RMG Output

Species (44)


IndexThermo
H298 (kcal/mol), S298 (cal/mol*K), Cp (cal/mol*K)		StructureLabelSMILESMW
(g/mol)
-1.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.00 37.01 4.97 4.97 4.97 4.97
Thermo library: primaryThermoLibrary
 Ar Ar [Ar] 39.35
-1.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.00 30.15 4.97 4.97 4.97 4.97
Thermo library: primaryThermoLibrary
 He He [He] 4.00
-1.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.00 34.97 4.97 4.97 4.97 4.97
Thermo library: primaryThermoLibrary
 Ne Ne [Ne] 20.18
-1.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.00 45.79 6.96 7.07 7.81 8.31
Thermo library: primaryThermoLibrary
 N2 N2 N#N 28.01
1.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-17.81 44.47 8.60 10.94 17.01 20.50
Thermo library: primaryThermoLibrary
 CH4(1) CH4(1) C 16.04
2.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.00 49.02 7.02 7.43 8.35 8.73
Thermo library: primaryThermoLibrary
 O2(2) O2(2) [O][O] 32.00
3.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-93.92 51.07 8.89 10.61 12.88 13.82
Thermo library: thermo_DFT_CCSDTF12_BAC
 CO2(3) CO2(3) O=C=O 44.01
4.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-57.80 45.08 8.04 8.39 9.77 11.02
Thermo library: primaryThermoLibrary
 H2O(4) H2O(4) O 18.02
5.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.00 31.23 6.92 6.97 7.22 7.72
Thermo library: primaryThermoLibrary
 H2(5) H2(5) [H][H] 2.02
6.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-26.31 47.20 6.95 7.13 7.86 8.35
Thermo library: thermo_DFT_CCSDTF12_BAC
 CO(6) CO(6) [C-]#[O+] 28.01
7.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-20.15 54.85 12.72 18.32 28.91 34.52
Thermo library: thermo_DFT_CCSDTF12_BAC
 C2H6(7) C2H6(7) CC 30.07
8.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-26.30 52.23 8.51 10.35 14.70 16.90
Thermo library: thermo_DFT_CCSDTF12_BAC
 CH2O(8) CH2O(8) C=O 30.03
9.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
35.15 46.48 9.32 10.82 14.03 16.19
Thermo library: thermo_DFT_CCSDTF12_BAC
 CH3(9) CH3(9) [CH3] 15.03
10.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-25.33 64.50 17.86 26.95 41.74 49.38
Thermo group additivity estimation: group(Cs-CsCsHH) + group(Cs-CsHHH) +
group(Cs-CsHHH)
 C3H8(10) C3H8(10) CCC 44.10
11.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
52.10 27.42 4.97 4.97 4.97 4.97
Thermo library: primaryThermoLibrary
 H(11) H(11) [H] 1.01
12.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
28.86 59.19 12.32 17.02 25.59 30.11
Thermo library: thermo_DFT_CCSDTF12_BAC
 C2H5(12) C2H5(12) C[CH2] 29.06
13.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-48.23 57.40 10.90 14.31 21.11 24.82
Thermo library: thermo_DFT_CCSDTF12_BAC
 CH3OH(13) CH3OH(13) CO 32.04
14.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
10.02 52.21 8.27 9.18 11.36 12.46
Thermo library: thermo_DFT_CCSDTF12_BAC
 HCO(14) HCO(14) [CH]=O 29.02
15.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-39.75 62.97 12.33 17.70 26.67 31.10
Thermo group additivity estimation: group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsH)
 CH3CHO(15) CH3CHO(15) CC=O 44.05
16.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
8.86 43.96 6.95 6.95 7.24 7.72
Thermo library: primaryThermoLibrary
 OH(16) OH(16) [OH] 17.01
17.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
12.27 52.33 10.34 14.58 22.21 26.09
Thermo library: thermo_DFT_CCSDTF12_BAC
 C2H4(17) C2H4(17) C=C 28.05
18.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.00 -0.00 0.00 -0.00 -0.00 -0.00
Thermo library: surfaceThermoNi Binding energy corrected by LSR.
 site(18) site(18) [Pt] 0.00
19.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-20.80 0.44 1.52 3.36 5.04 5.59
Thermo library: surfaceThermoNi Binding energy corrected by LSR.
 HX(19) HX(19) [Pt] 1.01
23.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-72.71 5.54 5.45 6.94 9.13 10.10
Thermo library: surfaceThermoNi Binding energy corrected by LSR.
 HOX(23) HOX(23) O[Pt] 17.01
21.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-58.04 11.04 8.86 9.81 10.97 11.23
Thermo library: surfaceThermoNi Binding energy corrected by LSR.
 OCX(21) OCX(21) O=C=[Pt] 28.01
20.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-85.00 3.61 4.50 5.38 5.84 5.88
Thermo library: surfaceThermoNi Binding energy corrected by LSR.
 OX(20) OX(20) O=[Pt] 16.00
105.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-62.97 22.61 8.61 9.94 11.80 12.96
Thermo library: surfaceThermoPt Binding energy corrected by LSR.
 H2OX(105) H2OX(105) O.[Pt] 18.02
52.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-20.13 37.56 10.30 13.08 19.26 22.41
Thermo library: surfaceThermoPt Binding energy corrected by LSR.
 CH4X(52) CH4X(52) C.[Pt] 16.04
103.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-87.45 28.54 10.13 12.60 15.33 16.44
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt(R*vdW) Binding
energy corrected by LSR.
 CO2X(103) CO2X(103) O=C=O.[Pt] 44.01
22.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-7.61 8.07 9.53 13.05 17.51 19.95
Thermo library: surfaceThermoNi Binding energy corrected by LSR.
 CH3X(22) CH3X(22) C[Pt] 15.03
185.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
3.56 4.28 5.80 8.66 12.62 14.75
Thermo library: surfaceThermoNi Binding energy corrected by LSR.
 CH2X(185) CH2X(185) C=[Pt] 14.03
26.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
4.91 2.88 4.25 5.90 8.76 10.11
Thermo library: surfaceThermoNi Binding energy corrected by LSR.
 CHX(26) CHX(26) C#[Pt] 13.02
27.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-41.21 9.73 9.33 11.81 15.02 16.21
Thermo library: surfaceThermoNi Binding energy corrected by LSR.
 CXHO(27) CXHO(27) O=C[Pt] 29.02
24.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
28.81 2.62 4.03 5.14 5.73 5.86
Thermo library: surfaceThermoNi Binding energy corrected by LSR.
 CX(24) CX(24) C~[Pt] 12.01
118.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-19.84 24.67 8.20 9.11 10.33 10.97
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt(R*vdW) Binding
energy corrected by LSR.
 COX(118) COX(118) [C-]#[O+].[Pt] 28.01
106.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-1.40 23.39 7.75 8.02 8.30 8.41
Thermo library: surfaceThermoPt Binding energy corrected by LSR.
 H2X(106) H2X(106) [H][H].[Pt] 2.02
25.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-100.76 14.47 13.80 17.48 20.83 21.80
Thermo library: surfaceThermoNi Binding energy corrected by LSR.
 HOCXO(25) HOCXO(25) O=C(O)[Pt] 45.02
47.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.80 60.25 11.24 13.94 16.88 17.95
Thermo library: thermo_DFT_CCSDTF12_BAC
 HOCO(47) HOCO(47) O=[C]O 45.02
48.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-30.36 61.15 11.42 13.84 17.19 18.48
Thermo library: thermo_DFT_CCSDTF12_BAC
 CHO2(48) CHO2(48) [O]C=O 45.02
39.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-2.85 64.09 11.49 15.75 22.98 26.46
Thermo group additivity estimation: group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsH) +
radical(CsCJ=O)
 C2H3O(39) C2H3O(39) C[C]=O 43.04
76.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-49.04 68.08 13.61 18.97 29.57 33.64
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + radical(CCOJ)
 C2H3O2(76) C2H3O2(76) CC([O])=O 59.04
98.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-88.17 65.38 13.34 17.55 21.95 23.43
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) + radical(OC=OOJ)
 CHO3(98) CHO3(98) [O]C(=O)O 61.02
120.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-26.03 39.40 14.08 20.56 31.82 37.36
Thermo library: surfaceThermoPt Binding energy corrected by LSR.
 C2H6X(120) C2H6X(120) CC.[Pt] 30.07
75.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-37.30 69.49 15.43 20.64 28.20 31.53
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-OsHHH) +
group(Cds-OdOsH) + radical((O)CJOCH3)
 C2H3O2(75) C2H3O2(75) CO[C]=O 59.04

Reactions (118)

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Reaction Filter:

Reactant 1:   Reactant 2:   Product 1:   Product 2:

 

Reaction List:

IndexReactionFamily
16. H(11) + CH3(9) ⇔ CH4(1) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+8.2+8.2+8.3
Arrhenius(A=(1.93e+14,'cm^3/(mol*s)'), n=0, Ea=(1.12968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Matched reaction 57 H + CH3 <=> CH4 in R_Recombination/training This reaction matched rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_N-2CNO->O] family: R_Recombination""")
H298 (kcal/mol) = -105.07
S298 (cal/mol*K) = -29.43
G298 (kcal/mol) = -96.30
! Template reaction: R_Recombination ! Flux pairs: CH3(9), CH4(1); H(11), CH4(1); ! Matched reaction 57 H + CH3 <=> CH4 in R_Recombination/training ! This reaction matched rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_N-2CNO->O] ! family: R_Recombination H(11)+CH3(9)=CH4(1) 1.930000e+14 0.000 0.270
17. H(11) + OH(16) ⇔ H2O(4) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.1+8.2+8.2+8.2
Arrhenius(A=(1.62e+14,'cm^3/(mol*s)'), n=0, Ea=(0.6276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2100,'K'), comment="""Matched reaction 64 H + OH <=> H2O in R_Recombination/training This reaction matched rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_2CNO->O] family: R_Recombination""")
H298 (kcal/mol) = -118.76
S298 (cal/mol*K) = -26.29
G298 (kcal/mol) = -110.93
! Template reaction: R_Recombination ! Flux pairs: OH(16), H2O(4); H(11), H2O(4); ! Matched reaction 64 H + OH <=> H2O in R_Recombination/training ! This reaction matched rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_2CNO->O] ! family: R_Recombination H(11)+OH(16)=H2O(4) 1.620000e+14 0.000 0.150
18. H(11) + H(11) ⇔ H2(5) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+4.4+4.5+4.6
Arrhenius(A=(5.45e+10,'cm^3/(mol*s)'), n=0, Ea=(6.276,'kJ/mol'), T0=(1,'K'), Tmin=(278,'K'), Tmax=(372,'K'), comment="""Matched reaction 56 H + H <=> H2 in R_Recombination/training This reaction matched rate rule [Root_1R->H_N-2R->S_2CHNO->H] family: R_Recombination""")
H298 (kcal/mol) = -104.21
S298 (cal/mol*K) = -23.60
G298 (kcal/mol) = -97.17
! Template reaction: R_Recombination ! Flux pairs: H(11), H2(5); H(11), H2(5); ! Matched reaction 56 H + H <=> H2 in R_Recombination/training ! This reaction matched rate rule [Root_1R->H_N-2R->S_2CHNO->H] ! family: R_Recombination H(11)+H(11)=H2(5) 5.450000e+10 0.000 1.500
20. CH3(9) + CH3(9) ⇔ C2H6(7) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.3+7.2+7.2
Arrhenius(A=(9.45e+14,'cm^3/(mol*s)'), n=-0.538, Ea=(135.1,'cal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2000,'K'), comment="""Matched reaction 9 CH3 + CH3 <=> C2H6 in R_Recombination/training This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing] family: R_Recombination""")
H298 (kcal/mol) = -90.45
S298 (cal/mol*K) = -38.11
G298 (kcal/mol) = -79.09
! Template reaction: R_Recombination ! Flux pairs: CH3(9), C2H6(7); CH3(9), C2H6(7); ! Matched reaction 9 CH3 + CH3 <=> C2H6 in R_Recombination/training ! This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing] ! family: R_Recombination CH3(9)+CH3(9)=C2H6(7) 9.450000e+14 -0.538 0.135
21. H(11) + C2H5(12) ⇔ C2H6(7) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(1e+14,'cm^3/(mol*s)','+|-',1e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Matched reaction 58 H + C2H5 <=> C2H6-2 in R_Recombination/training This reaction matched rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN] family: R_Recombination""")
H298 (kcal/mol) = -101.11
S298 (cal/mol*K) = -31.76
G298 (kcal/mol) = -91.65
! Template reaction: R_Recombination ! Flux pairs: C2H5(12), C2H6(7); H(11), C2H6(7); ! Matched reaction 58 H + C2H5 <=> C2H6-2 in R_Recombination/training ! This reaction matched rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN] ! family: R_Recombination H(11)+C2H5(12)=C2H6(7) 1.000000e+14 0.000 0.000
22. H2(5) + CO(6) ⇔ CH2O(8) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -29.3-11.0-4.8-1.7
Arrhenius(A=(2.89e+09,'cm^3/(mol*s)'), n=1.16, Ea=(343.506,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 2 H2 + CO <=> CH2O in 1,2_Insertion_CO/training This reaction matched rate rule [CO;H2] family: 1,2_Insertion_CO""")
H298 (kcal/mol) = 0.01
S298 (cal/mol*K) = -26.20
G298 (kcal/mol) = 7.82
! Template reaction: 1,2_Insertion_CO ! Flux pairs: CO(6), CH2O(8); H2(5), CH2O(8); ! Matched reaction 2 H2 + CO <=> CH2O in 1,2_Insertion_CO/training ! This reaction matched rate rule [CO;H2] ! family: 1,2_Insertion_CO H2(5)+CO(6)=CH2O(8) 2.890000e+09 1.160 82.100
23. H(11) + HCO(14) ⇔ CH2O(8) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+5.7+5.3+5.2
Arrhenius(A=(4.68e+10,'cm^3/(mol*s)'), n=0, Ea=(-18.9535,'kJ/mol'), T0=(1,'K'), Tmin=(1500,'K'), Tmax=(1900,'K'), comment="""Matched reaction 63 H + CHO <=> CH2O in R_Recombination/training This reaction matched rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] family: R_Recombination""")
H298 (kcal/mol) = -88.42
S298 (cal/mol*K) = -27.40
G298 (kcal/mol) = -80.26
! Template reaction: R_Recombination ! Flux pairs: HCO(14), CH2O(8); H(11), CH2O(8); ! Matched reaction 63 H + CHO <=> CH2O in R_Recombination/training ! This reaction matched rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] ! family: R_Recombination H(11)+HCO(14)=CH2O(8) 4.680000e+10 0.000 -4.530
27. CH3(9) + C2H5(12) ⇔ C3H8(10) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.4+7.3+7.2
Arrhenius(A=(1.23e+15,'cm^3/(mol*s)'), n=-0.562, Ea=(20.5,'cal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2000,'K'), comment="""Matched reaction 10 CH3 + C2H5 <=> C3H8 in R_Recombination/training This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C] family: R_Recombination""")
