + label = "criegee", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 [C,H] u0 {1,S} +3 [C,H] u0 {1,S} +4 *3 O u0 {1,S} {8,S} +5 *5 O u0 {1,S} {6,S} +6 *6 O u0 {5,S} {7,S} +7 R u0 {6,S} +8 *4 H u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 2, + label = "acid", + group = +""" +1 R u0 {2,S} +2 *7 C u0 {1,S} {3,D} {4,S} +3 *8 O u0 {2,D} +4 *9 O u0 {2,S} {5,S} +5 *10 H u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 3, + label = "6_membered_ring", + group = +""" +1 *1 C u0 {2,S} {3,S} {7,S} {8,S} +2 *2 [C,H] u0 {1,S} {4,[S,D,T,B]} +3 [C,H] u0 {1,S} {6,[S,D,T,B]} +4 R!H u0 {2,[S,D,T,B]} {5,[S,D,T,B]} +5 R!H u0 {4,[S,D,T,B]} {6,[S,D,T,B]} +6 R!H u0 {3,[S,D,T,B]} {5,[S,D,T,B]} +7 *3 O u0 {1,S} {11,S} +8 *5 O u0 {1,S} {9,S} +9 *6 O u0 {8,S} {10,S} +10 R u0 {9,S} +11 *4 H u0 {7,S} +""", + kinetics = None, +) + +tree( +""" +L1: criegee + L2: 6_membered_ring +L1: acid +""" +) + +forbidden( + label = "peracid_criegee", + group = +""" +1 *1 C u0 {2,S} {3,S} {4,S} {5,S} +2 *2 [C,H] u0 {1,S} +3 [C,H] u0 {1,S} +4 *3 O u0 {1,S} {10,S} +5 *5 O u0 {1,S} {6,S} +6 *6 O u0 {5,S} {7,S} +7 C u0 {6,S} {8,D} {9,S} +8 O u0 {7,D} +9 R u0 {7,S} +10 *4 H u0 {4,S} +""", + shortDesc = u"""""", + longDesc = +u""" +This structure should react via Baeyer-Villiger_step2 +""", +) + diff --git a/input/kinetics/families/Baeyer-Villiger_step2_cat/rules.py b/input/kinetics/families/Baeyer-Villiger_step2_cat/rules.py new file mode 100644 index 0000000000..10fa66ecb9 --- /dev/null +++ b/input/kinetics/families/Baeyer-Villiger_step2_cat/rules.py @@ -0,0 +1,8 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Baeyer-Villiger_step2_cat/rules" +shortDesc = u"" +longDesc = u""" + +""" diff --git a/input/kinetics/families/Baeyer-Villiger_step2_cat/training/dictionary.txt b/input/kinetics/families/Baeyer-Villiger_step2_cat/training/dictionary.txt new file mode 100644 index 0000000000..fc85f0aca2 --- /dev/null +++ b/input/kinetics/families/Baeyer-Villiger_step2_cat/training/dictionary.txt @@ -0,0 +1,105 @@ +acetone_methyl_criegee +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 *6 O u0 p2 c0 {1,S} {3,S} +3 *5 O u0 p2 c0 {2,S} {4,S} +4 *1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +5 *3 O u0 p2 c0 {4,S} {11,S} +6 *2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +7 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 *4 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} + +cyclohexanone_methyl_criegee +1 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +2 *6 O u0 p2 c0 {1,S} {3,S} +3 *5 O u0 p2 c0 {2,S} {4,S} +4 *1 C u0 p0 c0 {3,S} {5,S} {6,S} {10,S} +5 *3 O u0 p2 c0 {4,S} {14,S} +6 *2 C u0 p0 c0 {4,S} {7,S} {15,S} {16,S} +7 C u0 p0 c0 {6,S} {8,S} {17,S} {18,S} +8 C u0 p0 c0 {7,S} {9,S} {19,S} {20,S} +9 C u0 p0 c0 {8,S} {10,S} {21,S} {22,S} +10 C u0 p0 c0 {4,S} {9,S} {23,S} {24,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 *4 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {10,S} + +acetic_acid1 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *7 C u0 p0 c0 {1,S} {3,D} {4,S} +3 *8 O u0 p2 c0 {2,D} +4 *9 O u0 p2 c0 {2,S} {8,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 *10 H u0 p0 c0 {4,S} + +acetic_acid2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *7 C u0 p0 c0 {1,S} {3,D} {4,S} +3 *9 O u0 p2 c0 {2,D} +4 *8 O u0 p2 c0 {2,S} {8,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 *4 H u0 p0 c0 {4,S} + +methyl_acetate +1 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *5 O u0 p2 c0 {1,S} {3,S} +3 *1 C u0 p0 c0 {2,S} {4,D} {5,S} +4 *3 O u0 p2 c0 {3,D} +5 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +caprolactone +1 *1 C u0 p0 c0 {2,D} {3,S} {8,S} +2 *3 O u0 p2 c0 {1,D} +3 *5 O u0 p2 c0 {1,S} {4,S} +4 *2 C u0 p0 c0 {3,S} {5,S} {9,S} {10,S} +5 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} +6 C u0 p0 c0 {5,S} {7,S} {13,S} {14,S} +7 C u0 p0 c0 {6,S} {8,S} {15,S} {16,S} +8 C u0 p0 c0 {1,S} {7,S} {17,S} {18,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} + +methanol +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *6 O u0 p2 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *10 H u0 p0 c0 {2,S} diff --git a/input/kinetics/families/Baeyer-Villiger_step2_cat/training/reactions.py b/input/kinetics/families/Baeyer-Villiger_step2_cat/training/reactions.py new file mode 100644 index 0000000000..4ed8fbd4c2 --- /dev/null +++ b/input/kinetics/families/Baeyer-Villiger_step2_cat/training/reactions.py @@ -0,0 +1,35 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Baeyer-Villiger_step2_cat/training" +shortDesc = u"Kinetics used to train group additivity values" +longDesc = u""" +Put kinetic parameters for reactions to use as a training set for fitting +group additivity values in this file. +""" + +entry( + index = 1, + label = "acetone_methyl_criegee + acetic_acid1 <=> methyl_acetate + methanol + acetic_acid2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.40212, 'cm^3/(mol*s)'), n=3.34273, Ea=(99.7987, 'kJ/mol'), T0=(1, 'K')), + rank = 6, + shortDesc = u"""CBS-QB3 calculation without HR""", + longDesc = +u""" +CBS-QB3 calculation without HR fitted over range from 300-600 K with Eckart tunneling +""", +) + +entry( + index = 2, + label = "cyclohexanone_methyl_criegee + acetic_acid1 <=> caprolactone + methanol + acetic_acid2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00474858, 'cm^3/(mol*s)'), n=4.24247, Ea=(83.3223, 'kJ/mol'), T0=(1, 'K')), + rank = 6, + shortDesc = u"""CBS-QB3 calculation without HR""", + longDesc = +u""" +CBS-QB3 calculation without HR fitted over range from 300-600 K with Eckart tunneling +""", +) diff --git a/input/kinetics/families/recommended.py b/input/kinetics/families/recommended.py index 62cca0b723..2ecbde1a9e 100644 --- a/input/kinetics/families/recommended.py +++ b/input/kinetics/families/recommended.py @@ -41,6 +41,9 @@ 'Korcek_step1':False, 'Korcek_step1_cat':False, 'Korcek_step2':False, +'Baeyer-Villiger_step1_cat':False, +'Baeyer-Villiger_step2':False, +'Baeyer-Villiger_step2_cat':False, 'R_Addition_COm':True, 'R_Addition_CSm':False, 'R_Addition_MultipleBond':True, From 006f2f4781e07c420a3dd2a639aa030dcc0ac380 Mon Sep 17 00:00:00 2001 From: Colin Grambow Date: Thu, 5 Apr 2018 15:14:19 -0400 Subject: [PATCH 182/203] Update reaction families drawings --- families/rmg_reaction_families.cdx | Bin 147238 -> 184249 bytes families/rmg_reaction_families.pdf | Bin 64522 -> 117311 bytes 2 files changed, 0 insertions(+), 0 deletions(-) diff --git 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zuj4TNK4<<47e{NKr?9cZ{)EdA?mouF-@WPGzT}~|R8OEg6y{4@BvoaLatazP8I>0e z%2~C=RZR-9c_}!9wE{ZEJtL37K!iww_p+;culb0{FtmDHnw>DRW=13KNbz3_sq)pc zt!`TmdxdPSs2PW!&~S?*4jIDS*PmY6jbg+JvSEkxaz2y^@X$ToFe zjM548OOPxxy6aruDZ^L(^26(?xh{Epkc{%a*iQjN!j#6ZjH-Ip43L0UFt4J|d>Q6b-NBWGDd+ zKBdXe#vQs1otSvkHf6yqIVsv0WhpC!1#Ekhn;UU;&caU?nYsV_q_|eG;@5uBQ}*3po7D~dEE>A< zpUT}uIbtGDmQZ)yP`fk^qxd3A3>hCX%xvDOTy1Rwj{PY>U(9sQ2 z*>nH5e0JSqnsO@~lC^zk)G-D+GMP~K{{J_4iu-d#_EHQui5k?4ch zyAT0wwuh$e(zAFbC4V8SlC#Gm+25G@qW0%3V=;XooL23ECpw)L=M5fFq3 zq6=FAxhz5~aA7{EAY9;qQpds%f%1bP!eD*@5L7?}^3On*}YxC&1%8T9BEm303a5Fc>BwE;n6>@*{{nDFrl0bCBhko@8+Y%L_>ssQAZ)2~w7B z48IAA`hRa4&HakWU;Bl%z^vM>Rdw6L@sOhG~nE-#D_hRHz%p#lQ32tn9GIFw%wDgc)e zl7}N6Fslhz+1chb3qRuFWoiHKqY@SZYrlT&!6E?t&#aEUpEZjB1gz`pVhuLXwzdK5 z8$nt4S)eKU05UBMOpd`dOJY^xI1;IlW9~#VVbU#?