From 64642cd39f8fd1ea3ddfb71bd6e0cc5923d906c3 Mon Sep 17 00:00:00 2001 From: PengZhang13 Date: Mon, 23 Jan 2017 14:37:42 -0500 Subject: [PATCH] Add non-nearest neighbor interactions (NNIs) for cyclic and noncyclic. Noncyclic NNIs include gauche and 1,5 interactions. Cyclic NNIs include NNIs for substituted aromatics. --- .../groups/longDistanceInteraction_cyclic.py | 2153 +++++++++++++++++ .../longDistanceInteraction_noncyclic.py | 1168 +++++++++ 2 files changed, 3321 insertions(+) create mode 100644 input/thermo/groups/longDistanceInteraction_cyclic.py create mode 100644 input/thermo/groups/longDistanceInteraction_noncyclic.py diff --git a/input/thermo/groups/longDistanceInteraction_cyclic.py b/input/thermo/groups/longDistanceInteraction_cyclic.py new file mode 100644 index 0000000000..917a507a29 --- /dev/null +++ b/input/thermo/groups/longDistanceInteraction_cyclic.py @@ -0,0 +1,2153 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Long distance interaction correction for cyclic molecule" +shortDesc = u"" +longDesc = u""" +Designed to account for the long distance interaction for cyclic molecule. +Currently we only have the data for aromatic ortho/meta/para corrections. +Watch out: if the groups on the two labeled atoms are identical, it's value should be halved because it'll be counted twice. + For example, for the interaction of ortho OH and OH, which is labeled as 'o_OH_OH' in this database, + it'll be counted in both {'*1': atom1, '*2'atom2} and {'*2': atom1, '*1'atom2}. + It should be claimed in the 'longDesc' if a entry was halved. + +Source: +For aromatic molecule: [1] Ince & Reyniers, AIChE 2015, DOI 10.1002/aic.15008 +For aromatic radical: [2] A paper from the same group but still under reviewing. + +Sep-29-2016 PZ +""" + +entry( + index = 0, + label = "R", + group = +""" +1 *1 R u0 +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""ROOT""", + longDesc = +u""" + +""", +) + +entry( + index = 25, + label = "aromatic-ortho", + group = +""" +1 *1 Cb u0 {2,B} +2 *2 Cb u0 {1,B} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""Aromatics NNI correction for ortho position.""", + longDesc = +u""" + +""", +) + +entry( + index = 2, + label = "o_OH_CHO", + group = +""" +1 *1 Cb u0 {2,B} {3,S} +2 *2 Cb u0 {1,B} {5,S} +3 O u0 {1,S} {4,S} +4 H u0 {3,S} +5 C u0 {2,S} {6,S} {7,D} +6 H u0 {5,S} +7 O u0 {5,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-2.49, -2.15, -1.77, -1.43, -0.81, -0.33, 0.43],'cal/(mol*K)'), + H298 = (-6.55,'kcal/mol'), + S298 = (-5.09,'cal/(mol*K)'), + ), + shortDesc = u"""This is NNI correction from Ince & Reyniers, AIChE 2015, DOI 10.1002/aic.15008""", + longDesc = +u""" +""", +) + +entry( + index = 3, + label = "o_CHO", + group = +""" +1 *1 Cb u0 {2,B} {3,S} +2 *2 Cb u0 {1,B} +3 C u0 {1,S} {4,S} {5,D} +4 H u0 {3,S} +5 O u0 {3,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 3, + label = "o_CHO_CHO", + group = +""" +1 *1 Cb u0 {2,B} {3,S} +2 *2 Cb u0 {1,B} {5,S} +3 C u0 {1,S} {4,S} {8,D} +4 H u0 {3,S} +5 C u0 {2,S} {6,S} {7,D} +6 H u0 {5,S} +7 O u0 {5,D} +8 O u0 {3,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.20, 0.20, 0.19, 0.17, 0.05, -0.10, -0.30],'cal/(mol*K)'), + H298 = (2.52,'kcal/mol'), + S298 = (0.76,'cal/(mol*K)'), + ), + shortDesc = u"""Half value. This is NNI correction from Ince & Reyniers, AIChE 2015, DOI 10.1002/aic.15008""", + longDesc = +u""" +""", +) + +entry( + index = 4, + label = "o_MeO", + group = +""" +1 *1 Cb u0 {2,B} {3,S} +2 *2 Cb u0 {1,B} +3 O u0 {1,S} {4,S} +4 C u0 {3,S} {5,S} {6,S} {7,S} +5 H u0 {4,S} +6 H u0 {4,S} +7 H u0 {4,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 4, + label = "o_MeO_MeO", + group = +""" +1 *1 Cb u0 {2,B} {3,S} +2 *2 Cb u0 {1,B} {8,S} +3 O u0 {1,S} {4,S} +4 C u0 {3,S} {5,S} {6,S} {7,S} +5 H u0 {4,S} +6 H u0 {4,S} +7 H u0 {4,S} +8 O u0 {2,S} {9,S} +9 C u0 {8,S} {10,S} {11,S} {12,S} +10 H u0 {9,S} +11 H u0 {9,S} +12 H u0 {9,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.00, -0.41, -0.56, -0.60, -0.53, -0.44, -0.26],'cal/(mol*K)'), + H298 = (1.76,'kcal/mol'), + S298 = (0.93,'cal/(mol*K)'), + ), + shortDesc = u"""Half value. This is NNI correction from Ince & Reyniers, AIChE 2015, DOI 10.1002/aic.15008""", + longDesc = +u""" +""", +) + +entry( + index = 5, + label = "o_CHO_vinyl", + group = +""" +1 *1 Cb u0 {2,B} {3,S} +2 *2 Cb u0 {1,B} {6,S} +3 C u0 {1,S} {4,S} {5,D} +4 H u0 {3,S} +5 O u0 {3,D} +6 C u0 {2,S} {7,D} {8,S} +7 C u0 {6,D} {9,S} {10,S} +8 H u0 {6,S} +9 H u0 {7,S} +10 H u0 {7,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.31, 0.38, 0.50, 0.60, 0.57, 0.43, 0.07],'cal/(mol*K)'), + H298 = (2.84,'kcal/mol'), + S298 = (-0.62,'cal/(mol*K)'), + ), + shortDesc = u"""This is NNI correction from Ince & Reyniers, AIChE 2015, DOI 10.1002/aic.15008""", + longDesc = +u""" +""", +) + +entry( + index = 6, + label = "o_vinyl", + group = +""" +1 *1 Cb u0 {2,B} {3,S} +2 *2 Cb u0 {1,B} +3 C u0 {1,S} {4,S} {5,D} +4 H u0 {3,S} +5 C u0 {3,D} {6,S} {7,S} +6 H u0 {5,S} +7 H u0 {5,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 6, + label = "o_vinyl_vinyl", + group = +""" +1 *1 Cb u0 {2,B} {3,S} +2 *2 Cb u0 {1,B} {6,S} +3 C u0 {1,S} {4,S} {5,D} +4 H u0 {3,S} +5 C u0 {3,D} {11,S} {12,S} +6 C u0 {2,S} {7,D} {8,S} +7 C u0 {6,D} {9,S} {10,S} +8 H u0 {6,S} +9 H u0 {7,S} +10 H u0 {7,S} +11 H u0 {5,S} +12 H u0 {5,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.55, 0.38, 0.25, 0.16, 0.02, -0.02, -0.06],'cal/(mol*K)'), + H298 = (0.97,'kcal/mol'), + S298 = (-0.27,'cal/(mol*K)'), + ), + shortDesc = u"""Half value. This is NNI correction from Ince & Reyniers, AIChE 2015, DOI 10.1002/aic.15008""", + longDesc = +u""" +""", +) + +entry( + index = 7, + label = "o_CHO_CH3", + group = +""" +1 *1 Cb u0 {2,B} {3,S} +2 *2 Cb u0 {1,B} {6,S} +3 C u0 {1,S} {4,S} {5,D} +4 H u0 {3,S} +5 O u0 {3,D} +6 C u0 {2,S} {7,S} {8,S} {9,S} +7 H u0 {6,S} +8 H u0 {6,S} +9 H u0 {6,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.96, 0.72, 0.48, 0.26, 0.00, -0.14, -0.22],'cal/(mol*K)'), + H298 = (1.94,'kcal/mol'), + S298 = (-0.57,'cal/(mol*K)'), + ), + shortDesc = u"""This is NNI correction from Ince & Reyniers, AIChE 2015, DOI 10.1002/aic.15008""", + longDesc = +u""" +""", +) + +entry( + index = 8, + label = "o_CHO_C2H5", + group = +""" +1 *1 Cb u0 {2,B} {3,S} +2 *2 Cb u0 {1,B} {6,S} +3 C u0 {1,S} {4,S} {5,D} +4 H u0 {3,S} +5 O u0 {3,D} +6 C u0 {2,S} {7,S} {8,S} {9,S} +7 H u0 {6,S} +8 H u0 {6,S} +9 C u0 {6,S} {10,S} {11,S} {12,S} +10 H u0 {9,S} +11 H u0 {9,S} +12 H u0 {9,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.96, 0.72, 0.48, 0.26, 0.00, -0.14, -0.22],'cal/(mol*K)'), + H298 = (1.94,'kcal/mol'), + S298 = (-0.57,'cal/(mol*K)'), + ), + shortDesc = u"""This is NNI correction from Ince & Reyniers, AIChE 2015, DOI 10.1002/aic.15008""", + longDesc = +u""" +""", +) + +entry( + index = 9, + label = "o_vinyl_CH3", + group = +""" +1 *1 Cb u0 {2,B} {3,S} +2 *2 Cb u0 {1,B} {8,S} +3 C u0 {1,S} {4,S} {5,D} +4 H u0 {3,S} +5 C u0 {3,D} {6,S} {7,S} +6 H u0 {5,S} +7 H u0 {5,S} +8 C u0 {2,S} {9,S} {10,S} {11,S} +9 H u0 {8,S} +10 H u0 {8,S} +11 H u0 {8,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([1.36, 1.34, 1.17, 1.00, 0.69, 0.50, 0.24],'cal/(mol*K)'), + H298 = (1.10,'kcal/mol'), + S298 = (-1.36,'cal/(mol*K)'), + ), + shortDesc = u"""This is NNI correction from Ince & Reyniers, AIChE 2015, DOI 10.1002/aic.15008""", + longDesc = +u""" +""", +) + +entry( + index = 10, + label = "o_vinyl_C2H5", + group = +""" +1 *1 Cb u0 {2,B} {3,S} +2 *2 Cb u0 {1,B} {8,S} +3 C u0 {1,S} {4,S} {5,D} +4 H u0 {3,S} +5 C u0 {3,D} {6,S} {7,S} +6 H u0 {5,S} +7 H u0 {5,S} +8 C u0 {2,S} {9,S} {10,S} {11,S} +9 H u0 {8,S} +10 H u0 {8,S} +11 C u0 {8,S} {12,S} {13,S} {14,S} +12 H u0 {11,S} +13 H u0 {11,S} +14 H u0 {11,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([1.36, 1.34, 1.17, 1.00, 0.69, 0.50, 0.24],'cal/(mol*K)'), + H298 = (1.10,'kcal/mol'), + S298 = (-1.36,'cal/(mol*K)'), + ), + shortDesc = u"""This is NNI correction from Ince & Reyniers, AIChE 2015, DOI 10.1002/aic.15008""", + longDesc = +u""" +""", +) + +entry( + index = 11, + label = "o_CHO_MeO", + group = +""" +1 *1 Cb u0 {2,B} {3,S} +2 *2 Cb u0 {1,B} {6,S} +3 C u0 {1,S} {4,S} {5,D} +4 H u0 {3,S} +5 O u0 {3,D} +6 O u0 {2,S} {7,S} +7 C u0 {6,S} {8,S} {9,S} {10,S} +8 H u0 {7,S} +9 H u0 {7,S} +10 H u0 {7,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-0.62, 0.07, 0.62, 0.93, 0.98, 0.79, 0.31],'cal/(mol*K)'), + H298 = (1.89,'kcal/mol'), + S298 = (-0.41,'cal/(mol*K)'), + ), + shortDesc = u"""This is NNI correction from Ince & Reyniers, AIChE 2015, DOI 10.1002/aic.15008""", + longDesc = +u""" +""", +) + +entry( + index = 12, + label = "o_CH3", + group = +""" +1 *1 Cb u0 {2,B} {3,S} +2 *2 Cb u0 {1,B} +3 C u0 {1,S} {4,S} {5,S} {6,S} +4 H u0 {3,S} +5 H u0 {3,S} +6 H u0 {3,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 12, + label = "o_CH3_CH3", + group = +""" +1 *1 Cb u0 {2,B} {3,S} +2 *2 Cb u0 {1,B} {7,S} +3 C u0 {1,S} {4,S} {5,S} {6,S} +4 H u0 {3,S} +5 H u0 {3,S} +6 H u0 {3,S} +7 C u0 {2,S} {8,S} {9,S} {10,S} +8 H u0 {7,S} +9 H u0 {7,S} +10 H u0 {7,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.39, 0.35, 0.31, 0.30, 0.27, 0.24, 0.18],'cal/(mol*K)'), + H298 = (0.50,'kcal/mol'), + S298 = (-0.79,'cal/(mol*K)'), + ), + shortDesc = u"""Half value. This is NNI correction from Ince & Reyniers, AIChE 2015, DOI 10.1002/aic.15008""", + longDesc = +u""" +""", +) + +entry( + index = 13, + label = "o_CH3_C2H5", + group = +""" +1 *1 Cb u0 {2,B} {3,S} +2 *2 Cb u0 {1,B} {7,S} +3 C u0 {1,S} {4,S} {5,S} {6,S} +4 H u0 {3,S} +5 H u0 {3,S} +6 H u0 {3,S} +7 C u0 {2,S} {8,S} {9,S} {10,S} +8 H u0 {7,S} +9 H u0 {7,S} +10 C u0 {7,S} {11,S} {12,S} {13,S} +11 H u0 {10,S} +12 H u0 {10,S} +13 H u0 {10,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.79, 0.69, 0.62, 0.60, 0.55, 0.48, 0.36],'cal/(mol*K)'), + H298 = (1.00,'kcal/mol'), + S298 = (-1.58,'cal/(mol*K)'), + ), + shortDesc = u"""This is NNI correction from Ince & Reyniers, AIChE 2015, DOI 10.1002/aic.15008""", + longDesc = +u""" +""", +) + +entry( + index = 14, + label = "o_C2H5", + group = +""" +1 *1 Cb u0 {2,B} {3,S} +2 *2 Cb u0 {1,B} +3 C u0 {1,S} {4,S} {5,S} {6,S} +4 H u0 {3,S} +5 H u0 {3,S} +6 C u0 {3,S} {7,S} {8,S} {9,S} +7 H u0 {6,S} +8 H u0 {6,S} +9 H u0 {6,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 14, + label = "o_C2H5_C2H5", + group = +""" +1 *1 Cb u0 {2,B} {3,S} +2 *2 Cb u0 {1,B} {7,S} +3 C u0 {1,S} {4,S} {5,S} {6,S} +4 H u0 {3,S} +5 H u0 {3,S} +6 C u0 {3,S} {14,S} {15,S} {16,S} +7 C u0 {2,S} {8,S} {9,S} {10,S} +8 H u0 {7,S} +9 H u0 {7,S} +10 C u0 {7,S} {11,S} {12,S} {13,S} +11 H u0 {10,S} +12 H u0 {10,S} +13 H u0 {10,S} +14 H u0 {6,S} +15 H u0 {6,S} +16 H u0 {6,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.39, 0.35, 0.31, 0.30, 0.27, 0.24, 0.18],'cal/(mol*K)'), + H298 = (0.50,'kcal/mol'), + S298 = (-0.79,'cal/(mol*K)'), + ), + shortDesc = u"""Half value. This is NNI correction from Ince & Reyniers, AIChE 2015, DOI 10.1002/aic.15008""", + longDesc = +u""" +""", +) + +entry( + index = 15, + label = "o_OH", + group = +""" +1 *1 Cb u0 {2,B} {3,S} +2 *2 Cb u0 {1,B} +3 O u0 {1,S} {4,S} +4 H u0 {3,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 15, + label = "o_OH_OH", + group = +""" +1 *1 Cb u0 {2,B} {3,S} +2 *2 Cb u0 {1,B} {5,S} +3 O u0 {1,S} {4,S} +4 H u0 {3,S} +5 O u0 {2,S} {6,S} +6 H u0 {5,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-0.32, -0.18, 0.02, 0.24, 0.50, 0.57, 0.44],'cal/(mol*K)'), + H298 = (-0.36,'kcal/mol'), + S298 = (-0.67,'cal/(mol*K)'), + ), + shortDesc = u"""Half value. This is NNI correction from Ince & Reyniers, AIChE 2015, DOI 10.1002/aic.15008""", + longDesc = +u""" +""", +) + +entry( + index = 16, + label = "o_OH_MeO", + group = +""" +1 *1 Cb u0 {2,B} {3,S} +2 *2 Cb u0 {1,B} {5,S} +3 O u0 {1,S} {4,S} +4 H u0 {3,S} +5 O u0 {2,S} {6,S} +6 C u0 {5,S} {7,S} {8,S} {9,S} +7 H u0 {6,S} +8 H u0 {6,S} +9 H u0 {6,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-0.65, -0.36, 0.05, 0.48, 1.00, 1.15, 0.88],'cal/(mol*K)'), + H298 = (-0.72,'kcal/mol'), + S298 = (-1.34,'cal/(mol*K)'), + ), + shortDesc = u"""This is NNI correction from Ince & Reyniers, AIChE 2015, DOI 10.1002/aic.15008""", + longDesc = +u""" +""", +) + +entry( + index = 17, + label = "o_OH_vinyl", + group = +""" +1 *1 Cb u0 {2,B} {3,S} +2 *2 Cb u0 {1,B} {5,S} +3 O u0 {1,S} {4,S} +4 H u0 {3,S} +5 C u0 {2,S} {6,D} {7,S} +6 C u0 {5,D} {8,S} {9,S} +7 H u0 {5,S} +8 H u0 {6,S} +9 H u0 {6,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.60, 0.65, 0.62, 0.60, 0.50, 0.43, 0.29],'cal/(mol*K)'), + H298 = (0.62,'kcal/mol'), + S298 = (-0.79,'cal/(mol*K)'), + ), + shortDesc = u"""This is NNI correction from Ince & Reyniers, AIChE 2015, DOI 10.1002/aic.15008""", + longDesc = +u""" +""", +) + +entry( + index = 18, + label = "o_MeO_vinyl", + group = +""" +1 *1 Cb u0 {2,B} {3,S} +2 *2 Cb u0 {1,B} {5,S} +3 O u0 {1,S} {4,S} +4 C u0 {3,S} {10,S} {11,S} {12,S} +5 C u0 {2,S} {6,D} {7,S} +6 C u0 {5,D} {8,S} {9,S} +7 H u0 {5,S} +8 H u0 {6,S} +9 H u0 {6,S} +10 H u0 {4,S} +11 H u0 {4,S} +12 H u0 {4,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.60, 0.65, 0.62, 0.60, 0.50, 0.43, 0.29],'cal/(mol*K)'), + H298 = (0.62,'kcal/mol'), + S298 = (-0.79,'cal/(mol*K)'), + ), + shortDesc = u"""This is NNI correction from Ince & Reyniers, AIChE 2015, DOI 10.1002/aic.15008""", + longDesc = +u""" +""", +) + +entry( + index = 2, + label = "o_OCH2j", + group = +""" +1 *1 Cb u0 {2,B} {3,S} +2 *2 Cb u0 {1,B} +3 O u0 {1,S} {4,S} +4 C u1 {3,S} {5,S} {6,S} +5 H u0 {4,S} +6 H u0 {4,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 2, + label = "o_OCH2j_CHO", + group = +""" +1 *1 Cb u0 {2,B} {3,S} +2 *2 Cb u0 {1,B} {7,S} +3 O u0 {1,S} {4,S} +4 C u1 {3,S} {5,S} {6,S} +5 H u0 {4,S} +6 H u0 {4,S} +7 C u0 {2,S} {8,S} {9,D} +8 H u0 {7,S} +9 O u0 {7,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-0.53, 