H298 (kcal/mol) = -89.34
S298 (cal/mol*K) = -41.17
G298 (kcal/mol) = -77.07
! Template reaction: R_Recombination ! Flux pairs: C2H5(12), C3H8(10); CH3(9), C3H8(10); ! Matched reaction 10 CH3 + C2H5 <=> C3H8 in R_Recombination/training ! This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C] ! family: R_Recombination CH3(9)+C2H5(12)=C3H8(10) 1.230000e+15 -0.562 0.021
32. H(11) + C2H4(17) ⇔ C2H5(12) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+7.4+7.7+8.0
Arrhenius(A=(4.62e+08,'cm^3/(mol*s)'), n=1.64, Ea=(4.22584,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 2541 H + C2H4 <=> C2H5-2 in R_Addition_MultipleBond/training This reaction matched rate rule [Cds-HH_Cds-HH;HJ] family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -35.51
S298 (cal/mol*K) = -20.56
G298 (kcal/mol) = -29.39
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H4(17), C2H5(12); H(11), C2H5(12); ! Matched reaction 2541 H + C2H4 <=> C2H5-2 in R_Addition_MultipleBond/training ! This reaction matched rate rule [Cds-HH_Cds-HH;HJ] ! family: R_Addition_MultipleBond H(11)+C2H4(17)=C2H5(12) 4.620000e+08 1.640 1.010
35. OH(16) + CH3(9) ⇔ CH3OH(13) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(6.03e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Matched reaction 73 CH3 + OH <=> CH4O in R_Recombination/training This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C] family: R_Recombination""")
H298 (kcal/mol) = -92.24
S298 (cal/mol*K) = -33.04
G298 (kcal/mol) = -82.40
! Template reaction: R_Recombination ! Flux pairs: OH(16), CH3OH(13); CH3(9), CH3OH(13); ! Matched reaction 73 CH3 + OH <=> CH4O in R_Recombination/training ! This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C] ! family: R_Recombination OH(16)+CH3(9)=CH3OH(13) 6.030000e+13 0.000 0.000
39. H(11) + CO(6) ⇔ HCO(14) R_Addition_COm
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+4.5+4.7+4.8
Arrhenius(A=(1.18e+11,'cm^3/(mol*s)'), n=0, Ea=(11.3805,'kJ/mol'), T0=(1,'K'), Tmin=(345,'K'), Tmax=(449,'K'), comment="""Matched reaction 4 H + CO <=> CHO in R_Addition_COm/training This reaction matched rate rule [COm;H_rad] family: R_Addition_COm""")
H298 (kcal/mol) = -15.77
S298 (cal/mol*K) = -22.41
G298 (kcal/mol) = -9.10
! Template reaction: R_Addition_COm ! Flux pairs: CO(6), HCO(14); H(11), HCO(14); ! Matched reaction 4 H + CO <=> CHO in R_Addition_COm/training ! This reaction matched rate rule [COm;H_rad] ! family: R_Addition_COm H(11)+CO(6)=HCO(14) 1.180000e+11 0.000 2.720
40. CO(6) + CH4(1) ⇔ CH3CHO(15) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.4-11.6-4.8-1.2
Arrhenius(A=(65600,'cm^3/(mol*s)'), n=2.86, Ea=(363.59,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 3 CH4 + CO <=> C2H4O in 1,2_Insertion_CO/training This reaction matched rate rule [CO;C_methane] family: 1,2_Insertion_CO""")
H298 (kcal/mol) = 4.38
S298 (cal/mol*K) = -28.71
G298 (kcal/mol) = 12.93
! Template reaction: 1,2_Insertion_CO ! Flux pairs: CO(6), CH3CHO(15); CH4(1), CH3CHO(15); ! Matched reaction 3 CH4 + CO <=> C2H4O in 1,2_Insertion_CO/training ! This reaction matched rate rule [CO;C_methane] ! family: 1,2_Insertion_CO CO(6)+CH4(1)=CH3CHO(15) 6.560000e+04 2.860 86.900
42. HCO(14) + CH3(9) ⇔ CH3CHO(15) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.81e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 71 CH3 + CHO <=> C2H4O in R_Recombination/training This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O] family: R_Recombination""")
H298 (kcal/mol) = -84.92
S298 (cal/mol*K) = -35.72
G298 (kcal/mol) = -74.27
! Template reaction: R_Recombination ! Flux pairs: HCO(14), CH3CHO(15); CH3(9), CH3CHO(15); ! Matched reaction 71 CH3 + CHO <=> C2H4O in R_Recombination/training ! This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O] ! family: R_Recombination HCO(14)+CH3(9)=CH3CHO(15) 1.810000e+13 0.000 0.000
54. HCO(14) + CH3(9) ⇔ CO(6) + CH4(1) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(1004,'K'), Tmax=(1006,'K'), comment="""Matched reaction 3 HCO + CH3 <=> CO + CH4 in CO_Disproportionation/training This reaction matched rate rule [C_methyl;HCO] family: CO_Disproportionation""")
H298 (kcal/mol) = -89.29
S298 (cal/mol*K) = -7.02
G298 (kcal/mol) = -87.20
! Template reaction: CO_Disproportionation ! Flux pairs: CH3(9), CH4(1); HCO(14), CO(6); ! Matched reaction 3 HCO + CH3 <=> CO + CH4 in CO_Disproportionation/training ! This reaction matched rate rule [C_methyl;HCO] ! family: CO_Disproportionation HCO(14)+CH3(9)=CO(6)+CH4(1) 4.000000e+13 0.000 0.000
57. H(11) + CH4(1) ⇔ H2(5) + CH3(9) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+5.2+6.4+7.1
Arrhenius(A=(4100,'cm^3/(mol*s)'), n=3.156, Ea=(8755,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 186 CH4b + H <=> CH3_p1 + H2_p in H_Abstraction/training This reaction matched rate rule [C_methane;H_rad] family: H_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions matched the same entry in H_Abstraction, but this direction is exergonic. dGrxn(298 K) = -3.66 kJ/mol""")
H298 (kcal/mol) = 0.86
S298 (cal/mol*K) = 5.82
G298 (kcal/mol) = -0.87
! Template reaction: H_Abstraction ! Flux pairs: H(11), H2(5); CH4(1), CH3(9); ! Matched reaction 186 CH4b + H <=> CH3_p1 + H2_p in H_Abstraction/training ! This reaction matched rate rule [C_methane;H_rad] ! family: H_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions matched the same entry in H_Abstraction, but this direction is exergonic. ! dGrxn(298 K) = -3.66 kJ/mol H(11)+CH4(1)=H2(5)+CH3(9) 4.100000e+03 3.156 8.755
58. CH3(9) + C2H6(7) ⇔ CH4(1) + C2H5(12) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+3.6+5.0+5.8
Arrhenius(A=(35,'cm^3/(mol*s)'), n=3.44, Ea=(10384,'cal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K'), comment="""Matched reaction 215 C2H6 + CH3_r3 <=> C2H5b + CH4 in H_Abstraction/training This reaction matched rate rule [C_methane;C_rad/H2/Cs\H3] family: H_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions matched the same entry in H_Abstraction, but this direction is exergonic. dGrxn(298 K) = 19.45 kJ/mol""")
H298 (kcal/mol) = -3.95
S298 (cal/mol*K) = 2.33
G298 (kcal/mol) = -4.65
! Template reaction: H_Abstraction ! Flux pairs: C2H6(7), C2H5(12); CH3(9), CH4(1); ! Matched reaction 215 C2H6 + CH3_r3 <=> C2H5b + CH4 in H_Abstraction/training ! This reaction matched rate rule [C_methane;C_rad/H2/Cs\H3] ! family: H_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions matched the same entry in H_Abstraction, but this direction is exergonic. ! dGrxn(298 K) = 19.45 kJ/mol CH3(9)+C2H6(7)=CH4(1)+C2H5(12) 3.500000e+01 3.440 10.384
60. HCO(14) + CH4(1) ⇔ CH2O(8) + CH3(9) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.4-1.1+1.9+3.5
Arrhenius(A=(7280,'cm^3/(mol*s)','*|/',5), n=2.85, Ea=(143.302,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 319 HCO_r3 + CH4b <=> CH2O + CH3_p1 in H_Abstraction/training This reaction matched rate rule [C_methane;CO_pri_rad] family: H_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions matched the same entry in H_Abstraction, but this direction is exergonic. dGrxn(298 K) = 67.11 kJ/mol""")
H298 (kcal/mol) = 16.64
S298 (cal/mol*K) = 2.03
G298 (kcal/mol) = 16.04
! Template reaction: H_Abstraction ! Flux pairs: HCO(14), CH2O(8); CH4(1), CH3(9); ! Matched reaction 319 HCO_r3 + CH4b <=> CH2O + CH3_p1 in H_Abstraction/training ! This reaction matched rate rule [C_methane;CO_pri_rad] ! family: H_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions matched the same entry in H_Abstraction, but this direction is exergonic. ! dGrxn(298 K) = 67.11 kJ/mol HCO(14)+CH4(1)=CH2O(8)+CH3(9) 7.280000e+03 2.850 34.250
63. OH(16) + CH4(1) ⇔ H2O(4) + CH3(9) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+6.0+6.6+6.9
Arrhenius(A=(1e+06,'cm^3/(mol*s)'), n=2.182, Ea=(2506,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 188 CH4b + OH <=> CH3_p1 + H2O_p in H_Abstraction/training This reaction matched rate rule [C_methane;O_pri_rad] family: H_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions matched the same entry in H_Abstraction, but this direction is exergonic. dGrxn(298 K) = -61.21 kJ/mol""")
H298 (kcal/mol) = -13.70
S298 (cal/mol*K) = 3.13
G298 (kcal/mol) = -14.63
! Template reaction: H_Abstraction ! Flux pairs: OH(16), H2O(4); CH4(1), CH3(9); ! Matched reaction 188 CH4b + OH <=> CH3_p1 + H2O_p in H_Abstraction/training ! This reaction matched rate rule [C_methane;O_pri_rad] ! family: H_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions matched the same entry in H_Abstraction, but this direction is exergonic. ! dGrxn(298 K) = -61.21 kJ/mol OH(16)+CH4(1)=H2O(4)+CH3(9) 1.000000e+06 2.182 2.506
64. CH3(9) + C2H5(12) ⇔ CH4(1) + C2H4(17) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+6.8+6.7+6.6
Arrhenius(A=(6.57e+14,'cm^3/(mol*s)','*|/',1.1), n=-0.68, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 5 CH3 + C2H5 <=> CH4 + C2H4 in Disproportionation/training This reaction matched rate rule [C_methyl;Cmethyl_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -69.55
S298 (cal/mol*K) = -8.87
G298 (kcal/mol) = -66.91
! Template reaction: Disproportionation ! Flux pairs: CH3(9), CH4(1); C2H5(12), C2H4(17); ! Matched reaction 5 CH3 + C2H5 <=> CH4 + C2H4 in Disproportionation/training ! This reaction matched rate rule [C_methyl;Cmethyl_Csrad] ! family: Disproportionation CH3(9)+C2H5(12)=CH4(1)+C2H4(17) 6.570000e+14 -0.680 0.000
170. OH(16) + HCO(14) ⇔ H2O(4) + CO(6) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+6.7+6.3+6.0
Arrhenius(A=(1.24e+23,'cm^3/(mol*s)'), n=-3.29, Ea=(9.85332,'kJ/mol'), T0=(1,'K'), Tmin=(1140,'K'), Tmax=(1650,'K'), comment="""Average of [From training reaction 10 used for O_sec_rad;HCO] Estimated using template [O_rad;HCO] for rate rule [O_pri_rad;HCO] Euclidian distance = 1.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -102.99
S298 (cal/mol*K) = -3.88
G298 (kcal/mol) = -101.83
! Template reaction: CO_Disproportionation ! Flux pairs: OH(16), H2O(4); HCO(14), CO(6); ! Average of [From training reaction 10 used for O_sec_rad;HCO] ! Estimated using template [O_rad;HCO] for rate rule [O_pri_rad;HCO] ! Euclidian distance = 1.0 ! family: CO_Disproportionation OH(16)+HCO(14)=H2O(4)+CO(6) 1.240000e+23 -3.290 2.355
173. OH(16) + H2(5) ⇔ H(11) + H2O(4) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.2+2.5+4.2+5.1
Arrhenius(A=(1.82e+09,'cm^3/(mol*s)'), n=1.21, Ea=(83.9729,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2400,'K'), comment="""Matched reaction 312 H2 + OH <=> H2O_p + H_p in H_Abstraction/training This reaction matched rate rule [O_pri;H_rad] family: H_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions matched the same entry in H_Abstraction, but this direction is exergonic. dGrxn(298 K) = 57.56 kJ/mol""")
H298 (kcal/mol) = -14.56
S298 (cal/mol*K) = -2.69
G298 (kcal/mol) = -13.76
! Template reaction: H_Abstraction ! Flux pairs: H2(5), H(11); OH(16), H2O(4); ! Matched reaction 312 H2 + OH <=> H2O_p + H_p in H_Abstraction/training ! This reaction matched rate rule [O_pri;H_rad] ! family: H_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions matched the same entry in H_Abstraction, but this direction is exergonic. ! dGrxn(298 K) = 57.56 kJ/mol OH(16)+H2(5)=H(11)+H2O(4) 1.820000e+09 1.210 20.070
174. OH(16) + C2H6(7) ⇔ H2O(4) + C2H5(12) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.7+7.2+7.5
Arrhenius(A=(1.61e+06,'cm^3/(mol*s)'), n=2.224, Ea=(740.73,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 212 C2H6 + OH <=> C2H5b + H2O_p in H_Abstraction/training This reaction matched rate rule [O_pri;C_rad/H2/Cs\H3] family: H_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions matched the same entry in H_Abstraction, but this direction is exergonic. dGrxn(298 K) = 80.66 kJ/mol""")
H298 (kcal/mol) = -17.65
S298 (cal/mol*K) = 5.47
G298 (kcal/mol) = -19.28
! Template reaction: H_Abstraction ! Flux pairs: C2H6(7), C2H5(12); OH(16), H2O(4); ! Matched reaction 212 C2H6 + OH <=> C2H5b + H2O_p in H_Abstraction/training ! This reaction matched rate rule [O_pri;C_rad/H2/Cs\H3] ! family: H_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions matched the same entry in H_Abstraction, but this direction is exergonic. ! dGrxn(298 K) = 80.66 kJ/mol OH(16)+C2H6(7)=H2O(4)+C2H5(12) 1.610000e+06 2.224 0.741
176. OH(16) + CH2O(8) ⇔ H2O(4) + HCO(14) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.2+7.3+7.5
Arrhenius(A=(3.44e+09,'cm^3/(mol*s)','*|/',5), n=1.18, Ea=(-1.8828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), comment="""Matched reaction 368 OH_p23 + CH2O <=> H2O + HCO_r3 in H_Abstraction/training This reaction matched rate rule [O_pri;CO_pri_rad] family: H_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions matched the same entry in H_Abstraction, but this direction is exergonic. dGrxn(298 K) = 128.32 kJ/mol""")
H298 (kcal/mol) = -30.34
S298 (cal/mol*K) = 1.11
G298 (kcal/mol) = -30.67
! Template reaction: H_Abstraction ! Flux pairs: CH2O(8), HCO(14); OH(16), H2O(4); ! Matched reaction 368 OH_p23 + CH2O <=> H2O + HCO_r3 in H_Abstraction/training ! This reaction matched rate rule [O_pri;CO_pri_rad] ! family: H_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions matched the same entry in H_Abstraction, but this direction is exergonic. ! dGrxn(298 K) = 128.32 kJ/mol OH(16)+CH2O(8)=H2O(4)+HCO(14) 3.440000e+09 1.180 -0.450
180. OH(16) + C2H5(12) ⇔ H2O(4) + C2H4(17) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.23e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 13 HO + C2H5 <=> H2O + C2H4 in Disproportionation/training This reaction matched rate rule [O_pri_rad;Cmethyl_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -83.25
S298 (cal/mol*K) = -5.73
G298 (kcal/mol) = -81.54