%OV$`pENI|nLx?q7_(lzyG6{2 zWx&jtcKE#^%aJiTn%WL88yqzn7jA}4K^!L)vL~5AL~e$`Lr$vwpL3>+1Bi&BP#6gz L5Gb#qKtlLG8&=2f From f96af4d47a7027c688f4e7c00e9309df35eeb5d3 Mon Sep 17 00:00:00 2001 From: Colin Grambow Date: Tue, 26 Jun 2018 18:16:16 -0400 Subject: [PATCH 183/203] Use new syntax for recommended families Make a default set containing all families that were set to True in the previous recommended_families dictionary and make a new set, liquid_peroxide, containing peroxide chemistry families that are likely relevant in liquid-phase hydrocarbon oxidation systems. --- input/kinetics/families/recommended.py | 142 ++++++++++++------------- 1 file changed, 71 insertions(+), 71 deletions(-) diff --git a/input/kinetics/families/recommended.py b/input/kinetics/families/recommended.py index 2ecbde1a9e..ba9ac58396 100644 --- a/input/kinetics/families/recommended.py +++ b/input/kinetics/families/recommended.py @@ -1,73 +1,73 @@ -# This file contains a dictionary of kinetics families. The families -# set to `True` are recommended by RMG and turned on by default by setting -# kineticsFamilies = 'default' in the RMG input file. Families set to `False` -# are not turned on by default because the family is severely lacking in data. -# These families should only be turned on with caution. +# This file contains multiple sets of suggested kinetics families for various +# systems of interest. They can be used by including the name of a set in the +# kineticsFamilies part of the input file. Multiple sets can be specified at +# the same time, and the union of them will be loaded. These sets can also be +# specified along with individual families. Custom sets can be easily defined +# in this file and immediately used in input files without any additional +# changes. -recommendedFamilies = { -'1+2_Cycloaddition':True, -'1,2-Birad_to_alkene':True, -'1,2_Insertion_CO':True, -'1,2_Insertion_carbene':True, -'1,2_shiftS':True, -'1,3_Insertion_CO2':True, -'1,3_Insertion_ROR':True, -'1,3_Insertion_RSR':True, -'1,4_Cyclic_birad_scission':True, -'1,4_Linear_birad_scission':True, -'2+2_cycloaddition_CCO':True, -'2+2_cycloaddition_CO':True, -'2+2_cycloaddition_CS':True, -'2+2_cycloaddition_Cd':True, -'Birad_recombination':True, -'CO_Disproportionation':True, -'Birad_R_Recombination':True, -'Cyclic_Ether_Formation':True, -'Cyclic_Thioether_Formation':True, -'Diels_alder_addition':True, -'Disproportionation':True, -'Peroxyl_Disproportionation':False, -'Peroxyl_Termination':False, -'Bimolec_Hydroperoxide_Decomposition':False, -'HO2_Elimination_from_PeroxyRadical':True, -'H_Abstraction':True, -'Intra_Retro_Diels_alder_bicyclic':True, -'Intra_Disproportionation':True, -'Intra_RH_Add_Endocyclic':False, -'Intra_RH_Add_Exocyclic':False, -'Intra_R_Add_Endocyclic':True, -'Intra_R_Add_ExoTetCyclic':False, -'Intra_R_Add_Exocyclic':True, -'Korcek_step1':False, -'Korcek_step1_cat':False, -'Korcek_step2':False, -'Baeyer-Villiger_step1_cat':False, -'Baeyer-Villiger_step2':False, -'Baeyer-Villiger_step2_cat':False, -'R_Addition_COm':True, -'R_Addition_CSm':False, -'R_Addition_MultipleBond':True, -'R_Recombination':True, -'SubstitutionS':False, -'Substitution_O':False, -'intra_H_migration':True, -'intra_NO2_ONO_conversion':True, -'intra_OH_migration':True, -'intra_substitutionCS_cyclization':True, -'intra_substitutionCS_isomerization':True, -'intra_substitutionS_cyclization':True, -'intra_substitutionS_isomerization':True, -'ketoenol':True, -'lone_electron_pair_bond':False, -'Singlet_Carbene_Intra_Disproportionation':True, -'Singlet_Val6_to_triplet':True, -'Intra_5_membered_conjugated_C=C_C=C_addition':True, -'Intra_Diels_alder_monocyclic':True, -'Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH':True, -'Intra_2+2_cycloaddition_Cd':True, -'Intra_ene_reaction':True, -'Cyclopentadiene_scission':True, -'6_membered_central_C-C_shift':True, -'Intra_R_Add_Exo_scission':True, -'1,2_shiftC':True, +default = { + '1+2_Cycloaddition', + '1,2-Birad_to_alkene', + '1,2_Insertion_CO', + '1,2_Insertion_carbene', + '1,2_shiftS', + '1,3_Insertion_CO2', + '1,3_Insertion_ROR', + '1,3_Insertion_RSR', + '1,4_Cyclic_birad_scission', + '1,4_Linear_birad_scission', + '2+2_cycloaddition_CCO', + '2+2_cycloaddition_CO', + '2+2_cycloaddition_CS', + '2+2_cycloaddition_Cd', + 'Birad_recombination', + 'CO_Disproportionation', + 'Birad_R_Recombination', + 'Cyclic_Ether_Formation', + 'Cyclic_Thioether_Formation', + 'Diels_alder_addition', + 'Disproportionation', + 'HO2_Elimination_from_PeroxyRadical', + 'H_Abstraction', + 'Intra_Retro_Diels_alder_bicyclic', + 'Intra_Disproportionation', + 'Intra_R_Add_Endocyclic', + 'Intra_R_Add_Exocyclic', + 'R_Addition_COm', + 'R_Addition_MultipleBond', + 'R_Recombination', + 'intra_H_migration', + 'intra_NO2_ONO_conversion', + 'intra_OH_migration', + 'intra_substitutionCS_cyclization', + 'intra_substitutionCS_isomerization', + 'intra_substitutionS_cyclization', + 'intra_substitutionS_isomerization', + 'ketoenol', + 'Singlet_Carbene_Intra_Disproportionation', + 'Singlet_Val6_to_triplet', + 'Intra_5_membered_conjugated_C=C_C=C_addition', + 'Intra_Diels_alder_monocyclic', + 'Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH', + 'Intra_2+2_cycloaddition_Cd', + 'Intra_ene_reaction', + 'Cyclopentadiene_scission', + '6_membered_central_C-C_shift', + 'Intra_R_Add_Exo_scission', + '1,2_shiftC', +} + +# Peroxide chemistry families that are likely relevant in liquid-phase +# hydrocarbon oxidation systems +liquid_peroxide = { + 'Peroxyl_Disproportionation', + 'Peroxyl_Termination', + 'Bimolec_Hydroperoxide_Decomposition', + 'Korcek_step1', + 'Korcek_step1_cat', + 'Korcek_step2', + 'Baeyer-Villiger_step1_cat', + 'Baeyer-Villiger_step2', + 'Baeyer-Villiger_step2_cat', } From 961f0f686160e98de8bea8497136c34606a31f3b Mon Sep 17 00:00:00 2001 From: alongd Date: Mon, 2 Jul 2018 16:29:26 -0400 Subject: [PATCH 184/203] Corrected shapeIndices in NOx2018 transport library --- input/transport/libraries/NOx2018.py | 28 ++++++++++++++-------------- 1 file changed, 14 insertions(+), 14 deletions(-) diff --git a/input/transport/libraries/NOx2018.py b/input/transport/libraries/NOx2018.py index 0012b596aa..f3a9b24373 100644 --- a/input/transport/libraries/NOx2018.py +++ b/input/transport/libraries/NOx2018.py @@ -187,7 +187,7 @@ 4 H u0 p0 c0 {1,S} """, transport=TransportData( - shapeIndex=1, + shapeIndex=2, epsilon=(209.000, 'K'), sigma=(4.100, 'angstroms'), dipoleMoment=(0.0, 'De'), @@ -593,7 +593,7 @@ 4 H u0 p0 c0 {2,S} """, transport=TransportData( - shapeIndex=1, + shapeIndex=2, epsilon=(569.000, 'K'), sigma=(3.630, 'angstroms'), dipoleMoment=(0.0, 'De'), @@ -924,7 +924,7 @@ 3 H u0 p0 c0 {1,S} """, transport=TransportData( - shapeIndex=1, + shapeIndex=2, epsilon=(144.000, 'K'), sigma=(3.800, 'angstroms'), dipoleMoment=(0.0, 'De'), @@ -945,7 +945,7 @@ 3 H u0 p0 c0 {1,S} """, transport=TransportData( - shapeIndex=1, + shapeIndex=2, epsilon=(144.000, 'K'), sigma=(3.800, 'angstroms'), dipoleMoment=(0.0, 'De'), @@ -967,7 +967,7 @@ 4 H u0 p0 c0 {1,S} """, transport=TransportData( - shapeIndex=1, + shapeIndex=2, epsilon=(144.000, 'K'), sigma=(3.800, 'angstroms'), dipoleMoment=(0.0, 'De'), @@ -1984,7 +1984,7 @@ 4 H u0 p0 c0 {2,S} """, transport=TransportData( - shapeIndex=1, + shapeIndex=2, epsilon=(422.220, 'K'), sigma=(5.329, 'angstroms'), dipoleMoment=(2.0, 'De'), @@ -2006,7 +2006,7 @@ 5 H u0 p0 c0 {3,S} """, transport=TransportData( - shapeIndex=1, + shapeIndex=2, epsilon=(422.220, 'K'), sigma=(5.329, 'angstroms'), dipoleMoment=(2.0, 'De'), @@ -2048,7 +2048,7 @@ 4 H u0 p0 c0 {1,S} """, transport=TransportData( - shapeIndex=1, + shapeIndex=2, epsilon=(569.000, 'K'), sigma=(3.630, 'angstroms'), dipoleMoment=(0.0, 'De'), @@ -2501,7 +2501,7 @@ # 2 F u0 p3 c0 {1,S} # """, # transport = TransportData( -# shapeIndex = 0, +# shapeIndex = 1, # epsilon = (80.000,'K'), # sigma = (2.750,'angstroms'), # dipoleMoment = (0.0,'De'), @@ -2582,7 +2582,7 @@ 2 S u1 p2 c0 {1,S} """, transport=TransportData( - shapeIndex=0, + shapeIndex=1, epsilon=(847.000, 'K'), sigma=(3.900, 'angstroms'), dipoleMoment=(0.0, 'De'), @@ -2712,7 +2712,7 @@ 9 O u0 p2 c0 {3,D} """, transport=TransportData( - shapeIndex=1, + shapeIndex=2, epsilon=(252.000, 'K'), sigma=(4.760, 'angstroms'), dipoleMoment=(0.0, 'De'), @@ -2738,7 +2738,7 @@ 8 O u1 p2 c0 {3,S} """, transport=TransportData( - shapeIndex=1, + shapeIndex=2, epsilon=(252.000, 'K'), sigma=(4.760, 'angstroms'), dipoleMoment=(0.0, 'De'), @@ -2762,7 +2762,7 @@ 6 O u0 p2 c0 {3,D} """, transport=TransportData( - shapeIndex=1, + shapeIndex=2, epsilon=(357.000, 'K'), sigma=(5.180, 'angstroms'), dipoleMoment=(0.0, 'De'), @@ -3617,7 +3617,7 @@ 5 H u0 p0 c0 {2,S} """, transport=TransportData( - shapeIndex=1, + shapeIndex=2, epsilon=(252.000, 'K'), sigma=(4.760, 'angstroms'), dipoleMoment=(0.0, 'De'), From 3301aed43348f20e6f35e98c4651ecda1f2ba625 Mon Sep 17 00:00:00 2001 From: alongd Date: Mon, 11 Jun 2018 16:23:12 -0400 Subject: [PATCH 185/203] Commented out Sa + Sa <=> S2 in Sulfur/DMDS No source is mentioned, and this rate exceeds the collision limit at 1000 K, 1 bar --- .../libraries/Sulfur/DMDS/reactions.py | 26 ++++++++----------- 1 file changed, 11 insertions(+), 15 deletions(-) diff --git a/input/kinetics/libraries/Sulfur/DMDS/reactions.py b/input/kinetics/libraries/Sulfur/DMDS/reactions.py index 73c71fdc82..64eea72527 100644 --- a/input/kinetics/libraries/Sulfur/DMDS/reactions.py +++ b/input/kinetics/libraries/Sulfur/DMDS/reactions.py @@ -17,10 +17,6 @@ originally from Leeds methane oxidation mechanism v1.5 http://www.chem.leeds.ac.uk/Combustion/Combustion.html fix bug for O2 + HCO = HO2 + CO 1.52E13 0.00 -7.09, change E into positive, change A into 5.12E13 according to NIST - - - - Ontbinding DMDS """, ) @@ -32,15 +28,15 @@ kinetics = Arrhenius(A=(9960, 'cm^3/(mol*s)'), n=2.7, Ea=(-0.8, 'kcal/mol'), T0=(1, 'K')), ) -entry( - index = 3, - label = "Sa + Sa <=> S2", - degeneracy = 1, - kinetics = Arrhenius( - A = (1.6e+11, 'cm^3/(mol*s)'), - n = 1.3, - Ea = (-0.88, 'kcal/mol'), - T0 = (1, 'K'), - ), -) +# entry( +# index = 3, +# label = "Sa + Sa <=> S2", +# degeneracy = 1, +# kinetics = Arrhenius( +# A = (1.6e+11, 'cm^3/(mol*s)'), +# n = 1.3, +# Ea = (-0.88, 'kcal/mol'), +# T0 = (1, 'K'), +# ), +# ) From 780c759c92ab71d32f9d74c0870b8a6f80c50796 Mon Sep 17 00:00:00 2001 From: alongd Date: Mon, 11 Jun 2018 16:43:35 -0400 Subject: [PATCH 186/203] Fixed HSS + H <=> SH + SH in Sulfur/GlarborgH2S This reaction violated the collision limit. THe rate of the singlet surface was changed according to K. Sendt, M. Jazbec, B.S. Haynes 2002 https://doi.org/10.1016/S1540-7489(02)80297-8 --- .../libraries/Sulfur/GlarborgH2S/reactions.py | 16 ++++++++++++---- 1 file changed, 12 insertions(+), 4 deletions(-) diff --git a/input/kinetics/libraries/Sulfur/GlarborgH2S/reactions.py b/input/kinetics/libraries/Sulfur/GlarborgH2S/reactions.py index 327dac790e..6491d9685c 100644 --- a/input/kinetics/libraries/Sulfur/GlarborgH2S/reactions.py +++ b/input/kinetics/libraries/Sulfur/GlarborgH2S/reactions.py @@ -9,6 +9,8 @@ Y. Song, H. Hashemi, J.M. Christensen, C. Zou, B.S. Haynes, P. Marshall, P. Glarborg International Journal of Chemical Kinetics 49(1), 2017, 37-52 doi: 10.1002/kin.21055 + +Note: The rate of reaction HSS + H <=> SH + SH was changed to avoid violating the collision limit """ entry( @@ -3248,16 +3250,22 @@ T0 = (1, 'K'), ), Arrhenius( - A = (1.6e+18, 'cm^3/(mol*s)'), - n = -0.983, - Ea = (261, 'cal/mol'), + A = (1.1e+13, 'cm^3/(mol*s)'), + n = 0.35, + Ea = (210, 'cal/mol'), T0 = (1, 'K'), ), ], ), longDesc = u""" Sendt K Jazbec M Haynes BS PCI 29:2439-2446 2002 -CR Zhou K Sendt BS Haynes J. Phys. Chem. A 2009, 112, 3239-3247""", +CR Zhou K Sendt BS Haynes J. Phys. Chem. A 2009, 112, 3239-3247 + +* Note: This reaction describes both the singlet and triplet surfaces. +Since the original rate for the singlet surface caused this rate to violate the collision limit, +It was reduced (by alongd) to match the singlet surface rate +reported by K. Sendt, M. Jazbec, B.S. Haynes 2002 https://doi.org/10.1016/S1540-7489(02)80297-8 +(Table 1, R8, comment d)""", ) entry( From 9f3c6a028ef4decb1d84b774cbe9de7b8c111d90 Mon Sep 17 00:00:00 2001 From: alongd Date: Mon, 11 Jun 2018 16:47:14 -0400 Subject: [PATCH 187/203] Commented out SH + NO <=> HSNO in Sulfur/GlarborgNS This reaction violated the collision limit. It is based on two sources at very low T, and there's no justification to the overall reported rate. --- .../libraries/Sulfur/GlarborgNS/reactions.py | 48 +++++++++---------- 1 file changed, 24 insertions(+), 24 deletions(-) diff --git a/input/kinetics/libraries/Sulfur/GlarborgNS/reactions.py b/input/kinetics/libraries/Sulfur/GlarborgNS/reactions.py index 8fdda052e5..1c81346b95 100644 --- a/input/kinetics/libraries/Sulfur/GlarborgNS/reactions.py +++ b/input/kinetics/libraries/Sulfur/GlarborgNS/reactions.py @@ -100,30 +100,30 @@ """, ) -entry( - index = 6, - label = "SH + NO <=> HSNO", - degeneracy = 1, - kinetics = Troe( - arrheniusHigh = Arrhenius(A=(1.6e+13, 's^-1'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), - arrheniusLow = Arrhenius( - A = (1.4e+23, 'cm^3/(mol*s)'), - n = -2.50, - Ea = (-1870, 'cal/mol'), - T0 = (1, 'K'), - ), - alpha = 0.5, - T3 = (1e+30, 'K'), - T1 = (1e-30, 'K'), - T2 = (1e+30, 'K'), - ), - longDesc = -u""" -[263,268] -[263] is https://doi.org/10.5194/acp-4-1461-2004, where the rate is only given at 250-300K -[268] is https://doi.org/10.1063/1.447287, where the rate is only given at 250-445K -""", -) +# entry( +# index = 6, +# label = "SH + NO <=> HSNO", +# degeneracy = 1, +# kinetics = Troe( +# arrheniusHigh = Arrhenius(A=(1.6e+13, 's^-1'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +# arrheniusLow = Arrhenius( +# A = (1.4e+23, 'cm^3/(mol*s)'), +# n = -2.50, +# Ea = (-1870, 'cal/mol'), +# T0 = (1, 'K'), +# ), +# alpha = 0.5, +# T3 = (1e+30, 'K'), +# T1 = (1e-30, 'K'), +# T2 = (1e+30, 'K'), +# ), +# longDesc = +# u""" +# [263,268] +# [263] is https://doi.org/10.5194/acp-4-1461-2004, where the rate is only given at 250-300K +# [268] is https://doi.org/10.1063/1.447287, where the rate is only given at 250-445K +# """, +# ) entry( index = 7, From c26a5155a959435e3df347acfd2285c1c2f263de Mon Sep 17 00:00:00 2001 From: alongd Date: Mon, 11 Jun 2018 16:56:11 -0400 Subject: [PATCH 188/203] Flagged NCN + CN <=> NCNCN in primaryNitrogenLibrary Added the allow_max_rate_violation flag with a comment Removed the elementary_high_p flag, since the rate was calculated for 1 atm only Removed this reaction from the training reactions of R_Rec since it is not high-P limit --- .../libraries/primaryNitrogenLibrary/reactions.py | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py b/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py index dca4db1a44..4d00ca3c39 100644 --- a/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py +++ b/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py @@ -661,15 +661,15 @@ degeneracy = 1, kinetics = Arrhenius(A=(1.010e+09, 'cm^3/(mol*s)'), n=0, Ea=(-34691, 'cal/mol'), T0=(1, 'K'), Tmin=(2000, 'K'), Tmax=(4000, 'K')), - elementary_high_p = True, + allow_max_rate_violation = True, shortDesc = u"""[Lin2000a]""", longDesc = u""" Part of the "Prompt NO, NCN subset" mechanism -See Table 1 on p. 2397 in [Lin2000a] -T range: 2000-4000 K +See Table 1 on p. 2397 Done at the G2M(RCC2)//B3LYP/6-311G(d,p) level of theory -Added as a training reaction to R_Recombination + +Note: This rate exceeds the collision limit at 1000 K, 1 bar! """, ) From b916031b6da176dd665055989d3d1b318f7e034b Mon Sep 17 00:00:00 2001 From: alongd Date: Mon, 11 Jun 2018 16:58:33 -0400 Subject: [PATCH 189/203] Flagged CH3 + NCN <=> CH2NH + CN in primaryNitrogenLibrary --- input/kinetics/libraries/primaryNitrogenLibrary/reactions.py | 3 +++ 1 file changed, 3 insertions(+) diff --git a/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py b/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py index 4d00ca3c39..c84ffc00e7 100644 --- a/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py +++ b/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py @@ -724,12 +724,15 @@ degeneracy = 1, kinetics = Arrhenius(A=(1.378e+7, 'cm^3/(mol*s)'), n=0, Ea=(-49933, 'cal/mol'), T0=(1, 'K'), Tmin=(2000, 'K'), Tmax=(4000, 'K')), shortDesc = u"""[Lin2000a]""", + allow_max_rate_violation = True, longDesc = u""" Part of the "Prompt NO, NCN subset" mechanism See Table 1 on p. 2397 in [Lin2000a] T range: 2000-4000 K Done at the G2M(RCC2)//B3LYP/6-311G(d,p) level of theory + +Note: This rate exceeds the collision limit at 1000 K, 1 bar! """, ) From e3333639829019fe8df0ef23528930eba8b3c1db Mon Sep 17 00:00:00 2001 From: alongd Date: Mon, 11 Jun 2018 20:07:54 -0400 Subject: [PATCH 190/203] Flagged CN + NCO <=> NCN + CO in primaryNitrogenLibrary --- input/kinetics/libraries/primaryNitrogenLibrary/reactions.py | 3 +++ 1 file changed, 3 insertions(+) diff --git a/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py b/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py index c84ffc00e7..ba8090ac11 100644 --- a/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py +++ b/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py @@ -1270,6 +1270,7 @@ index = 61, label = "CN + NCO <=> NCN + CO", degeneracy = 1, + allow_max_rate_violation = True, kinetics = Arrhenius(A=(4.46e+14, 'cm^3/(mol*s)'), n=0.30, Ea=(952, 'cal/mol'), T0=(1, 'K'), Tmin=(1000, 'K'), Tmax=(3000, 'K')), shortDesc = u"""[Lin2009b]""", longDesc = @@ -1282,6 +1283,8 @@ Several levels of theory were used: G2M//B3LYP/6-311+G(d), QCISD(T)/6-311+G(3df)//QCISD/6-311+G(d), CCSD(T)/6-311+G(3df)//CCSD/6-311+G(d), CASPT2(10,10)/6-311+G(d)//CAS(10,10)/6-311+G(d). + +Note: This rate exceeds the collision limit at 1000 K, 1 bar! """, ) From 0147ce70927d4cfccd7a7f5b22ed9026b4f52d6a Mon Sep 17 00:00:00 2001 From: alongd Date: Mon, 11 Jun 2018 20:35:22 -0400 Subject: [PATCH 191/203] Modifications to Lin2014b reactions in primaryNitrogenLibrary Added arrheniusLow (and converted format to Lindemann) for some reactions. Solves an issue with the rate of ONONO2 <=> NO2 + NO2 exceeding the TST limit at 1000 K, 1 bar. Other comments and styling modifications --- .../primaryNitrogenLibrary/reactions.py | 100 ++++++++++-------- 1 file changed, 53 insertions(+), 47 deletions(-) diff --git a/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py b/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py index ba8090ac11..f894bab918 100644 --- a/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py +++ b/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py @@ -1921,15 +1921,16 @@ index = 101, label = "N2H4 <=> NH2 + NH2", degeneracy = 1, - kinetics = Arrhenius(A=(1.57e+21, 's^-1'), n=-1.04, Ea=(66565, 'cal/mol'), T0=(1, 'K'), - Tmin=(700, 'K'), Tmax=(2000, 'K')), + kinetics = Lindemann( + arrheniusHigh = Arrhenius(A=(1.57e+21, 's^-1'), n=-1.04, Ea=(66565, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), + arrheniusLow = Arrhenius(A=(1.96e+52, 'cm^3/(mol*s)'), n=-10.2, Ea=(71677, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K'))), elementary_high_p = True, shortDesc = u"""[Lin2014b]""", longDesc = u""" Part of the "N2H4 + N2O4" subset p. 264 -T range: 700-2000 K +Bath gas: Ar calculations done at the RCCSD(T)/6-311+G(3df,2p)//B3LYP/6-311G(d,p) level of theory Only High Pressure Limit rate was taken; low limit and 1 atm rate are also available from the same source Also available from [Klippenstein2009a] in reverse: @@ -1946,15 +1947,16 @@ index = 102, label = "N2H4 <=> N2H3 + H", degeneracy = 1, - kinetics = Arrhenius(A=(5.69e+14, 's^-1'), n=-0.28, Ea=(76678, 'cal/mol'), T0=(1, 'K'), - Tmin=(700, 'K'), Tmax=(2000, 'K')), + kinetics = Lindemann( + arrheniusHigh = Arrhenius(A=(5.69e+14, 's^-1'), n=-0.28, Ea=(76678, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), + arrheniusLow = Arrhenius(A=(1.95e+47, 'cm^3/(mol*s)'), n=-8.5, Ea=(82384, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K'))), elementary_high_p = True, shortDesc = u"""[Lin2014b]""", longDesc = u""" Part of the "N2H4 + N2O4" subset p. 264 -T range: 700-2000 K +Bath gas: Ar calculations done at the RCCSD(T)/6-311þG(3df,2p)//B3LYP/6-311G(d,p) level of theoty Only High Pressure Limit rate was taken low limit and 1 atm rate are also available from the same source """, @@ -1964,15 +1966,16 @@ index = 103, label = "ONONO2 <=> NO2 + NO2", degeneracy = 1, - kinetics = Arrhenius(A=(1.69e+23, 's^-1'), n=-2.43, Ea=(8148, 'cal/mol'), T0=(1, 'K'), - Tmin=(700, 'K'), Tmax=(2000, 'K')), + kinetics = Lindemann( + arrheniusHigh = Arrhenius(A=(1.69e+23, 's^-1'), n=-2.43, Ea=(8148, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), + arrheniusLow = Arrhenius(A=(6.14e+20, 'cm^3/(mol*s)'), n=-0.63, Ea=(3923, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K'))), elementary_high_p = True, shortDesc = u"""[Lin2014b]""", longDesc = u""" Part of the "N2H4 + N2O4" subset p. 265 -T range: 700-2000 K +Bath gas: Ar calculations done at the UCCSD(T)/CBS//UB3LYP/6-311þþG(3df,2p) level of theoty Only High Pressure Limit rate was taken low limit and 1 atm rate are also available from the same source """, @@ -1982,15 +1985,16 @@ index = 104, label = "ONONO2 <=> NO + NO3", degeneracy = 1, - kinetics = Arrhenius(A=(2.41e+21, 's^-1'), n=-1.76, Ea=(31535, 'cal/mol'), T0=(1, 'K'), - Tmin=(700, 'K'), Tmax=(2000, 'K')), + kinetics = Lindemann( + arrheniusHigh = Arrhenius(A=(2.41e+21, 's^-1'), n=-1.76, Ea=(31535, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K')), + arrheniusLow = Arrhenius(A=(2.37e+41, 'cm^3/(mol*s)'), n=-7.36, Ea=(31704, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2000, 'K'))), elementary_high_p = True, shortDesc = u"""[Lin2014b]""", longDesc = u""" Part of the "N2H4 + N2O4" subset p. 265 -T range: 700-2000 K +Bath gas: Ar calculations done at the UCCSD(T)/CBS//UB3LYP/6-311þþG(3df,2p) level of theoty Only High Pressure Limit rate was taken low limit and 1 atm rate are also available from the same source """, @@ -2005,8 +2009,7 @@ longDesc = u""" Part of the "N2H4 + N2O4" subset -p. 265 -T range: 250-2500 K +p. 267 calculations done at the G2M(CC2)//B3LYP/6-311þþG(3df,2p) level of theoty Also available from [Lin2014a], calculated at the CCSD(T)/CBS//CCSD level of theoty: kinetics = Arrhenius(A=(8.25e+01, 'cm^3/(mol*s)'), n=3.13, Ea=(8863, 'cal/mol'), T0=(1, 