1.20, 1.43, 1.39, 1.00, 0.62, 0.12],'cal/(mol*K)'), + H298 = (1.67,'kcal/mol'), + S298 = (-1.15,'cal/(mol*K)'), + ), + shortDesc = u"""NNI2. This is NNI correction from Ince & Reyniers, AIChE 2016, reviewing""", + longDesc = +u""" +""", +) + +entry( + index = 3, + label = "o_OCH2j_OCH3", + group = +""" +1 *1 Cb u0 {2,B} {3,S} +2 *2 Cb u0 {1,B} {7,S} +3 O u0 {1,S} {4,S} +4 C u1 {3,S} {5,S} {6,S} +5 H u0 {4,S} +6 H u0 {4,S} +7 O u0 {2,S} {8,S} +8 C u0 {7,S} {9,S} {10,S} {11,S} +9 H u0 {8,S} +10 H u0 {8,S} +11 H u0 {8,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.93, 0.22, -0.22, -0.36, -0.33, -0.29, -0.14],'cal/(mol*K)'), + H298 = (2.75,'kcal/mol'), + S298 = (0.29,'cal/(mol*K)'), + ), + shortDesc = u"""NNI3. This is NNI correction from Ince & Reyniers, AIChE 2016, reviewing""", + longDesc = +u""" +""", +) + +entry( + index = 4, + label = "o_Oj", + group = +""" +1 *1 Cb u0 {2,B} {3,S} +2 *2 Cb u0 {1,B} +3 O u1 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 4, + label = "o_Oj_OH", + group = +""" +1 *1 Cb u0 {2,B} {3,S} +2 *2 Cb u0 {1,B} {4,S} +3 O u1 {1,S} +4 O u0 {2,S} {5,S} +5 H u0 {4,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-2.06, -1.84, -1.58, -1.27, -0.74, -0.31, 0.38],'cal/(mol*K)'), + H298 = (-8.87,'kcal/mol'), + S298 = (-2.53,'cal/(mol*K)'), + ), + shortDesc = u"""NNI4. This is NNI correction from Ince & Reyniers, AIChE 2016, reviewing""", + longDesc = +u""" +""", +) + +entry( + index = 5, + label = "o_Oj_OCH3", + group = +""" +1 *1 Cb u0 {2,B} {3,S} +2 *2 Cb u0 {1,B} {4,S} +3 O u1 {1,S} +4 O u0 {2,S} {5,S} +5 C u0 {4,S} {6,S} {7,S} {8,S} +6 H u0 {5,S} +7 H u0 {5,S} +8 H u0 {5,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-0.60, -0.62, -0.53, -0.33, -0.07, 0.05, 0.12],'cal/(mol*K)'), + H298 = (-1.53,'kcal/mol'), + S298 = (-0.10,'cal/(mol*K)'), + ), + shortDesc = u"""NNI5. This is NNI correction from Ince & Reyniers, AIChE 2016, reviewing""", + longDesc = +u""" +""", +) + +entry( + index = 6, + label = "o_Oj_CHO", + group = +""" +1 *1 Cb u0 {2,B} {3,S} +2 *2 Cb u0 {1,B} {4,S} +3 O u1 {1,S} +4 C u0 {2,S} {5,S} {6,D} +5 H u0 {4,S} +6 O u0 {4,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-0.22, -0.02, 0.19, 0.41, 0.69, 0.69, 0.41],'cal/(mol*K)'), + H298 = (1.36,'kcal/mol'), + S298 = (-0.10,'cal/(mol*K)'), + ), + shortDesc = u"""NNI8. This is NNI correction from Ince & Reyniers, AIChE 2016, reviewing""", + longDesc = +u""" +""", +) + +entry( + index = 7, + label = "o_Oj_C=C", + group = +""" +1 *1 Cb u0 {2,B} {3,S} +2 *2 Cb u0 {1,B} {4,S} +3 O u1 {1,S} +4 C u0 {2,S} {5,S} {6,D} +5 H u0 {4,S} +6 C u0 {4,D} {7,S} {8,S} +7 H u0 {6,S} +8 H u0 {6,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0, 0, 0.02, 0.10, 0.24, 0.31, 0.36],'cal/(mol*K)'), + H298 = (-1.53,'kcal/mol'), + S298 = (-0.88,'cal/(mol*K)'), + ), + shortDesc = u"""NNI10. This is NNI correction from Ince & Reyniers, AIChE 2016, reviewing""", + longDesc = +u""" +""", +) + +entry( + index = 8, + label = "o_Oj_Cs", + group = +""" +1 *1 Cb u0 {2,B} {3,S} +2 *2 Cb u0 {1,B} {4,S} +3 O u1 {1,S} +4 C u0 {2,S} {5,S} {6,S} {7,S} +5 H u0 {4,S} +6 H u0 {4,S} +7 [H,Cs] u0 {4,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-0.14, -0.12, -0.10, -0.05, -0.05, -0.02, -0.05],'cal/(mol*K)'), + H298 = (-2.06,'kcal/mol'), + S298 = (0.26,'cal/(mol*K)'), + ), + shortDesc = u"""NNI12. This is NNI correction from Ince & Reyniers, AIChE 2016, reviewing""", + longDesc = +u""" +""", +) + +entry( + index = 9, + label = "o_Cj=O", + group = +""" +1 *1 Cb u0 {2,B} {3,S} +2 *2 Cb u0 {1,B} +3 C u1 {1,S} {4,D} +4 O u0 {3,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 9, + label = "o_Cj=O_OH", + group = +""" +1 *1 Cb u0 {2,B} {3,S} +2 *2 Cb u0 {1,B} {5,S} +3 C u1 {1,S} {4,D} +4 O u0 {3,D} +5 O u0 {2,S} {6,S} +6 H u0 {5,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-1.53, -1.08, -0.69, -0.24, 0.55, 1.12, 1.65],'cal/(mol*K)'), + H298 = (-4.02,'kcal/mol'), + S298 = (-4.57,'cal/(mol*K)'), + ), + shortDesc = u"""NNI14. This is NNI correction from Ince & Reyniers, AIChE 2016, reviewing""", + longDesc = +u""" +""", +) + +entry( + index = 9, + label = "o_Cj=O_OCH3", + group = +""" +1 *1 Cb u0 {2,B} {3,S} +2 *2 Cb u0 {1,B} {5,S} +3 C u1 {1,S} {4,D} +4 O u0 {3,D} +5 O u0 {2,S} {6,S} +6 C u0 {5,S} {7,S} {8,S} {9,S} +7 H u0 {6,S} +8 H u0 {6,S} +9 H u0 {6,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.60, 0.33, 0.10, 0, -0.14, -0.19, -0.17],'cal/(mol*K)'), + H298 = (1.77,'kcal/mol'), + S298 = (0.57,'cal/(mol*K)'), + ), + shortDesc = u"""NNI16. This is NNI correction from Ince & Reyniers, AIChE 2016, reviewing""", + longDesc = +u""" +""", +) + +entry( + index = 10, + label = "o_Cj=O_C=C", + group = +""" +1 *1 Cb u0 {2,B} {3,S} +2 *2 Cb u0 {1,B} {5,S} +3 C u1 {1,S} {4,D} +4 O u0 {3,D} +5 C u0 {2,S} {6,D} {9,S} +6 C u0 {5,D} {7,S} {8,S} +7 H u0 {6,S} +8 H u0 {6,S} +9 H u0 {5,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.76, 0.84, 0.76, 0.62, 0.36, 0.14, 0.02],'cal/(mol*K)'), + H298 = (0.96,'kcal/mol'), + S298 = (-1.39,'cal/(mol*K)'), + ), + shortDesc = u"""NNI19. This is NNI correction from Ince & Reyniers, AIChE 2016, reviewing""", + longDesc = +u""" +""", +) + +entry( + index = 11, + label = "o_C=Cj", + group = +""" +1 *1 Cb u0 {2,B} {3,S} +2 *2 Cb u0 {1,B} +3 C u0 {1,S} {4,D} {5,S} +4 C u1 {3,D} {6,S} +5 H u0 {3,S} +6 H u0 {4,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 11, + label = "o_C=Cj_OH", + group = +""" +1 *1 Cb u0 {2,B} {3,S} +2 *2 Cb u0 {1,B} {7,S} +3 C u0 {1,S} {4,D} {5,S} +4 C u1 {3,D} {6,S} +5 H u0 {3,S} +6 H u0 {4,S} +7 O u0 {2,S} {8,S} +8 H u0 {7,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-1.31, -0.69, 0.14, 1.10, 2.41, 2.87, 2.25],'cal/(mol*K)'), + H298 = (-3.39,'kcal/mol'), + S298 = (-4.21,'cal/(mol*K)'), + ), + shortDesc = u"""NNI20. This is NNI correction from Ince & Reyniers, AIChE 2016, reviewing""", + longDesc = +u""" +""", +) + +entry( + index = 12, + label = "o_C=Cj_CHO", + group = +""" +1 *1 Cb u0 {2,B} {3,S} +2 *2 Cb u0 {1,B} {7,S} +3 C u0 {1,S} {4,D} {5,S} +4 C u1 {3,D} {6,S} +5 H u0 {3,S} +6 H u0 {4,S} +7 C u0 {2,S} {8,S} {9,D} +8 H u0 {7,S} +9 O u0 {7,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.53, 0.81, 0.86, 0.79, 0.57, 0.43, 0.24],'cal/(mol*K)'), + H298 = (3.49,'kcal/mol'), + S298 = (-1.29,'cal/(mol*K)'), + ), + shortDesc = u"""NNI21. This is NNI correction from Ince & Reyniers, AIChE 2016, reviewing""", + longDesc = +u""" +""", +) + +entry( + index = 13, + label = "o_C=Cj_C=C", + group = +""" +1 *1 Cb u0 {2,B} {3,S} +2 *2 Cb u0 {1,B} {7,S} +3 C u0 {1,S} {4,D} {5,S} +4 C u1 {3,D} {6,S} +5 H u0 {3,S} +6 H u0 {4,S} +7 C u0 {2,S} {8,S} {9,D} +8 H u0 {7,S} +9 C u0 {7,D} {10,S} {11,S} +10 H u0 {9,S} +11 H u0 {9,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.48, 0.60, 0.53, 0.43, 0.26, 0.17, 0.07],'cal/(mol*K)'), + H298 = (1.82,'kcal/mol'), + S298 = (-1.31,'cal/(mol*K)'), + ), + shortDesc = u"""NNI22. This is NNI correction