diff --git a/input/kinetics/libraries/FFCM1(-)/dictionary.txt b/input/kinetics/libraries/FFCM1(-)/dictionary.txt new file mode 100644 index 0000000000..ac43f26100 --- /dev/null +++ b/input/kinetics/libraries/FFCM1(-)/dictionary.txt @@ -0,0 +1,224 @@ +Ar +1 Ar u0 p4 c0 + +He +1 He u0 p1 c0 + +N2 +1 N u0 p1 c0 {2,T} +2 N u0 p1 c0 {1,T} + +H2 +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +H +multiplicity 2 +1 H u1 p0 c0 + +O +multiplicity 3 +1 O u2 p2 c0 + +O2 +multiplicity 3 +1 O u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} + +OH +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +H2O +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +HO2 +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} + +H2O2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +CO +1 C u0 p1 c-1 {2,T} +2 O u0 p1 c+1 {1,T} + +CO2 +1 C u0 p0 c0 {2,D} {3,D} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} + +C +multiplicity 5 +1 C u4 p0 c0 + +CH +multiplicity 4 +1 C u3 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CH2 +multiplicity 3 +1 C u2 p0 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +CH2(S) +1 C u0 p1 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +CH3 +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CH4 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +HCO +multiplicity 2 +1 C u1 p0 c0 {2,D} {3,S} +2 O u0 p2 c0 {1,D} +3 H u0 p0 c0 {1,S} + +CH2O +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 O u0 p2 c0 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CH2OH +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +CH3O +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +CH3OH +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +C2H +multiplicity 2 +1 C u1 p0 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 H u0 p0 c0 {2,S} + +C2H2 +1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +C2H3 +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u1 p0 c0 {1,D} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +C2H4 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +C2H5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +C2H6 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +HCCO +multiplicity 2 +1 C u0 p0 c0 {2,T} {4,S} +2 C u0 p0 c0 {1,T} {3,S} +3 O u1 p2 c0 {2,S} +4 H u0 p0 c0 {1,S} + +CH2CO +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 O u0 p2 c0 {2,D} + +CH2CHO +multiplicity 2 +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {6,S} +3 O u1 p2 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +CH3CHO +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,D} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u0 p2 c0 {2,D} +7 H u0 p0 c0 {2,S} + +CH3CO +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u0 p2 c0 {2,D} + +H2CC +multiplicity 3 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u2 p0 c0 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + diff --git a/input/kinetics/libraries/FFCM1(-)/reactions.py b/input/kinetics/libraries/FFCM1(-)/reactions.py new file mode 100644 index 0000000000..639f8b34de --- /dev/null +++ b/input/kinetics/libraries/FFCM1(-)/reactions.py @@ -0,0 +1,2791 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "FFCM1(-)" +shortDesc = u"" +longDesc = u""" +Foundational Fuel Chemistry Model Version 1.0 (excited species removed) +http://web.stanford.edu/group/haiwanglab/FFCM1/pages/FFCM1.html + +FFCM-1 +H2/CO/C1 reaction model - Chemkin form - version v1.0c +Release date: 05/31/3016. + +G. P. Smith, Y. Tao, and H. Wang, Foundational Fuel Chemistry Model Version 1.0 (FFCM-1), +http://nanoenergy.stanford.edu/ffcm1, 2016. + +Reactions that were not included: +CH+O2<=>CO+OH* 1.800E+11 0.000 0.00 +C2H+O<=>CO+CH* 2.500E+12 0.000 0.00 +C2H+O2<=>CO2+CH* 3.200E+11 0.000 1600.00 +H+O+M=>OH*+M 5.450E+12 0.000 0.00 +2OH+H=>OH*+H2O 1.450E+15 0.000 0.00 +CH*=>CH 1.850E+06 0.000 0.00 +CH*+N2<=>CH+N2 3.030E+02 3.400 -381.00 +CH*+O2<=>CH+O2 2.400E+06 2.140 -1720.00 +CH*+H2O<=>CH+H2O 5.300E+13 0.000 0.00 +CH*+H2<=>CH+H2 1.470E+14 0.000 1361.00 +CH*+CO2<=>CH+CO2 2.410E-01 4.300 -1694.00 +CH*+CO<=>CH+CO 2.440E+12 0.500 0.00 +CH*+CH4<=>CH+CH4 1.730E+13 0.000 167.00 +CH*+AR<=>CH+AR 1.250E+10 0.500 0.00 +CH*+HE<=>CH+HE 1.950E+09 0.500 0.00 +OH*=>OH 1.450E+06 0.000 0.00 +OH*+N2<=>OH+N2 1.080E+11 0.500 -1238.00 +OH*+O2<=>OH+O2 2.100E+12 0.500 -482.00 +OH*+H2O<=>OH+H2O 5.920E+12 0.500 -861.00 +OH*+H2<=>OH+H2 2.950E+12 0.500 -444.00 +OH*+CO2<=>OH+CO2 2.750E+12 0.500 -968.00 +OH*+CO<=>OH+CO 3.230E+12 0.500 -787.00 +OH*+CH4<=>OH+CH4 3.360E+12 0.500 -635.00 +OH*+AR<=>OH+AR 1.250E+10 0.500 0.00 +OH*+HE<=>OH+HE 1.950E+09 0.500 0.00 +""" + +entry( + index = 1, + label = "H + O2 <=> O + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (9.841e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (15310, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 2, + label = "O + H2 <=> H + OH", + degeneracy = 1, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.848e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (7950, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.687e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (19180, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 3, + label = "OH + H2 <=> H + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.256e+08, 'cm^3/(mol*s)'), + n = 1.51, + Ea = (3437, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 4, + label = "OH + OH <=> O + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (31610, 'cm^3/(mol*s)'), + n = 2.42, + Ea = (-1928, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 5, + label = "H2 <=> H + H", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (4.58e+19, 'cm^3/(mol*s)'), + n = -1.4, + Ea = (104390, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {'[Ar]': 0, '[He]': 0, 'N#N': 1.01, '[H][H]': 2.55, 'O': 12.02, '[C-]#[O+]': 1.95, 'O=C=O': 3.83, 'C': 2.00, 'C=O': 2.50, 'CO': 3.00, 'CC': 3.00}, + ), +) + +entry( + index = 6, + label = "H2 + Ar <=> H + H + Ar", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.176e+18, 'cm^3/(mol*s)'), + n = -1.1, + Ea = (104390, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 7, + label = "H2 + He <=> H + H + He", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.84e+18, 'cm^3/(mol*s)'), + n = -1.1, + Ea = (104390, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 8, + label = "O + O <=> O2", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (6.16e+15, 'cm^6/(mol^2*s)'), + n = -0.5, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {'[Ar]': 0, '[He]': 0, '[H][H]': 2.50, 'O': 12.00, '[C-]#[O+]': 1.90, 'O=C=O': 3.80, 'C': 2.00, 'C=O': 2.50, 'CO': 3.00, 'CC': 3.00}, + ), +) + +entry( + index = 9, + label = "O + O + Ar <=> O2 + Ar", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.89e+13, 'cm^6/(mol^2*s)'), + n = 0, + Ea = (-1788, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 10, + label = "O + O + He <=> O2 + He", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.89e+13, 'cm^6/(mol^2*s)'), + n = 0, + Ea = (-1788, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 11, + label = "O + H <=> OH", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(4.71e+18, 'cm^6/(mol^2*s)'), n=-1, Ea=(0, 'cal/mol'), T0=(1, 'K')), + efficiencies = {'[Ar]': 0.75, '[He]': 0.75, 'N#N': 1.32, '[H][H]': 2.50, 'O': 15.80, '[C-]#[O+]': 2.52, 'O=C=O': 5.01, 'C': 2.00, 'C=O': 2.50, 'CO': 3.00, 'CC': 3.00}, + ), +) + +entry( + index = 12, + label = "H2O <=> H + OH", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (6.06e+27, 'cm^3/(mol*s)'), + n = -3.322, + Ea = (120800, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {'[Ar]': 1.23, '[He]': 1.33, 'N#N': 2.46, '[H][H]': 3.77, '[O][O]': 1.50, 'O': 0.00, '[C-]#[O+]': 2.40, 'O=C=O': 4.67, 'C': 2.00, 'C=O': 2.50, 'CO': 3.00, 'CC': 3.00}, + ), +) + +entry( + index = 13, + label = "H2O + H2O <=> H + OH + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.528e+25, 'cm^3/(mol*s)'), + n = -2.44, + Ea = (120200, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 14, + label = "H + O2 <=> HO2", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (4.565e+12, 'cm^3/(mol*s)'), + n = 0.44, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (6.37e+20, 'cm^6/(mol^2*s)'), + n = -1.72, + Ea = (525, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.5, + T3 = (30, 'K'), + T1 = (90000, 'K'), + T2 = (90000, 'K'), + efficiencies = {'[Ar]': 0.6, '[He]': 0.71, 'N#N': 0.96, '[H][H]': 1.87, '[O][O]': 0.75, 'O': 15.81, '[C-]#[O+]': 1.90, 'O=C=O': 3.45, 'C': 2.00, 'C=O': 2.50, 'CO': 3.00, 'CC': 3.00}, + ), +) + +entry( + index = 15, + label = "HO2 + H <=> H2 + O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.945e+06, 'cm^3/(mol*s)'), + n = 2.087, + Ea = (-1455, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 16, + label = "HO2 + H <=> OH + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(5.888e+13, 'cm^3/(mol*s)'), n=0, Ea=(300, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 17, + label = "HO2 + H <=> O + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.632e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 18, + label = "HO2 + O <=> OH + O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.609e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (-445, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 19, + label = "HO2 + OH <=> H2O + O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.347e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (-1093, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 20, + label = "HO2 + HO2 <=> H2O2 + O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.958e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (-1409, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 21, + label = "H2O2 <=> OH + OH", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(2.187e+12, 's^-1'), n=0.9, Ea=(48750, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (2.49e+24, 'cm^3/(mol*s)'), + n = -2.3, + Ea = (48750, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.58, + T3 = (30, 'K'), + T1 = (90000, 'K'), + T2 = (90000, 'K'), + efficiencies = {'[Ar]': 0.85, '[He]': 0.65, 'N#N': 1.33, '[H][H]': 3.27, '[O][O]': 1.20, 'O': 6.63, 'OO': 6.61, '[C-]#[O+]': 2.80, 'O=C=O': 1.60, 'C': 2.00, 'C=O': 2.33, 'CO': 3.00, 'CC': 3.00}, + ), +) + +entry( + index = 22, + label = "H2O2 + H <=> OH + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.045e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (3970, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 23, + label = "H2O2 + H <=> HO2 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.856e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (7950, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 24, + label = "H2O2 + O <=> OH + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (8.513e+06, 'cm^3/(mol*s)'), + n = 2, + Ea = (3970, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 