'K')), @@ -2017,13 +2020,13 @@ index = 106, label = "N2H4 + NO3 <=> N2H3 + HNO3", degeneracy = 1, - kinetics = Arrhenius(A=(1.28e+04, 'cm^3/(mol*s)'), n=2.53, Ea=(-2947, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + kinetics = Arrhenius(A=(1.28e+04, 'cm^3/(mol*s)'), n=2.53, Ea=(-2947, 'cal/mol'), T0=(1, 'K'), + Tmin=(300, 'K'), Tmax=(3000, 'K')), shortDesc = u"""[Lin2014b]""", longDesc = u""" Part of the "N2H4 + N2O4" subset p. 269 -T range: 300-3000 K calculations done at the CCSD(T)//BHandHLYP/6-311þþG(3df,2p) level of theoty Pressure independent at least up to 100 atm A different rate for the same reaction is available from the same author (M.C. Lin) published in the same year...: [Lin2014a] @@ -2040,13 +2043,13 @@ index = 107, label = "N2H4 + NO3 <=> HONO + N2H3O", degeneracy = 1, - kinetics = Arrhenius(A=(3.46e+03, 'cm^3/(mol*s)'), n=2.51, Ea=(-7452, 'cal/mol'), T0=(1, 'K'), Tmin=(1000, 'K'), Tmax=(3000, 'K')), + kinetics = Arrhenius(A=(3.46e+03, 'cm^3/(mol*s)'), n=2.51, Ea=(-7452, 'cal/mol'), T0=(1, 'K'), + Tmin=(1000, 'K'), Tmax=(3000, 'K')), shortDesc = u"""[Lin2014b]""", longDesc = u""" Part of the "N2H4 + N2O4" subset p. 269 -T range: 1000-3000 K calculations done at the CCSD(T)//BHandHLYP/6-311þþG(3df,2p) level of theoty Pressure independent at least up to 100 atm The Low T (300-1000 K) rate is: @@ -2067,7 +2070,8 @@ index = 108, label = "N2H4 + N2O4 <=> HONO + NH2NHNO2", degeneracy = 1, - kinetics = Arrhenius(A=(1.39e+02, 'cm^3/(mol*s)'), n=2.62, Ea=(13112, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2500, 'K')), + kinetics = Arrhenius(A=(1.39e+02, 'cm^3/(mol*s)'), n=2.62, Ea=(13112, 'cal/mol'), T0=(1, 'K'), + Tmin=(200, 'K'), Tmax=(2500, 'K')), shortDesc = u"""[Lin2014b]""", longDesc = u""" @@ -2082,13 +2086,13 @@ index = 109, label = "N2H4 + ONONO2 <=> HNO3 + NH2NHNO", degeneracy = 1, - kinetics = Arrhenius(A=(4.7e+14, 'cm^3/(mol*s)','+|-',6.1e+13), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), + kinetics = Arrhenius(A=(4.7e+14, 'cm^3/(mol*s)','+|-',6.1e+13), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K'), + Tmin=(250, 'K'), Tmax=(2500, 'K')), shortDesc = u"""[Lin2014b]""", longDesc = u""" Part of the "N2H4 + N2O4" subset p. 272 -T range: 250-2500 K calculations done at the G2M(CC3)//B3LYP level of theoty Reaction has a negligible T dependence in the explored range uncertainty: +/- 13% @@ -2109,7 +2113,6 @@ u""" Part of the "N2H4 + N2O4" subset p. 274 -T range: 250-1500 K calculations done at the CCSD(T)/6-311þG(3df,2p) level of theoty """, ) @@ -2118,7 +2121,8 @@ index = 111, label = "N2H3 + NO2 <=> N2H2 + HONO", degeneracy = 1, - kinetics = Arrhenius(A=(2.40e+55, 'cm^3/(mol*s)'), n=-16.7, Ea=(-14397, 'cal/mol'), T0=(1, 'K'), Tmin=(800, 'K'), Tmax=(3000, 'K')), + kinetics = Arrhenius(A=(2.40e+55, 'cm^3/(mol*s)'), n=-16.7, Ea=(-14397, 'cal/mol'), T0=(1, 'K'), + Tmin=(800, 'K'), Tmax=(3000, 'K')), shortDesc = u"""[Lin2014b]""", longDesc = u""" @@ -2135,7 +2139,8 @@ index = 112, label = "N2H3 + NO2 <=> N2H2 + HNO2", degeneracy = 1, - kinetics = Arrhenius(A=(5.12e+07, 'cm^3/(mol*s)'), n=-0.2, Ea=(-2736, 'cal/mol'), T0=(1, 'K'), Tmin=(1500, 'K'), Tmax=(3000, 'K')), + kinetics = Arrhenius(A=(5.12e+07, 'cm^3/(mol*s)'), n=-0.2, Ea=(-2736, 'cal/mol'), T0=(1, 'K'), + Tmin=(1500, 'K'), Tmax=(3000, 'K')), shortDesc = u"""[Lin2014b]""", longDesc = u""" @@ -2152,7 +2157,8 @@ index = 113, label = "N2H3 + NO2 <=> N2H3O + NO", degeneracy = 1, - kinetics = Arrhenius(A=(6.14e+00, 'cm^3/(mol*s)'), n=2.8, Ea=(-8853, 'cal/mol'), T0=(1, 'K'), Tmin=(1000, 'K'), Tmax=(3000, 'K')), + kinetics = Arrhenius(A=(6.14e+00, 'cm^3/(mol*s)'), n=2.8, Ea=(-8853, 'cal/mol'), T0=(1, 'K'), + Tmin=(1000, 'K'), Tmax=(3000, 'K')), shortDesc = u"""[Lin2014b]""", longDesc = u""" @@ -2169,13 +2175,13 @@ index = 114, label = "N2H3 + N2O4 <=> NH2NHNO2 + NO2", degeneracy = 1, - kinetics = Arrhenius(A=(1.10e+10, 'cm^3/(mol*s)'), n=0.87, Ea=(11772, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + kinetics = Arrhenius(A=(1.10e+10, 'cm^3/(mol*s)'), n=0.87, Ea=(11772, 'cal/mol'), T0=(1, 'K'), + Tmin=(300, 'K'), Tmax=(3000, 'K')), shortDesc = u"""[Lin2014b]""", longDesc = u""" Part of the "N2H4 + N2O4" subset -p. 281 -T range: 300-3000 K +k8, p. 281 calculations done at the CCSD(T)/6-311þþG(3df,2p)//B3LYP/6-311þþG(3df,2p) level of theoty """, ) @@ -2184,13 +2190,13 @@ index = 115, label = "N2H3 + N2O4 <=> N2H2 + HONO + NO2", degeneracy = 1, - kinetics = Arrhenius(A=(8.55e+10, 'cm^3/(mol*s)'), n=0.74, Ea=(11707, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + kinetics = Arrhenius(A=(8.55e+10, 'cm^3/(mol*s)'), n=0.74, Ea=(11707, 'cal/mol'), T0=(1, 'K'), + Tmin=(300, 'K'), Tmax=(3000, 'K')), shortDesc = u"""[Lin2014b]""", longDesc = u""" Part of the "N2H4 + N2O4" subset -p. 281 -T range: 300-3000 K +k9, p. 281 calculations done at the CCSD(T)/6-311þþG(3df,2p)//B3LYP/6-311þþG(3df,2p) level of theoty """, ) @@ -2199,13 +2205,13 @@ index = 116, label = "N2H3 + N2O4 <=> NH2NHONO + NO2", degeneracy = 1, - kinetics = Arrhenius(A=(4.54e+13, 'cm^3/(mol*s)'), n=0.76, Ea=(15960, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + kinetics = Arrhenius(A=(4.54e+13, 'cm^3/(mol*s)'), n=0.76, Ea=(15960, 'cal/mol'), T0=(1, 'K'), + Tmin=(300, 'K'), Tmax=(3000, 'K')), shortDesc = u"""[Lin2014b]""", longDesc = u""" Part of the "N2H4 + N2O4" subset -p. 281 -T range: 300-3000 K +k10, p. 281 calculations done at the CCSD(T)/6-311þþG(3df,2p)//B3LYP/6-311þþG(3df,2p) level of theoty """, ) @@ -2214,13 +2220,13 @@ index = 117, label = "N2H3 + N2O4 <=> N2H3O + N2O3", degeneracy = 1, - kinetics = Arrhenius(A=(3.69e+11, 'cm^3/(mol*s)'), n=0.87, Ea=(8047.4, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')), + kinetics = Arrhenius(A=(3.69e+11, 'cm^3/(mol*s)'), n=0.87, Ea=(8047.4, 'cal/mol'), T0=(1, 'K'), + Tmin=(300, 'K'), Tmax=(3000, 'K')), shortDesc = u"""[Lin2014b]""", longDesc = u""" Part of the "N2H4 + N2O4" subset -p. 281 -T range: 300-3000 K +k11, p. 281 calculations done at the CCSD(T)/6-311þþG(3df,2p)//B3LYP/6-311þþG(3df,2p) level of theoty """, ) @@ -2236,7 +2242,7 @@ longDesc = u""" Part of the "N2H4 + N2O4" subset -p. 284 +k13, p. 284 T range: 300-3000 K, P = 1 atm calculations done at the CCSD(T)/6-311þG(3df,2p)//CCSD/6-311þþG(d,p) level of theoty """, @@ -2253,7 +2259,7 @@ longDesc = u""" Part of the "N2H4 + N2O4" subset -p. 284 +k15, p. 284 T range: 300-3000 K, P = 1 atm calculations done at the CCSD(T)/6-311þG(3df,2p)//CCSD/6-311þþG(d,p) level of theoty """, @@ -2270,7 +2276,7 @@ longDesc = u""" Part of the "N2H4 + N2O4" subset -p. 284 +k16, p. 284 T range: 300-3000 K, P = 1 atm calculations done at the CCSD(T)/6-311þG(3df,2p)//CCSD/6-311þþG(d,p) level of theoty """, @@ -2291,7 +2297,6 @@ u""" Part of the "N2H4 + N2O4" subset p. 287 -T range: 300-2500 K calculations done at the CCSD(T)/6-311þþG(3df,2p)//B3LYP/6-311þþG(3df,2p) level of theoty conformer-dup: rates summed for trans/cis-N2H2 """, @@ -2301,12 +2306,13 @@ index = 122, label = "N2H2 + N2O4 <=> HONO + NO2 + NNH", degeneracy = 1, - kinetics = Arrhenius(A=(8.79e+00, 'cm^3/(mol*s)'), n=3.10, Ea=(28787, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + kinetics = Arrhenius(A=(8.79e+00, 'cm^3/(mol*s)'), n=3.10, Ea=(28787, 'cal/mol'), T0=(1, 'K'), + Tmin=(300, 'K'), Tmax=(2500, 'K')), shortDesc = u"""[Lin2014b]""", longDesc = u""" Part of the "N2H4 + N2O4" subset -p. 288 +k19, p. 288 T range: 300-2500 K calculations