from Ince & Reyniers, AIChE 2016, reviewing""", + longDesc = +u""" +""", +) + +entry( + index = 14, + label = "o_C=Cj_Cs", + group = +""" +1 *1 Cb u0 {2,B} {3,S} +2 *2 Cb u0 {1,B} {7,S} +3 C u0 {1,S} {4,D} {5,S} +4 C u1 {3,D} {6,S} +5 H u0 {3,S} +6 H u0 {4,S} +7 C u0 {2,S} {8,S} {9,S} {10,S} +8 H u0 {7,S} +9 H u0 {7,S} +10 [H,Cs] u0 {7,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.69, 0.65, 0.50, 0.36, 0.14, 0.07, -0.02],'cal/(mol*K)'), + H298 = (1.00,'kcal/mol'), + S298 = (-0.91,'cal/(mol*K)'), + ), + shortDesc = u"""NNI23. This is NNI correction from Ince & Reyniers, AIChE 2016, reviewing""", + longDesc = +u""" +""", +) + +entry( + index = 15, + label = "o_Csj", + group = +""" +1 *1 Cb u0 {2,B} {3,S} +2 *2 Cb u0 {1,B} +3 C u1 {1,S} {4,S} {5,S} +4 H u0 {3,S} +5 [H,Cs] u0 {3,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 15, + label = "o_Csj_C=C", + group = +""" +1 *1 Cb u0 {2,B} {3,S} +2 *2 Cb u0 {1,B} {6,S} +3 C u1 {1,S} {4,S} {5,S} +4 H u0 {3,S} +5 [H,Cs] u0 {3,S} +6 C u0 {2,S} {7,S} {8,D} +7 H u0 {6,S} +8 C u0 {6,D} {9,S} {10,S} +9 H u0 {8,S} +10 H u0 {8,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.43, 0.29, 0.14, 0.02, -0.12, -0.17, -0.17],'cal/(mol*K)'), + H298 = (1.60,'kcal/mol'), + S298 = (-0.12,'cal/(mol*K)'), + ), + shortDesc = u"""NNI26. This is NNI correction from Ince & Reyniers, AIChE 2016, reviewing""", + longDesc = +u""" +""", +) + +entry( + index = 16, + label = "o_Csj_CHO", + group = +""" +1 *1 Cb u0 {2,B} {3,S} +2 *2 Cb u0 {1,B} {6,S} +3 C u1 {1,S} {4,S} {5,S} +4 H u0 {3,S} +5 [H,Cs] u0 {3,S} +6 C u0 {2,S} {7,S} {8,D} +7 H u0 {6,S} +8 O u0 {6,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.43, 0.50, 0.43, 0.29, 0.10, -0.05, -0.12],'cal/(mol*K)'), + H298 = (1.31,'kcal/mol'), + S298 = (0.45,'cal/(mol*K)'), + ), + shortDesc = u"""NNI28. This is NNI correction from Ince & Reyniers, AIChE 2016, reviewing""", + longDesc = +u""" +""", +) + +entry( + index = 17, + label = "o_Csj_Cs", + group = +""" +1 *1 Cb u0 {2,B} {3,S} +2 *2 Cb u0 {1,B} {6,S} +3 C u1 {1,S} {4,S} {5,S} +4 H u0 {3,S} +5 [H,Cs] u0 {3,S} +6 C u0 {2,S} {7,S} {8,S} {9,S} +7 H u0 {6,S} +8 H u0 {6,S} +9 [H,Cs] u0 {6,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.81, 0.62, 0.43, 0.29, 0.12, 0.07, 0.00],'cal/(mol*K)'), + H298 = (0.65,'kcal/mol'), + S298 = (-0.86,'cal/(mol*K)'), + ), + shortDesc = u"""NNI29. This is NNI correction from Ince & Reyniers, AIChE 2016, reviewing""", + longDesc = +u""" +""", +) + +entry( + index = 0, + label = "aromatic-meta", + group = +""" +1 *1 Cb u0 {2,B} +2 Cb u0 {1,B} {3,B} +3 *2 Cb u0 {2,B} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""Aromatics NNI correction for meta position""", + longDesc = +u""" + +""", +) + +entry( + index = 20, + label = "m_CHO_CHO", + group = +""" +1 *1 Cb u0 {2,B} {4,S} +2 Cb u0 {1,B} {3,B} +3 *2 Cb u0 {2,B} {7,S} +4 C u0 {1,S} {5,D} {6,S} +5 O u0 {4,D} +6 H u0 {4,S} +7 C u0 {3,S} {8,D} {9,S} +8 O u0 {7,D} +9 H u0 {7,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.20, 0.12, 0.06, 0.01, -0.05, -0.08, -0.10],'cal/(mol*K)'), + H298 = (0.57,'kcal/mol'), + S298 = (0.01,'cal/(mol*K)'), + ), + shortDesc = u"""Half value. Aromatics NNI correction.""", + longDesc = +u""" +""", +) + +entry( + index = 19, + label = "m_Oj_OCH3", + group = +""" +1 *1 Cb u0 {2,B} {4,S} +2 Cb u0 {1,B} {3,B} +3 *2 Cb u0 {2,B} {5,S} +4 O u1 {1,S} +5 O u0 {3,S} {6,S} +6 C u0 {5,S} {7,S} {8,S} {9,S} +7 H u0 {6,S} +8 H u0 {6,S} +9 H u0 {6,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.22, 0.76, 0.98, 1.03, 0.81, 0.55, 0.22],'cal/(mol*K)'), + H298 = (-1.65,'kcal/mol'), + S298 = (-1.00,'cal/(mol*K)'), + ), + shortDesc = u"""NNI6. This is NNI correction from Ince & Reyniers, AIChE 2016, reviewing""", + longDesc = +u""" +""", +) + +entry( + index = 20, + label = "m_Oj_CHO", + group = +""" +1 *1 Cb u0 {2,B} {4,S} +2 Cb u0 {1,B} {3,B} +3 *2 Cb u0 {2,B} {5,S} +4 O u1 {1,S} +5 C u0 {3,S} {6,D} {7,S} +6 O u0 {5,D} +7 H u0 {5,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.38, -0.38, -0.38, -0.38, 0.29, 0.22, 0.12],'cal/(mol*K)'), + H298 = (1.12,'kcal/mol'), + S298 = (0.86,'cal/(mol*K)'), + ), + shortDesc = u"""NNI9. This is NNI correction from Ince & Reyniers, AIChE 2016, reviewing""", + longDesc = +u""" +""", +) + +entry( + index = 21, + label = "m_Cj=O_CHO", + group = +""" +1 *1 Cb u0 {2,B} {4,S} +2 Cb u0 {1,B} {3,B} +3 *2 Cb u0 {2,B} {6,S} +4 C u1 {1,S} {5,D} +5 O u0 {4,D} +6 C u0 {3,S} {7,D} {8,S} +7 O u0 {6,D} +8 H u0 {6,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.07, 0.17, 0.17, 0.12, 0.00, -0.07, 0.02],'cal/(mol*K)'), + H298 = (1.10,'kcal/mol'), + S298 = (0.81,'cal/(mol*K)'), + ), + shortDesc = u"""NNI17. This is NNI correction from Ince & Reyniers, AIChE 2016, reviewing""", + longDesc = +u""" +""", +) + +entry( + index = 0, + label = "aromatic-para", + group = +""" +1 *1 Cb u0 {2,B} +2 Cb u0 {1,B} {3,B} +3 Cb u0 {2,B} {4,B} +4 *2 Cb u0 {3,B} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""Aromatics NNI correction for para position.""", + longDesc = +u""" +""", +) + +entry( + index = 22, + label = "p_OH", + group = +""" +1 *1 Cb u0 {2,B} {5,S} +2 Cb u0 {1,B} {3,B} +3 Cb u0 {2,B} {4,B} +4 *2 Cb u0 {3,B} +5 O u0 {1,S} {6,S} +6 H u0 {5,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +""", +) + +entry( + index = 22, + label = "p_OH_OH", + group = +""" +1 *1 Cb u0 {2,B} {5,S} +2 Cb u0 {1,B} {3,B} +3 Cb u0 {2,B} {4,B} +4 *2 Cb u0 {3,B} {7,S} +5 O u0 {1,S} {6,S} +6 H u0 {5,S} +7 O u0 {4,S} {8,S} +8 H u0 {7,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.20, 0.05, -0.10, -0.20, -0.27, -0.27, -0.20],'cal/(mol*K)'), + H298 = (0.87,'kcal/mol'), + S298 = (0.48,'cal/(mol*K)'), + ), + shortDesc = u"""Half value. This is NNI correction from Ince & Reyniers, AIChE 2015, DOI 10.1002/aic.15008""", + longDesc = +u""" +""", +) + +entry( + index = 23, + label = "p_OH_MeO", + group = +""" +1 *1 Cb u0 {2,B} {5,S} +2 Cb u0 {1,B} {3,B} +3 Cb u0 {2,B} {4,B} +4 *2 Cb u0 {3,B} {7,S} +5 O u0 {1,S} {6,S} +6 H u0 {5,S} +7 O u0 {4,S} {8,S} +8 C u0 {7,S} {9,S} {10,S} {11,S} +9 H u0 {8,S} +10 H u0 {8,S} +11 H u0 {8,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.41, 0.10, -0.19, -0.41, -0.55, -0.55, -0.41],'cal/(mol*K)'), + H298 = (1.74,'kcal/mol'), + S298 = (0.96,'cal/(mol*K)'), + ), + shortDesc = u"""This is NNI correction from Ince & Reyniers, AIChE 2015, DOI 10.1002/aic.15008""", + longDesc = +u""" +""", +) + +entry( + index = 24, + label = "p_MeO", + group = +""" +1 *1 Cb u0 {2,B} {5,S} +2 Cb u0 {1,B} {3,B} +3 Cb u0 {2,B} {4,B} +4 *2 Cb u0 {3,B} +5 O u0 {1,S} {6,S} +6 C u0 {5,S} {7,S} {8,S} {9,S} +7 H u0 {6,S} +8 H u0 {6,S} +9 H u0 {6,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +""", +) + +entry( + index = 24, + label = "p_MeO_MeO", + group = +""" +1 *1 Cb u0 {2,B} {5,S} +2 Cb u0 {1,B} {3,B} +3 Cb u0 {2,B} {4,B} +4 *2 Cb u0 {3,B} {7,S} +5 O u0 {1,S} {6,S} +6 C u0 {5,S} {12,S} {13,S} {14,S} +7 O u0 {4,S} {8,S} +8 C u0 {7,S} {9,S} {10,S} {11,S} +9 H u0 {8,S} +10 H u0 {8,S} +11 H u0 {8,S} +12 H u0 {6,S} +13 H u0 {6,S} +14 H u0 {6,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.20, 0.05, -0.10, -0.20, -0.27, -0.27, -0.20],'cal/(mol*K)'), + H298 = (0.87,'kcal/mol'), + S298 = (0.48,'cal/(mol*K)'), + ), + shortDesc = u"""Half value. This is NNI correction from Ince & Reyniers, AIChE 2015, DOI 10.1002/aic.15008""", + longDesc = +u""" +""", +) + +entry( + index = 25, + label = "p_CHO", + group = +""" +1 *1 Cb u0 {2,B} {5,S} +2 Cb u0 {1,B} {3,B} +3 Cb u0 {2,B} {4,B} +4 *2 Cb u0 {3,B} +5 C u0 {1,S} {6,S} {7,D} +6 H u0 {5,S} +7 O u0 {5,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +""", +) + +entry( + index = 25, + label = "p_CHO_CHO", + group = +""" +1 *1 Cb u0 {2,B} {5,S} +2 Cb u0 {1,B} {3,B} +3 Cb u0 {2,B} {4,B} +4 *2 Cb u0 {3,B} {7,S} +5 C u0 {1,S} {6,S} {10,D} +6 H u0 {5,S} +7 C u0 {4,S} {8,D} {9,S} +8 O u0 {7,D} +9 H u0 {7,S} +10 O u0 {5,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.22, 0.17, 0.12, 0.08, 0.01, -0.04, -0.11],'cal/(mol*K)'), + H298 = (1.18,'kcal/mol'), + S298 = (-0.10,'cal/(mol*K)'), + ), + shortDesc = u"""Half value. This is NNI correction from Ince & Reyniers, AIChE 2015, DOI 10.1002/aic.15008""", + longDesc = +u""" +""", +) + +entry( + index = 26, + label = "p_OH_CHO", + group = +""" +1 *1 Cb u0 {2,B} {5,S} +2 Cb u0 {1,B} {3,B} +3 Cb u0 {2,B} {4,B} +4 *2 Cb u0 {3,B} {7,S} +5 O u0 {1,S} {6,S} +6 H u0 {5,S} +7 C u0 {4,S} {8,D} {9,S} +8 O u0 {7,D} +9 H u0 {7,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-0.38, -0.24, -0.07, 0.05, 0.22, 0.29, 0.36],'cal/(mol*K)'), + H298 = (-1.10,'kcal/mol'), + S298 = (-0.19,'cal/(mol*K)'), + ), + shortDesc = u"""This is NNI correction from Ince & Reyniers, AIChE 2015, DOI 10.1002/aic.15008""", + longDesc = +u""" +""", +) + +entry( + index = 27, + label = "p_MeO_CHO", + group = +""" +1 *1 Cb u0 {2,B} {5,S} +2 Cb u0 {1,B} {3,B} +3 Cb u0 {2,B} {4,B} +4 *2 Cb u0 {3,B} {7,S} +5 O u0 {1,S} {6,S} +6 C u0 {5,S} {10,S} {11,S} {12,S} +7 C u0 {4,S} {8,D} {9,S} +8 O u0 {7,D} +9 H u0 {7,S} +10 H u0 {6,S} +11 H u0 {6,S} +12 H u0 {6,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-0.38, -0.24, -0.07, 0.05, 0.22, 0.29, 0.36],'cal/(mol*K)'), + H298 = (-1.10,'kcal/mol'), + S298 = (-0.19,'cal/(mol*K)'), + ), + shortDesc = u"""This is NNI correction from Ince & Reyniers, AIChE 2015, DOI 10.1002/aic.15008""", + longDesc = +u""" +""", +) + +entry( + index = 23, + label = "p_OCH2j", + group = +""" +1 *1 Cb u0 {2,B} {5,S} +2 Cb u0 {1,B} {3,B} +3 Cb u0 {2,B} {4,B} +4 *2 Cb u0 {3,B} +5 O u0 {1,S} {6,S} +6 C u1 {5,S} {7,S} {8,S} +7 H u0 {6,S} +8 H u0 {6,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +""", +) + +entry( + index = 23, + label = "p_OCH2j_OH", + group = +""" +1 *1 Cb u0 {2,B} {5,S} +2 Cb u0 {1,B} {3,B} +3 Cb u0 {2,B} {4,B} +4 *2 Cb u0 {3,B} {9,S} +5 O u0 {1,S} {6,S} +6 C u1 {5,S} {7,S} {8,S} +7 H u0 {6,S} +8 H u0 {6,S} +9 O u0 {4,S} {10,S} +10 H u0 {9,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.10, -0.19, -0.43, -0.57, -0.65, -0.60, -0.33],'cal/(mol*K)'), + H298 = (1.43,'kcal/mol'), + S298 = (0.91,'cal/(mol*K)'), + ), + shortDesc = u"""NNI1. This is NNI correction from Ince & Reyniers, AIChE 2016, reviewing""", + longDesc = +u""" +""", +) + +entry( + index = 24, + label = "p_OCH2j_OCH3", + group = +""" +1 *1 Cb u0 {2,B} {5,S} +2 Cb u0 {1,B} {3,B} +3 Cb u0 {2,B} {4,B} +4 *2 Cb u0 {3,B} {9,S} +5 O u0 {1,S} {6,S} +6 C u1 {5,S} {7,S} {8,S} +7 H u0 {6,S} +8 H u0 {6,S} +9 O u0 {4,S} {10,S} +10 C u0 {9,S} {11,S} {12,S} {13,S} +11 H u0 {10,S} +12 H u0 {10,S} +13 H u0 {10,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.10, -0.19, -0.43, -0.57, -0.65, -0.60, -0.33],'cal/(mol*K)'), + H298 = (1.43,'kcal/mol'), + S298 = (0.91,'cal/(mol*K)'), + ), + shortDesc = u"""NNI1. This is NNI correction from Ince & Reyniers, AIChE 2016, reviewing""", + longDesc = +u""" +""", +) + +entry( + index = 25, + label = "p_Oj", + group = +""" +1 *1 Cb u0 {2,B} {5,S} +2 Cb u0 {1,B} {3,B} +3 Cb u0 {2,B} {4,B} +4 *2 Cb u0 {3,B} +5 O u1 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +""", +) + +entry( + index = 25, + label = "p_Oj_OH", + group = +""" +1 *1 Cb u0 {2,B} {5,S} +2 Cb u0 {1,B} {3,B} +3 Cb u0 {2,B} {4,B} +4 *2 Cb u0 {3,B} {6,S} +5 O u1 {1,S} +6 O u0 {4,S} {7,S} +7 H u0 {6,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-0.67, -0.60, -0.45, -0.29, -0.02, 0.17, 0.38],'cal/(mol*K)'), + H298 = (-3.78,'kcal/mol'), + S298 = (-0.67,'cal/(mol*K)'), + ), + shortDesc = u"""NNI7. This is NNI correction from Ince & Reyniers, AIChE 2016, reviewing""", + longDesc = +u""" +""", +) + +entry( + index = 26, + label = "p_Oj_OCH3", + group = +""" +1 *1 Cb u0 {2,B} {5,S} +2 Cb u0 {1,B} {3,B} +3 Cb u0 {2,B} {4,B} +4 *2 Cb u0 {3,B} {6,S} +5 O u1 {1,S} +6 O u0 {4,S} {7,S} +7 C u0 {6,S} {8,S} {9,S} {10,S} +8 H u0 {7,S} +9 H u0 {7,S} +10 H u0 {7,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-0.67, -0.60, -0.45, -0.29, -0.02, 0.17, 0.38],'cal/(mol*K)'), + H298 = (-3.78,'kcal/mol'), + S298 = (-0.67,'cal/(mol*K)'), + ), + shortDesc = u"""NNI7. This is NNI correction from Ince & Reyniers, AIChE 2016, reviewing""", + longDesc = +u""" +""", +) + +entry( + index = 27, + label = "p_Oj_C=C", + group = +""" +1 *1 Cb u0 {2,B} {5,S} +2 Cb u0 {1,B} {3,B} +3 Cb u0 {2,B} {4,B} +4 *2 Cb u0 {3,B} {6,S} +5 O u1 {1,S} +6 C u0 {4,S} {7,D} {8,S} +7 C u0 {6,D} {9,S} {10,S} +8 H u0 {6,S} +9 H u0 {7,S} +10 H u0 {7,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.07, 0.05, 0.05, 0.12, 0.22, 0.29, 0.26],'cal/(mol*K)'), + H298 = (-3.08,'kcal/mol'), + S298 = (-0.72,'cal/(mol*K)'), + ), + shortDesc = u"""NNI11. This is NNI correction from Ince & Reyniers, AIChE 2016, reviewing""", + longDesc = +u""" +""", +) + +entry( + index = 28, + label = "p_Oj_Cs", + group = +""" +1 *1 Cb u0 {2,B} {5,S} +2 Cb u0 {1,B} {3,B} +3 Cb u0 {2,B} {4,B} +4 *2 Cb u0 {3,B} {6,S} +5 O u1 {1,S} +6 C u0 {4,S} {7,S} {8,S} {9,S} +7 H u0 {6,S} +8 H u0 {6,S} +9 [H,Cs] u0 {6,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.17, -0.12, -0.10, -0.10, -0.07, -0.05, -0.05],'cal/(mol*K)'), + H298 = (-1.39,'kcal/mol'), + S298 = (0.07,'cal/(mol*K)'), + ), + shortDesc = u"""NNI13. This is NNI correction from Ince & Reyniers, AIChE 2016, reviewing""", + longDesc = +u""" +""", +) + +entry( + index = 29, + label = "p_Cj=O", + group = +""" +1 *1 Cb u0 {2,B} {5,S} +2 Cb u0 {1,B} {3,B} +3 Cb u0 {2,B} {4,B} +4 *2 Cb u0 {3,B} +5 C u1 {1,S} {6,D} +6 O u0 {5,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +""", +) + +entry( + index = 29, + label = "p_Cj=O_OH", + group = +""" +1 *1 Cb u0 {2,B} {5,S} +2 Cb u0 {1,B} {3,B} +3 Cb u0 {2,B} {4,B} +4 *2 Cb u0 {3,B} {7,S} +5 C u1 {1,S} {6,D} +6 O u0 {5,D} +7 O u0 {4,S} {8,S} +8 H u0 {7,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-0.79, -0.65, -0.48, -0.24, 0.05, 0.19, 0.36],'cal/(mol*K)'), + H298 = (-2.06,'kcal/mol'), + S298 = (-0.88,'cal/(mol*K)'), + ), + shortDesc = u"""NNI15. This is NNI correction from Ince & Reyniers, AIChE 2016, reviewing""", + longDesc = +u""" +""", +) + +entry( + index = 30, + label = "p_Cj=O_OCH3", + group = +""" +1 *1 Cb u0 {2,B} {5,S} +2 Cb u0 {1,B} {3,B} +3 Cb u0 {2,B} {4,B} +4 *2 Cb u0 {3,B} {7,S} +5 C u1 {1,S} {6,D} +6 O u0 {5,D} +7 O u0 {4,S} {8,S} +8 C u0 {7,S} {9,S} {10,S} {11,S} +9 H u0 {8,S} +10 H u0 {8,S} +11 H u0 {8,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-0.79, -0.65, -0.48, -0.24, 0.05, 0.19, 0.36],'cal/(mol*K)'), + H298 = (-2.06,'kcal/mol'), + S298 = (-0.88,'cal/(mol*K)'), + ), + shortDesc = u"""NNI15. This is NNI correction from Ince & Reyniers, AIChE 2016, reviewing""", + longDesc = +u""" +""", +) + +entry( + index = 31, + label = "p_Cj=O_CHO", + group = +""" +1 *1 Cb u0 {2,B} {5,S} +2 Cb u0 {1,B} {3,B} +3 Cb u0 {2,B} {4,B} +4 *2 Cb u0 {3,B} {7,S} +5 C u1 {1,S} {6,D} +6 O u0 {5,D} +7 C u0 {4,S} {8,D} {9,S} +8 O u0 {7,D} +9 H u0 {7,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-0.24, -0.57, -0.84, -0.98, -1.08, -1.03, -0.76],'cal/(mol*K)'), + H298 = (1.29,'kcal/mol'), + S298 = (3.25,'cal/(mol*K)'), + ), + shortDesc = u"""NNI18. This is NNI correction from Ince & Reyniers, AIChE 2016, reviewing""", + longDesc = +u""" +""", +) + +entry( + index = 32, + label = "p_Csj", + group = +""" +1 *1 Cb u0 {2,B} {5,S} +2 Cb u0 {1,B} {3,B} +3 Cb u0 {2,B} {4,B} +4 *2 Cb u0 {3,B} +5 C u1 {1,S} {6,S} {7,S} +6 H u0 {5,S} +7 [H,Cs] u0 {5,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +""", +) + +entry( + index = 32, + label = "p_Csj_C=C", + group = +""" +1 *1 Cb u0 {2,B} {5,S} +2 Cb u0 {1,B} {3,B} +3 Cb u0 {2,B} {4,B} +4 *2 Cb u0 {3,B} {8,S} +5 C u1 {1,S} {6,S} {7,S} +6 H u0 {5,S} +7 [H,Cs] u0 {5,S} +8 C u0 {4,S} {9,S} {10,D} +9 H u0 {8,S} +10 C u0 {8,D} {11,S} {12,S} +11 H u0 {10,S} +12 H u0 {10,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.22, 0.26, 0.29, 0.33, 0.38, 0.38, 0.31],'cal/(mol*K)'), + H298 = (-1.39,'kcal/mol'), + S298 = (-0.88,'cal/(mol*K)'), + ), + shortDesc = u"""NNI25. This is NNI correction from Ince & Reyniers, AIChE 2016, reviewing""", + longDesc = +u""" +""", +) + +entry( + index = 33, + label = "p_Csj_CHO", + group = +""" +1 *1 Cb u0 {2,B} {5,S} +2 Cb u0 {1,B} {3,B} +3 Cb u0 {2,B} {4,B} +4 *2 Cb u0 {3,B} {8,S} +5 C u1 {1,S} {6,S} {7,S} +6 H u0 {5,S} +7 [H,Cs] u0 {5,S} +8 C u0 {4,S} {9,S} {10,D} +9 H u0 {8,S} +10 O u0 {8,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-0.29, -0.22, -0.14, -0.10, -0.07, -0.02, 0.07],'cal/(mol*K)'), + H298 = (-1.24,'kcal/mol'), + S298 = (0.14,'cal/(mol*K)'), + ), + shortDesc = u"""NNI27. This is NNI correction from Ince & Reyniers, AIChE 2016, reviewing""", + longDesc = +u""" +""", +) + + + +tree( +""" +L1: R + L2: aromatic-ortho + L3: o_OH + L4: o_OH_OH + L4: o_OH_MeO + L4: o_OH_vinyl + L4: o_OH_CHO + L3: o_CHO + L4: o_CHO_CHO + L4: o_CHO_vinyl + L4: o_CHO_CH3 + L4: o_CHO_C2H5 + L4: o_CHO_MeO + L3: o_vinyl + L4: o_vinyl_vinyl + L4: o_vinyl_CH3 + L4: o_vinyl_C2H5 + L3: o_MeO + L4: o_MeO_MeO + L4: o_MeO_vinyl + L3: o_CH3 + L4: o_CH3_CH3 + L4: o_CH3_C2H5 + L3: o_C2H5 + L4: o_C2H5_C2H5 + L3: o_Oj + L4: o_Oj_OH + L4: o_Oj_OCH3 + L4: o_Oj_CHO + L4: o_Oj_C=C + L4: o_Oj_Cs + L3: o_OCH2j + L4: o_OCH2j_CHO + L4: o_OCH2j_OCH3 + L3: o_Cj=O + L4: o_Cj=O_OH + L4: o_Cj=O_OCH3 + L4: o_Cj=O_C=C + L3: o_C=Cj + L4: o_C=Cj_OH + L4: o_C=Cj_CHO + L4: o_C=Cj_C=C + L4: o_C=Cj_Cs + L3: o_Csj + L4: o_Csj_C=C + L4: o_Csj_CHO + L4: o_Csj_Cs + L2: aromatic-meta + L3: m_CHO_CHO + L3: m_Oj_OCH3 + L3: m_Oj_CHO + L3: m_Cj=O_CHO + L2: aromatic-para + L3: p_OH + L4: p_OH_OH + L4: p_OH_MeO + L4: p_OH_CHO + L3: p_MeO + L4: p_MeO_MeO + L4: p_MeO_CHO + L3: p_CHO + L4: p_CHO_CHO + L3: p_Oj + L4: p_Oj_OH + L4: p_Oj_OCH3 + L4: p_Oj_C=C + L4: p_Oj_Cs + L3: p_OCH2j + L4: p_OCH2j_OH + L4: p_OCH2j_OCH3 + L3: p_Cj=O + L4: p_Cj=O_OH + L4: p_Cj=O_OCH3 + L4: p_Cj=O_CHO + L3: p_Csj + L4: p_Csj_C=C + L4: p_Csj_CHO +""" +) + diff --git a/input/thermo/groups/longDistanceInteraction_noncyclic.py b/input/thermo/groups/longDistanceInteraction_noncyclic.py new file mode 100644 index 0000000000..5aa0e35521 --- /dev/null +++ b/input/thermo/groups/longDistanceInteraction_noncyclic.py @@ -0,0 +1,1168 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Long distance interaction correction for non-cyclic molecule" +shortDesc = u"" +longDesc = u""" +Designed to account for the long distance interaction for non-cyclic molecule. +Currently include gauche(1,4) and 1,5 interaction corrections. +For gauche interaction, we apply the simple counting scheme as it is in the old RMG database + P-P,S,T,orQ: 0 + S-S: 0 + S-T: 1 + S-Q: 2 + T-T: 2 (except T-T-T, which is 5 total) + T-Q: 4 + Q-Q: 6 + A single gauche correction is worth 0.8 kcal/mol for alkanes and 0.5 kcal/mol for ethers + (cf. Benson, Thermochemical Kinetics: Methods for the Estimation of Thermochemical Data and Rate Parameters, 2nd Edition, 1976. and Cohen and Benson, Chem. Rev. 93 (1993) 2419) + For alkenes, the value of 0.5 kcal/mol is used and the counting scheme discussed in Benson, Cruickshank, Golden, Haugen, O'Neal, Rodgers, Shaw, and Walsh, Chemical Reviews, 1969, 69, 279, was used +For 1,5 interaction, values used are 1976 values (1.5 kcal/mol per 1,5 interaction in alkanes and 3.5 per 1,5 interaction in ethers) + +Watch out: if the groups on the two labeled atoms are identical, it's value should be halved because it'll be counted twice. + For example, the value of the entry CsCS-QQ is (6 * 0.8 / 2)= 2.4, + because Q-Q is counted as 6 gauche corrections, one gauche worth 0.8 kcal/mol, + then divided by 2 since it'll be counted in both {'*1': atom1, '*2'atom2} and {'*2': atom1, '*1'atom2}. + It should be claimed in the 'longDesc' if a entry was halved. + +Sep-30-2016 PZ +""" + +entry( + index = 0, + label = "R", + group = +""" +1 *1 R u0 +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +""", +) + +entry( + index = 0, + label = "int14_gauche", + group = +""" +1 *1 [Cs,Os,Cd,Ss] u0 {2,S} +2 *2 Cs u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +""", +) + +entry( + index = 1, + label = "CsCs", + group = +""" +1 *1 Cs u0 {2,S} +2 *2 Cs u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +""", +) + +entry( + index = 2, + label = "CsCs-P", + group = +""" +1 *1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *2 Cs u0 {1,S} +3 [Cd,Cdd,Ct,Cb,Cbf,Os,CO,H] u0 {1,S} +4 [Cd,Cdd,Ct,Cb,Cbf,Os,CO,H] u0 {1,S} +5 [Cd,Cdd,Ct,Cb,Cbf,Os,CO,H] u0 {1,S} +""", + + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""Lumped PP/PS/PT/PQ, because they all counted as 0 as long as the first carbon is primary carbon""", + longDesc = +u""" +""", +) + +entry( + index = 2, + label = "CsCs-S", + group = +""" +1 *1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *2 Cs u0 {1,S} +3 [Cd,Cdd,Ct,Cb,Cbf,Os,CO,H] u0 {1,S} +4 [Cd,Cdd,Ct,Cb,Cbf,Os,CO,H] u0 {1,S} +5 Cs u0 {1,S} +""", + + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +""", +) + +entry( + index = 6, + label = "CsCs-SS", + group = +""" +1 *1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} +4 [Cd,Cdd,Ct,Cb,Cbf,Os,CO,H] u0 {1,S} +5 [Cd,Cdd,Ct,Cb,Cbf,Os,CO,H] u0 {1,S} +6 Cs u0 {2,S} +7 [Cd,Cdd,Ct,Cb,Cbf,Os,CO,H] u0 {2,S} +8 [Cd,Cdd,Ct,Cb,Cbf,Os,CO,H] u0 {2,S} +""", + + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +""", +) + +entry( + index = 7, + label = "CsCs-ST", + group = +""" +1 *1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} +4 [Cd,Cdd,Ct,Cb,Cbf,Os,CO,H] u0 {1,S} +5 [Cd,Cdd,Ct,Cb,Cbf,Os,CO,H] u0 {1,S} +6 Cs u0 {2,S} +7 Cs u0 {2,S} +8 [Cd,Cdd,Ct,Cb,Cbf,Os,CO,H] u0 {2,S} +""", + + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0.8,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +""", +) + +entry( + index = 8, + label = "CsCs-SQ", + group = +""" +1 *1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} +4 [Cd,Cdd,Ct,Cb,Cbf,Os,CO,H] u0 {1,S} +5 [Cd,Cdd,Ct,Cb,Cbf,Os,CO,H] u0 {1,S} +6 Cs u0 {2,S} +7 Cs u0 {2,S} +8 Cs u0 {2,S} +""", + + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (1.6,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +""", +) + +entry( + index = 2, + label = "CsCs-T", + group = +""" +1 *1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *2 Cs u0 {1,S} +3 [Cd,Cdd,Ct,Cb,Cbf,Os,CO,H] u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +""", + + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +""", +) + +entry( + index = 9, + label = "CsCs-TT", + group = +""" +1 *1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 [Cd,Cdd,Ct,Cb,Cbf,Os,CO,H] u0 {1,S} +6 Cs u0 {2,S} +7 Cs u0 {2,S} +8 [Cd,Cdd,Ct,Cb,Cbf,Os,CO,H] u0 {2,S} +""", + + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0.8,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +Half Value!!! +""", +) + +entry( + index = 9, + label = "CsCs-T(TTP)", + group = +""" +1 *1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 Cs u0 {1,S} {12,S} {13,S} {14,S} +5 [Cd,Cdd,Ct,Cb,Cbf,Os,CO,H] u0 {1,S} +6 Cs u0 {2,S} +7 Cs u0 {2,S} +8 [Cd,Cdd,Ct,Cb,Cbf,Os,CO,H] u0 {2,S} +9 Cs u0 {3,S} +10 Cs u0 {3,S} +11 [Cd,Cdd,Ct,Cb,Cbf,Os,CO,H] u0 {3,S} +12 [Cd,Cdd,Ct,Cb,Cbf,Os,CO,H] u0 {4,S} +13 [Cd,Cdd,Ct,Cb,Cbf,Os,CO,H] u0 {4,S} +14 [Cd,Cdd,Ct,Cb,Cbf,Os,CO,H] u0 {4,S} +""", + + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (1.2,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +(2 GI)/2 + (1 GI)/2 The additional 1 GI is for TTT structure!!! +""", +) + +entry( + index = 9, + label = "CsCs-T(TTS)", + group = +""" +1 *1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 Cs u0 {1,S} {12,S} {13,S} {14,S} +5 [Cd,Cdd,Ct,Cb,Cbf,Os,CO,H] u0 {1,S} +6 Cs u0 {2,S} +7 Cs u0 {2,S} +8 [Cd,Cdd,Ct,Cb,Cbf,Os,CO,H] u0 {2,S} +9 Cs u0 {3,S} +10 Cs u0 {3,S} +11 [Cd,Cdd,Ct,Cb,Cbf,Os,CO,H] u0 {3,S} +12 Cs u0 {4,S} +13 [Cd,Cdd,Ct,Cb,Cbf,Os,CO,H] u0 {4,S} +14 [Cd,Cdd,Ct,Cb,Cbf,Os,CO,H] u0 {4,S} +""", + + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (1.2,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +(2 GI)/2 + (1 GI)/2 The additional 1 GI is for TTT structure!!! +""", +) + +entry( + index = 9, + label = "CsCs-T(TTT)", + group = +""" +1 *1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 Cs u0 {1,S} {12,S} {13,S} {14,S} +5 [Cd,Cdd,Ct,Cb,Cbf,Os,CO,H] u0 {1,S} +6 Cs u0 {2,S} +7 Cs u0 {2,S} +8 [Cd,Cdd,Ct,Cb,Cbf,Os,CO,H] u0 {2,S} +9 Cs u0 {3,S} +10 Cs u0 {3,S} +11 [Cd,Cdd,Ct,Cb,Cbf,Os,CO,H] u0 {3,S} +12 Cs u0 {4,S} +13 Cs u0 {4,S} +14 [Cd,Cdd,Ct,Cb,Cbf,Os,CO,H] u0 {4,S} +""", + + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (1.067,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +(2 GI) / 2 + (1 GI) / 3 The additional 1 GI is for TTT structure!!! +""", +) + +entry( + index = 9, + label = "CsCs-T(TTQ)", + group = +""" +1 *1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} {9,S} {10,S} {11,S} +4 Cs u0 {1,S} {12,S} {13,S} {14,S} +5 [Cd,Cdd,Ct,Cb,Cbf,Os,CO,H] u0 {1,S} +6 Cs u0 {2,S} +7 Cs u0 {2,S} +8 [Cd,Cdd,Ct,Cb,Cbf,Os,CO,H] u0 {2,S} +9 Cs u0 {3,S} +10 Cs u0 {3,S} +11 [Cd,Cdd,Ct,Cb,Cbf,Os,CO,H] u0 {3,S} +12 Cs u0 {4,S} +13 Cs u0 {4,S} +14 Cs u0 {4,S} +""", + + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (1.2,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +(2 GI)/2 + (1 GI)/2 The additional 1 GI is for TTT structure!!! +""", +) + +entry( + index = 10, + label = "CsCs-TQ", + group = +""" +1 *1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 [Cd,Cdd,Ct,Cb,Cbf,Os,CO,H] u0 {1,S} +6 Cs u0 {2,S} +7 Cs u0 {2,S} +8 Cs u0 {2,S} +""", + + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (3.2,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +""", +) + +entry( + index = 2, + label = "CsCs-Q", + group = +""" +1 *1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *2 Cs u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +""", + + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +""", +) + +entry( + index = 11, + label = "CsCs-QQ", + group = +""" +1 *1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +6 Cs u0 {2,S} +7 Cs u0 {2,S} +8 Cs u0 {2,S} +""", + + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (2.4,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +Half Value!!! +""", +) + +entry( + index = 12, + label = "OsCs", + group = +""" +1 *1 Os u0 {2,S} +2 *2 Cs u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +""", +) + +entry( + index = 13, + label = "OsCs-P", + group = +""" +1 *1 Os u0 {2,S} {3,S} +2 *2 Cs u0 {1,S} +3 [Cd,Cdd,Ct,Cb,Cbf,Os,CO,H] u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +""", +) + +entry( + index = 14, + label = "OsCs-S", + group = +""" +1 *1 Os u0 {2,S} {3,S} +2 *2 Cs u0 {1,S} +3 Cs u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +""", +) + +entry( + index = 14, + label = "OsCs-SP", + group = +""" +1 *1 Os u0 {2,S} {3,S} +2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 Cs u0 {1,S} +4 [Cd,Cdd,Ct,Cb,Cbf,Os,CO,H] u0 {2,S} +5 [Cd,Cdd,Ct,Cb,Cbf,Os,CO,H] u0 {2,S} +6 [Cd,Cdd,Ct,Cb,Cbf,Os,CO,H] u0 {2,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +""", +) + +entry( + index = 15, + label = "OsCs-SS", + group = +""" +1 *1 Os u0 {2,S} {3,S} +2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {2,S} +5 [Cd,Cdd,Ct,Cb,Cbf,Os,CO,H] u0 {2,S} +6 [Cd,Cdd,Ct,Cb,Cbf,Os,CO,H] u0 {2,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +""", +) + +entry( + index = 16, + label = "OsCs-ST", + group = +""" +1 *1 Os u0 {2,S} {3,S} +2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {2,S} +5 Cs u0 {2,S} +6 [Cd,Cdd,Ct,Cb,Cbf,Os,CO,H] u0 {2,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0.5,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +""", +) + +entry( + index = 17, + label = "OsCs-SQ", + group = +""" +1 *1 Os u0 {2,S} {3,S} +2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 Cs u0 {1,S} +4 Cs u0 {2,S} +5 Cs u0 {2,S} +6 Cs u0 {2,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (1.0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +""", +) + +entry( + index = 18, + label = "CdCs", + group = +""" +1 *1 Cd u0 {2,D} {3,S} +2 Cd u0 {1,D} +3 *2 Cs u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +""", +) + +entry( + index = 18, + label = "CdCs-P", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} +3 [Cd,Cdd,Ct,Cb,Cbf,Os,CO,H] u0 {1,S} +4 *2 Cs u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +""", +) + +entry( + index = 19, + label = "CdCs-S", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} +3 Cs u0 {1,S} +4 *2 Cs u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +""", +) + +entry( + index = 19, + label = "CdCs-SP", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} +3 Cs u0 {1,S} +4 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} +5 [Cd,Cdd,Ct,Cb,Cbf,Os,CO,H] u0 {4,S} +6 [Cd,Cdd,Ct,Cb,Cbf,Os,CO,H] u0 {4,S} +7 [Cd,Cdd,Ct,Cb,Cbf,Os,CO,H] u0 {4,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +""", +) + +entry( + index = 20, + label = "CdCs-SS", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} +3 Cs u0 {1,S} +4 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} +5 Cs u0 {4,S} +6 [Cd,Cdd,Ct,Cb,Cbf,Os,CO,H] u0 {4,S} +7 [Cd,Cdd,Ct,Cb,Cbf,Os,CO,H] u0 {4,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +""", +) + +entry( + index = 21, + label = "CdCs-ST", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} +3 Cs u0 {1,S} +4 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} +5 Cs u0 {4,S} +6 Cs u0 {4,S} +7 [Cd,Cdd,Ct,Cb,Cbf,Os,CO,H] u0 {4,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (1,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +""", +) + +entry( + index = 22, + label = "CdCs-SQ", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} +3 Cs u0 {1,S} +4 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} +5 Cs u0 {4,S} +6 Cs u0 {4,S} +7 Cs u0 {4,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (1,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +""", +) + +entry( + index = 23, + label = "SsCs", + group = +""" +1 *1 Ss u0 {2,S} +2 *2 Cs u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +""", +) + +entry( + index = 24, + label = "Ss(Cs(CsHH)H)", + group = +""" +1 *1 Ss u0 {2,S} {3,S} +2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} +3 H u0 {1,S} +4 H u0 {2,S} +5 H u0 {2,S} +6 Cs u0 {2,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.33,0.62,0.67,0.59,0.38,0.21,-0.01],'cal/(mol*K)'), + H298 = (-0.97,'kcal/mol'), + S298 = (-1.01,'cal/(mol*K)'), + ), + shortDesc = u"""From old version - gauche.py""", + longDesc = +u""" +""", +) + +entry( + index = 0, + label = "int15", + group = +""" +1 *1 Cs u0 {2,S} {4,S} {5,S} +2 [Cs,Os,Ss] u0 {1,S} {3,S} +3 *2 Cs u0 {2,S} {6,S} {7,S} {8,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +6 Cs u0 {3,S} +7 Cs u0 {3,S} +8 Cs u0 {3,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +""", +) + +entry( + index = 0, + label = "CsCsCs", + group = +""" +1 *1 Cs u0 {2,S} {4,S} {5,S} +2 Cs u0 {1,S} {3,S} +3 *2 Cs u0 {2,S} {6,S} {7,S} {8,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +6 Cs u0 {3,S} +7 Cs u0 {3,S} +8 Cs u0 {3,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +""", +) + +entry( + index = 0, + label = "CsCsCs-TQ", + group = +""" +1 *1 Cs u0 {2,S} {4,S} {5,S} {9,S} +2 Cs u0 {1,S} {3,S} +3 *2 Cs u0 {2,S} {6,S} {7,S} {8,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +6 Cs u0 {3,S} +7 Cs u0 {3,S} +8 Cs u0 {3,S} +9 [Cd,Cdd,Ct,Cb,Cbf,Os,CO,H] u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (1.5,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +""", +) + +entry( + index = 0, + label = "CsCsCs-QQ", + group = +""" +1 *1 Cs u0 {2,S} {4,S} {5,S} {6,S} +2 Cs u0 {1,S} {3,S} +3 *2 Cs u0 {2,S} {7,S} {8,S} {9,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +6 Cs u0 {1,S} +7 Cs u0 {3,S} +8 Cs u0 {3,S} +9 Cs u0 {3,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (1.5,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +Half Value!!! +""", +) + +entry( + index = 0, + label = "CsOsCs", + group = +""" +1 *1 Cs u0 {2,S} {4,S} {5,S} +2 Os u0 {1,S} {3,S} +3 *2 Cs u0 {2,S} {6,S} {7,S} {8,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +6 Cs u0 {3,S} +7 Cs u0 {3,S} +8 Cs u0 {3,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +""", +) + +entry( + index = 0, + label = "CsOsCs-TQ", + group = +""" +1 *1 Cs u0 {2,S} {4,S} {5,S} {9,S} +2 Os u0 {1,S} {3,S} +3 *2 Cs u0 {2,S} {6,S} {7,S} {8,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +6 Cs u0 {3,S} +7 Cs u0 {3,S} +8 Cs u0 {3,S} +9 [Cd,Cdd,Ct,Cb,Cbf,Os,CO,H] u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (3.5,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +""", +) + +entry( + index = 0, + label = "CsOsCs-QQ", + group = +""" +1 *1 Cs u0 {2,S} {4,S} {5,S} {6,S} +2 Os u0 {1,S} {3,S} +3 *2 Cs u0 {2,S} {7,S} {8,S} {9,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +6 Cs u0 {1,S} +7 Cs u0 {3,S} +8 Cs u0 {3,S} +9 Cs u0 {3,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (3.5,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +Half Value!!! +""", +) + +entry( + index = 0, + label = "CsSsCs", + group = +""" +1 *1 Cs u0 {2,S} {4,S} {5,S} +2 Ss u0 {1,S} {3,S} +3 *2 Cs u0 {2,S} {6,S} {7,S} {8,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +6 Cs u0 {3,S} +7 Cs u0 {3,S} +8 Cs u0 {3,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +""", +) + +entry( + index = 0, + label = "CsSsCs-TQ", + group = +""" +1 *1 Cs u0 {2,S} {4,S} {5,S} {9,S} +2 Ss u0 {1,S} {3,S} +3 *2 Cs u0 {2,S} {6,S} {7,S} {8,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +6 Cs u0 {3,S} +7 Cs u0 {3,S} +8 Cs u0 {3,S} +9 [Cd,Cdd,Ct,Cb,Cbf,Os,CO,H] u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-0.1,-0.2,-0.1,0,0.2,0.1,-0.2],'cal/(mol*K)'), + H298 = (3.1,'kcal/mol'), + S298 = (-1.9,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +""", +) + +entry( + index = 0, + label = "CsSsCs-QQ", + group = +""" +1 *1 Cs u0 {2,S} {4,S} {5,S} {6,S} +2 Ss u0 {1,S} {3,S} +3 *2 Cs u0 {2,S} {7,S} {8,S} {9,S} +4 Cs u0 {1,S} +5 Cs u0 {1,S} +6 Cs u0 {1,S} +7 Cs u0 {3,S} +8 Cs u0 {3,S} +9 Cs u0 {3,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-0.5,-0.5,-0.4,-0.35,-0.3,-0.35,-0.5],'cal/(mol*K)'), + H298 = (2.85,'kcal/mol'), + S298 = (-0.85,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +Half Value!!! +""", +) + +tree( +""" +L1: R + L2: int14_gauche + L3: CsCs + L4: CsCs-P + L4: CsCs-S + L5: CsCs-SS + L5: CsCs-ST + L5: CsCs-SQ + L4: CsCs-T + L5: CsCs-TT + L6: CsCs-T(TTP) + L6: CsCs-T(TTS) + L6: CsCs-T(TTT) + L6: CsCs-T(TTQ) + L5: CsCs-TQ + L4: CsCs-Q + L5: CsCs-QQ + L3: OsCs + L4: OsCs-P + L4: OsCs-S + L5: OsCs-SP + L5: OsCs-SS + L5: OsCs-ST + L5: OsCs-SQ + L3: CdCs + L4: CdCs-P + L4: CdCs-S + L5: CdCs-SP + L5: CdCs-SS + L5: CdCs-ST + L5: CdCs-SQ + L3: SsCs + L4: Ss(Cs(CsHH)H) + L2: int15 + L3: CsCsCs + L4: CsCsCs-TQ + L4: CsCsCs-QQ + L3: CsOsCs + L4: CsOsCs-TQ + L4: CsOsCs-QQ + L3: CsSsCs + L4: CsSsCs-TQ + L4: CsSsCs-QQ +""" +)