! Template reaction: Disproportionation ! Flux pairs: OH(16), H2O(4); C2H5(12), C2H4(17); ! Matched reaction 13 HO + C2H5 <=> H2O + C2H4 in Disproportionation/training ! This reaction matched rate rule [O_pri_rad;Cmethyl_Csrad] ! family: Disproportionation OH(16)+C2H5(12)=H2O(4)+C2H4(17) 7.230000e+13 0.000 0.000
182. H(11) + HCO(14) ⇔ H2(5) + CO(6) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 0 HCO + H <=> CO + H2 in CO_Disproportionation/training This reaction matched rate rule [H_rad;HCO] family: CO_Disproportionation""")
H298 (kcal/mol) = -88.43
S298 (cal/mol*K) = -1.20
G298 (kcal/mol) = -88.08
! Template reaction: CO_Disproportionation ! Flux pairs: H(11), H2(5); HCO(14), CO(6); ! Matched reaction 0 HCO + H <=> CO + H2 in CO_Disproportionation/training ! This reaction matched rate rule [H_rad;HCO] ! family: CO_Disproportionation H(11)+HCO(14)=H2(5)+CO(6) 9.030000e+13 0.000 0.000
185. H(11) + C2H6(7) ⇔ H2(5) + C2H5(12) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+6.1+7.0+7.5
Arrhenius(A=(1.15e+08,'cm^3/(mol*s)'), n=1.9, Ea=(7530,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 210 C2H6 + H <=> C2H5b + H2_p in H_Abstraction/training This reaction matched rate rule [H2;C_rad/H2/Cs\H3] family: H_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions matched the same entry in H_Abstraction, but this direction is exergonic. dGrxn(298 K) = 23.11 kJ/mol""")
H298 (kcal/mol) = -3.09
S298 (cal/mol*K) = 8.15
G298 (kcal/mol) = -5.52
! Template reaction: H_Abstraction ! Flux pairs: C2H6(7), C2H5(12); H(11), H2(5); ! Matched reaction 210 C2H6 + H <=> C2H5b + H2_p in H_Abstraction/training ! This reaction matched rate rule [H2;C_rad/H2/Cs\H3] ! family: H_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions matched the same entry in H_Abstraction, but this direction is exergonic. ! dGrxn(298 K) = 23.11 kJ/mol H(11)+C2H6(7)=H2(5)+C2H5(12) 1.150000e+08 1.900 7.530
187. H2(5) + HCO(14) ⇔ H(11) + CH2O(8) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.7-4.4-0.5+1.5
Arrhenius(A=(1.8e+06,'cm^3/(mol*s)','*|/',5), n=2, Ea=(204.765,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 310 H2 + HCO_r3 <=> CH2O + H in H_Abstraction/training This reaction matched rate rule [H2;CO_pri_rad] family: H_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions matched the same entry in H_Abstraction, but this direction is exergonic. dGrxn(298 K) = 70.77 kJ/mol""")
H298 (kcal/mol) = 15.78
S298 (cal/mol*K) = -3.79
G298 (kcal/mol) = 16.91
! Template reaction: H_Abstraction ! Flux pairs: HCO(14), CH2O(8); H2(5), H(11); ! Matched reaction 310 H2 + HCO_r3 <=> CH2O + H in H_Abstraction/training ! This reaction matched rate rule [H2;CO_pri_rad] ! family: H_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions matched the same entry in H_Abstraction, but this direction is exergonic. ! dGrxn(298 K) = 70.77 kJ/mol H2(5)+HCO(14)=H(11)+CH2O(8) 1.800000e+06 2.000 48.940
190. H(11) + C2H5(12) ⇔ H2(5) + C2H4(17) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.083e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 4 H + C2H5 <=> H2 + C2H4 in Disproportionation/training This reaction matched rate rule [H_rad;Cmethyl_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -68.69
S298 (cal/mol*K) = -3.05
G298 (kcal/mol) = -67.79
! Template reaction: Disproportionation ! Flux pairs: H(11), H2(5); C2H5(12), C2H4(17); ! Matched reaction 4 H + C2H5 <=> H2 + C2H4 in Disproportionation/training ! This reaction matched rate rule [H_rad;Cmethyl_Csrad] ! family: Disproportionation H(11)+C2H5(12)=H2(5)+C2H4(17) 1.083000e+13 0.000 0.000
194. HCO(14) + C2H5(12) ⇔ CO(6) + C2H6(7) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4.3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 12 C2H5 + HCO <=> C2H6 + CO in CO_Disproportionation/training This reaction matched rate rule [C_rad/H2/Cs;HCO] family: CO_Disproportionation""")
H298 (kcal/mol) = -85.34
S298 (cal/mol*K) = -9.35
G298 (kcal/mol) = -82.55
! Template reaction: CO_Disproportionation ! Flux pairs: C2H5(12), C2H6(7); HCO(14), CO(6); ! Matched reaction 12 C2H5 + HCO <=> C2H6 + CO in CO_Disproportionation/training ! This reaction matched rate rule [C_rad/H2/Cs;HCO] ! family: CO_Disproportionation HCO(14)+C2H5(12)=CO(6)+C2H6(7) 4.300000e+13 0.000 0.000
195. HCO(14) + HCO(14) ⇔ CO(6) + CH2O(8) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.8e+13,'cm^3/(mol*s)','+|-',9e+12), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 5 HCO + HCO_Y <=> CO + CH2O in CO_Disproportionation/training This reaction matched rate rule [CO_pri_rad;HCO] family: CO_Disproportionation""")
H298 (kcal/mol) = -72.65
S298 (cal/mol*K) = -4.99
G298 (kcal/mol) = -71.16
! Template reaction: CO_Disproportionation ! Flux pairs: HCO(14), CH2O(8); HCO(14), CO(6); ! Matched reaction 5 HCO + HCO_Y <=> CO + CH2O in CO_Disproportionation/training ! This reaction matched rate rule [CO_pri_rad;HCO] ! family: CO_Disproportionation HCO(14)+HCO(14)=CO(6)+CH2O(8) 1.800000e+13 0.000 0.000
224. HCO(14) + C2H6(7) ⇔ CH2O(8) + C2H5(12) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.7-1.5+1.7+3.5
Arrhenius(A=(46920,'cm^3/(mol*s)','*|/',5), n=2.72, Ea=(159.996,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 326 HCO_r3 + C2H6 <=> CH2O + C2H5 in H_Abstraction/training This reaction matched rate rule [C/H3/Cs\H3;CO_pri_rad] family: H_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions matched the same entry in H_Abstraction, but this direction is exergonic. dGrxn(298 K) = 47.66 kJ/mol""")
H298 (kcal/mol) = 12.69
S298 (cal/mol*K) = 4.36
G298 (kcal/mol) = 11.39
! Template reaction: H_Abstraction ! Flux pairs: HCO(14), CH2O(8); C2H6(7), C2H5(12); ! Matched reaction 326 HCO_r3 + C2H6 <=> CH2O + C2H5 in H_Abstraction/training ! This reaction matched rate rule [C/H3/Cs\H3;CO_pri_rad] ! family: H_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions matched the same entry in H_Abstraction, but this direction is exergonic. ! dGrxn(298 K) = 47.66 kJ/mol HCO(14)+C2H6(7)=CH2O(8)+C2H5(12) 4.692000e+04 2.720 38.240
227. C2H5(12) + C2H5(12) ⇔ C2H4(17) + C2H6(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.7
Arrhenius(A=(6.9e+13,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 6 C2H5 + C2H5-2 <=> C2H6 + C2H4 in Disproportionation/training This reaction matched rate rule [C_rad/H2/Cs;Cmethyl_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -65.60
S298 (cal/mol*K) = -11.20
G298 (kcal/mol) = -62.26
! Template reaction: Disproportionation ! Flux pairs: C2H5(12), C2H6(7); C2H5(12), C2H4(17); ! Matched reaction 6 C2H5 + C2H5-2 <=> C2H6 + C2H4 in Disproportionation/training ! This reaction matched rate rule [C_rad/H2/Cs;Cmethyl_Csrad] ! family: Disproportionation C2H5(12)+C2H5(12)=C2H4(17)+C2H6(7) 6.900000e+13 -0.350 0.000
282. HCO(14) + C2H5(12) ⇔ CH2O(8) + C2H4(17) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.8+7.7+7.7
Arrhenius(A=(5.97286e+08,'m^3/(mol*s)'), n=-0.34, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Average of [From training reaction 5 used for Y_rad;Cmethyl_Csrad + Average of [Average of [From training reaction 64 used for CO_pri_rad;O_Csrad]]] Estimated using average of templates [Y_rad;Cmethyl_Csrad] + [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cmethyl_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -52.91
S298 (cal/mol*K) = -6.84
G298 (kcal/mol) = -50.87
! Template reaction: Disproportionation ! Flux pairs: HCO(14), C2H4(17); C2H5(12), CH2O(8); ! Average of [From training reaction 5 used for Y_rad;Cmethyl_Csrad + Average of [Average of [From training reaction 64 used for CO_pri_rad;O_Csrad]]] ! Estimated using average of templates [Y_rad;Cmethyl_Csrad] + [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cmethyl_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation HCO(14)+C2H5(12)=CH2O(8)+C2H4(17) 5.972864e+14 -0.340 0.000
1. site(18) + site(18) + H2(5) ⇔ HX(19) + HX(19) Surface/Deutschmann_Ni
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.032, n=0, Ea=(0,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = -41.59
S298 (cal/mol*K) = -30.35
G298 (kcal/mol) = -32.55
! Library reaction: Surface/Deutschmann_Ni ! Flux pairs: H2(5), HX(19); site(18), HX(19); site(18), HX(19); site(18)+site(18)+H2(5)=HX(19)+HX(19) 3.200e-02 0.000 0.000 STICK
341. site(18) + H(11) ⇔ HX(19) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -72.90
S298 (cal/mol*K) = -26.98
G298 (kcal/mol) = -64.86
! Template reaction: Surface_Adsorption_Single ! Flux pairs: site(18), HX(19); H(11), HX(19); ! Exact match found for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single site(18)+H(11)=HX(19) 1.000e-01 0.000 0.000 STICK
6. HX(19) + HOX(23) ⇔ site(18) + site(18) + H2O(4) Surface/Deutschmann_Ni
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.2+14.4+15.1+15.5
SurfaceArrhenius(A=(1.85e+16,'m^2/(mol*s)'), n=0.086, Ea=(41500,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = 35.71
S298 (cal/mol*K) = 39.10
G298 (kcal/mol) = 24.06
! Library reaction: Surface/Deutschmann_Ni ! Flux pairs: HOX(23), H2O(4); HX(19), site(18); HX(19), site(18); HX(19)+HOX(23)=site(18)+site(18)+H2O(4) 1.850000e+20 0.086 9.919
439. site(18) + OH(16) ⇔ HOX(23) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -81.57
S298 (cal/mol*K) = -38.42
G298 (kcal/mol) = -70.12
! Template reaction: Surface_Adsorption_Single ! Flux pairs: site(18), HOX(23); OH(16), HOX(23); ! Exact match found for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single site(18)+OH(16)=HOX(23) 1.000e-01 0.000 0.000 STICK
3. site(18) + CO(6) ⇔ OCX(21) Surface/Deutschmann_Ni
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.5, n=0, Ea=(0,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = -31.73
S298 (cal/mol*K) = -36.16
G298 (kcal/mol) = -20.95
! Library reaction: Surface/Deutschmann_Ni ! Flux pairs: site(18), OCX(21); CO(6), OCX(21); site(18)+CO(6)=OCX(21) 5.000e-01 0.000 0.000 STICK
2. site(18) + site(18) + O2(2) ⇔ OX(20) + OX(20) Surface/Deutschmann_Ni
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.0436, n=-0.206, Ea=(1500,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = -169.99
S298 (cal/mol*K) = -41.80
G298 (kcal/mol) = -157.53
! Library reaction: Surface/Deutschmann_Ni ! Flux pairs: O2(2), OX(20); site(18), OX(20); site(18), OX(20); site(18)+site(18)+O2(2)=OX(20)+OX(20) 4.360e-02 -0.206 0.359 STICK
7. HOX(23) + HOX(23) ⇔ site(18) + OX(20) + H2O(4) Surface/Deutschmann_Ni
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+12.4+14.0+14.9
SurfaceArrhenius(A=(2.34e+16,'m^2/(mol*s)'), n=0.274, Ea=(92300,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = 2.63
S298 (cal/mol*K) = 37.61
G298 (kcal/mol) = -8.58
! Library reaction: Surface/Deutschmann_Ni ! Flux pairs: HOX(23), H2O(4); HOX(23), site(18); HOX(23), OX(20); HOX(23)+HOX(23)=site(18)+OX(20)+H2O(4) 2.340000e+20 0.274 22.060
11. OX(20) + OCX(21) ⇔ site(18) + site(18) + CO2(3) Surface/Deutschmann_Ni
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+8.8+11.0+12.1
SurfaceArrhenius(A=(2e+15,'m^2/(mol*s)'), n=0, Ea=(123600,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = 49.11
S298 (cal/mol*K) = 36.42
G298 (kcal/mol) = 38.26
! Library reaction: Surface/Deutschmann_Ni ! Flux pairs: OCX(21), CO2(3); OX(20), site(18); OX(20), site(18); OX(20)+OCX(21)=site(18)+site(18)+CO2(3) 2.000000e+19 0.000 29.541
446. site(18) + HOX(23) ⇔ OX(20) + HX(19) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.8+15.4+15.9+16.2
SurfaceArrhenius(A=(2.25e+16,'m^2/(mol*s)'), n=0.188, Ea=(29600,'J/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 32 HOX_1 + Ni_4 <=> OX_3 + HX_5 in Surface_Dissociation/training This reaction matched rate rule [Combined;VacantSite] family: Surface_Dissociation""")
H298 (kcal/mol) = -33.08
S298 (cal/mol*K) = -1.49
G298 (kcal/mol) = -32.64
! Template reaction: Surface_Dissociation ! Flux pairs: HOX(23), OX(20); HOX(23), HX(19); ! Matched reaction 32 HOX_1 + Ni_4 <=> OX_3 + HX_5 in Surface_Dissociation/training ! This reaction matched rate rule [Combined;VacantSite] ! family: Surface_Dissociation site(18)+HOX(23)=OX(20)+HX(19) 2.250000e+20 0.188 7.075
181. site(18) + H2O(4) ⇔ H2OX(105) Surface_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_vdW""")
H298 (kcal/mol) = -5.17
S298 (cal/mol*K) = -22.47
G298 (kcal/mol) = 1.53
! Template reaction: Surface_Adsorption_vdW ! Flux pairs: site(18), H2OX(105); H2O(4), H2OX(105); ! Exact match found for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_vdW site(18)+H2O(4)=H2OX(105) 1.000e-01 0.000 0.000 STICK
65. site(18) + CH4(1) ⇔ CH4X(52) Surface_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_vdW""")
H298 (kcal/mol) = -2.31
S298 (cal/mol*K) = -6.91
G298 (kcal/mol) = -0.25
! Template reaction: Surface_Adsorption_vdW ! Flux pairs: site(18), CH4X(52); CH4(1), CH4X(52); ! Exact match found for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_vdW site(18)+CH4(1)=CH4X(52) 1.000e-01 0.000 0.000 STICK
168. site(18) + CO2(3) ⇔ CO2X(103) Surface_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(26.4446,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_vdW Ea raised from 0.0 to 26.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 6.47
S298 (cal/mol*K) = -22.53
G298 (kcal/mol) = 13.18
! Template reaction: Surface_Adsorption_vdW ! Flux pairs: site(18), CO2X(103); CO2(3), CO2X(103); ! Exact match found for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_vdW ! Ea raised from 0.0 to 26.4 kJ/mol to match endothermicity of reaction. site(18)+CO2(3)=CO2X(103) 1.000e-01 0.000 6.320 STICK
4. HX(19) + CH3X(22) ⇔ site(18) + site(18) + CH4(1) Surface/Deutschmann_Ni
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.6+15.7+16.2