done at the B3LYP/6-311þþG(3df,2p) level """, @@ -2316,12 +2322,13 @@ index = 123, label = "N2H2 + N2O4 <=> HONO + HNO2 + N2", degeneracy = 1, - kinetics = Arrhenius(A=(2.38e-02, 'cm^3/(mol*s)'), n=3.90, Ea=(13360, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), + kinetics = Arrhenius(A=(2.38e-02, 'cm^3/(mol*s)'), n=3.90, Ea=(13360, 'cal/mol'), T0=(1, 'K'), + Tmin=(300, 'K'), Tmax=(2500, 'K')), shortDesc = u"""[Lin2014b]""", longDesc = u""" Part of the "N2H4 + N2O4" subset -p. 288 +k20, p. 288 T range: 300-2500 K calculations done at the B3LYP/6-311þþG(3df,2p) level """, @@ -2341,8 +2348,7 @@ longDesc = u""" Part of the "N2H4 + N2O4" subset -p. 292 -T range: 300-2500 K +k21 and k22, p. 292 calculations done at the CCSD(T)/6-311++G(3df,2p)//B3LYP/6311++G(3df,2p) level of theory conformer-dup: rates summed for trans/cis-N2H2 """, From 48f8f9848bf94dc582374fd0b47a9b873b8bce4a Mon Sep 17 00:00:00 2001 From: alongd Date: Mon, 11 Jun 2018 20:48:51 -0400 Subject: [PATCH 192/203] Commented out S2 <=> S2JJ from Sulfur/DTBS This rate exceeds the TST limit at 1000 K, 1 bar --- input/kinetics/libraries/Sulfur/DTBS/reactions.py | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/input/kinetics/libraries/Sulfur/DTBS/reactions.py b/input/kinetics/libraries/Sulfur/DTBS/reactions.py index 17440719b8..b0be79819e 100755 --- a/input/kinetics/libraries/Sulfur/DTBS/reactions.py +++ b/input/kinetics/libraries/Sulfur/DTBS/reactions.py @@ -7,12 +7,12 @@ Sulfur library originally created by Caleb Class in RMG-Java. Source of kinetics is unclear, although most likely from his quantum calculations. """ -entry( - index = 1, - label = "S2 <=> S2JJ", - degeneracy = 1, - kinetics = Arrhenius(A=(2.1e+10, 's^-1'), n=1, Ea=(0, 'kcal/mol'), T0=(1, 'K')), -) +# entry( +# index = 1, +# label = "S2 <=> S2JJ", +# degeneracy = 1, +# kinetics = Arrhenius(A=(2.1e+10, 's^-1'), n=1, Ea=(0, 'kcal/mol'), T0=(1, 'K')), +# ) entry( index = 2, From 0756b463dbb2977a2632e1e6b136b4cac6c17b5d Mon Sep 17 00:00:00 2001 From: alongd Date: Mon, 11 Jun 2018 20:52:24 -0400 Subject: [PATCH 193/203] Commented out two reactions from Sulfur/GlarborgBozzelli - SO + H <=> HSO - SO + OH <=> HOSO With rates that exceed the collision limit at 1000 K, 1 bar Both rates are estimated THere's a better rate available for SO + OH <=> HOSO from the primarySulfurLibrary --- .../Sulfur/GlarborgBozzelli/reactions.py | 60 +++++++++---------- 1 file changed, 30 insertions(+), 30 deletions(-) diff --git a/input/kinetics/libraries/Sulfur/GlarborgBozzelli/reactions.py b/input/kinetics/libraries/Sulfur/GlarborgBozzelli/reactions.py index a9798681c3..a3f1e6c263 100644 --- a/input/kinetics/libraries/Sulfur/GlarborgBozzelli/reactions.py +++ b/input/kinetics/libraries/Sulfur/GlarborgBozzelli/reactions.py @@ -162,21 +162,21 @@ """, ) -entry( - index = 10, - label = "SO + H <=> HSO", - degeneracy = 1, - kinetics = Arrhenius( - A = (5.0e+15, 'cm^3/(mol*s)'), - n = 0.00, - Ea = (0, 'kcal/mol'), - T0 = (1, 'K'), - ), - longDesc = -u""" -Rate constant estimated -""", -) +# entry( +# index = 10, +# label = "SO + H <=> HSO", +# degeneracy = 1, +# kinetics = Arrhenius( +# A = (5.0e+15, 'cm^3/(mol*s)'), +# n = 0.00, +# Ea = (0, 'kcal/mol'), +# T0 = (1, 'K'), +# ), +# longDesc = +# u""" +# Rate constant estimated +# """, +# ) entry( index = 11, @@ -213,21 +213,21 @@ """, ) -entry( - index = 13, - label = "SO + OH <=> HOSO", - degeneracy = 1, - kinetics = Arrhenius( - A = (8.0e+21, 'cm^3/(mol*s)'), - n = -2.16, - Ea = (0.83, 'kcal/mol'), - T0 = (1, 'K'), - ), - longDesc = -u""" -QRRK estimate for 300-1500 K, 1 atm [35] -""", -) +# entry( +# index = 13, +# label = "SO + OH <=> HOSO", +# degeneracy = 1, +# kinetics = Arrhenius( +# A = (8.0e+21, 'cm^3/(mol*s)'), +# n = -2.16, +# Ea = (0.83, 'kcal/mol'), +# T0 = (1, 'K'), +# ), +# longDesc = +# u""" +# QRRK estimate for 300-1500 K, 1 atm [35] +# """, +# ) entry( index = 14, From ebd64a02c668b5578af46d058101f5da4e24c570 Mon Sep 17 00:00:00 2001 From: alongd Date: Mon, 11 Jun 2018 20:56:59 -0400 Subject: [PATCH 194/203] Commented out CHCHNO <=> C2H2 + NO from Nitrogen_Glarborg_Zhang_et_al Since its rate exceeds the TST limit at 1000 K, 1 bar --- .../Nitrogen_Glarborg_Zhang_et_al/reactions.py | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/input/kinetics/libraries/Nitrogen_Glarborg_Zhang_et_al/reactions.py b/input/kinetics/libraries/Nitrogen_Glarborg_Zhang_et_al/reactions.py index 2c4466d79d..baf2020d87 100644 --- a/input/kinetics/libraries/Nitrogen_Glarborg_Zhang_et_al/reactions.py +++ b/input/kinetics/libraries/Nitrogen_Glarborg_Zhang_et_al/reactions.py @@ -265,12 +265,12 @@ kinetics = Arrhenius(A=(2.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(994, 'cal/mol'), T0=(1, 'K')), ) -entry( - index = 37, - label = "CHCHNO <=> C2H2 + NO", - degeneracy = 1, - kinetics = Arrhenius(A=(1e+14, 's^-1'), n=0, Ea=(890, 'cal/mol'), T0=(1, 'K')), -) +# entry( +# index = 37, +# label = "CHCHNO <=> C2H2 + NO", +# degeneracy = 1, +# kinetics = Arrhenius(A=(1e+14, 's^-1'), n=0, Ea=(890, 'cal/mol'), T0=(1, 'K')), +# ) entry( index = 38, From 595d4484042a73b71a876a806a812a4cda331ab0 Mon Sep 17 00:00:00 2001 From: alongd Date: Mon, 11 Jun 2018 21:08:18 -0400 Subject: [PATCH 195/203] Commented out CHCHNO <=> C2H2 + NO from NOx2018 The rate of this reaction violates the TST limit at 1000 K, 1 bar. The source (10.1021/jp984243d) does not explicitly give the rate, and it is unclear how it was derived. --- input/kinetics/libraries/NOx2018/reactions.py | 14 ++++++++------ 1 file changed, 8 insertions(+), 6 deletions(-) diff --git a/input/kinetics/libraries/NOx2018/reactions.py b/input/kinetics/libraries/NOx2018/reactions.py index 20aff9a302..6f5c7f203c 100644 --- a/input/kinetics/libraries/NOx2018/reactions.py +++ b/input/kinetics/libraries/NOx2018/reactions.py @@ -29,6 +29,8 @@ Progress in Energy and Combustion Science Volume 67, July 2018, Pages 31-68 https://doi.org/10.1016/j.pecs.2018.01.002 + +Note: Reaxtion CHCHNO <=> C2H2 + NO was commented out since its rate violates the TST limit at 1000 K, 1 bar. """ entry( @@ -13735,12 +13737,12 @@ kinetics = Arrhenius(A=(2.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(994, 'cal/mol'), T0=(1, 'K')), ) -entry( - index = 995, - label = "CHCHNO <=> C2H2 + NO", - degeneracy = 1, - kinetics = Arrhenius(A=(1e+14, 's^-1'), n=0, Ea=(890, 'cal/mol'), T0=(1, 'K')), -) +# entry( +# index = 995, +# label = "CHCHNO <=> C2H2 + NO", +# degeneracy = 1, +# kinetics = Arrhenius(A=(1e+14, 's^-1'), n=0, Ea=(890, 'cal/mol'), T0=(1, 'K')), +# ) entry( index = 996, From 222294f840499d47b34d1790043cc3c3a6870dac Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Mon, 11 Jun 2018 17:07:58 -0400 Subject: [PATCH 196/203] fix rates to meet TST limit Dooley/methylformate_all_N2bathgas --- .../Dooley/methylformate_all_N2bathgas/reactions.py | 11 ++++++++--- 1 file changed, 8 insertions(+), 3 deletions(-) diff --git a/input/kinetics/libraries/Dooley/methylformate_all_N2bathgas/reactions.py b/input/kinetics/libraries/Dooley/methylformate_all_N2bathgas/reactions.py index 95020c4c62..f35eb45750 100644 --- a/input/kinetics/libraries/Dooley/methylformate_all_N2bathgas/reactions.py +++ b/input/kinetics/libraries/Dooley/methylformate_all_N2bathgas/reactions.py @@ -6,6 +6,8 @@ longDesc = u""" mechanism used in S. Dooley, M. P. Burke, M. Chaos, Y. Stein, F. L. Dryer, V. P. Zhukov, O. Finch, J. M. Simmie, H. J. Curran, Int. J. Chem. Kinet. 