25, + label = "H2O2 + OH <=> H2O + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.565e+12, 'cm^3/(mol*s)'), n=0, Ea=(318, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 26, + label = "CO + O <=> CO2", + degeneracy = 1, + kinetics = Lindemann( + arrheniusHigh = Arrhenius(A=(1.88e+11, 'cm^3/(mol*s)'), n=0, Ea=(2430, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (1.4e+21, 'cm^6/(mol^2*s)'), + n = -2.1, + Ea = (5500, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {'[Ar]': 0.87, '[He]': 2.50, 'O': 12.00, '[C-]#[O+]': 1.90, 'O=C=O': 3.80, 'C': 2.00, 'C=O': 2.50, 'CO': 3.00, 'CC': 3.00}, + ), +) + +entry( + index = 27, + label = "CO + O2 <=> O + CO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.533e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (47700, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 28, + label = "CO + OH <=> H + CO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (61870, 'cm^3/(mol*s)'), + n = 2.053, + Ea = (-356, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 29, + label = "CO + HO2 <=> OH + CO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (157000, 'cm^3/(mol*s)'), + n = 2.18, + Ea = (17944, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 30, + label = "HCO <=> H + CO", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (4.8e+17, 'cm^3/(mol*s)'), + n = -1.2, + Ea = (17734, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {'[Ar]': 1.40, '[He]': 1.31, 'N#N': 1.31, '[H][H]': 1.31, '[O][O]': 1.32, 'O': 15.31, '[C-]#[O+]': 2.40, 'O=C=O': 2.00, 'C': 2.60, 'C=O': 3.29, 'CO': 3.00, 'CC': 3.00}, + ), +) + +entry( + index = 31, + label = "HCO + H <=> H2 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(8.482e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 32, + label = "HCO + O <=> OH + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(3.01e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 33, + label = "HCO + O <=> H + CO2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.001e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 34, + label = "HCO + OH <=> H2O + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.199e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 35, + label = "HCO + O2 <=> HO2 + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.562e+10, 'cm^3/(mol*s)'), + n = 0.521, + Ea = (-521, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 36, + label = "C + OH <=> H + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 37, + label = "C + O2 <=> O + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(6.62e+13, 'cm^3/(mol*s)'), n=0, Ea=(636, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 38, + label = "CH + H <=> C + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.089e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 39, + label = "CH + O <=> H + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(5.7e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 40, + label = "CH + OH <=> H + HCO", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 41, + label = "CH + H2 <=> H + CH2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.612e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (3320, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 42, + label = "CH + H2 <=> CH3", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(5.13e+13, 'cm^3/(mol*s)'), n=0.15, Ea=(0, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (2.43e+22, 'cm^6/(mol^2*s)'), + n = -1.6, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.514, + T3 = (152, 'K'), + T1 = (22850, 'K'), + T2 = (10350, 'K'), + efficiencies = {'[Ar]': 0.71, '[He]': 0.70, 'O': 6.00, '[C-]#[O+]': 1.50, 'O=C=O': 2.00, 'C': 2.00, 'C=O': 2.50, 'CO': 3.00, 'CC': 3.00}, + ), +) + +entry( + index = 43, + label = "CH + H2O <=> H + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(3.43e+12, 'cm^3/(mol*s)'), n=0, Ea=(-884, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 44, + label = "CH + O2 <=> O + HCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.84e+08, 'cm^3/(mol*s)'), + n = 1.43, + Ea = (1200, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 45, + label = "CH + O2 <=> CO2 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.781e+08, 'cm^3/(mol*s)'), + n = 1.43, + Ea = (1200, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 46, + label = "CH + O2 <=> CO + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.84e+08, 'cm^3/(mol*s)'), + n = 1.43, + Ea = (1200, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 47, + label = "CH + O2 => O + H + CO", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (2.789e+08, 'cm^3/(mol*s)'), + n = 1.43, + Ea = (1200, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 48, + label = "CH + CO <=> HCCO", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(1.02e+15, 'cm^3/(mol*s)'), n=-0.4, Ea=(0, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (3.26e+24, 'cm^6/(mol^2*s)'), + n = -2.5, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.4, + T3 = (30, 'K'), + T1 = (90000, 'K'), + T2 = (90000, 'K'), + efficiencies = {'[Ar]': 0.70, '[He]': 0.70, 'O': 6.00, '[C-]#[O+]': 1.50, 'O=C=O': 2.00, 'C': 2.00, 'C=O': 2.50, 'CO': 3.00, 'CC': 3.00}, + ), +) + +entry( + index = 49, + label = "CH + CO2 <=> HCO + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.38e+07, 'cm^3/(mol*s)'), + n = 1.51, + Ea = (-715, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 50, + label = "CH2 + H <=> CH3", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(2.13e+13, 'cm^3/(mol*s)'), n=0.32, Ea=(0, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (1.39e+34, 'cm^6/(mol^2*s)'), + n = -5.04, + Ea = (7400, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.405, + T3 = (258, 'K'), + T1 = (2811, 'K'), + T2 = (9908, 'K'), + efficiencies = {'[Ar]': 0.70, '[He]': 0.70, 'O': 6.00, '[C-]#[O+]': 1.50, 'O=C=O': 2.00, 'C': 2.00, 'C=O': 2.50, 'CO': 3.00, 'CC': 3.00}, + ), +) + +entry( + index = 51, + label = "CH2 + O => H + H + CO", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(8e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 52, + label = "CH2 + OH <=> H + CH2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.899e+13, 'cm^3/(mol*s)'), + n = 0.12, + Ea = (-162, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 53, + label = "CH2 + OH <=> CH + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (863000, 'cm^3/(mol*s)'), + n = 2.02, + Ea = (6776, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 54, + label = "CH2 + HO2 <=> OH + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 55, + label = "CH2 + H2 <=> H + CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.265e+06, 'cm^3/(mol*s)'), + n = 2, + Ea = (7230, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 56, + label = "CH2 + O2 => OH + H + CO", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (2.643e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (1000, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 57, + label = "CH2 + O2 => H + H + CO2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.844e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (1000, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 58, + label = "CH2 + O2 <=> O + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.6e+12, 'cm^3/(mol*s)'), n=0, Ea=(1000, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 59, + label = "CH2 + O2 <=> H2 + CO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.836e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (1000, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 60, + label = "CH2 + O2 <=> H2O + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(5.2e+11, 'cm^3/(mol*s)'), n=0, Ea=(1000, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 61, + label = "CH2 + C <=> H + C2H", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 62, + label = "CH2 + CH <=> H + C2H2", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 63, + label = "CH2 + CH2 => H + H + C2H2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2e+14, 'cm^3/(mol*s)'), n=0, Ea=(10989, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 64, + label = "CH2 + CH2 <=> H2 + H2CC", + degeneracy = 1, + kinetics = Arrhenius(A=(1.6e+15, 'cm^3/(mol*s)'), n=0, Ea=(11944, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 65, + label = "CH2(S) + N2 <=> CH2 + N2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(471, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 66, + label = "CH2(S) + Ar <=> CH2 + Ar", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+12, 'cm^3/(mol*s)'), n=0, Ea=(600, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 67, + label = "CH2(S) + He <=> CH2 + He", + degeneracy = 1, + kinetics = Arrhenius(A=(6.62e+12, 'cm^3/(mol*s)'), n=0, Ea=(755, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 68, + label = "CH2(S) + H <=> CH + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 69, + label = "CH2(S) + O => H + H + CO", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 70, + label = "CH2(S) + OH <=> H + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 71, + label = "CH2(S) + H2 <=> CH3 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(8.291e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 72, + label = "CH2(S) + O2 <=> CH2 + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.13e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 73, + label = "CH2(S) + H2O <=> CH3OH", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (2.94e+12, 'cm^3/(mol*s)'), + n = 0.053, + Ea = (-1897, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (1.68e+41, 'cm^6/(mol^2*s)'), + n = -7.192, + Ea = (5777, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.992, + T3 = (943, 'K'), + T1 = (47310, 'K'), + T2 = (47110, 'K'), + efficiencies = {'O': 6.00, '[C-]#[O+]': 1.50, 'O=C=O': 2.00, 'C': 2.00, 'C=O': 2.50, 'CO': 3.00, 'CC': 3.00}, + ), +) + +entry( + index = 74, + label = "CH2(S) + H2O <=> CH2 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.51e+13, 'cm^3/(mol*s)'), n=0, Ea=(-431, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 75, + label = "CH2(S) + H2O <=> H2 + CH2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.67e+21, 'cm^3/(mol*s)'), + n = -3.134, + Ea = (3300, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 76, + label = "CH2(S) + H2O2 <=> OH + CH3O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.29e+14, 'cm^3/(mol*s)'), + n = -0.138, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 77, + label = "CH2(S) + CO <=> CH2 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 78, + label = "CH2(S) + CO2 <=> CH2 + CO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.33e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 79, + label = "CH2(S) + CO2 <=> CO + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(6.62e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 