SurfaceArrhenius(A=(1.44e+18,'m^2/(mol*s)'), n=-0.087, Ea=(63400,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = 10.59
S298 (cal/mol*K) = 35.96
G298 (kcal/mol) = -0.13
! Library reaction: Surface/Deutschmann_Ni ! Flux pairs: CH3X(22), CH4(1); HX(19), site(18); HX(19), site(18); HX(19)+CH3X(22)=site(18)+site(18)+CH4(1) 1.440000e+22 -0.087 15.153
5. HOX(23) + CH3X(22) ⇔ site(18) + OX(20) + CH4(1) Surface/Deutschmann_Ni
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.1+17.4+17.9+18.1
SurfaceArrhenius(A=(2.98e+18,'m^2/(mol*s)'), n=0.101, Ea=(25800,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = -22.49
S298 (cal/mol*K) = 34.47
G298 (kcal/mol) = -32.76
! Library reaction: Surface/Deutschmann_Ni ! Flux pairs: CH3X(22), CH4(1); HOX(23), site(18); HOX(23), OX(20); HOX(23)+CH3X(22)=site(18)+OX(20)+CH4(1) 2.980000e+22 0.101 6.166
228. site(18) + site(18) + C2H6(7) ⇔ CH3X(22) + CH3X(22) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.01, n=0, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = 4.93
S298 (cal/mol*K) = -38.71
G298 (kcal/mol) = 16.47
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H6(7), CH3X(22); C2H6(7), CH3X(22); ! Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative site(18)+site(18)+C2H6(7)=CH3X(22)+CH3X(22) 1.000e-02 0.000 10.000 STICK
309. site(18) + CH3(9) ⇔ CH3X(22) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -42.76
S298 (cal/mol*K) = -38.41
G298 (kcal/mol) = -31.31
! Template reaction: Surface_Adsorption_Single ! Flux pairs: site(18), CH3X(22); CH3(9), CH3X(22); ! Exact match found for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single site(18)+CH3(9)=CH3X(22) 1.000e-01 0.000 0.000 STICK
383. site(18) + site(18) + CH3OH(13) ⇔ HOX(23) + CH3X(22) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.01, n=0, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -32.09
S298 (cal/mol*K) = -43.79
G298 (kcal/mol) = -19.04
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH3OH(13), HOX(23); CH3OH(13), CH3X(22); ! Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative site(18)+site(18)+CH3OH(13)=HOX(23)+CH3X(22) 1.000e-02 0.000 10.000 STICK
452. HX(19) + CH2X(185) ⇔ site(18) + CH3X(22) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+16.2+17.2+17.7
SurfaceArrhenius(A=(3.09e+19,'m^2/(mol*s)'), n=-0.087, Ea=(57200,'J/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 16 CH2X_3 + HX_5 <=> CH3X_1 + Ni_4 in Surface_Dissociation/training This reaction matched rate rule [Combined;VacantSite] family: Surface_Dissociation""")
H298 (kcal/mol) = 9.63
S298 (cal/mol*K) = 3.35
G298 (kcal/mol) = 8.63
! Template reaction: Surface_Dissociation ! Flux pairs: CH2X(185), CH3X(22); HX(19), CH3X(22); ! Matched reaction 16 CH2X_3 + HX_5 <=> CH3X_1 + Ni_4 in Surface_Dissociation/training ! This reaction matched rate rule [Combined;VacantSite] ! family: Surface_Dissociation HX(19)+CH2X(185)=site(18)+CH3X(22) 3.090000e+23 -0.087 13.671
455. HOX(23) + CH2X(185) ⇔ OX(20) + CH3X(22) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19000,'J/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 24 CH2X_1 + HOX_3 <=> CH3X_4 + OX_5 in Surface_Abstraction/training This reaction matched rate rule [Abstracting;R-H] family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions matched the same entry in Surface_Abstraction, but this direction is exergonic. dGrxn(298 K) = 100.45 kJ/mol""")
H298 (kcal/mol) = -23.45
S298 (cal/mol*K) = 1.86
G298 (kcal/mol) = -24.01
! Template reaction: Surface_Abstraction ! Flux pairs: HOX(23), CH3X(22); CH2X(185), OX(20); ! Matched reaction 24 CH2X_1 + HOX_3 <=> CH3X_4 + OX_5 in Surface_Abstraction/training ! This reaction matched rate rule [Abstracting;R-H] ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions matched the same entry in Surface_Abstraction, but this direction is exergonic. ! dGrxn(298 K) = 100.45 kJ/mol HOX(23)+CH2X(185)=OX(20)+CH3X(22) 1.390000e+21 0.101 4.541
457. HX(19) + CHX(26) ⇔ site(18) + CH2X(185) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+16.5+17.9+18.6
SurfaceArrhenius(A=(9.77e+20,'m^2/(mol*s)'), n=-0.087, Ea=(81114.8,'J/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 18 CHX_3 + HX_5 <=> CH2X_1 + Ni_4 in Surface_Dissociation/training This reaction matched rate rule [Combined;VacantSite] family: Surface_Dissociation Ea raised from 81.0 to 81.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 19.44
S298 (cal/mol*K) = 0.95
G298 (kcal/mol) = 19.16
! Template reaction: Surface_Dissociation ! Flux pairs: CHX(26), CH2X(185); HX(19), CH2X(185); ! Matched reaction 18 CHX_3 + HX_5 <=> CH2X_1 + Ni_4 in Surface_Dissociation/training ! This reaction matched rate rule [Combined;VacantSite] ! family: Surface_Dissociation ! Ea raised from 81.0 to 81.1 kJ/mol to match endothermicity of reaction. HX(19)+CHX(26)=site(18)+CH2X(185) 9.770000e+24 -0.087 19.387
460. HOX(23) + CHX(26) ⇔ OX(20) + CH2X(185) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.5+16.7+17.5+17.9
SurfaceArrhenius(A=(4.4e+18,'m^2/(mol*s)'), n=0.101, Ea=(42400,'J/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 26 CHX_1 + HOX_3 <=> CH2X_4 + OX_5 in Surface_Abstraction/training This reaction matched rate rule [Abstracting;R-H] family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions matched the same entry in Surface_Abstraction, but this direction is exergonic. dGrxn(298 K) = 56.40 kJ/mol""")
H298 (kcal/mol) = -13.64
S298 (cal/mol*K) = -0.53
G298 (kcal/mol) = -13.48
! Template reaction: Surface_Abstraction ! Flux pairs: HOX(23), CH2X(185); CHX(26), OX(20); ! Matched reaction 26 CHX_1 + HOX_3 <=> CH2X_4 + OX_5 in Surface_Abstraction/training ! This reaction matched rate rule [Abstracting;R-H] ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions matched the same entry in Surface_Abstraction, but this direction is exergonic. ! dGrxn(298 K) = 56.40 kJ/mol HOX(23)+CHX(26)=OX(20)+CH2X(185) 4.400000e+22 0.101 10.134
462. CH2X(185) + CH2X(185) ⇔ CHX(26) + CH3X(22) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.8+15.9+16.6+17.0
SurfaceArrhenius(A=(1e+18,'m^2/(mol*s)'), n=0, Ea=(40,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Abstracting;R-H] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions matched the same entry in Surface_Abstraction, but this direction is exergonic. dGrxn(298 K) = -44.04 kJ/mol""")
H298 (kcal/mol) = -9.81
S298 (cal/mol*K) = 2.39
G298 (kcal/mol) = -10.53
! Template reaction: Surface_Abstraction ! Flux pairs: CH2X(185), CH3X(22); CH2X(185), CHX(26); ! Exact match found for rate rule [Abstracting;R-H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions matched the same entry in Surface_Abstraction, but this direction is exergonic. ! dGrxn(298 K) = -44.04 kJ/mol CH2X(185)+CH2X(185)=CHX(26)+CH3X(22) 1.000000e+22 0.000 9.560
13. OX(20) + CHX(26) ⇔ site(18) + CXHO(27) Surface/Deutschmann_Ni
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+10.9+12.8+13.8
SurfaceArrhenius(A=(4.59e+16,'m^2/(mol*s)'), n=0, Ea=(109900,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = 38.87
S298 (cal/mol*K) = 3.23
G298 (kcal/mol) = 37.91
! Library reaction: Surface/Deutschmann_Ni ! Flux pairs: CHX(26), CXHO(27); OX(20), site(18); OX(20)+CHX(26)=site(18)+CXHO(27) 4.590000e+20 0.000 26.267
285. site(18) + site(18) + CH2O(8) ⇔ HX(19) + CXHO(27) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.02, n=0, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -35.71
S298 (cal/mol*K) = -42.06
G298 (kcal/mol) = -23.17
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH2O(8), CXHO(27); CH2O(8), HX(19); ! Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Dissociative site(18)+site(18)+CH2O(8)=HX(19)+CXHO(27) 2.000e-02 0.000 10.000 STICK
406. site(18) + HCO(14) ⇔ CXHO(27) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -51.23
S298 (cal/mol*K) = -42.48
G298 (kcal/mol) = -38.57
! Template reaction: Surface_Adsorption_Single ! Flux pairs: site(18), CXHO(27); HCO(14), CXHO(27); ! Exact match found for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single site(18)+HCO(14)=CXHO(27) 1.000e-01 0.000 0.000 STICK
430. site(18) + site(18) + CH3CHO(15) ⇔ CXHO(27) + CH3X(22) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.01, n=0, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -9.07
S298 (cal/mol*K) = -45.17
G298 (kcal/mol) = 4.39
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH3CHO(15), CH3X(22); CH3CHO(15), CXHO(27); ! Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative site(18)+site(18)+CH3CHO(15)=CXHO(27)+CH3X(22) 1.000e-02 0.000 10.000 STICK
448. site(18) + CXHO(27) ⇔ HX(19) + OCX(21) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(3.71e+17,'m^2/(mol*s)'), n=0, Ea=(0,'J/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 48 CXHO_1 + Ni_4 <=> OCX_3 + HX_5 in Surface_Dissociation/training This reaction matched rate rule [Combined;VacantSite] family: Surface_Dissociation""")
H298 (kcal/mol) = -37.62
S298 (cal/mol*K) = 1.76
G298 (kcal/mol) = -38.14
! Template reaction: Surface_Dissociation ! Flux pairs: CXHO(27), HX(19); CXHO(27), OCX(21); ! Matched reaction 48 CXHO_1 + Ni_4 <=> OCX_3 + HX_5 in Surface_Dissociation/training ! This reaction matched rate rule [Combined;VacantSite] ! family: Surface_Dissociation site(18)+CXHO(27)=HX(19)+OCX(21) 3.710000e+21 0.000 0.000
449. OX(20) + CXHO(27) ⇔ HOX(23) + OCX(21) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+15.6+16.3+16.7
SurfaceArrhenius(A=(5e+17,'m^2/(mol*s)'), n=0, Ea=(40,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Abstracting;R-H] Euclidian distance = 0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions matched the same entry in Surface_Abstraction, but this direction is exergonic. dGrxn(298 K) = -23.03 kJ/mol""")
H298 (kcal/mol) = -4.54
S298 (cal/mol*K) = 3.24
G298 (kcal/mol) = -5.51
! Template reaction: Surface_Abstraction ! Flux pairs: CXHO(27), HOX(23); OX(20), OCX(21); ! Exact match found for rate rule [Abstracting;R-H] ! Euclidian distance = 0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions matched the same entry in Surface_Abstraction, but this direction is exergonic. ! dGrxn(298 K) = -23.03 kJ/mol OX(20)+CXHO(27)=HOX(23)+OCX(21) 5.000000e+21 0.000 9.560
453. CXHO(27) + CH2X(185) ⇔ OCX(21) + CH3X(22) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+15.6+16.3+16.7
SurfaceArrhenius(A=(5e+17,'m^2/(mol*s)'), n=0, Ea=(40,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Abstracting;R-H] Euclidian distance = 0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions matched the same entry in Surface_Abstraction, but this direction is exergonic. dGrxn(298 K) = -123.48 kJ/mol""")
H298 (kcal/mol) = -27.99
S298 (cal/mol*K) = 5.10
G298 (kcal/mol) = -29.51
! Template reaction: Surface_Abstraction ! Flux pairs: CXHO(27), CH3X(22); CH2X(185), OCX(21); ! Exact match found for rate rule [Abstracting;R-H] ! Euclidian distance = 0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions matched the same entry in Surface_Abstraction, but this direction is exergonic. ! dGrxn(298 K) = -123.48 kJ/mol CXHO(27)+CH2X(185)=OCX(21)+CH3X(22) 5.000000e+21 0.000 9.560
459. CHX(26) + CXHO(27) ⇔ OCX(21) + CH2X(185) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+15.6+16.3+16.7
SurfaceArrhenius(A=(5e+17,'m^2/(mol*s)'), n=0, Ea=(40,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Abstracting;R-H] Euclidian distance = 0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions matched the same entry in Surface_Abstraction, but this direction is exergonic. dGrxn(298 K) = -79.44 kJ/mol""")
H298 (kcal/mol) = -18.18
S298 (cal/mol*K) = 2.71
G298 (kcal/mol) = -18.99
! Template reaction: Surface_Abstraction ! Flux pairs: CXHO(27), CH2X(185); CHX(26), OCX(21); ! Exact match found for rate rule [Abstracting;R-H] ! Euclidian distance = 0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions matched the same entry in Surface_Abstraction, but this direction is exergonic. ! dGrxn(298 K) = -79.44 kJ/mol CHX(26)+CXHO(27)=OCX(21)+CH2X(185) 5.000000e+21 0.000 9.560
8. site(18) + OCX(21) ⇔ OX(20) + CX(24) Surface/Deutschmann_Ni
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+3.2+5.2+6.2
SurfaceArrhenius(A=(1.75e+09,'m^2/(mol*s)'), n=0, Ea=(116200,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = 1.85
S298 (cal/mol*K) = -4.81
G298 (kcal/mol) = 3.29
! Library reaction: Surface/Deutschmann_Ni ! Flux pairs: OCX(21), CX(24); site(18), OX(20); site(18)+OCX(21)=OX(20)+CX(24) 1.750000e+13 0.000 27.772
9. HOX(23) + CX(24) ⇔ HX(19) + OCX(21) Surface/Deutschmann_Ni
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.6+18.9+20.0+20.6
SurfaceArrhenius(A=(3.88e+21,'m^2/(mol*s)'), n=0.188, Ea=(62500,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = -34.94
S298 (cal/mol*K) = 3.32
G298 (kcal/mol) = -35.93
! Library reaction: Surface/Deutschmann_Ni ! Flux pairs: CX(24), OCX(21); HOX(23), HX(19); HOX(23)+CX(24)=HX(19)+OCX(21) 3.880000e+25 0.188 14.938
10. OCX(21) + OCX(21) ⇔ site(18) + CX(24) + CO2(3) Surface/Deutschmann_Ni
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.7-0.9+3.4+5.5
SurfaceArrhenius(A=(1.62e+10,'m^2/(mol*s)'), n=0.5, Ea=(241700,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = 50.97
S298 (cal/mol*K) = 31.61
G298 (kcal/mol) = 41.55
! Library reaction: Surface/Deutschmann_Ni ! Flux pairs: OCX(21), CO2(3); OCX(21), site(18); OCX(21), CX(24); OCX(21)+OCX(21)=site(18)+CX(24)+CO2(3) 1.620000e+14 0.500 57.768
463. HX(19) + CX(24) ⇔ site(18) + CHX(26) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+10.5+13.1+14.5
SurfaceArrhenius(A=(1.7e+20,'m^2/(mol*s)'), n=-0.5, Ea=(157900,'J/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 20 CX_3 + HX_5 <=> CHX_1 + Ni_4 in Surface_Dissociation/training This reaction matched rate rule [Combined;VacantSite] family: Surface_Dissociation""")