42 (9) (2010) 527-549. + +Three rates had their A factors modified from the paper to bring them below the TST limit rate at 1000 K """ entry( index = 1, @@ -4336,7 +4338,8 @@ index = 567, label = "C3H6OOH2-2 <=> CH3COCH3 + OH", degeneracy = 1, - kinetics = Arrhenius(A=(9e+14, 's^-1'), n=0, Ea=(1500, 'cal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(2e13, 's^-1'), n=0, Ea=(1500, 'cal/mol'), T0=(1, 'K')), + shortDesc = 'A factor reduced from 9e+14 to 2e+13 to meet TST limit at 1000 K', ) entry( @@ -7344,14 +7347,16 @@ index = 963, label = "C4H8OOH1-1 <=> NC3H7CHO + OH", degeneracy = 1, - kinetics = Arrhenius(A=(9e+14, 's^-1'), n=0, Ea=(1500, 'cal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(2e+13, 's^-1'), n=0, Ea=(1500, 'cal/mol'), T0=(1, 'K')), + shortDesc = 'A factor reduced from 9e+14 to 2e+13 to meet TST limit at 1000 K', ) entry( index = 964, label = "C4H8OOH2-2 <=> C2H5COCH3 + OH", degeneracy = 1, - kinetics = Arrhenius(A=(9e+14, 's^-1'), n=0, Ea=(1500, 'cal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(2e13, 's^-1'), n=0, Ea=(1500, 'cal/mol'), T0=(1, 'K')), + shortDesc = 'A factor reduced from 9e+14 to 2e+13 to meet TST limit at 1000 K', ) entry( From d50c608f57cb7df70adabe0b7778cb8805b8f84d Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Tue, 12 Jun 2018 10:57:13 -0400 Subject: [PATCH 197/203] fix rates to meet TST limit Dooley/methylformate_all_ARHEbathgas --- .../Dooley/methylformate_all_ARHEbathgas/reactions.py | 11 ++++++++--- 1 file changed, 8 insertions(+), 3 deletions(-) diff --git a/input/kinetics/libraries/Dooley/methylformate_all_ARHEbathgas/reactions.py b/input/kinetics/libraries/Dooley/methylformate_all_ARHEbathgas/reactions.py index 41d945bcb7..2c482defc9 100644 --- a/input/kinetics/libraries/Dooley/methylformate_all_ARHEbathgas/reactions.py +++ b/input/kinetics/libraries/Dooley/methylformate_all_ARHEbathgas/reactions.py @@ -6,6 +6,8 @@ longDesc = u""" mechanism used in S. Dooley, M. P. Burke, M. Chaos, Y. Stein, F. L. Dryer, V. P. Zhukov, O. Finch, J. M. Simmie, H. J. Curran, Int. J. Chem. Kinet. 42 (9) (2010) 527-549. + +Three rates had their A factors modified from the paper to bring them below the TST limit rate at 1000 K """ entry( index = 1, @@ -4336,7 +4338,8 @@ index = 567, label = "C3H6OOH2-2 <=> CH3COCH3 + OH", degeneracy = 1, - kinetics = Arrhenius(A=(9e+14, 's^-1'), n=0, Ea=(1500, 'cal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(2.0e13, 's^-1'), n=0, Ea=(1500, 'cal/mol'), T0=(1, 'K')), + shortDesc = 'A factor reduced from 9e+14 to 2e+13 to meet TST limit at 1000 K', ) entry( @@ -7344,14 +7347,16 @@ index = 963, label = "C4H8OOH1-1 <=> NC3H7CHO + OH", degeneracy = 1, - kinetics = Arrhenius(A=(9e+14, 's^-1'), n=0, Ea=(1500, 'cal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(2.0e13, 's^-1'), n=0, Ea=(1500, 'cal/mol'), T0=(1, 'K')), + shortDesc = 'A factor reduced from 9e+14 to 2e+13 to meet TST limit at 1000 K', ) entry( index = 964, label = "C4H8OOH2-2 <=> C2H5COCH3 + OH", degeneracy = 1, - kinetics = Arrhenius(A=(9e+14, 's^-1'), n=0, Ea=(1500, 'cal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(2.0e13, 's^-1'), n=0, Ea=(1500, 'cal/mol'), T0=(1, 'K')), + shortDesc = 'A factor reduced from 9e+14 to 2e+13 to meet TST limit at 1000 K', ) entry( From 3c47b375eac11b06ee247996f96c993484b74ad4 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Tue, 12 Jun 2018 11:55:07 -0400 Subject: [PATCH 198/203] fix rates to meet TST and collision limits in CurranPentane --- .../libraries/CurranPentane/reactions.py | 42 ++++++++++--------- 1 file changed, 22 insertions(+), 20 deletions(-) diff --git a/input/kinetics/libraries/CurranPentane/reactions.py b/input/kinetics/libraries/CurranPentane/reactions.py index f88e39391e..ffd40ada83 100644 --- a/input/kinetics/libraries/CurranPentane/reactions.py +++ b/input/kinetics/libraries/CurranPentane/reactions.py @@ -8,6 +8,8 @@ John Bugler, Brandon Marks, Olivier Mathieu, Rachel Archuleta, Alejandro Camou, Claire Gregoire, Karl A. Heufer, Eric L. Petersen, Henry J. Curran Combustion and Flame, 2016, 163, 138-156 doi: 10.1016/j.combustflame.2015.09.014 + +Adjusted the A factors of 9 reactions to meet the TST and colllision limits """ entry( @@ -19441,8 +19443,8 @@ index = 1337, label = "C4H71-1,2OOH <=> NC4KET12 + OH", degeneracy = 1, - kinetics = Arrhenius(A=(9e+14, 's^-1'), n=0, Ea=(1500, 'cal/mol'), T0=(1, 'K')), - shortDesc = u"""""", + kinetics = Arrhenius(A=(2e13, 's^-1'), n=0, Ea=(1500, 'cal/mol'), T0=(1, 'K')), + shortDesc = 'A factor reduced from 9e+14 to 2e+13 to meet TST limit at 1000 K', ) entry( @@ -19473,8 +19475,8 @@ index = 1341, label = "C4H71-1,3OOH <=> NC4KET13 + OH", degeneracy = 1, - kinetics = Arrhenius(A=(9e+14, 's^-1'), n=0, Ea=(1500, 'cal/mol'), T0=(1, 'K')), - shortDesc = u"""""", + kinetics = Arrhenius(A=(2e13, 's^-1'), n=0, Ea=(1500, 'cal/mol'), T0=(1, 'K')), + shortDesc = 'A factor reduced from 9e+14 to 2e+13 to meet TST limit at 1000 K', ) entry( @@ -19489,8 +19491,8 @@ index = 1343, label = "C4H72-1,2OOH <=> NC4KET21 + OH", degeneracy = 1, - kinetics = Arrhenius(A=(9e+14, 's^-1'), n=0, Ea=(1500, 'cal/mol'), T0=(1, 'K')), - shortDesc = u"""""", + kinetics = Arrhenius(A=(2e13, 's^-1'), n=0, Ea=(1500, 'cal/mol'), T0=(1, 'K')), + shortDesc = 'A factor reduced from 9e+14 to 2e+13 to meet TST limit at 1000 K', ) entry( @@ -19513,24 +19515,24 @@ index = 1346, label = "C4H71-1,4OOH <=> NC4KET14 + OH", degeneracy = 1, - kinetics = Arrhenius(A=(9e+14, 's^-1'), n=0, Ea=(1500, 'cal/mol'), T0=(1, 'K')), - shortDesc = u"""""", + kinetics = Arrhenius(A=(2e13, 's^-1'), n=0, Ea=(1500, 'cal/mol'), T0=(1, 'K')), + shortDesc = 'A factor reduced from 9e+14 to 2e+13 to meet TST limit at 1000 K', ) entry( index = 1347, label = "C4H72-2,3OOH <=> NC4KET23 + OH", degeneracy = 1, - kinetics = Arrhenius(A=(9e+14, 's^-1'), n=0, Ea=(1500, 'cal/mol'), T0=(1, 'K')), - shortDesc = u"""""", + kinetics = Arrhenius(A=(2e13, 's^-1'), n=0, Ea=(1500, 'cal/mol'), T0=(1, 'K')), + shortDesc = 'A factor reduced from 9e+14 to 2e+13 to meet TST limit at 1000 K', ) entry( index = 1348, label = "C4H72-2,4OOH <=> NC4KET24 + OH", degeneracy = 1, - kinetics = Arrhenius(A=(9e+14, 's^-1'), n=0, Ea=(1500, 'cal/mol'), T0=(1, 'K')), - shortDesc = u"""""", + kinetics = Arrhenius(A=(2e13, 's^-1'), n=0, Ea=(1500, 'cal/mol'), T0=(1, 'K')), + shortDesc = 'A factor reduced from 9e+14 to 2e+13 to meet TST limit at 1000 K', ) entry( @@ -21899,8 +21901,8 @@ index = 1618, label = "CH2O2H <=> CH2O + OH", degeneracy = 1, - kinetics = Arrhenius(A=(9e+14, 's^-1'), n=0, Ea=(1500, 'cal/mol'), T0=(1, 'K')), - shortDesc = u"""""", + kinetics = Arrhenius(A=(2e13, 's^-1'), n=0, Ea=(1500, 'cal/mol'), T0=(1, 'K')), + shortDesc = 'A factor reduced from 9e+14 to 2e+13 to meet TST limit at 1000 K', ) entry( @@ -23723,12 +23725,12 @@ label = "CdCCdCCJ + H <=> CdCCdCC", degeneracy = 1, kinetics = Arrhenius( - A = (2.3e+20, 'cm^3/(mol*s)'), + A = (2.0e+20, 'cm^3/(mol*s)'), n = -1.6, Ea = (3020, 'cal/mol'), T0 = (1, 'K'), ), - shortDesc = u"""""", + shortDesc = u"A factor reduced from 2.3e20 to 2.0e20 to keep under the collision limit at 1000 K and 1 bar", ) entry( @@ -28780,8 +28782,8 @@ index = 2041, label = "CCYCCOOC-I2 <=> CHOIC3H6O", degeneracy = 1, - kinetics = Arrhenius(A=(3.19e+14, 's^-1'), n=0, Ea=(3000, 'cal/mol'), T0=(1, 'K')), - shortDesc = u"""""", + kinetics = Arrhenius(A=(9.4e13, 