80, + label = "HCO + H <=> CH2O", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (1.913e+14, 'cm^3/(mol*s)'), + n = -0.033, + Ea = (-142, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (4.19e+34, 'cm^6/(mol^2*s)'), + n = -5.533, + Ea = (6128, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.782, + T3 = (271, 'K'), + T1 = (2755, 'K'), + T2 = (6570, 'K'), + efficiencies = {'[Ar]': 0.79, '[He]': 0.70, 'O': 6.00, '[C-]#[O+]': 1.50, 'O=C=O': 2.00, 'C': 2.00, 'C=O': 2.84, 'CO': 3.00, 'CC': 3.00}, + ), +) + +entry( + index = 81, + label = "CH2O <=> H2 + CO", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(3.7e+13, 's^-1'), n=0, Ea=(71976, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (4.4e+38, 'cm^3/(mol*s)'), + n = -6.1, + Ea = (94000, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.932, + T3 = (197, 'K'), + T1 = (1540, 'K'), + T2 = (10300, 'K'), + efficiencies = {'[Ar]': 0.70, '[He]': 0.70, 'O': 6.00, '[C-]#[O+]': 1.50, 'O=C=O': 2.00, 'C': 2.00, 'C=O': 2.50, 'CO': 3.00, 'CC': 3.00}, + ), +) + +entry( + index = 82, + label = "CH2O + H <=> HCO + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.149e+07, 'cm^3/(mol*s)'), + n = 1.9, + Ea = (2742, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 83, + label = "CH2O + O <=> OH + HCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.244e+11, 'cm^3/(mol*s)'), + n = 0.57, + Ea = (2762, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 84, + label = "CH2O + OH <=> HCO + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (8.338e+07, 'cm^3/(mol*s)'), + n = 1.63, + Ea = (-1055, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 85, + label = "CH2O + O2 <=> HO2 + HCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (329700, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (36460, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 86, + label = "CH2O + HO2 <=> HCO + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(71110, 'cm^3/(mol*s)'), n=2.5, Ea=(10210, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 87, + label = "CH2O + CH <=> H + CH2CO", + degeneracy = 1, + kinetics = Arrhenius(A=(9.64e+13, 'cm^3/(mol*s)'), n=0, Ea=(-517, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 88, + label = "CH2O + CH2 <=> CH3 + HCO", + degeneracy = 1, + kinetics = Arrhenius(A=(0.074, 'cm^3/(mol*s)'), n=4.21, Ea=(1120, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 89, + label = "CH2O + CH2(S) <=> CH3 + HCO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.33e+13, 'cm^3/(mol*s)'), n=0, Ea=(-550, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 90, + label = "CH2O + C2H <=> C2H2 + HCO", + degeneracy = 1, + kinetics = Arrhenius(A=(5400, 'cm^3/(mol*s)'), n=2.81, Ea=(5862, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 91, + label = "CH2O + C2H3 <=> C2H4 + HCO", + degeneracy = 1, + kinetics = Arrhenius(A=(5400, 'cm^3/(mol*s)'), n=2.81, Ea=(5862, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 92, + label = "CH3 + H <=> CH4", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(1.801e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (7.93e+24, 'cm^6/(mol^2*s)'), + n = -2.17, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.124, + T3 = (1801, 'K'), + T1 = (33.1, 'K'), + T2 = (90000, 'K'), + efficiencies = {'[Ar]': 0.36, '[He]': 0.42, 'N#N': 0.59, '[O][O]': 0.59, 'O': 3.42, '[C-]#[O+]': 0.89, 'O=C=O': 2.00, 'C': 2.00, 'C=O': 2.50, 'CO': 3.00, 'CC': 3.00}, + ), +) + +entry( + index = 93, + label = "CH3 + O <=> H + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(5.722e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 94, + label = "CH3 + O => H + H2 + CO", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2.384e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 95, + label = "CH3 + OH <=> CH3OH", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (6.21e+13, 'cm^3/(mol*s)'), + n = -0.018, + Ea = (-33, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (7.24e+36, 'cm^6/(mol^2*s)'), + n = -6, + Ea = (3226, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.1855, + T3 = (156, 'K'), + T1 = (1675, 'K'), + T2 = (4530, 'K'), + efficiencies = {'O': 6.00, '[C-]#[O+]': 1.50, 'O=C=O': 2.00, 'C': 2.00, 'C=O': 2.50, 'CO': 3.00, 'CC': 3.00}, + ), +) + +entry( + index = 96, + label = "CH3 + OH <=> CH2 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(44640, 'cm^3/(mol*s)'), n=2.57, Ea=(3998, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 97, + label = "CH3 + OH <=> CH2(S) + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.81e+15, 'cm^3/(mol*s)'), + n = -0.91, + Ea = (546, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 98, + label = "CH3 + OH <=> H2 + CH2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.735e+09, 'cm^3/(mol*s)'), + n = 0.734, + Ea = (-2177, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 99, + label = "CH3 + HO2 <=> O2 + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (126900, 'cm^3/(mol*s)'), + n = 2.228, + Ea = (-3022, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 100, + label = "CH3 + HO2 <=> OH + CH3O", + degeneracy = 1, + kinetics = Arrhenius( + A = (8.821e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (-590, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 101, + label = "CH3 + O2 <=> O + CH3O", + degeneracy = 1, + kinetics = Arrhenius( + A = (8.104e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (28297, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 102, + label = "CH3 + O2 <=> OH + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(99.77, 'cm^3/(mol*s)'), n=2.86, Ea=(9768, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 103, + label = "CH3 + C <=> H + C2H2", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 104, + label = "CH3 + CH <=> H + C2H3", + degeneracy = 1, + kinetics = Arrhenius(A=(3.062e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 105, + label = "CH3 + CH2 <=> H + C2H4", + degeneracy = 1, + kinetics = Arrhenius(A=(9.824e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 106, + label = "CH3 + CH2(S) <=> H + C2H4", + degeneracy = 1, + kinetics = Arrhenius(A=(1.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(-497, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 107, + label = "CH3 + CH3 <=> C2H6", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (1.844e+16, 'cm^3/(mol*s)'), + n = -0.97, + Ea = (620, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (1.77e+50, 'cm^6/(mol^2*s)'), + n = -9.67, + Ea = (6220, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.5325, + T3 = (151, 'K'), + T1 = (1038, 'K'), + T2 = (4970, 'K'), + efficiencies = {'[Ar]': 0.69, '[He]': 0.70, '[O][O]': 1.00, 'O': 6.00, '[C-]#[O+]': 1.50, 'O=C=O': 2.00, 'C': 1.99, 'C=O': 2.50, 'CO': 3.00, 'CC': 3.00}, + ), +) + +entry( + index = 108, + label = "CH3 + CH3 <=> H + C2H5", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.621e+12, 'cm^3/(mol*s)'), + n = 0.1, + Ea = (10600, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 109, + label = "CH3 + HCO <=> CH4 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(5.3e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 110, + label = "CH3 + CH2O <=> HCO + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(32.13, 'cm^3/(mol*s)'), n=3.36, Ea=(4310, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 111, + label = "CH3O <=> H + CH2O", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(1.13e+10, 's^-1'), n=1.21, Ea=(24075, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (6.02e+16, 'cm^3/(mol*s)'), + n = -0.547, + Ea = (18024, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.341, + T3 = (28, 'K'), + T1 = (1000, 'K'), + T2 = (2339, 'K'), + efficiencies = {'[Ar]': 0.85, '[He]': 0.67, '[H][H]': 2.00, 'O': 6.00, '[C-]#[O+]': 1.50, 'O=C=O': 2.00, 'C': 2.00, 'C=O': 2.50, 'CO': 3.00}, + ), +) + +entry( + index = 112, + label = "CH3O + H <=> CH3OH", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(2.44e+11, 'cm^3/(mol*s)'), n=0.76, Ea=(0, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (6.7e+40, 'cm^6/(mol^2*s)'), + n = -7.38, + Ea = (9177, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.684, + T3 = (37050, 'K'), + T1 = (41490, 'K'), + T2 = (3980, 'K'), + efficiencies = {'O': 6.00, '[C-]#[O+]': 1.50, 'O=C=O': 2.00, 'C': 2.00, 'C=O': 2.50, 'CO': 3.00, 'CC': 3.00}, + ), +) + +entry( + index = 113, + label = "CH3O + H <=> H + CH2OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.29e+07, 'cm^3/(mol*s)'), + n = 1.82, + Ea = (-703, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 114, + label = "CH3O + H <=> H2 + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(3.79e+13, 'cm^3/(mol*s)'), n=0, Ea=(596, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 115, + label = "CH3O + H <=> OH + CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.88e+14, 'cm^3/(mol*s)'), + n = -0.264, + Ea = (-26, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 116, + label = "CH3O + H <=> CH2(S) + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.97e+11, 'cm^3/(mol*s)'), + n = 0.414, + Ea = (243, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 117, + label = "CH3O + O <=> OH + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(3.78e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 118, + label = "CH3O + OH <=> H2O + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.81e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 119, + label = "CH3O + O2 <=> HO2 + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(6.32e+10, 'cm^3/(mol*s)'), n=0, Ea=(2603, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 120, + label = "CH3O + CH3 <=> CH4 + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 121, + label = "CH3O + CO <=> CH3 + CO2", + degeneracy = 1, + kinetics = Arrhenius(A=(6e+12, 'cm^3/(mol*s)'), n=0, Ea=(11000, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 122, + label = "CH2OH <=> H + CH2O", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(7.37e+10, 's^-1'), n=0.811, Ea=(39580, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (3.01e+13, 'cm^3/(mol*s)'), + n = 0.184, + Ea = (17230, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.001, + T3 = (50, 'K'), + T1 = (600, 'K'), + T2 = (2780, 'K'), + efficiencies = {'[Ar]': 0.85, '[He]': 0.67, '[H][H]': 2.00, 'O': 5.97, '[C-]#[O+]': 1.50, 'O=C=O': 2.00, 'C': 2.00, 'C=O': 2.50, 'CO': 3.00}, + ), +) + +entry( + index = 123, + label = "CH2OH + H <=> CH3OH", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(6.67e+10, 'cm^3/(mol*s)'), n=0.96, Ea=(0, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (1.34e+41, 'cm^6/(mol^2*s)'), + n = -7.38, + Ea = (9177, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.684, + T3 = (37050, 'K'), + T1 = (41490, 'K'), + T2 = (3980, 'K'), + efficiencies = {'[Ar]': 0.70, '[He]': 0.70, 'O': 6.00, '[C-]#[O+]': 1.50, 'O=C=O': 2.00, 'C': 2.00, 'C=O': 2.50, 'CO': 