H298 (kcal/mol) = -3.11
S298 (cal/mol*K) = -0.18
G298 (kcal/mol) = -3.05
! Template reaction: Surface_Dissociation ! Flux pairs: CX(24), CHX(26); HX(19), CHX(26); ! Matched reaction 20 CX_3 + HX_5 <=> CHX_1 + Ni_4 in Surface_Dissociation/training ! This reaction matched rate rule [Combined;VacantSite] ! family: Surface_Dissociation HX(19)+CX(24)=site(18)+CHX(26) 1.700000e+24 -0.500 37.739
465. CX(24) + CXHO(27) ⇔ OCX(21) + CHX(26) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+15.6+16.3+16.7
SurfaceArrhenius(A=(5e+17,'m^2/(mol*s)'), n=0, Ea=(40,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Abstracting;R-H] Euclidian distance = 0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions matched the same entry in Surface_Abstraction, but this direction is exergonic. dGrxn(298 K) = -172.37 kJ/mol""")
H298 (kcal/mol) = -40.73
S298 (cal/mol*K) = 1.57
G298 (kcal/mol) = -41.20
! Template reaction: Surface_Abstraction ! Flux pairs: CXHO(27), CHX(26); CX(24), OCX(21); ! Exact match found for rate rule [Abstracting;R-H] ! Euclidian distance = 0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions matched the same entry in Surface_Abstraction, but this direction is exergonic. ! dGrxn(298 K) = -172.37 kJ/mol CX(24)+CXHO(27)=OCX(21)+CHX(26) 5.000000e+21 0.000 9.560
466. HOX(23) + CX(24) ⇔ OX(20) + CHX(26) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118900,'J/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 28 HOX_3 + CX_1 <=> OX_5 + CHX_4 in Surface_Abstraction/training This reaction matched rate rule [Abstracting;R-H] family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions matched the same entry in Surface_Abstraction, but this direction is exergonic. dGrxn(298 K) = 149.34 kJ/mol""")
H298 (kcal/mol) = -36.19
S298 (cal/mol*K) = -1.67
G298 (kcal/mol) = -35.69
! Template reaction: Surface_Abstraction ! Flux pairs: HOX(23), CHX(26); CX(24), OX(20); ! Matched reaction 28 HOX_3 + CX_1 <=> OX_5 + CHX_4 in Surface_Abstraction/training ! This reaction matched rate rule [Abstracting;R-H] ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions matched the same entry in Surface_Abstraction, but this direction is exergonic. ! dGrxn(298 K) = 149.34 kJ/mol HOX(23)+CX(24)=OX(20)+CHX(26) 2.430000e+21 -0.312 28.418
468. CX(24) + CH3X(22) ⇔ CHX(26) + CH2X(185) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.0+16.1+16.8+17.1
SurfaceArrhenius(A=(1.5e+18,'m^2/(mol*s)'), n=0, Ea=(40,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Abstracting;R-H] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions matched the same entry in Surface_Abstraction, but this direction is exergonic. dGrxn(298 K) = -48.89 kJ/mol""")
H298 (kcal/mol) = -12.74
S298 (cal/mol*K) = -3.53
G298 (kcal/mol) = -11.69
! Template reaction: Surface_Abstraction ! Flux pairs: CH3X(22), CHX(26); CX(24), CH2X(185); ! Exact match found for rate rule [Abstracting;R-H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions matched the same entry in Surface_Abstraction, but this direction is exergonic. ! dGrxn(298 K) = -48.89 kJ/mol CX(24)+CH3X(22)=CHX(26)+CH2X(185) 1.500000e+22 0.000 9.560
469. CX(24) + CH2X(185) ⇔ CHX(26) + CHX(26) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.8+15.9+16.6+17.0
SurfaceArrhenius(A=(1e+18,'m^2/(mol*s)'), n=0, Ea=(40,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Abstracting;R-H] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions matched the same entry in Surface_Abstraction, but this direction is exergonic. dGrxn(298 K) = -92.93 kJ/mol""")
H298 (kcal/mol) = -22.55
S298 (cal/mol*K) = -1.14
G298 (kcal/mol) = -22.21
! Template reaction: Surface_Abstraction ! Flux pairs: CH2X(185), CHX(26); CX(24), CHX(26); ! Exact match found for rate rule [Abstracting;R-H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions matched the same entry in Surface_Abstraction, but this direction is exergonic. ! dGrxn(298 K) = -92.93 kJ/mol CX(24)+CH2X(185)=CHX(26)+CHX(26) 1.000000e+22 0.000 9.560
220. site(18) + CO(6) ⇔ COX(118) Surface_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(26.4446,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_vdW Ea raised from 0.0 to 26.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 6.47
S298 (cal/mol*K) = -22.53
G298 (kcal/mol) = 13.18
! Template reaction: Surface_Adsorption_vdW ! Flux pairs: site(18), COX(118); CO(6), COX(118); ! Exact match found for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_vdW ! Ea raised from 0.0 to 26.4 kJ/mol to match endothermicity of reaction. site(18)+CO(6)=COX(118) 1.000e-01 0.000 6.320 STICK
191. site(18) + H2(5) ⇔ H2X(106) Surface_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_vdW""")
H298 (kcal/mol) = -1.40
S298 (cal/mol*K) = -7.84
G298 (kcal/mol) = 0.94
! Template reaction: Surface_Adsorption_vdW ! Flux pairs: site(18), H2X(106); H2(5), H2X(106); ! Exact match found for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_vdW site(18)+H2(5)=H2X(106) 1.000e-01 0.000 0.000 STICK
12. site(18) + HOCXO(25) ⇔ site(18) + HX(19) + CO2(3) Surface/Deutschmann_Ni
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.3+16.2+16.9+17.3
SurfaceArrhenius(A=(3.73e+16,'m^2/(mol*s)'), n=0.475, Ea=(33600,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = -13.96
S298 (cal/mol*K) = 37.05
G298 (kcal/mol) = -24.99
! Library reaction: Surface/Deutschmann_Ni ! Flux pairs: HOCXO(25), CO2(3); site(18), site(18); site(18), HX(19); site(18)+HOCXO(25)=site(18)+HX(19)+CO2(3) 3.730000e+20 0.475 8.031
14. HOX(23) + CXHO(27) ⇔ HX(19) + HOCXO(25) Surface/Deutschmann_Ni
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.3+16.6+16.8
SurfaceArrhenius(A=(2.28e+16,'m^2/(mol*s)'), n=0.263, Ea=(15900,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = -7.63
S298 (cal/mol*K) = -0.36
G298 (kcal/mol) = -7.53
! Library reaction: Surface/Deutschmann_Ni ! Flux pairs: CXHO(27), HOCXO(25); HOX(23), HX(19); HOX(23)+CXHO(27)=HX(19)+HOCXO(25) 2.280000e+20 0.263 3.800
450. site(18) + HOCXO(25) ⇔ HOX(23) + OCX(21) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54300,'J/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 44 HOCXO_1 + Ni_4 <=> OCX_3 + HOX_5 in Surface_Dissociation/training This reaction matched rate rule [Combined;VacantSite] family: Surface_Dissociation""")
H298 (kcal/mol) = -29.99
S298 (cal/mol*K) = 2.12
G298 (kcal/mol) = -30.62
! Template reaction: Surface_Dissociation ! Flux pairs: HOCXO(25), HOX(23); HOCXO(25), OCX(21); ! Matched reaction 44 HOCXO_1 + Ni_4 <=> OCX_3 + HOX_5 in Surface_Dissociation/training ! This reaction matched rate rule [Combined;VacantSite] ! family: Surface_Dissociation site(18)+HOCXO(25)=HOX(23)+OCX(21) 1.460000e+24 -0.213 12.978
52. HOCO(47) + CH3(9) ⇔ CO2(3) + CH4(1) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.4+6.4
Arrhenius(A=(1.69258e+07,'m^3/(mol*s)'), n=-0.25, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [Average of [From training reaction 58 used for C_rad/H2/Cs;O_Csrad] + Average of [From training reaction 59 used for C_rad/H2/Cd;O_Csrad] + Average of [From training reaction 60 used for C_rad/H2/O;O_Csrad] + Average of [From training reaction 58 used for C_rad/H2/Cs;O_Csrad + From training reaction 59 used for C_rad/H2/Cd;O_Csrad + From training reaction 60 used for C_rad/H2/O;O_Csrad]] + Average of [Average of [From training reaction 61 used for C_rad/H/NonDeC;O_Csrad] + Average of [From training reaction 61 used for C_rad/H/NonDeC;O_Csrad]] + Average of [Average of [Average of [From training reaction 62 used for C_rad/Cs3;O_Csrad] + Average of [From training reaction 62 used for C_rad/Cs3;O_Csrad]] + Average of [Average of [From training reaction 62 used for C_rad/Cs3;O_Csrad]]] + Average of [Average of [From training reaction 58 used for C_rad/H2/Cs;O_Csrad + From training reaction 59 used for C_rad/H2/Cd;O_Csrad + From training reaction 60 used for C_rad/H2/O;O_Csrad] + Average of [From training reaction 61 used for C_rad/H/NonDeC;O_Csrad] + Average of [Average of [From training reaction 62 used for C_rad/Cs3;O_Csrad]]]] Estimated using template [Cs_rad;O_Rrad] for rate rule [C_methyl;O_COrad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -103.08
S298 (cal/mol*K) = -11.19
G298 (kcal/mol) = -99.75
! Template reaction: Disproportionation ! Flux pairs: CH3(9), CH4(1); HOCO(47), CO2(3); ! Average of [Average of [Average of [From training reaction 58 used for C_rad/H2/Cs;O_Csrad] + Average of [From training reaction 59 used for ! C_rad/H2/Cd;O_Csrad] + Average of [From training reaction 60 used for C_rad/H2/O;O_Csrad] + Average of [From training reaction 58 used for ! C_rad/H2/Cs;O_Csrad + From training reaction 59 used for C_rad/H2/Cd;O_Csrad + From training reaction 60 used for C_rad/H2/O;O_Csrad]] + Average of ! [Average of [From training reaction 61 used for C_rad/H/NonDeC;O_Csrad] + Average of [From training reaction 61 used for C_rad/H/NonDeC;O_Csrad]] + ! Average of [Average of [Average of [From training reaction 62 used for C_rad/Cs3;O_Csrad] + Average of [From training reaction 62 used for ! C_rad/Cs3;O_Csrad]] + Average of [Average of [From training reaction 62 used for C_rad/Cs3;O_Csrad]]] + Average of [Average of [From training reaction ! 58 used for C_rad/H2/Cs;O_Csrad + From training reaction 59 used for C_rad/H2/Cd;O_Csrad + From training reaction 60 used for C_rad/H2/O;O_Csrad] + ! Average of [From training reaction 61 used for C_rad/H/NonDeC;O_Csrad] + Average of [Average of [From training reaction 62 used for ! C_rad/Cs3;O_Csrad]]]] ! Estimated using template [Cs_rad;O_Rrad] for rate rule [C_methyl;O_COrad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation HOCO(47)+CH3(9)=CO2(3)+CH4(1) 1.692576e+13 -0.250 0.000 DUPLICATE
98. OH(16) + HOCO(47) ⇔ H2O(4) + CO2(3) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(7605.26,'m^3/(mol*s)'), n=1, Ea=(-2.48948,'kJ/mol'), T0=(1,'K'), comment="""Average of [From training reaction 65 used for O_pri_rad;O_Csrad + From training reaction 107 used for O_pri_rad;O_Nrad] Estimated using template [O_pri_rad;O_Rrad] for rate rule [O_pri_rad;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -116.78
S298 (cal/mol*K) = -8.05
G298 (kcal/mol) = -114.38
! Template reaction: Disproportionation ! Flux pairs: OH(16), H2O(4); HOCO(47), CO2(3); ! Average of [From training reaction 65 used for O_pri_rad;O_Csrad + From training reaction 107 used for O_pri_rad;O_Nrad] ! Estimated using template [O_pri_rad;O_Rrad] for rate rule [O_pri_rad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation OH(16)+HOCO(47)=H2O(4)+CO2(3) 7.605261e+09 1.000 -0.595 DUPLICATE
101. H(11) + HOCO(47) ⇔ H2(5) + CO2(3) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.2+7.3+7.4
Arrhenius(A=(97979.6,'m^3/(mol*s)'), n=0.75, Ea=(0.79496,'kJ/mol'), T0=(1,'K'), comment="""Average of [From training reaction 56 used for H_rad;O_Csrad + From training reaction 105 used for H_rad;O_Nrad] Estimated using template [H_rad;O_Rrad] for rate rule [H_rad;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -102.22
S298 (cal/mol*K) = -5.37
G298 (kcal/mol) = -100.62
! Template reaction: Disproportionation ! Flux pairs: H(11), H2(5); HOCO(47), CO2(3); ! Average of [From training reaction 56 used for H_rad;O_Csrad + From training reaction 105 used for H_rad;O_Nrad] ! Estimated using template [H_rad;O_Rrad] for rate rule [H_rad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation H(11)+HOCO(47)=H2(5)+CO2(3) 9.797959e+10 0.750 0.190 DUPLICATE
106. HOCO(47) + C2H5(12) ⇔ CO2(3) + C2H6(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.41e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Average of [From training reaction 58 used for C_rad/H2/Cs;O_Csrad] Estimated using template [C_rad/H2/Cs;O_Rrad] for rate rule [C_rad/H2/Cs;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -99.13
S298 (cal/mol*K) = -13.52
G298 (kcal/mol) = -95.10
! Template reaction: Disproportionation ! Flux pairs: C2H5(12), C2H6(7); HOCO(47), CO2(3); ! Average of [From training reaction 58 used for C_rad/H2/Cs;O_Csrad] ! Estimated using template [C_rad/H2/Cs;O_Rrad] for rate rule [C_rad/H2/Cs;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HOCO(47)+C2H5(12)=CO2(3)+C2H6(7) 2.410000e+12 0.000 0.000 DUPLICATE
112. HCO(14) + HOCO(47) ⇔ CO2(3) + CH2O(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Average of [From training reaction 64 used for CO_pri_rad;O_Csrad] Estimated using template [CO_pri_rad;O_Rrad] for rate rule [CO_pri_rad;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -86.44
S298 (cal/mol*K) = -9.16
G298 (kcal/mol) = -83.71
! Template reaction: Disproportionation ! Flux pairs: HCO(14), CH2O(8); HOCO(47), CO2(3); ! Average of [From training reaction 64 used for CO_pri_rad;O_Csrad] ! Estimated using template [CO_pri_rad;O_Rrad] for rate rule [CO_pri_rad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HCO(14)+HOCO(47)=CO2(3)+CH2O(8) 1.810000e+14 0.000 0.000 DUPLICATE
128. H(11) + CO2(3) ⇔ HOCO(47) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+5.7+6.5+7.0
Arrhenius(A=(2.37e+08,'cm^3/(mol*s)'), n=1.63, Ea=(30.7064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1700,'K'), comment="""From training reaction 184 used for Od_R;HJ Estimated using template [Od_R;HJ] for rate rule [Od_Cdd-O2d;HJ] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -1.98
S298 (cal/mol*K) = -18.24
G298 (kcal/mol) = 3.45
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(11), HOCO(47); CO2(3), HOCO(47); ! From training reaction 184 used for Od_R;HJ ! Estimated using template [Od_R;HJ] for rate rule [Od_Cdd-O2d;HJ] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond H(11)+CO2(3)=HOCO(47) 2.370000e+08 1.630 7.339
217. OH(16) + CO(6) ⇔ HOCO(47) R_Addition_COm