's^-1'), n=0, Ea=(3000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"A factor reduced from 3.19e14 to 9.4e13", ) entry( @@ -29902,12 +29904,12 @@ degeneracy = 1, reversible = False, kinetics = Arrhenius( - A = (5.064e+07, 'cm^3/(mol*s)'), + A = (4.25e7, 'cm^3/(mol*s)'), n = 2.46, Ea = (729.44, 'cal/mol'), T0 = (1, 'K'), ), - shortDesc = u"""""", + shortDesc = u"A factor reduced from 5.064e7 to 4.25e7 to keep under the collision limit at 1000 K 1 bar", ) entry( From ff28c6b262410e32aecd04a23f4a6ceab40e18e0 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Thu, 28 Jun 2018 16:47:38 -0400 Subject: [PATCH 199/203] allow H2CCCH + C2H2 <=> C5H5 in the Chernov library to exceed collision limit This is because it is a fitted rate. Found by jimchu10. --- input/kinetics/libraries/Chernov/reactions.py | 1 + 1 file changed, 1 insertion(+) diff --git a/input/kinetics/libraries/Chernov/reactions.py b/input/kinetics/libraries/Chernov/reactions.py index c418c4c01b..6f17cfe4b7 100644 --- a/input/kinetics/libraries/Chernov/reactions.py +++ b/input/kinetics/libraries/Chernov/reactions.py @@ -37,6 +37,7 @@ T0 = (1, 'K'), comment = '469', ), + allow_max_rate_violation=True, longDesc = u""" 469 From 452a7a8c4408816e537d8f835a06adb81f0aa240 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Thu, 28 Jun 2018 16:48:39 -0400 Subject: [PATCH 200/203] fix typo in Chernov reaction A3 + OH <=> A3- + H2O Wang et al., COMBUSTION AND FLAME 110:173-221 (1997) where the rate comes from has a rate 4 orders of magnitude smaller than the Chernov library Found by jimchu10 --- input/kinetics/libraries/Chernov/reactions.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/input/kinetics/libraries/Chernov/reactions.py b/input/kinetics/libraries/Chernov/reactions.py index 6f17cfe4b7..3f8569a7cb 100644 --- a/input/kinetics/libraries/Chernov/reactions.py +++ b/input/kinetics/libraries/Chernov/reactions.py @@ -4083,7 +4083,7 @@ label = "A3 + OH <=> A3- + H2O", degeneracy = 1, kinetics = Arrhenius( - A = (1.7e+12, 'cm^3/(mol*s)'), + A = (1.7e+8, 'cm^3/(mol*s)'), n = 1.42, Ea = (6260.8, 'J/mol'), T0 = (1, 'K'), From d44459d85c207a3c7ad330525ba0f2cf71b56467 Mon Sep 17 00:00:00 2001 From: Max Liu Date: Tue, 10 Jul 2018 14:30:13 -0400 Subject: [PATCH 201/203] Update version number to 2.2.0 --- setup.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/setup.py b/setup.py index ca7dfba917..b9b89750d3 100644 --- a/setup.py +++ b/setup.py @@ -44,7 +44,7 @@ # Initiate the build and/or installation setup(name='RMG-database', - version='2.1.9', + version='2.2.0', description='Reaction Mechanism Generator Database', author='William H. Green and the RMG Team', author_email='rmg_dev@mit.edu', From e84e344c3396d284de551572cb44bf76069e40d5 Mon Sep 17 00:00:00 2001 From: Max Liu Date: Wed, 11 Jul 2018 16:04:05 -0400 Subject: [PATCH 202/203] Fix typo in forbidden structures of Intra_R_Add_Exocyclic Two groups had an incorrect requirement of u1 --- input/kinetics/families/Intra_R_Add_Exocyclic/groups.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/input/kinetics/families/Intra_R_Add_Exocyclic/groups.py b/input/kinetics/families/Intra_R_Add_Exocyclic/groups.py index 38340ffe3a..ab09a9ba6d 100644 --- a/input/kinetics/families/Intra_R_Add_Exocyclic/groups.py +++ b/input/kinetics/families/Intra_R_Add_Exocyclic/groups.py @@ -3958,7 +3958,7 @@ """ 1 *2 R!H u0 r1 {2,[D,T,B]} {3,[S,D,T,B]} 2 *3 R!H u0 r1 {1,[D,T,B]} -3 *4 R!H u1 r1 {1,[S,D,T,B]} +3 *4 R!H u0 r1 {1,[S,D,T,B]} """, shortDesc = u"""""", longDesc = @@ -3973,7 +3973,7 @@ """ 1 *2 R!H u0 r1 {2,[D,T,B]} {3,[S,D,T,B]} 2 *3 R!H u0 r1 {1,[D,T,B]} -3 *5 R!H u1 r1 {1,[S,D,T,B]} +3 *5 R!H u0 r1 {1,[S,D,T,B]} """, shortDesc = u"""""", longDesc = From e4e0035347edfd0249e6d394f53c7ef064f25bf5 Mon Sep 17 00:00:00 2001 From: Max Liu Date: Thu, 12 Jul 2018 16:26:27 -0400 Subject: [PATCH 203/203] Add Travis build stage for binary creation and deployment Change language to C to allow osx build Adjust .travis.yml to use build stages Add deploy stage which is only run on the stable branch Also remove unused secure environment variable --- .travis.yml | 71 +++++++++++++++++++++++++++++++++++------------------ 1 file changed, 47 insertions(+), 24 deletions(-) diff --git a/.travis.yml b/.travis.yml index bea8d47c1a..566aebfcbf 100644 --- a/.travis.yml +++ b/.travis.yml @@ -1,39 +1,62 @@ -language: python +language: c sudo: false -python: - - "2.7" + env: global: - - secure: "L2ja+ZnV83w4qG3E8FwTjm0D6IWNOnj5wuFOjYTwbzQP4OAgLAWBzCMtxzWy5sMxFLtRgkswBH1d5f5kg8Ab7GIyAMFgQwe8UFqMJ+N05QNszE1mJkAvJtv2XN7669XXQhTt5EXfHrCcGZaODVnI2CEA8GB5DxiHO2Lcqf/xvgE=" - secure: fd2HDrPvxMLHOXar7HyUZh0v+C5WkCfzhRzlBn+aePayrQn5FFrT68ENyr1v4sIpKESxYUOAwqtpDPUhF3M596GgGeU5yQc4q+sZmfwbVrjOvKCYuA5037vHmkWP1+mxQtRJMz/DC6vAoyasZkN5WD2n6WYIGupu/FxIJzYyzMM= - secure: N/LNeY6kM4g2TOWiwuZhevrFOVSSDXj42hOWmbWVfwjLxVTMpFO29os3TiXxod8q6ezpDkXi5yVcGGtKLQZr6CgoiGW8zS+UKsUntKH4HI4dZdK+hKAKwaWU641aDNIq/XqSzNJ8v7ZmLLo3sk878aTHODPRPBfb7Q9wk2l3sDs= - secure: jSRuOGP7vghJet6oelSprSLGBd/eYuUaU3UM+QnZW0GhETWyXxjg/17hpl2R2NzVLhVz2m0KRaoT9JmG+EyJ9NW47JwTaKL+CNtxg2gPTM3/6iVNdVrXM1vOTvaJhtZ/C2SbLDg/+JPLLUMfT9/9oXkiz+enh7VzZuZDywgoTsw= - secure: Y4tbLIssPDkRQZp2lLUtou/YZr3APmhfD3o3tUcv1mqveeg6NBYZ8o6bLSULO3wdm88s1sug23VbP+Gt74XN4Ylbt4GjhKkOxvd+Vut7dR0o0cxsH372AWHYPicCOkuYAfeDK5cqxeXkGibHW1eBdduAAT82wcW5NcD9USyv9ig= +stages: + - test + - name: deploy + if: branch = stable + before_install: - cd .. - # Set up anaconda - - wget http://repo.continuum.io/miniconda/Miniconda2-latest-Linux-x86_64.sh -O miniconda.sh + # Install miniconda + - if [[ "$TRAVIS_OS_NAME" == "linux" ]]; then wget http://repo.continuum.io/miniconda/Miniconda2-latest-Linux-x86_64.sh -O miniconda.sh; fi + - if [[ "$TRAVIS_OS_NAME" == "osx" ]]; then wget http://repo.continuum.io/miniconda/Miniconda2-latest-MacOSX-x86_64.sh -O miniconda.sh; fi - bash miniconda.sh -b -p $HOME/miniconda - export PATH=$HOME/miniconda/bin:$PATH - # Update conda itself + # Update conda - conda update --yes conda - conda info -a - # This is the RMG-database project, so need to fetch RMG-Py - - git clone https://github.com/ReactionMechanismGenerator/RMG-Py.git - - cd RMG-Py - -install: - - conda env create -q -f environment_linux.yml - - source activate rmg_env - - conda list - - make - -script: - - make test-unittests - - make test-functional - - make test-database -after_success: - - cd $TRAVIS_BUILD_DIR - - bash ./deploy.sh +jobs: + include: + - stage: test + install: + # This is the RMG-database project, so need to fetch RMG-Py + - git clone https://github.com/ReactionMechanismGenerator/RMG-Py.git + - cd RMG-Py + - conda env create -q -f environment_linux.yml + - source activate rmg_env + - conda list + - make + script: + - make test-unittests + - make test-functional + - make test-database + after_success: + - cd $TRAVIS_BUILD_DIR + - bash ./deploy.sh + - stage: deploy + install: + # Setup conda build + - conda install -y conda-build + - conda install -y anaconda-client + - conda config --add channels rmg + - conda config --set anaconda_upload yes + script: + - conda build --token $CONDA_TOKEN --user rmg RMG-database + - os: osx + install: + # Setup conda build + - conda install -y conda-build + - conda install -y anaconda-client + - conda config --add channels rmg + - conda config --set anaconda_upload yes + script: + - conda build --token $CONDA_TOKEN --user rmg RMG-database