3.00, 'CC': 3.00}, + ), +) + +entry( + index = 124, + label = "CH2OH + H <=> H2 + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2.44e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 125, + label = "CH2OH + H <=> OH + CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.006e+13, 'cm^3/(mol*s)'), + n = 0.198, + Ea = (-241, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 126, + label = "CH2OH + H <=> CH2(S) + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.28e+11, 'cm^3/(mol*s)'), + n = 0.516, + Ea = (215, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 127, + label = "CH2OH + O <=> OH + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(9.03e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 128, + label = "CH2OH + OH <=> H2O + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2.41e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 129, + label = "CH2OH + O2 <=> HO2 + CH2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.298e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (3736, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 130, + label = "CH2OH + CH3 <=> CH4 + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 131, + label = "CH4 + H <=> CH3 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(478100, 'cm^3/(mol*s)'), n=2.5, Ea=(9588, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 132, + label = "CH4 + O <=> OH + CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.786e+08, 'cm^3/(mol*s)'), + n = 1.56, + Ea = (8485, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 133, + label = "CH4 + OH <=> CH3 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (983900, 'cm^3/(mol*s)'), + n = 2.182, + Ea = (2446, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 134, + label = "CH4 + HO2 <=> CH3 + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(47780, 'cm^3/(mol*s)'), n=2.5, Ea=(21000, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 135, + label = "CH4 + CH <=> H + C2H4", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(-397, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 136, + label = "CH4 + CH2 <=> CH3 + CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.483e+06, 'cm^3/(mol*s)'), + n = 2, + Ea = (8270, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 137, + label = "CH4 + CH2(S) <=> CH3 + CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.867e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (-497, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 138, + label = "CH4 + C2H <=> CH3 + C2H2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.3e+13, 'cm^3/(mol*s)'), n=0, Ea=(600, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 139, + label = "CH3OH + H <=> CH2OH + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.55e+06, 'cm^3/(mol*s)'), + n = 2.351, + Ea = (5912, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 140, + label = "CH3OH + H <=> CH3O + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.49e+06, 'cm^3/(mol*s)'), + n = 2.147, + Ea = (11134, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 141, + label = "CH3OH + O <=> OH + CH2OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.47e+13, 'cm^3/(mol*s)'), n=0, Ea=(5306, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 142, + label = "CH3OH + O <=> OH + CH3O", + degeneracy = 1, + kinetics = Arrhenius(A=(8.2e+12, 'cm^3/(mol*s)'), n=0, Ea=(9040, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 143, + label = "CH3OH + OH <=> CH2OH + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (142000, 'cm^3/(mol*s)'), + n = 2.37, + Ea = (-965.2, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 144, + label = "CH3OH + OH <=> CH3O + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(16000, 'cm^3/(mol*s)'), n=2.7, Ea=(53.3, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 145, + label = "CH3OH + O2 <=> CH2OH + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (358000, 'cm^3/(mol*s)'), + n = 2.27, + Ea = (42760, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 146, + label = "CH3OH + HO2 <=> CH2OH + H2O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.28e-05, 'cm^3/(mol*s)'), + n = 5.06, + Ea = (10213, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 147, + label = "CH3OH + HO2 <=> CH3O + H2O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.0334, 'cm^3/(mol*s)'), + n = 4.12, + Ea = (16233, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 148, + label = "CH3OH + CH <=> CH3 + CH2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (9.04e+18, 'cm^3/(mol*s)'), + n = -1.93, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 149, + label = "CH3OH + CH2 <=> CH3 + CH2OH", + degeneracy = 1, + kinetics = Arrhenius(A=(32, 'cm^3/(mol*s)'), n=3.2, Ea=(7175, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 150, + label = "CH3OH + CH2 <=> CH3 + CH3O", + degeneracy = 1, + kinetics = Arrhenius(A=(14.5, 'cm^3/(mol*s)'), n=3.1, Ea=(6940, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 151, + label = "CH3OH + CH2(S) <=> CH3 + CH3O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-550, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 152, + label = "CH3OH + CH2(S) <=> CH3 + CH2OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(-550, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 153, + label = "CH3OH + CH3 <=> CH2OH + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(665, 'cm^3/(mol*s)'), n=3.03, Ea=(8720, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 154, + label = "CH3OH + CH3 <=> CH3O + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(21500, 'cm^3/(mol*s)'), n=2.27, Ea=(8710, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 155, + label = "CH3OH + C2H <=> C2H2 + CH2OH", + degeneracy = 1, + kinetics = Arrhenius(A=(6e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 156, + label = "CH3OH + C2H <=> C2H2 + CH3O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 157, + label = "CH3OH + C2H3 <=> C2H4 + CH2OH", + degeneracy = 1, + kinetics = Arrhenius(A=(32, 'cm^3/(mol*s)'), n=3.2, Ea=(7175, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 158, + label = "CH3OH + C2H3 <=> C2H4 + CH3O", + degeneracy = 1, + kinetics = Arrhenius(A=(14.5, 'cm^3/(mol*s)'), n=3.1, Ea=(6940, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 159, + label = "C2H + H <=> C2H2", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(2.25e+13, 'cm^3/(mol*s)'), n=0.32, Ea=(0, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (3.75e+33, 'cm^6/(mol^2*s)'), + n = -4.8, + Ea = (1900, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.646, + T3 = (132, 'K'), + T1 = (1315, 'K'), + T2 = (5566, 'K'), + efficiencies = {'[Ar]': 0.70, '[He]': 0.70, 'O': 6.00, '[C-]#[O+]': 1.50, 'O=C=O': 2.00, 'C': 2.00, 'C=O': 2.50, 'CO': 3.00, 'CC': 3.00}, + ), +) + +entry( + index = 160, + label = "C2H + O <=> CH + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(5.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 161, + label = "C2H + OH <=> H + HCCO", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 162, + label = "C2H + H2 <=> H + C2H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.11e+06, 'cm^3/(mol*s)'), + n = 2.32, + Ea = (882, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 163, + label = "C2H + O2 <=> HCO + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.63e+14, 'cm^3/(mol*s)'), + n = -0.35, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 164, + label = "HCCO + H <=> CH2(S) + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.32e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 165, + label = "HCCO + O <=> H + CO + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.73e+14, 'cm^3/(mol*s)'), + n = -0.112, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 166, + label = "HCCO + O <=> CH + CO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.95e+13, 'cm^3/(mol*s)'), n=0, Ea=(1113, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 167, + label = "HCCO + O2 <=> OH + CO + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.567e+12, 'cm^3/(mol*s)'), n=0, Ea=(854, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 168, + label = "HCCO + CH <=> CO + C2H2", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 169, + label = "HCCO + CH2 <=> C2H3 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 170, + label = "HCCO + HCCO <=> CO + CO + C2H2", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 171, + label = "C2H2 <=> H2CC", + degeneracy = 1, + kinetics = Lindemann( + arrheniusHigh = Arrhenius(A=(8e+14, 's^-1'), n=-0.52, Ea=(50750, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (2.45e+15, 'cm^3/(mol*s)'), + n = -0.64, + Ea = (49700, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {'[Ar]': 0.69, '[He]': 0.70, 'O': 6.00, '[C-]#[O+]': 1.50, 'O=C=O': 2.00, 'C': 2.00, 'C=O': 2.50, 'CO': 3.00, 'CC': 3.00}, + ), +) + +entry( + index = 172, + label = "C2H2 + H <=> C2H3", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (5.54e+08, 'cm^3/(mol*s)'), + n = 1.64, + Ea = (2096, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (3.63e+27, 'cm^6/(mol^2*s)'), + n = -3.38, + Ea = (847, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.215, + T3 = (10.7, 'K'), + T1 = (1043, 'K'), + T2 = (2341, 'K'), + efficiencies = {'[Ar]': 0.70, '[He]': 0.70, 'O': 6.00, '[C-]#[O+]': 1.50, 'O=C=O': 2.00, 'C': 2.00, 'C=O': 2.50, 'CO': 3.00, 'CC': 3.00}, + ), +) + +entry( + index = 173, + label = "C2H2 + O <=> H + HCCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (8.679e+08, 'cm^3/(mol*s)'), + n = 1.4, + Ea = (2206, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 174, + label = "C2H2 + O <=> CO + CH2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.304e+08, 'cm^3/(mol*s)'), + n = 1.4, + Ea = (2206, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 175, + label = "C2H2 + OH <=> H + CH2CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.867, 'cm^3/(mol*s)'), + n = 3.566, + Ea = (-2370, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 176, + label = "C2H2 + OH <=> C2H + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.63e+06, 'cm^3/(mol*s)'), + n = 2.14, + Ea = (17060, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 177, + label = "C2H2 + OH <=> CH3 + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (614000, 'cm^3/(mol*s)'), + n = 1.62, + Ea = (-731, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 178, + label = "H2CC + H <=> C2H2 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 179, + label = "H2CC + OH <=> CH2CO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 180, + label = "H2CC + O2 <=> HCO + HCO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.124e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 181, + label = "CH2 + CO <=> CH2CO", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (8.1e+11, 'cm^3/(mol*s)'), + n = 0.5, + Ea = (4510, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (2.69e+33, 'cm^6/(mol^2*s)'), + n = -5.11, + Ea = (7095, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.591, + T3 = (275, 'K'), + T1 = (1226, 'K'), + T2 = (5185, 'K'), + efficiencies = {'[Ar]': 0.70, '[He]': 0.70, 'O': 6.00, '[C-]#[O+]': 1.50, 'O=C=O': 2.00, 'C': 2.00, 'C=O': 2.50, 'CO': 3.00, 'CC': 3.00}, + ), +) + +entry( + index = 182, + label = "CH2CO + H <=> HCCO + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.2e+07, 'cm^3/(mol*s)'), + n = 1.9, + Ea = (11850, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 183, + label = "CH2CO + H <=> CH3 + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.676e+08, 'cm^3/(mol*s)'), + n = 1.45, + Ea = (2780, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 184, + label = "CH2CO + O <=> OH + HCCO", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(10300, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 185, + label = "CH2CO + O <=> CH2 + CO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.08e+12, 'cm^3/(mol*s)'), n=0, Ea=(1351, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 186, + label = "CH2CO + O <=> HCO + HCO", + degeneracy = 1, + kinetics = Arrhenius(A=(3.61e+11, 'cm^3/(mol*s)'), n=0, Ea=(1351, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 187, + label = "CH2CO + O <=> CO + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(3.61e+11, 'cm^3/(mol*s)'), n=0, Ea=(1351, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 188, + label = "CH2CO + OH <=> HCCO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(11200, 'cm^3/(mol*s)'), n=2.74, Ea=(2220, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 189, + label = "CH2CO + OH <=> CH3 + CO2", + degeneracy = 1, + kinetics = Arrhenius(A=(6.8e+11, 'cm^3/(mol*s)'), n=0, Ea=(-1013, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 190, + label = "CH2CO + OH <=> CH2OH + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.01e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (-1013, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 191, + label = "CH2CO + CH <=> C2H3 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.45e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 192, + label = "C2H3 + H <=> C2H4", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(3.88e+13, 'cm^3/(mol*s)'), n=0.2, Ea=(0, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (1.4e+30, 'cm^6/(mol^2*s)'), + n = -3.86, + Ea = (3320, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.782, + T3 = (207.5, 'K'), + T1 = (2663, 'K'), + T2 = (6095, 'K'), + efficiencies = {'[Ar]': 0.70, '[He]': 0.70, 'O': 6.00, '[C-]#[O+]': 1.50, 'O=C=O': 2.00, 'C': 2.00, 'C=O': 2.50, 'CO': 3.00, 'CC': 3.00}, + ), +) + +entry( + index = 193, + label = "C2H3 + H <=> H2 + C2H2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.21e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 194, + label = "C2H3 + H <=> H2CC + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.893e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 195, + label = "C2H3 + O <=> H + CH2CO", + degeneracy = 1, + kinetics = Arrhenius(A=(3.01e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 196, + label = "C2H3 + OH <=> H2O + C2H2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 197, + label = "C2H3 + OH <=> CH3 + HCO", + degeneracy = 1, + kinetics = Arrhenius(A=(6e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 198, + label = "C2H3 + OH <=> CH3CO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 199, + label = "C2H3 + O2 <=> HCO + CH2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.936e+15, 'cm^3/(mol*s)'), + n = -0.959, + Ea = (580, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 200, + label = "C2H3 + O2 <=> CH2CHO + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.849e+09, 'cm^3/(mol*s)'), + n = 0.923, + Ea = (226, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 201, + label = "C2H3 + O2 <=> C2H2 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(44, 'cm^3/(mol*s)'), n=2.95, Ea=(186, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 202, + label = "C2H3 + CH3 <=> CH4 + C2H2", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+12, 'cm^3/(mol*s)'), n=0, Ea=(-765, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 203, + label = "CH2CHO <=> CH2CO + H", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(1.43e+15, 's^-1'), n=-0.15, Ea=(45606, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (2.44e+29, 'cm^3/(mol*s)'), + n = -3.79, + Ea = (43577, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.796, + T3 = (100, 'K'), + T1 = (50000, 'K'), + T2 = (34204, 'K'), + efficiencies = {'[H][H]': 2.00, 'O': 6.00, '[C-]#[O+]': 1.50, 'O=C=O': 2.00, 'C': 2.00, 'C=O': 2.50, 'CO': 3.00, 'C#C': 3.00, 'C=C': 3.00, 'CC': 3.00}, + ), +) + +entry( + index = 204, + label = "CH2CHO <=> CH3 + CO", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(2.93e+12, 's^-1'), n=0.29, Ea=(40326, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (2.34e+27, 'cm^3/(mol*s)'), + n = -3.18, + Ea = (33445, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.211, + T3 = (199, 'K'), + T1 = (2032, 'K'), + T2 = (111702, 'K'), + efficiencies = {'[H][H]': 2.00, 'O': 6.00, '[C-]#[O+]': 1.50, 'O=C=O': 2.00, 'C': 2.00, 'C=O': 2.50, 'CO': 3.00, 'C#C': 3.00, 'C=C': 3.00, 'CC': 3.00}, + ), +) + +entry( + index = 205, + label = "CH2CHO + H <=> CH3 + HCO", + degeneracy = 1, + kinetics = Arrhenius(A=(2.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 206, + label = "CH2CHO + H <=> CH2CO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 207, + label = "CH2CHO + H <=> CH3CO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(2.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 208, + label = "CH2CHO + O => H + CH2 + CO2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.58e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 209, + label = "CH2CHO + OH <=> H2O + CH2CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 210, + label = "CH2CHO + OH <=> HCO + CH2OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3.01e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 211, + label = "CH2CHO + O2 => OH + CO + CH2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2.3e+10, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 212, + label = "CH3CO <=> CH3 + CO", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(1.07e+12, 's^-1'), n=0.63, Ea=(16895, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (5.65e+18, 'cm^3/(mol*s)'), + n = -0.97, + Ea = (14585, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.36, + T3 = (122, 'K'), + T1 = (50000, 'K'), + T2 = (16935, 'K'), + efficiencies = {'[H][H]': 2.00, 'O': 6.00, '[C-]#[O+]': 1.50, 'O=C=O': 2.00, 'C': 2.00, 'C=O': 2.50, 'CO': 3.00, 'C#C': 3.00, 'C=C': 3.00, 'CC': 3.00}, + ), +) + +entry( + index = 213, + label = "CH3CO + H <=> CH3CHO", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(9.6e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (3.85e+44, 'cm^6/(mol^2*s)'), + n = -8.569, + Ea = (5500, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 1, + T3 = (2900, 'K'), + T1 = (2900, 'K'), + T2 = (5132, 'K'), + efficiencies = {'[H][H]': 2.00, 'O': 6.00, '[C-]#[O+]': 1.50, 'O=C=O': 2.00, 'C': 2.00, 'C=O': 2.50, 'CO': 3.00, 'C#C': 3.00, 'C=C': 3.00, 'CC': 3.00}, + ), +) + +entry( + index = 214, + label = "CH3CO + H <=> CH3 + HCO", + degeneracy = 1, + kinetics = Arrhenius(A=(9.6e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 215, + label = "CH3CO + O <=> CH2CO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(5.27e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 216, + label = "CH3CO + O <=> CH3 + CO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.58e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 217, + label = "CH3CO + OH <=> CH2CO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 218, + label = "CH3CO + OH <=> CH3 + CO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 219, + label = "CH3CO + HO2 <=> CH3 + CO2 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 220, + label = "CH3CO + O2 <=> HO2 + CH2CO", + degeneracy = 1, + kinetics = Arrhenius(A=(2.3e+10, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 221, + label = "CH3CO + CH3 <=> CH4 + CH2CO", + degeneracy = 1, + kinetics = Arrhenius(A=(6.08e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 222, + label = "CH3CHO <=> CH4 + CO", + degeneracy = 1, + kinetics = Lindemann( + arrheniusHigh = Arrhenius(A=(5.44e+21, 's^-1'), n=-1.74, Ea=(86364, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (2.29e+58, 'cm^3/(mol*s)'), + n = -11.3, + Ea = (95922, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {'[H][H]': 2.00, 'O': 6.00, '[C-]#[O+]': 1.50, 'O=C=O': 2.00, 'C': 2.00, 'C=O': 2.50, 'CO': 3.00, 'C#C': 3.00, 'C=C': 3.00, 'CC': 3.00}, + comment = 'Warning: SRI parameters from chemkin file ignored on import.', + ), + longDesc = +u""" +Warning: SRI parameters from chemkin file ignored on import. +""", +) + +entry( + index = 223, + label = "CH3CHO <=> CH3 + HCO", + degeneracy = 1, + kinetics = Lindemann( + arrheniusHigh = Arrhenius(A=(2.18e+22, 's^-1'), n=-1.74, Ea=(86364, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (9.15e+58, 'cm^3/(mol*s)'), + n = -11.3, + Ea = (95922, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {'[H][H]': 2.00, 'O': 6.00, '[C-]#[O+]': 1.50, 'O=C=O': 2.00, 'C': 2.00, 'C=O': 2.50, 'CO': 3.00, 'C#C': 3.00, 'C=C': 3.00, 'CC': 3.00}, + comment = 'Warning: SRI parameters from chemkin file ignored on import.', + ), + longDesc = +u""" +Warning: SRI parameters from chemkin file ignored on import. +""", +) + +entry( + index = 224, + label = "CH3CHO + H <=> CH2CHO + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.05e+09, 'cm^3/(mol*s)'), + n = 1.16, + Ea = (2405, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 225, + label = "CH3CHO + H <=> CH3CO + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.05e+09, 'cm^3/(mol*s)'), + n = 1.16, + Ea = (2405, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 226, + label = "CH3CHO + O <=> OH + CH2CHO", + degeneracy = 1, + kinetics = Arrhenius(A=(2.92e+12, 'cm^3/(mol*s)'), n=0, Ea=(1808, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 227, + label = "CH3CHO + O <=> OH + CH3CO", + degeneracy = 1, + kinetics = Arrhenius(A=(2.92e+12, 'cm^3/(mol*s)'), n=0, Ea=(1808, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 228, + label = "CH3CHO + OH <=> CH3CO + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.69e+08, 'cm^3/(mol*s)'), + n = 1.35, + Ea = (-1574, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 229, + label = "CH3CHO + O2 <=> HO2 + CH3CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (120000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (37560, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 230, + label = "CH3CHO + HO2 <=> CH3CO + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10200, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 231, + label = "CH3CHO + CH3 <=> CH3CO + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.72e+06, 'cm^3/(mol*s)'), + n = 1.77, + Ea = (5920, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 232, + label = "C2H4 <=> H2 + H2CC", + degeneracy = 1, + kinetics = Lindemann( + arrheniusHigh = Arrhenius(A=(3.985e+15, 's^-1'), n=0, Ea=(87060, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (3.71e+16, 'cm^3/(mol*s)'), + n = 0, + Ea = (67816, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {'[Ar]': 0.70, '[He]': 0.70, 'O': 6.00, '[C-]#[O+]': 1.50, 'O=C=O': 2.00, 'C': 2.01, 'C=O': 2.50, 'CO': 3.00, 'CC': 3.00}, + ), +) + +entry( + index = 233, + label = "C2H4 + H <=> C2H5", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (1.232e+09, 'cm^3/(mol*s)'), + n = 1.463, + Ea = (1355, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (2.9e+39, 'cm^6/(mol^2*s)'), + n = -6.642, + Ea = (5769, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 1.569, + T3 = (-9147, 'K'), + T1 = (299, 'K'), + T2 = (152.4, 'K'), + efficiencies = {'[Ar]': 0.70, '[He]': 0.70, 'N#N': 0.86, 'O': 4.92, '[C-]#[O+]': 1.50, 'O=C=O': 2.00, 'C': 2.00, 'C=O': 2.50, 'CO': 3.00, 'CC': 3.00}, + ), +) + +entry( + index = 234, + label = "C2H4 + H <=> C2H3 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (220.1, 'cm^3/(mol*s)'), + n = 3.62, + Ea = (11270, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 235, + label = "C2H4 + O <=> CH3 + HCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (8.355e+06, 'cm^3/(mol*s)'), + n = 1.88, + Ea = (183, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 236, + label = "C2H4 + O <=> H + CH2CHO", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.7e+09, 'cm^3/(mol*s)'), + n = 0.907, + Ea = (839, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 237, + label = "C2H4 + O <=> CH2 + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(14000, 'cm^3/(mol*s)'), n=2.62, Ea=(459, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 238, + label = "C2H4 + OH <=> C2H3 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (21440, 'cm^3/(mol*s)'), + n = 2.745, + Ea = (2216, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 239, + label = "C2H4 + OH <=> CH2O + CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (178000, 'cm^3/(mol*s)'), + n = 1.68, + Ea = (2060, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 240, + label = "C2H4 + OH <=> H + CH3CHO", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.0238, 'cm^3/(mol*s)'), + n = 3.91, + Ea = (1723, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 241, + label = "C2H4 + CH3 <=> C2H3 + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.02e+07, 'cm^3/(mol*s)'), + n = 1.56, + Ea = (16630, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 242, + label = "C2H4 + O2 <=> HO2 + C2H3", + degeneracy = 1, + kinetics = Arrhenius(A=(7.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(60010, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 243, + label = "C2H5 + H <=> C2H6", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (5.21e+17, 'cm^3/(mol*s)'), + n = -0.99, + Ea = (1580, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (1.99e+41, 'cm^6/(mol^2*s)'), + n = -7.08, + Ea = (6685, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.842, + T3 = (125, 'K'), + T1 = (2219, 'K'), + T2 = (6882, 'K'), + efficiencies = {'[Ar]': 0.70, '[He]': 0.70, 'O': 6.00, '[C-]#[O+]': 1.50, 'O=C=O': 2.00, 'C': 2.00, 'C=O': 2.50, 'CO': 3.00, 'CC': 3.00}, + ), +) + +entry( + index = 244, + label = "C2H5 + H <=> H2 + C2H4", + degeneracy = 1, + kinetics = Arrhenius(A=(1.81e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 245, + label = "C2H5 + O <=> CH3 + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(4.42e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 246, + label = "C2H5 + O <=> H + CH3CHO", + degeneracy = 1, + kinetics = Arrhenius(A=(5.89e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 247, + label = "C2H5 + O <=> OH + C2H4", + degeneracy = 1, + kinetics = Arrhenius(A=(2.94e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 248, + label = "C2H5 + O2 <=> HO2 + C2H4", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.355e+07, 'cm^3/(mol*s)'), + n = 1.09, + Ea = (-1975, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 249, + label = "C2H5 + CH3 <=> CH4 + C2H4", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+11, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 250, + label = "C2H5 + CH2O <=> C2H6 + HCO", + degeneracy = 1, + kinetics = Arrhenius(A=(5500, 'cm^3/(mol*s)'), n=2.81, Ea=(5860, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 251, + label = "C2H5 + CH3OH <=> C2H6 + CH2OH", + degeneracy = 1, + kinetics = Arrhenius(A=(32, 'cm^3/(mol*s)'), n=3.2, Ea=(7175, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 252, + label = "C2H6 + H <=> C2H5 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.133e+08, 'cm^3/(mol*s)'), + n = 1.9, + Ea = (7530, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 253, + label = "C2H6 + O <=> OH + C2H5", + degeneracy = 1, + kinetics = Arrhenius(A=(176300, 'cm^3/(mol*s)'), n=2.8, Ea=(5803, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 254, + label = "C2H6 + OH <=> C2H5 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(9.463e+06, 'cm^3/(mol*s)'), n=2, Ea=(994, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 255, + label = "C2H6 + CH <=> CH3 + C2H4", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.077e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (-262, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 256, + label = "C2H6 + CH2(S) <=> CH3 + C2H5", + degeneracy = 1, + kinetics = Arrhenius(A=(3.3e+13, 'cm^3/(mol*s)'), n=0, Ea=(-660, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 257, + label = "C2H6 + CH3 <=> C2H5 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(5.6e+10, 'cm^3/(mol*s)'), n=0, Ea=(9420, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 258, + label = "C2H6 + O2 <=> C2H5 + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (729000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (49160, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 259, + label = "C2H6 + HO2 <=> C2H5 + H2O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (110000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (16850, 'cal/mol'), + T0 = (1, 'K'), + ), +) + diff --git a/input/thermo/libraries/FFCM1(-).py b/input/thermo/libraries/FFCM1(-).py new file mode 100644 index 0000000000..231e25aa2e --- /dev/null +++ b/input/thermo/libraries/FFCM1(-).py @@ -0,0 +1,1101 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "FFCM1(-)" +shortDesc = u"" +longDesc = u""" +Foundational Fuel Chemistry Model Version 1.0 (excited species removed) +http://web.stanford.edu/group/haiwanglab/FFCM1/pages/FFCM1.html + +FFCM-1 +H2/CO/C1 reaction model - Chemkin form - version v1.0c +Release date: 05/31/3016. + +G. P. Smith, Y. Tao, and H. Wang, Foundational Fuel Chemistry Model Version 1.0 (FFCM-1), +http://nanoenergy.stanford.edu/ffcm1, 2016. + +Species that were not included: +OH* ATcT AO 1H 1 0 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 + 2.75582920E+00 1.39848756E-03-4.19428493E-07 6.33453282E-11-3.56042218E-15 2! OH A 2Sigma+ (excited) + 5.09751756E+04 5.62581429E+00 3.46084428E+00 5.01872172E-04-2.00254474E-06 3! CAS: 3352-57-6 (?) + 3.18901984E-09-1.35451838E-12 5.07349466E+04 1.73976415E+00 5.17770741E+04 4! Uncertainty unknown => -1.0 +CH* EG4/09C 1H 1 0 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 + 2.78220752E+00 1.47246754E-03-4.63436227E-07 7.32736021E-11-4.19705404E-15 2! CH A2Delta excited state only + 1.04547060E+05 5.17421018E+00 3.47250101E+00 4.26443626E-04-1.95181794E-06 3! CAS: 3315-37-5 + 3.51755043E-09-1.60436174E-12 1.04334869E+05 1.44799533E+00 1.05378099E+05 4! Uncertainty unknown => -1.0 +CH2* IU3/03C 1H 2 0 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 + 3.13501686E+00 2.89593926E-03-8.16668090E-07 1.13572697E-10-6.36262835E-15 2! Methylene radical excited + 5.05040504E+04 4.06030621E+00 4.19331325E+00-2.33105184E-03 8.15676451E-06 3! CAS 2465-56-7 +-6.62985981E-09 1.93233199E-12 5.03662246E+04-7.46734310E-01 5.15724919E+04 4! 429.039 +- 0.14 kJ/mol ATcT 31.01.2011 +HOCO ATcT/AC 1O 2H 1 0G 200.000 6000.000 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 + 5.39206152E+00 4.11221455E-03-1.48194900E-06 2.39875460E-10-1.43903104E-14 2! Carboxyl radical +-2.38606717E+04-2.23529091E+00 2.92207919E+00 7.62453859E-03 3.29884437E-06 3! CAS 2564-86-5 +-1.07135205E-08 5.11587057E-12-2.30281524E+04 1.12925886E+01-2.18076591E+04 4! -181.32+/-2.3 kJ/mol ATcT 31.01.201111 +CH3O2 T04/10C 1H 3O 2 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 + 5.55530486E+00 9.12236137E-03-3.23851661E-06 5.18713798E-10-3.08834151E-14 2! Methylperoxide radical +-1.03569402E+03-3.99158547E+00 4.97169544E+00-5.29356557E-03 4.77334149E-05 3! CAS: 2143-58-0 +-5.77065617E-08 2.22219969E-11-1.29022161E+02 2.81501182E+00 1.43618036E+03 4! 12.055 +- 0.9 kJ/mol AtcT 10-05-2012 +CH3O2H A 7/05C 1H 4O 2 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 + 7.76538058E+00 8.61499712E-03-2.98006935E-06 4.68638071E-10-2.75339255E-14 2! Methylperoxide +-1.82979984E+04-1.43992663E+01 2.90540897E+00 1.74994735E-02 5.28243630E-06 3! CAS: 3031-73-0 +-2.52827275E-08 1.34368212E-11-1.68894632E+04 1.13741987E+01-1.52423685E+04 4! 12.055 +- 0.9 kJ/mol AtcT 10-05-2012 +C2H5OH L 8/88C 2H 6O 1 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 + 0.65624365E+01 0.15204222E-01-0.53896795E-05 0.86225011E-09-0.51289787E-13 2! Ethanol +-0.31525621E+05-0.94730202E+01 0.48586957E+01-0.37401726E-02 0.69555378E-04 3! CAS: 64-17-5 +-0.88654796E-07 0.35168835E-10-0.29996132E+05 0.48018545E+01-0.28257829E+05 4! -234.56 +- 0.2 kJ/mol ATcT 10.05.2012 +CH3OCH3 T03/10C 2H 6O 1 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 + 5.64844274E+00 1.63381875E-02-5.86802189E-06 9.46836384E-10-5.66504295E-14 2! Dimethyl ether +-2.50864216E+04-5.96267354E+00 5.30562273E+00-2.14253958E-03 5.30873092E-05 3! CAS: 115-10-6 +-6.23146897E-08 2.30730916E-11-2.39655820E+04 7.13244569E-01-2.21221696E+04 4! -184.02 +-0.43 kJ/mol ATcT 10.05.2012 +CH2CH2OH T05/11C 2H 5O 1 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 + 7.01348674E+00 1.20204391E-02-4.21992012E-06 6.70675981E-10-3.97135273E-14 2! 2-Hydroxylethyl +-6.16161779E+03-8.62052409E+00 4.20954137E+00 9.12964578E-03 2.47462263E-05 3! CAS: 4422-54-2 +-3.92945764E-08 1.66541312E-11-4.91511371E+03 8.30445413E+00-3.10541451E+03 4! -25.82+- 0.6 kJ/mol ATcT 10.05.2012 +CH3CHOH T06/11C 2H 5O 1 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 + 6.35842302E+00 1.24356276E-02-4.33096839E-06 6.84530381E-10-4.03713238E-14 2! 