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+0.9+1.1+1.2
Arrhenius(A=(3.41e+07,'cm^3/(mol*s)'), n=0, Ea=(12.552,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K'), comment="""Average of [Average of [From training reaction 9 used for COm;O_rad/NonDe]] Estimated using template [COm;O_rad] for rate rule [COm;O_pri_rad] Euclidian distance = 1.0 family: R_Addition_COm""")
H298 (kcal/mol) = -26.35
S298 (cal/mol*K) = -30.91
G298 (kcal/mol) = -17.14
! Template reaction: R_Addition_COm ! Flux pairs: OH(16), HOCO(47); CO(6), HOCO(47); ! Average of [Average of [From training reaction 9 used for COm;O_rad/NonDe]] ! Estimated using template [COm;O_rad] for rate rule [COm;O_pri_rad] ! Euclidian distance = 1.0 ! family: R_Addition_COm OH(16)+CO(6)=HOCO(47) 3.410000e+07 0.000 3.000
479. site(18) + HOCO(47) ⇔ HOCXO(25) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -56.96
S298 (cal/mol*K) = -45.78
G298 (kcal/mol) = -43.32
! Template reaction: Surface_Adsorption_Single ! Flux pairs: HOCO(47), HOCXO(25); site(18), HOCXO(25); ! Exact match found for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single site(18)+HOCO(47)=HOCXO(25) 1.000e-01 0.000 0.000 STICK
520. HOCO(47) + CH3(9) ⇔ CO2(3) + CH4(1) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.4+6.4
Arrhenius(A=(1.69258e+07,'m^3/(mol*s)'), n=-0.25, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [Average of [From training reaction 58 used for C_rad/H2/Cs;O_Csrad] + Average of [From training reaction 59 used for C_rad/H2/Cd;O_Csrad] + Average of [From training reaction 60 used for C_rad/H2/O;O_Csrad] + Average of [From training reaction 58 used for C_rad/H2/Cs;O_Csrad + From training reaction 59 used for C_rad/H2/Cd;O_Csrad + From training reaction 60 used for C_rad/H2/O;O_Csrad]] + Average of [Average of [From training reaction 61 used for C_rad/H/NonDeC;O_Csrad] + Average of [From training reaction 61 used for C_rad/H/NonDeC;O_Csrad]] + Average of [Average of [Average of [From training reaction 62 used for C_rad/Cs3;O_Csrad] + Average of [From training reaction 62 used for C_rad/Cs3;O_Csrad]] + Average of [Average of [From training reaction 62 used for C_rad/Cs3;O_Csrad]]] + Average of [Average of [From training reaction 58 used for C_rad/H2/Cs;O_Csrad + From training reaction 59 used for C_rad/H2/Cd;O_Csrad + From training reaction 60 used for C_rad/H2/O;O_Csrad] + Average of [From training reaction 61 used for C_rad/H/NonDeC;O_Csrad] + Average of [Average of [From training reaction 62 used for C_rad/Cs3;O_Csrad]]]] Estimated using template [Cs_rad;O_Rrad] for rate rule [C_methyl;O_COrad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -103.08
S298 (cal/mol*K) = -11.19
G298 (kcal/mol) = -99.75
! Template reaction: Disproportionation ! Flux pairs: HOCO(47), CO2(3); CH3(9), CH4(1); ! Average of [Average of [Average of [From training reaction 58 used for C_rad/H2/Cs;O_Csrad] + Average of [From training reaction 59 used for ! C_rad/H2/Cd;O_Csrad] + Average of [From training reaction 60 used for C_rad/H2/O;O_Csrad] + Average of [From training reaction 58 used for ! C_rad/H2/Cs;O_Csrad + From training reaction 59 used for C_rad/H2/Cd;O_Csrad + From training reaction 60 used for C_rad/H2/O;O_Csrad]] + Average of ! [Average of [From training reaction 61 used for C_rad/H/NonDeC;O_Csrad] + Average of [From training reaction 61 used for C_rad/H/NonDeC;O_Csrad]] + ! Average of [Average of [Average of [From training reaction 62 used for C_rad/Cs3;O_Csrad] + Average of [From training reaction 62 used for ! C_rad/Cs3;O_Csrad]] + Average of [Average of [From training reaction 62 used for C_rad/Cs3;O_Csrad]]] + Average of [Average of [From training reaction ! 58 used for C_rad/H2/Cs;O_Csrad + From training reaction 59 used for C_rad/H2/Cd;O_Csrad + From training reaction 60 used for C_rad/H2/O;O_Csrad] + ! Average of [From training reaction 61 used for C_rad/H/NonDeC;O_Csrad] + Average of [Average of [From training reaction 62 used for ! C_rad/Cs3;O_Csrad]]]] ! Estimated using template [Cs_rad;O_Rrad] for rate rule [C_methyl;O_COrad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation HOCO(47)+CH3(9)=CO2(3)+CH4(1) 1.692576e+13 -0.250 0.000 DUPLICATE
528. H(11) + HOCO(47) ⇔ H2(5) + CO2(3) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.2+7.3+7.4
Arrhenius(A=(97979.6,'m^3/(mol*s)'), n=0.75, Ea=(0.79496,'kJ/mol'), T0=(1,'K'), comment="""Average of [From training reaction 56 used for H_rad;O_Csrad + From training reaction 105 used for H_rad;O_Nrad] Estimated using template [H_rad;O_Rrad] for rate rule [H_rad;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -102.22
S298 (cal/mol*K) = -5.37
G298 (kcal/mol) = -100.62
! Template reaction: Disproportionation ! Flux pairs: HOCO(47), CO2(3); H(11), H2(5); ! Average of [From training reaction 56 used for H_rad;O_Csrad + From training reaction 105 used for H_rad;O_Nrad] ! Estimated using template [H_rad;O_Rrad] for rate rule [H_rad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation H(11)+HOCO(47)=H2(5)+CO2(3) 9.797959e+10 0.750 0.190 DUPLICATE
530. HOCO(47) + C2H5(12) ⇔ CO2(3) + C2H6(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.41e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Average of [From training reaction 58 used for C_rad/H2/Cs;O_Csrad] Estimated using template [C_rad/H2/Cs;O_Rrad] for rate rule [C_rad/H2/Cs;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -99.13
S298 (cal/mol*K) = -13.52
G298 (kcal/mol) = -95.10
! Template reaction: Disproportionation ! Flux pairs: HOCO(47), CO2(3); C2H5(12), C2H6(7); ! Average of [From training reaction 58 used for C_rad/H2/Cs;O_Csrad] ! Estimated using template [C_rad/H2/Cs;O_Rrad] for rate rule [C_rad/H2/Cs;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HOCO(47)+C2H5(12)=CO2(3)+C2H6(7) 2.410000e+12 0.000 0.000 DUPLICATE
541. HCO(14) + HOCO(47) ⇔ CO2(3) + CH2O(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Average of [From training reaction 64 used for CO_pri_rad;O_Csrad] Estimated using template [CO_pri_rad;O_Rrad] for rate rule [CO_pri_rad;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -86.44
S298 (cal/mol*K) = -9.16
G298 (kcal/mol) = -83.71
! Template reaction: Disproportionation ! Flux pairs: HOCO(47), CO2(3); HCO(14), CH2O(8); ! Average of [From training reaction 64 used for CO_pri_rad;O_Csrad] ! Estimated using template [CO_pri_rad;O_Rrad] for rate rule [CO_pri_rad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HCO(14)+HOCO(47)=CO2(3)+CH2O(8) 1.810000e+14 0.000 0.000 DUPLICATE
554. OH(16) + HOCO(47) ⇔ H2O(4) + CO2(3) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(7605.26,'m^3/(mol*s)'), n=1, Ea=(-2.48948,'kJ/mol'), T0=(1,'K'), comment="""Average of [From training reaction 65 used for O_pri_rad;O_Csrad + From training reaction 107 used for O_pri_rad;O_Nrad] Estimated using template [O_pri_rad;O_Rrad] for rate rule [O_pri_rad;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -116.78
S298 (cal/mol*K) = -8.05
G298 (kcal/mol) = -114.38
! Template reaction: Disproportionation ! Flux pairs: HOCO(47), CO2(3); OH(16), H2O(4); ! Average of [From training reaction 65 used for O_pri_rad;O_Csrad + From training reaction 107 used for O_pri_rad;O_Nrad] ! Estimated using template [O_pri_rad;O_Rrad] for rate rule [O_pri_rad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation OH(16)+HOCO(47)=H2O(4)+CO2(3) 7.605261e+09 1.000 -0.595 DUPLICATE
53. CHO2(48) + CH3(9) ⇔ CO2(3) + CH4(1) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.8+5.9+5.9
Arrhenius(A=(3.39715e+06,'m^3/(mol*s)'), n=-0.157081, Ea=(4.79603,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [Average of [Average of [From training reaction 47 used for C_rad/H2/Cs;Cdpri_Csrad] + Average of [From training reaction 58 used for C_rad/H2/Cs;O_Csrad] + Average of [From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad] + Average of [Average of [From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 38 used for C_rad/H2/Cs;C/H/NdNd_Csrad]]] + Average of [Average of [From training reaction 48 used for C_rad/H2/Cd;Cdpri_Csrad] + Average of [From training reaction 59 used for C_rad/H2/Cd;O_Csrad] + Average of [From training reaction 7 used for C_rad/H2/Cd;Cmethyl_Csrad] + Average of [Average of [From training reaction 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 40 used for C_rad/H2/Cd;C/H/NdNd_Csrad]]] + Average of [Average of [From training reaction 60 used for C_rad/H2/O;O_Csrad] + Average of [From training reaction 8 used for C_rad/H2/O;Cmethyl_Csrad] + Average of [Average of [From training reaction 25 used for C_rad/H2/O;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 39 used for C_rad/H2/O;C/H/NdNd_Csrad]]] + Average of [Average of [From training reaction 47 used for C_rad/H2/Cs;Cdpri_Csrad] + Average of [From training reaction 48 used for C_rad/H2/Cd;Cdpri_Csrad] + Average of [From training reaction 47 used for C_rad/H2/Cs;Cdpri_Csrad + From training reaction 48 used for C_rad/H2/Cd;Cdpri_Csrad]] + Average of [Average of [From training reaction 58 used for C_rad/H2/Cs;O_Csrad] + Average of [From training reaction 59 used for C_rad/H2/Cd;O_Csrad] + Average of [From training reaction 60 used for C_rad/H2/O;O_Csrad] + Average of [From training reaction 58 used for C_rad/H2/Cs;O_Csrad + From training reaction 59 used for C_rad/H2/Cd;O_Csrad + From training reaction 60 used for C_rad/H2/O;O_Csrad]] + Average of [Average of [From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad] + Average of [From training reaction 7 used for C_rad/H2/Cd;Cmethyl_Csrad] + Average of [From training reaction 8 used for C_rad/H2/O;Cmethyl_Csrad] + Average of [From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad + From training reaction 7 used for C_rad/H2/Cd;Cmethyl_Csrad + From training reaction 8 used for C_rad/H2/O;Cmethyl_Csrad]] + Average of [Average of [Average of [From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 25 used for C_rad/H2/O;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad] + Average of [From training reaction 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad] + Average of [From training reaction 25 used for C_rad/H2/O;C/H2/Nd_Csrad] + Average of [From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad + From training reaction 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad + From training reaction 25 used for C_rad/H2/O;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [From training reaction 38 used for C_rad/H2/Cs;C/H/NdNd_Csrad]] + Average of [Average of [From training reaction 40 used for C_rad/H2/Cd;C/H/NdNd_Csrad]] + Average of [Average of [From training reaction 39 used for C_rad/H2/O;C/H/NdNd_Csrad]] + Average of [Average of [From training reaction 38 used for C_rad/H2/Cs;C/H/NdNd_Csrad] + Average of [From training reaction 40 used for C_rad/H2/Cd;C/H/NdNd_Csrad] + Average of [From training reaction 39 used for C_rad/H2/O;C/H/NdNd_Csrad] + Average of [From training reaction 38 used for C_rad/H2/Cs;C/H/NdNd_Csrad + From training reaction 40 used for C_rad/H2/Cd;C/H/NdNd_Csrad + From training reaction 39 used for C_rad/H2/O;C/H/NdNd_Csrad]]]] + Average of [Average of [Average of [From training reaction 49 used for C_rad/H/NonDeC;Cdpri_Csrad] + Average of [From training reaction 61 used for C_rad/H/NonDeC;O_Csrad] + Average of [From training reaction 9 used for C_rad/H/NonDeC;Cmethyl_Csrad] + Average of [Average of [From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 41 used for C_rad/H/NonDeC;C/H/NdNd_Csrad]]] + Average of [Average of [Average of [Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad] + Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]]]] + Average of [Average of [Average of [Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad]]] + Average of [Average of [Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad]] + Average of [Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad] + Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad]]]] + Average of [Average of [Average of [From training reaction 135 used for C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]] + Average of [Average of [From training reaction 22 used for C_rad/H/TwoDe;C/H2/Nd_Srad]]] + Average of [Average of [From training reaction 49 used for C_rad/H/NonDeC;Cdpri_Csrad] + Average of [From training reaction 49 used for C_rad/H/NonDeC;Cdpri_Csrad]] + Average of [Average of [From training reaction 61 used for C_rad/H/NonDeC;O_Csrad] + Average of [From training reaction 61 used for C_rad/H/NonDeC;O_Csrad]] + Average of [Average of [From training reaction 9 used for C_rad/H/NonDeC;Cmethyl_Csrad] + Average of [Average of [From training reaction 135 used for C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]] + Average of [From training reaction 9 used for C_rad/H/NonDeC;Cmethyl_Csrad + Average of [From training reaction 135 used for C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd] + Average of [From training reaction 135 used for C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]]] + Average of [Average of [Average of [From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad]] + Average of [Average of [Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad] + Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad]] + Average of [Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad] + Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad]]] + Average of [Average of [From training reaction 22 used for C_rad/H/TwoDe;C/H2/Nd_Srad]] + Average of [Average of [From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad] + Average of [Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad] + Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad] + Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad]] + Average of [From training reaction 22 used for C_rad/H/TwoDe;C/H2/Nd_Srad] + Average of [From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad + Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad] + From training reaction 22 used for C_rad/H/TwoDe;C/H2/Nd_Srad]]] + Average of [Average of [Average of [From training reaction 41 used for C_rad/H/NonDeC;C/H/NdNd_Csrad]] + Average of [Average of [From training reaction 41 used for C_rad/H/NonDeC;C/H/NdNd_Csrad] + Average of [From training reaction 41 used for C_rad/H/NonDeC;C/H/NdNd_Csrad]]]] + Average of [Average of [Average of [Average of [From training reaction 50 used for C_rad/Cs3;Cdpri_Csrad] + Average of [From training reaction 62 used for C_rad/Cs3;O_Csrad] + Average of [From training reaction 10 used for C_rad/Cs3;Cmethyl_Csrad] + Average of [Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad]]] + Average of [Average of [From training reaction 50 used for C_rad/Cs3;Cdpri_Csrad] + Average of [From training reaction 50 used for C_rad/Cs3;Cdpri_Csrad]] + Average of [Average of [From training reaction 62 used for C_rad/Cs3;O_Csrad] + Average of [From training reaction 62 used for C_rad/Cs3;O_Csrad]] + Average of [Average of [From training reaction 10 used for C_rad/Cs3;Cmethyl_Csrad] + Average of [From training reaction 10 used for C_rad/Cs3;Cmethyl_Csrad]] + Average of [Average of [Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad] + Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad]] + Average of [Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad] + Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad]]]] + Average of [Average of [Average of [From training reaction 50 used for C_rad/Cs3;Cdpri_Csrad] + Average of [From training reaction 50 used for C_rad/Cs3;Cdpri_Csrad]] + Average of [Average of [From training reaction 50 used for C_rad/Cs3;Cdpri_Csrad]]] + Average of [Average of [Average of [From training reaction 62 used for C_rad/Cs3;O_Csrad] + Average of [From training reaction 62 used for C_rad/Cs3;O_Csrad]] + Average of [Average of [From training reaction 62 used for C_rad/Cs3;O_Csrad]]] + Average of [Average of [Average of [From training reaction 10 used for C_rad/Cs3;Cmethyl_Csrad] + Average of [From training reaction 10 used for C_rad/Cs3;Cmethyl_Csrad]] + Average of [Average of [From training reaction 10 used for C_rad/Cs3;Cmethyl_Csrad]]] + Average of [Average of [Average of [Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad] + Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad] + Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad]]]] + Average of [Average of [Average of [Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad]] + Average of [Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad] + Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad]]] + Average of [Average of [Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad] + Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad]] + Average of [Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad]]]]] + Average of [Average of [Average of [From training reaction 47 used for C_rad/H2/Cs;Cdpri_Csrad] + Average of [From training reaction 48 used for C_rad/H2/Cd;Cdpri_Csrad] + Average of [From training reaction 47 used for C_rad/H2/Cs;Cdpri_Csrad + From training reaction 48 used for C_rad/H2/Cd;Cdpri_Csrad]] + Average of [Average of [From training reaction 49 used for C_rad/H/NonDeC;Cdpri_Csrad] + Average of [From training reaction 49 used for C_rad/H/NonDeC;Cdpri_Csrad]] + Average of [Average of [Average of [From training reaction 50 used for C_rad/Cs3;Cdpri_Csrad] + Average of [From training reaction 50 used for C_rad/Cs3;Cdpri_Csrad]] + Average of [Average of [From training reaction 50 used for C_rad/Cs3;Cdpri_Csrad]]] + Average of [Average of [From training reaction 47 used for C_rad/H2/Cs;Cdpri_Csrad + From training reaction 48 used for C_rad/H2/Cd;Cdpri_Csrad] + Average of [From training reaction 49 used for C_rad/H/NonDeC;Cdpri_Csrad] + Average of [Average of [From training reaction 50 used for C_rad/Cs3;Cdpri_Csrad]]]] + Average of [Average of [Average of [From training reaction 58 used for C_rad/H2/Cs;O_Csrad] + Average of [From training reaction 59 used for C_rad/H2/Cd;O_Csrad] + Average of [From training reaction 60 used for C_rad/H2/O;O_Csrad] + Average of [From training reaction 58 used for C_rad/H2/Cs;O_Csrad + From training reaction 59 used for C_rad/H2/Cd;O_Csrad + From training reaction 60 used for C_rad/H2/O;O_Csrad]] + Average of [Average of [From training reaction 61 used for C_rad/H/NonDeC;O_Csrad] + Average of [From training reaction 61 used for C_rad/H/NonDeC;O_Csrad]] + Average of [Average of [Average of [From training reaction 62 used for C_rad/Cs3;O_Csrad] + Average of [From training reaction 62 used for C_rad/Cs3;O_Csrad]] + Average of [Average of [From training reaction 62 used for C_rad/Cs3;O_Csrad]]] + Average of [Average of [From training reaction 58 used for C_rad/H2/Cs;O_Csrad + From training reaction 59 used for C_rad/H2/Cd;O_Csrad + From training reaction 60 used for C_rad/H2/O;O_Csrad] + Average of [From training reaction 61 used for C_rad/H/NonDeC;O_Csrad] + Average of [Average of [From training reaction 62 used for C_rad/Cs3;O_Csrad]]]] + Average of [Average of [Average of [From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad] + Average of [From training reaction 7 used for C_rad/H2/Cd;Cmethyl_Csrad] + Average of [From training reaction 8 used for C_rad/H2/O;Cmethyl_Csrad] + Average of [From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad + From training reaction 7 used for C_rad/H2/Cd;Cmethyl_Csrad + From training reaction 8 used for C_rad/H2/O;Cmethyl_Csrad]] + Average of [Average of [From training reaction 9 used for C_rad/H/NonDeC;Cmethyl_Csrad] + Average of [Average of [From training reaction 135 used for C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]] + Average of [From training reaction 9 used for C_rad/H/NonDeC;Cmethyl_Csrad + Average of [From training reaction 135 used for C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd] + Average of [From training reaction 135 used for C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]]] + Average of [Average of [Average of [From training reaction 10 used for C_rad/Cs3;Cmethyl_Csrad] + Average of [From training reaction 10 used for C_rad/Cs3;Cmethyl_Csrad]] + Average of [Average of [From training reaction 10 used for C_rad/Cs3;Cmethyl_Csrad]]] + Average of [Average of [From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad + From training reaction 7 used for C_rad/H2/Cd;Cmethyl_Csrad + From training reaction 8 used for C_rad/H2/O;Cmethyl_Csrad] + Average of [From training reaction 9 used for C_rad/H/NonDeC;Cmethyl_Csrad + Average of [From training reaction 135 used for C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd] + Average of [From training reaction 135 used for C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]] + Average of [Average of [From training reaction 10 used for C_rad/Cs3;Cmethyl_Csrad]] + Average of [Average of [From training reaction 135 used for C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]]]] + Average of [Average of [Average of [Average of [From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 25 used for C_rad/H2/O;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad] + Average of [From training reaction 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad] + Average of [From training reaction 25 used for C_rad/H2/O;C/H2/Nd_Csrad] + Average of [From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad + From training reaction 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad + From training reaction 25 used for C_rad/H2/O;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad]] + Average of [Average of [Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad] + Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad]] + Average of [Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad] + Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad]]] + Average of [Average of [From training reaction 22 used for C_rad/H/TwoDe;C/H2/Nd_Srad]] + Average of [Average of [From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad] + Average of [Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad] + Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad] + Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad]] + Average of [From training reaction 22 used for C_rad/H/TwoDe;C/H2/Nd_Srad] + Average of [From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad + Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad] + From training reaction 22 used for C_rad/H/TwoDe;C/H2/Nd_Srad]]] + Average of [Average of [Average of [Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad] + Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad] + Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad]]]] + Average of [Average of [Average of [From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad] + Average of [From training reaction 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad] + Average of [From training reaction 25 used for C_rad/H2/O;C/H2/Nd_Csrad] + Average of [From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad + From training reaction 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad + From training reaction 25 used for C_rad/H2/O;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad] + Average of [Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad] + Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad] + Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad]] + Average of [From training reaction 22 used for C_rad/H/TwoDe;C/H2/Nd_Srad] + Average of [From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad + Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad] + From training reaction 22 used for C_rad/H/TwoDe;C/H2/Nd_Srad]] + Average of [Average of [Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad] + Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad]]] + Average of [Average of [From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad + From training reaction 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad + From training reaction 25 used for C_rad/H2/O;C/H2/Nd_Csrad] + Average of [From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad + Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad] + From training reaction 22 used for C_rad/H/TwoDe;C/H2/Nd_Srad]]]] + Average of [Average of [Average of [Average of [From training reaction 38 used for C_rad/H2/Cs;C/H/NdNd_Csrad]] + Average of [Average of [From training reaction 40 used for C_rad/H2/Cd;C/H/NdNd_Csrad]] + Average of [Average of [From training reaction 39 used for C_rad/H2/O;C/H/NdNd_Csrad]] + Average of [Average of [From training reaction 38 used for C_rad/H2/Cs;C/H/NdNd_Csrad] + Average of [From training reaction 40 used for C_rad/H2/Cd;C/H/NdNd_Csrad] + Average of [From training reaction 39 used for C_rad/H2/O;C/H/NdNd_Csrad] + Average of [From training reaction 38 used for C_rad/H2/Cs;C/H/NdNd_Csrad + From training reaction 40 used for C_rad/H2/Cd;C/H/NdNd_Csrad + From training reaction 39 used for C_rad/H2/O;C/H/NdNd_Csrad]]] + Average of [Average of [Average of [From training reaction 41 used for C_rad/H/NonDeC;C/H/NdNd_Csrad]] + Average of [Average of [From training reaction 41 used for C_rad/H/NonDeC;C/H/NdNd_Csrad] + Average of [From training reaction 41 used for C_rad/H/NonDeC;C/H/NdNd_Csrad]]] + Average of [Average of [Average of [Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad]] + Average of [Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad] + Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad]]] + Average of [Average of [Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad] + Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad]] + Average of [Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad]]]] + Average of [Average of [Average of [From training reaction 38 used for C_rad/H2/Cs;C/H/NdNd_Csrad] + Average of [From training reaction 40 used for C_rad/H2/Cd;C/H/NdNd_Csrad] + Average of [From training reaction 39 used for C_rad/H2/O;C/H/NdNd_Csrad] + Average of [From training reaction 38 used for C_rad/H2/Cs;C/H/NdNd_Csrad + From training reaction 40 used for C_rad/H2/Cd;C/H/NdNd_Csrad + From training reaction 39 used for C_rad/H2/O;C/H/NdNd_Csrad]] + Average of [Average of [From training reaction 41 used for C_rad/H/NonDeC;C/H/NdNd_Csrad] + Average of [From training reaction 41 used for C_rad/H/NonDeC;C/H/NdNd_Csrad]] + Average of [Average of [Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad] + Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad]] + Average of [Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad]]] + Average of [Average of [From training reaction 38 used for C_rad/H2/Cs;C/H/NdNd_Csrad + From training reaction 40 used for C_rad/H2/Cd;C/H/NdNd_Csrad + From training reaction 39 used for C_rad/H2/O;C/H/NdNd_Csrad] + Average of [From training reaction 41 used for C_rad/H/NonDeC;C/H/NdNd_Csrad] + Average of [Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad]]]]]] Estimated using template [Cs_rad;XH_s_Rrad] for rate rule [C_methyl;COpri_Orad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -116.52
S298 (cal/mol*K) = -12.09
G298 (kcal/mol) = -112.92