1-Hydroxylethyl +-9.53018581E+03-6.05106112E+00 4.22283250E+00 5.12174798E-03 3.48386522E-05 3! CAS: 2348-46-1 +-4.91943637E-08 2.01183723E-11-8.35622088E+03 8.01675700E+00-6.64945980E+03 4! -54.03 +- 4.0 kJ/mol ATcT 10.05.2012 +CH3CH2O T06/11C 2H 5O 1 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 + 6.55053877E+00 1.32525511E-02-4.74726060E-06 7.64699226E-10-4.57008357E-14 2! Ethyl oxide radical +-4.47191998E+03-9.61231141E+00 3.26905655E+00 9.33562904E-03 2.96317166E-05 3! CAS: 2154-50-9 +-4.53411341E-08 1.88795595E-11-2.95022955E+03 1.04200942E+01-1.37951605E+03 4! -13.6 +-4.0 kJ/mol ATcT 10.05.2012 +CH3OCH2 A10/04C 2H 5O 1 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 + 5.94067593E+00 1.29906358E-02-4.56921036E-06 7.26888932E-10-4.30599587E-14 2! CH2-O-CH3 radical +-2.58503562E+03-4.52841964E+00 4.53195381E+00 7.81884271E-03 1.94968539E-05 3! CAS: 16520-04-0 +-2.74538336E-08 1.06521135E-11-1.70629244E+03 5.06122980E+00 1.15460803E+02 4! -2.8 +- 1.2 kcal/mol ATcT 10.05.2012 (from MacMillen Golden 1982) +CH2OCH2 L 8/88C 2H 4O 1 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 + 0.54887641E+01 0.12046190E-01-0.43336931E-05 0.70028311E-09-0.41949088E-13 2! Oxirane, cyc-(CH2)2O, Ethylene oxide +-0.91804251E+04-0.70799605E+01 0.37590532E+01-0.94412180E-02 0.80309721E-04 3! CAS: 75-21-8 +-0.10080788E-06 0.40039921E-10-0.75608143E+04 0.78497475E+01 0.425 4! -52.681 +- 0.425 kJ/mol ATcT 31.01.2011 +C2H3OH T03/10C 2H 4O 1 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 + 7.49818166E+00 1.03957000E-02-3.66891058E-06 5.85205827E-10-3.47373827E-14 2! Vinyl Alcohol +-1.81643092E+04-1.38388104E+01 2.28758479E+00 1.97013262E-02 1.96382662E-06 3! CAS: 557-75-5 +-1.94389758E-08 1.02616778E-11-1.65373421E+04 1.41333462E+01-1.49958566E+04 4! -28.85+/-2. kcal/mol ATcT 10.05.2012 +C2H3O A 1/05C 2H 3O 1 0G 200.000 6000.000 1000. 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 + 5.60158035E+00 9.17613962E-03-3.28028902E-06 5.27903888E-10-3.15362241E-14 2! Oxirane (ethylene oxide) radical + 1.71446252E+04-5.47228512E+00 3.58349017E+00-6.02275805E-03 6.32426867E-05 3! 31586-84-2 +-8.18540707E-08 3.30444505E-11 1.85681353E+04 9.59725926E+00 1.97814471E+04 4! No ATcT value, G3B3 +- 8 kJ/mol +HCCOH T12/09C 2H 2O 1 0G 200.000 6000.000 1000.0 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 + 6.37509678E+00 5.49429011E-03-1.88136576E-06 2.93803536E-10-1.71771901E-14 2! Ethynol, Hydroxyacetylene + 8.93277676E+03-8.24498007E+00 2.05541154E+00 2.52003372E-02-3.80821654E-05 3! CAS: 32038-79-2 + 3.09890632E-08-9.89799902E-12 9.76872113E+03 1.22271534E+01 1.33 4! 92.7 +- 1.33 kJ/mol ATcT 31.01.2011 +C2O T 8/11C 2O 1 0 0G 200.000 6000.000 1000.0 1! Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 + 5.42468378E+00 1.85393945E-03-5.17932956E-07 6.77646230E-11-3.53315237E-15 2! Carbon oxide + 4.37161379E+04-3.69608405E+00 2.86278214E+00 1.19701204E-02-1.80851222E-05 3! 12071-23-7 + 1.52777730E-08-5.20063163E-12 4.43125964E+04 8.89759099E+00 1.2 4! 378.86 +/- 1.2 kJ/mol ATcT 31.01.2011 +""" +entry( + index = 1, + label = "Ar", + molecule = +""" +1 Ar u0 p4 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,4.37967], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,4.37967], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 +Argon +CAS: 7440-37-1 +Reference element +""", +) + +entry( + index = 2, + label = "He", + molecule = +""" +1 He u0 p1 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,0.928724], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,0.928724], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 +Helium +CAS: 7440-59-7 +Reference element""", +) + +entry( + index = 3, + label = "N2", + molecule = +""" +1 N u0 p1 c0 {2,T} +2 N u0 p1 c0 {1,T} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.53101,-0.000123661,-5.02999e-07,2.43531e-09,-1.40881e-12,-1046.98,2.96747], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.95258,0.0013969,-4.92632e-07,7.8601e-11,-4.60755e-15,-923.949,5.87189], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 +Nitrogen +CAS:7727-37-9 +Reference element +""", +) + +entry( + index = 4, + label = "H2", + molecule = +""" +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.34433,0.00798052,-1.94782e-05,2.01572e-08,-7.37612e-12,-917.935,0.68301], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.93287,0.000826608,-1.46402e-07,1.541e-11,-6.88805e-16,-813.066,-1.02433], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 +Hydrogen +CAS: 1333-74-0 +Reference element +""", +) + +entry( + index = 5, + label = "H", + molecule = +""" +multiplicity 2 +1 H u1 p0 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.5,0,0,0,0,25473.7,-0.446683], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.5,0,0,0,0,25473.7,-0.446683], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 +Atomic hydrogen +CAS: 12385-13-6 +217.997805 +- 0.000008 kJ/mol ATcT 31.01.2011 +""", +) + +entry( + index = 6, + label = "O", + molecule = +""" +multiplicity 3 +1 O u2 p2 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.16827,-0.00327932,6.64306e-06,-6.12807e-09,2.11266e-12,29122.3,2.05193], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.54364,-2.73162e-05,-4.1903e-09,4.95482e-12,-4.79554e-16,29226,4.92229], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 +Atomic oxygen +CAS:17778-80-2 +249.22916 +- 0.00203 kJ/mol ATcT 31.01.2011 +""", +) + +entry( + index = 7, + label = "O2", + molecule = +""" +multiplicity 3 +1 O u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.78246,-0.00299673,9.8473e-06,-9.6813e-09,3.24373e-12,-1063.94,3.65768], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.66096,0.000656366,-1.4115e-07,2.05798e-11,-1.29913e-15,-1215.98,3.41536], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 +Molecular oxygen +CAS: 7782-44-7 +Reference element +""", +) + +entry( + index = 8, + label = "OH", + molecule = +""" +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.99198,-0.00240107,4.61664e-06,-3.87916e-09,1.3632e-12,3368.9,-0.103998], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.83853,0.00110741,-2.94e-07,4.20699e-11,-2.4229e-15,3697.81,5.84495], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 +Hydroxyl radical +CAS: 3352-57-6 +37.5011 +- 0.0259 kJ/mol ATcT 31.01.2011 +""", +) + +entry( + index = 9, + label = "H2O", + molecule = +""" +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.19864,-0.0020364,6.52034e-06,-5.48793e-09,1.77197e-12,-30293.7,-0.849009], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.67704,0.00297318,-7.73769e-07,9.44335e-11,-4.269e-15,-29885.9,6.88255], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 +Water(v) +CAS: 7732-18-5 +-241.8222 +- 0.0259 kJ/mol ATcT 31.01.2011 +""", +) + +entry( + index = 10, + label = "HO2", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.3018,-0.00474912,2.11583e-05,-2.42764e-08,9.29225e-12,264.018,3.71666], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.17229,0.00188118,-3.46277e-07,1.94658e-11,1.76257e-16,31.0207,2.95768], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 +Perhydroxyl radical +CAS: 3170-83-0 +12.271 +- 0.157 kJ/mol ATcT 31.01.2011 +""", +) + +entry( + index = 11, + label = "H2O2", + molecule = +""" +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.31515,-0.000847391,1.76404e-05,-2.26763e-08,9.0895e-12,-17706.7,3.27373], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.57977,0.00405326,-1.29845e-06,1.98211e-10,-1.13969e-14,-18007.2,0.664971], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""T 8/03""", + longDesc = +u""" +Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 +Hydrogen peroxide +CAS 7722-84-1 +-135.4416 +- 0.0622 kJ/mol ATcT 31.01.2011 +""", +) + +entry( + index = 12, + label = "CO", + molecule = +""" +1 C u0 p1 c-1 {2,T} +2 O u0 p1 c+1 {1,T} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.57953,-0.000610354,1.01681e-06,9.07006e-10,-9.04424e-13,-14344.1,3.50841], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.04849,0.00135173,-4.85794e-07,7.88536e-11,-4.69807e-15,-14266.1,6.0171], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""RUS 79""", + longDesc = +u""" +Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 +Carbon monoxide +CAS 630-08-0 +-110.525 +- 0.0251 kJ/mol ATcT 31.01.2011 +""", +) + +entry( + index = 13, + label = "CO2", + molecule = +""" +1 C u0 p0 c0 {2,D} {3,D} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.35681,0.00898413,-7.12206e-06,2.4573e-09,-1.42885e-13,-48372,9.9009], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.63651,0.00274146,-9.95898e-07,1.60387e-10,-9.16199e-15,-49024.9,-1.9349], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""L 7/88""", + longDesc = +u""" +Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 +Carbon dioxide +CAS 124-38-9 +-393.4743 +- 0.014 kJ/mol ATcT 31.01.2011 +""", +) + +entry( + index = 14, + label = "C", + molecule = +""" +multiplicity 5 +1 C u4 p0 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.55424,-0.000321538,7.33792e-07,-7.32235e-10,2.66521e-13,85442.7,4.53131], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.60558,-0.000195934,1.06737e-07,-1.64239e-11,8.18706e-16,85411.7,4.19239], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""L 7/88""", + longDesc = +u""" +Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 +Carbon atom +CAS 7440-44-0 +716.8734 +- 0.0555 kJ/mol ATcT 31.01.2011 +""", +) + +entry( + index = 15, + label = "CH", + molecule = +""" +multiplicity 4 +1 C u3 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.48976,0.000324322,-1.68998e-06,3.16284e-09,-1.40618e-12,70612.6,2.08428], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.52094,0.00176536,-4.61477e-07,5.92897e-11,-3.34745e-15,70946.8,7.40518], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""IU3/03""", + longDesc = +u""" +Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 +Methylidyne +CAS 3315-37-5 +596.173 +- 0.124 kJ/mol ATcT 31.01.2011 +""", +) + +entry( + index = 16, + label = "CH2", + molecule = +""" +multiplicity 3 +1 C u2 p0 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.71758,0.00127391,2.17347e-06,-3.48858e-09,1.65209e-12,45872.4,1.75298], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.14632,0.00303671,-9.96474e-07,1.50484e-10,-8.57336e-15,46041.3,4.72342], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""IU3/03""", + longDesc = +u""" +Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 +Methylene radical +CAS 2465-56-7 +391.458 +- 0.133 kJ/mol ATcT 31.01.2011 +""", +) + +entry( + index = 17, + label = "CH2(S)", + molecule = +""" +1 C u0 p1 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.19331,-0.00233105,8.15676e-06,-6.62986e-09,1.93233e-12,50366.2,-0.746734], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.13502,0.00289594,-8.16668e-07,1.13573e-10,-6.36263e-15,50504.1,4.06031], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""IU3/03""", + longDesc = +u""" +Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 +Methylene radical excited +CAS 2465-56-7 +429.039 +- 0.14 kJ/mol ATcT 31.01.2011 +""", +) + +entry( + index = 18, + label = "CH3", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.65718,0.0021266,5.45839e-06,-6.6181e-09,2.46571e-12,16422.7,1.67354], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.97812,0.00579785,-1.97558e-06,3.07298e-10,-1.79174e-14,16509.5,4.72248], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""IU0702""", + longDesc = +u""" +Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 +Methyl radical +CAS 2229-07-4 +146.4941 +- 0.079 kJ/mol ATcT 31.01.2011 +""", +) + +entry( + index = 19, + label = "CH4", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[5.14911,-0.0136622,4.91454e-05,-4.84247e-08,1.66603e-11,-10246.6,-4.63849], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[1.65326,0.0100263,-3.31661e-06,5.36483e-10,-3.14697e-14,-10009.6,9.90506], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""g 8/99""", + longDesc = +u""" +Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 +Methane +CAS 74-82-8 +-74.5335 +- 0.0554 kJ/mol ATcT 31.01.2011 +""", +) + +entry( + index = 20, + label = "HCO", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,D} {3,S} +2 O u0 p2 c0 {1,D} +3 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.23755,-0.00332075,1.4003e-05,-1.3424e-08,4.37416e-12,3872.41,3.30835], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.92002,0.00252279,-6.71004e-07,1.05616e-10,-7.43798e-15,3653.43,3.58077], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""T 5/03""", + longDesc = +u""" +Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 +Formyl radical HC=O +CAS 2597-44-6 +41.827 +- 0.101 kJ/mol ATcT 31.01.2011 +""", +) + +entry( + index = 21, + label = "CH2O", + molecule = +""" +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 O u0 p2 c0 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.79372,-0.00990833,3.7322e-05,-3.79285e-08,1.31773e-11,-14379.2,0.602798], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.16953,0.00619321,-2.25056e-06,3.65976e-10,-2.20149e-14,-14548.7,6.04208], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""g 8/88""", + longDesc = +u""" +Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 +Formaldehyde +CAS 50-00-0 +-109.164 +- 0.101 kJ/mol ATcT 31.01.2011 +""", +) + +entry( + index = 22, + label = "CH2OH", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.47834,-0.0013507,2.78485e-05,-3.64869e-08,1.47907e-11,-3500.73,3.30913], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.09314,0.00594761,-2.06497e-06,3.23008e-10,-1.88126e-14,-4034.1,-1.84691], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""IU2/03""", + longDesc = +u""" +Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 +Hydroxymethyl radical +CAS 2597-43-5 +-16.097 +- 0.422 kJ/mol ATcT 31.01.2011 +""", +) + +entry( + index = 23, + label = "CH3O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.71181,-0.00280463,3.76551e-05,-4.73072e-08,1.86588e-11,1295.7,6.57241], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.75779,0.00744142,-2.69705e-06,4.38091e-10,-2.63537e-14,378.112,-1.9668], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""IU1/03""", + longDesc = +u""" +Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 +Methoxy radical +CAS 2143-68-2 +21.845 +- 0.35 kJ/mol ATcT 31.01.2011 +""", +) + +entry( + index = 24, + label = "CH3OH", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[5.65851,-0.0162983,6.91938e-05,-7.58373e-08,2.80428e-11,-25612,-0.897331], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.52727,0.0103179,-3.62893e-06,5.77448e-10,-3.42183e-14,-26002.9,5.16759], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""T06/02""", + longDesc = +u""" +Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 +Methanol +CAS 67-56-1 +-200.702 +- 0.169 kJ/mol ATcT 31.01.2011 +""", +) + +entry( + index = 25, + label = "C2H", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.89868,0.0132988,-2.80733e-05,2.89485e-08,-1.07502e-11,67061.6,6.18548], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.6627,0.00382492,-1.36633e-06,2.13455e-10,-1.23217e-14,67168.4,3.92206], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""T 5/10""", + longDesc = +u""" +Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 +Ethynyl radical +CAS 2122-48-7 +567.905 +- 0.163 kJ/mol ATcT 31.01.2011 +""", +) + +entry( + index = 26, + label = "C2H2", + molecule = +""" +1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.80868,0.0233616,-3.55172e-05,2.80153e-08,-8.50075e-12,26429,13.9397], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.65878,0.00488397,-1.60829e-06,2.46975e-10,-1.38606e-14,25759.4,-3.99838], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""g 1/91""", + longDesc = +u""" +Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 +Ethyne, Acetylene +CAS: 74-86-2 +228.324 +- 0.142 kJ/mol ATcT 31.01.2011 +""", +) + +entry( + index = 27, + label = "C2H3", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u1 p0 c0 {1,D} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.36378,0.000265766,2.79621e-05,-3.72987e-08,1.5159e-11,34475,7.9151], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.15027,0.00754021,-2.62998e-06,4.15974e-10,-2.45408e-14,33856.6,1.72812], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""ATcT/A""", + longDesc = +u""" +Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 +Vinyl radical H2C=CH* +CAS: 2669-89-8 +297.272 +- 0.454 kJ/mol ATcT 31.01.2011 +""", +) + +entry( + index = 28, + label = "C2H4", + molecule = +""" +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.9592,-0.00757051,5.7099e-05,-6.91588e-08,2.69884e-11,5089.78,4.0973], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.99183,0.0104834,-3.71721e-06,5.94628e-10,-3.5363e-14,4268.66,-0.269082], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""g 1/00""", + longDesc = +u""" +Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 +Ethene, ethylene +CAS: 74-85-1 +52.555 +- 0.142 kJ/mol ATcT 31.01.2011 +""", +) + +entry( + index = 29, + label = "C2H5", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.24186,-0.00356905,4.82667e-05,-5.85401e-08,2.25805e-11,12969,4.44704], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.32196,0.0123931,-4.39681e-06,7.0352e-10,-4.18435e-14,12175.9,0.171104], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""IU1/07""", + longDesc = +u""" +Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 +Ethyl radical CH3CH2 +CAS:2025-56-1 +119.7 +- 0.7 kJ/mol ATcT 10.05.2012 +""", +) + +entry( + index = 30, + label = "C2H6", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.29143,-0.00550155,5.99438e-05,-7.08466e-08,2.68686e-11,-11522.2,2.66679], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.04666,0.0153539,-5.47039e-06,8.77827e-10,-5.23168e-14,-12447.3,-0.968698], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""g 8/88""", + longDesc = +u""" +Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 +Ethane +CAS: 74-84-0 +-83.775 +- 0.159 kJ/mol ATcT 31.01.2011 +""", +) + +entry( + index = 31, + label = "HCCO", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,T} {4,S} +2 C u0 p0 c0 {1,T} {3,S} +3 O u1 p2 c0 {2,S} +4 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.87608,0.0221205,-3.58869e-05,3.05403e-08,-1.01281e-11,20163.4,13.6968], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.91479,0.00371409,-1.30137e-06,2.06473e-10,-1.21477e-14,19359.6,-5.50567], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""T 4/09""", + longDesc = +u""" +Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 +Ketenyl radical +CAS: 51095-15-9 +177.966 +- 0.585 kJ/mol ATcT 31.01.2011 +""", +) + +entry( + index = 32, + label = "CH2CO", + molecule = +""" +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 O u0 p2 c0 {2,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.13241,0.0181319,-1.74093e-05,9.35336e-09,-2.01725e-12,-7148.09,13.3808], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.75871,0.00635124,-2.25955e-06,3.62322e-10,-2.15856e-14,-8085.33,-4.9649], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""g 4/02""", + longDesc = +u""" +Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 +Ketene H2C=C=O +CAS: 463-51-4 +-48.569 +- 0.144 kJ/mol ATcT 31.01.2011 +""", +) + +entry( + index = 33, + label = "CH2CHO", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {6,S} +3 O u1 p2 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.66874,0.0096233,1.60617e-05,-2.87682e-08,1.2503e-11,219.438,12.5694], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.91637,0.0088465,-3.14955e-06,5.05413e-10,-3.01305e-14,-1047.8,-6.1065], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""T04/06""", + longDesc = +u""" +Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 +Vinoxy radical, CH2=CH-O +CAS: 6912-06-7 +No ATcT value, G3B3 +- 8 kJ/mol +""", +) + +entry( + index = 34, + label = "CH3CHO", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,D} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u0 p2 c0 {2,D} +7 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.72946,-0.00319329,4.75349e-05,-5.74586e-08,2.19311e-11,-21572.9,4.10302], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.40411,0.0117231,-4.22631e-06,6.83725e-10,-4.09849e-14,-22593.1,-3.48079], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""L 8/88""", + longDesc = +u""" +Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 +Acetaldehyde +CAS: 75-07-0 +-165.374 +- 0.307 kJ/mol ATcT 31.01.2011 +""", +) + +entry( + index = 35, + label = "CH3CO", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u0 p2 c0 {2,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.03587,0.000877295,3.071e-05,-3.92476e-08,1.52969e-11,-2682.07,7.86177], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.31372,0.00917378,-3.32204e-06,5.39475e-10,-3.24524e-14,-3645.04,-1.67576], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""IU2/03""", + longDesc = +u""" +Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 +Acetyl radical CH3-C=O +CAS: 3170-69-2 +-9.678+- 0.385 kJ/mol ATcT 31.01.2011 +""", +) + +entry( + index = 36, + label = "H2CC", + molecule = +""" +multiplicity 3 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u2 p0 c0 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.28155,0.00697643,-2.38528e-06,-1.21078e-09,9.82042e-13,48319.2,5.92036], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.27807,0.00475623,-1.63007e-06,2.54623e-10,-1.4886e-14,48014,0.639979], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""L12/89""", + longDesc = +u""" +Goos-Burcat-Ruscic-thermodatabase; Y. Tao 25.05.2012 no newer NASA polynom +Vinylidene +CAS: 2143-69-3 +kk:1 +""", +) +