! Template reaction: Disproportionation ! Average of [Average of [Average of [Average of [From training reaction 47 used for C_rad/H2/Cs;Cdpri_Csrad] + Average of [From training reaction 58 ! used for C_rad/H2/Cs;O_Csrad] + Average of [From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad] + Average of [Average of [From training ! reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 38 used for C_rad/H2/Cs;C/H/NdNd_Csrad]]] + Average ! of [Average of [From training reaction 48 used for C_rad/H2/Cd;Cdpri_Csrad] + Average of [From training reaction 59 used for C_rad/H2/Cd;O_Csrad] + ! Average of [From training reaction 7 used for C_rad/H2/Cd;Cmethyl_Csrad] + Average of [Average of [From training reaction 23 used for ! C_rad/H2/Cd;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 40 used for C_rad/H2/Cd;C/H/NdNd_Csrad]]] + Average of [Average of [From ! training reaction 60 used for C_rad/H2/O;O_Csrad] + Average of [From training reaction 8 used for C_rad/H2/O;Cmethyl_Csrad] + Average of [Average of ! [From training reaction 25 used for C_rad/H2/O;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 39 used for ! C_rad/H2/O;C/H/NdNd_Csrad]]] + Average of [Average of [From training reaction 47 used for C_rad/H2/Cs;Cdpri_Csrad] + Average of [From training ! reaction 48 used for C_rad/H2/Cd;Cdpri_Csrad] + Average of [From training reaction 47 used for C_rad/H2/Cs;Cdpri_Csrad + From training reaction 48 ! used for C_rad/H2/Cd;Cdpri_Csrad]] + Average of [Average of [From training reaction 58 used for C_rad/H2/Cs;O_Csrad] + Average of [From training ! reaction 59 used for C_rad/H2/Cd;O_Csrad] + Average of [From training reaction 60 used for C_rad/H2/O;O_Csrad] + Average of [From training reaction 58 ! used for C_rad/H2/Cs;O_Csrad + From training reaction 59 used for C_rad/H2/Cd;O_Csrad + From training reaction 60 used for C_rad/H2/O;O_Csrad]] + ! Average of [Average of [From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad] + Average of [From training reaction 7 used for ! C_rad/H2/Cd;Cmethyl_Csrad] + Average of [From training reaction 8 used for C_rad/H2/O;Cmethyl_Csrad] + Average of [From training reaction 6 used for ! C_rad/H2/Cs;Cmethyl_Csrad + From training reaction 7 used for C_rad/H2/Cd;Cmethyl_Csrad + From training reaction 8 used for C_rad/H2/O;Cmethyl_Csrad]] ! + Average of [Average of [Average of [From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction ! 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 25 used for C_rad/H2/O;C/H2/Nd_Csrad]] + Average of [Average ! of [From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad] + Average of [From training reaction 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad] + ! Average of [From training reaction 25 used for C_rad/H2/O;C/H2/Nd_Csrad] + Average of [From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad + ! From training reaction 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad + From training reaction 25 used for C_rad/H2/O;C/H2/Nd_Csrad]]] + Average of [Average of ! [Average of [From training reaction 38 used for C_rad/H2/Cs;C/H/NdNd_Csrad]] + Average of [Average of [From training reaction 40 used for ! C_rad/H2/Cd;C/H/NdNd_Csrad]] + Average of [Average of [From training reaction 39 used for C_rad/H2/O;C/H/NdNd_Csrad]] + Average of [Average of [From ! training reaction 38 used for C_rad/H2/Cs;C/H/NdNd_Csrad] + Average of [From training reaction 40 used for C_rad/H2/Cd;C/H/NdNd_Csrad] + Average of ! [From training reaction 39 used for C_rad/H2/O;C/H/NdNd_Csrad] + Average of [From training reaction 38 used for C_rad/H2/Cs;C/H/NdNd_Csrad + From ! training reaction 40 used for C_rad/H2/Cd;C/H/NdNd_Csrad + From training reaction 39 used for C_rad/H2/O;C/H/NdNd_Csrad]]]] + Average of [Average of ! [Average of [From training reaction 49 used for C_rad/H/NonDeC;Cdpri_Csrad] + Average of [From training reaction 61 used for C_rad/H/NonDeC;O_Csrad] + ! Average of [From training reaction 9 used for C_rad/H/NonDeC;Cmethyl_Csrad] + Average of [Average of [From training reaction 27 used for ! C_rad/H/NonDeC;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 41 used for C_rad/H/NonDeC;C/H/NdNd_Csrad]]] + Average of [Average of ! [Average of [Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [From training reaction ! 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad] + Average of [From ! training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]]]] + Average of [Average of [Average of [Average of [From training reaction 19 used for ! C_rad/H/OneDeC;C/H2/Nd_Srad]]] + Average of [Average of [Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad]] + Average of ! [Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad] + Average of [From training reaction 19 used for ! C_rad/H/OneDeC;C/H2/Nd_Srad]]]] + Average of [Average of [Average of [From training reaction 135 used for C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]] + Average ! of [Average of [From training reaction 22 used for C_rad/H/TwoDe;C/H2/Nd_Srad]]] + Average of [Average of [From training reaction 49 used for ! C_rad/H/NonDeC;Cdpri_Csrad] + Average of [From training reaction 49 used for C_rad/H/NonDeC;Cdpri_Csrad]] + Average of [Average of [From training ! reaction 61 used for C_rad/H/NonDeC;O_Csrad] + Average of [From training reaction 61 used for C_rad/H/NonDeC;O_Csrad]] + Average of [Average of [From ! training reaction 9 used for C_rad/H/NonDeC;Cmethyl_Csrad] + Average of [Average of [From training reaction 135 used for ! C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]] + Average of [From training reaction 9 used for C_rad/H/NonDeC;Cmethyl_Csrad + Average of [From training reaction ! 135 used for C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd] + Average of [From training reaction 135 used for C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]]] + Average of ! [Average of [Average of [From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad]] + Average of [Average of [Average of [From training ! reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad] + Average of ! [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [From training reaction 19 used for ! C_rad/H/OneDeC;C/H2/Nd_Srad]] + Average of [Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad] + Average of [From training ! reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad]]] + Average of [Average of [From training reaction 22 used for C_rad/H/TwoDe;C/H2/Nd_Srad]] + ! Average of [Average of [From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad] + Average of [Average of [From training reaction 69 used for ! C_rad/H/CsS;C/H2/Nd_Csrad] + Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [From training ! reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad] + Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad]] + Average of [From ! training reaction 22 used for C_rad/H/TwoDe;C/H2/Nd_Srad] + Average of [From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad + Average of ! [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 19 used for ! C_rad/H/OneDeC;C/H2/Nd_Srad] + From training reaction 22 used for C_rad/H/TwoDe;C/H2/Nd_Srad]]] + Average of [Average of [Average of [From training ! reaction 41 used for C_rad/H/NonDeC;C/H/NdNd_Csrad]] + Average of [Average of [From training reaction 41 used for C_rad/H/NonDeC;C/H/NdNd_Csrad] + ! Average of [From training reaction 41 used for C_rad/H/NonDeC;C/H/NdNd_Csrad]]]] + Average of [Average of [Average of [Average of [From training ! reaction 50 used for C_rad/Cs3;Cdpri_Csrad] + Average of [From training reaction 62 used for C_rad/Cs3;O_Csrad] + Average of [From training reaction ! 10 used for C_rad/Cs3;Cmethyl_Csrad] + Average of [Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad]] + Average of [Average of ! [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad]]] + Average of [Average of [From training reaction 50 used for C_rad/Cs3;Cdpri_Csrad] + ! Average of [From training reaction 50 used for C_rad/Cs3;Cdpri_Csrad]] + Average of [Average of [From training reaction 62 used for C_rad/Cs3;O_Csrad] ! + Average of [From training reaction 62 used for C_rad/Cs3;O_Csrad]] + Average of [Average of [From training reaction 10 used for ! C_rad/Cs3;Cmethyl_Csrad] + Average of [From training reaction 10 used for C_rad/Cs3;Cmethyl_Csrad]] + Average of [Average of [Average of [From ! training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad] + ! Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [From training reaction 42 used for ! C_rad/Cs3;C/H/NdNd_Csrad]] + Average of [Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad] + Average of [From training reaction ! 42 used for C_rad/Cs3;C/H/NdNd_Csrad]]]] + Average of [Average of [Average of [From training reaction 50 used for C_rad/Cs3;Cdpri_Csrad] + Average of ! [From training reaction 50 used for C_rad/Cs3;Cdpri_Csrad]] + Average of [Average of [From training reaction 50 used for C_rad/Cs3;Cdpri_Csrad]]] + ! Average of [Average of [Average of [From training reaction 62 used for C_rad/Cs3;O_Csrad] + Average of [From training reaction 62 used for ! C_rad/Cs3;O_Csrad]] + Average of [Average of [From training reaction 62 used for C_rad/Cs3;O_Csrad]]] + Average of [Average of [Average of [From ! training reaction 10 used for C_rad/Cs3;Cmethyl_Csrad] + Average of [From training reaction 10 used for C_rad/Cs3;Cmethyl_Csrad]] + Average of ! [Average of [From training reaction 10 used for C_rad/Cs3;Cmethyl_Csrad]]] + Average of [Average of [Average of [Average of [From training reaction 28 ! used for C_rad/Cs3;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad] + Average of [From training ! reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad] + ! Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 28 used for ! C_rad/Cs3;C/H2/Nd_Csrad]]]] + Average of [Average of [Average of [Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad]] + Average ! of [Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad] + Average of [From training reaction 42 used for ! C_rad/Cs3;C/H/NdNd_Csrad]]] + Average of [Average of [Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad] + Average of [From ! training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad]] + Average of [Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad]]]]] + ! Average of [Average of [Average of [From training reaction 47 used for C_rad/H2/Cs;Cdpri_Csrad] + Average of [From training reaction 48 used for ! C_rad/H2/Cd;Cdpri_Csrad] + Average of [From training reaction 47 used for C_rad/H2/Cs;Cdpri_Csrad + From training reaction 48 used for ! C_rad/H2/Cd;Cdpri_Csrad]] + Average of [Average of [From training reaction 49 used for C_rad/H/NonDeC;Cdpri_Csrad] + Average of [From training ! reaction 49 used for C_rad/H/NonDeC;Cdpri_Csrad]] + Average of [Average of [Average of [From training reaction 50 used for C_rad/Cs3;Cdpri_Csrad] + ! Average of [From training reaction 50 used for C_rad/Cs3;Cdpri_Csrad]] + Average of [Average of [From training reaction 50 used for ! C_rad/Cs3;Cdpri_Csrad]]] + Average of [Average of [From training reaction 47 used for C_rad/H2/Cs;Cdpri_Csrad + From training reaction 48 used for ! C_rad/H2/Cd;Cdpri_Csrad] + Average of [From training reaction 49 used for C_rad/H/NonDeC;Cdpri_Csrad] + Average of [Average of [From training reaction ! 50 used for C_rad/Cs3;Cdpri_Csrad]]]] + Average of [Average of [Average of [From training reaction 58 used for C_rad/H2/Cs;O_Csrad] + Average of [From ! training reaction 59 used for C_rad/H2/Cd;O_Csrad] + Average of [From training reaction 60 used for C_rad/H2/O;O_Csrad] + Average of [From training ! reaction 58 used for C_rad/H2/Cs;O_Csrad + From training reaction 59 used for C_rad/H2/Cd;O_Csrad + From training reaction 60 used for ! C_rad/H2/O;O_Csrad]] + Average of [Average of [From training reaction 61 used for C_rad/H/NonDeC;O_Csrad] + Average of [From training reaction 61 used ! for C_rad/H/NonDeC;O_Csrad]] + Average of [Average of [Average of [From training reaction 62 used for C_rad/Cs3;O_Csrad] + Average of [From training ! reaction 62 used for C_rad/Cs3;O_Csrad]] + Average of [Average of [From training reaction 62 used for C_rad/Cs3;O_Csrad]]] + Average of [Average of ! [From training reaction 58 used for C_rad/H2/Cs;O_Csrad + From training reaction 59 used for C_rad/H2/Cd;O_Csrad + From training reaction 60 used for ! C_rad/H2/O;O_Csrad] + Average of [From training reaction 61 used for C_rad/H/NonDeC;O_Csrad] + Average of [Average of [From training reaction 62 used ! for C_rad/Cs3;O_Csrad]]]] + Average of [Average of [Average of [From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad] + Average of [From ! training reaction 7 used for C_rad/H2/Cd;Cmethyl_Csrad] + Average of [From training reaction 8 used for C_rad/H2/O;Cmethyl_Csrad] + Average of [From ! training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad + From training reaction 7 used for C_rad/H2/Cd;Cmethyl_Csrad + From training reaction 8 used ! for C_rad/H2/O;Cmethyl_Csrad]] + Average of [Average of [From training reaction 9 used for C_rad/H/NonDeC;Cmethyl_Csrad] + Average of [Average of ! [From training reaction 135 used for C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]] + Average of [From training reaction 9 used for C_rad/H/NonDeC;Cmethyl_Csrad + ! Average of [From training reaction 135 used for C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd] + Average of [From training reaction 135 used for ! C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]]] + Average of [Average of [Average of [From training reaction 10 used for C_rad/Cs3;Cmethyl_Csrad] + Average of ! [From training reaction 10 used for C_rad/Cs3;Cmethyl_Csrad]] + Average of [Average of [From training reaction 10 used for C_rad/Cs3;Cmethyl_Csrad]]] ! + Average of [Average of [From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad + From training reaction 7 used for C_rad/H2/Cd;Cmethyl_Csrad + ! From training reaction 8 used for C_rad/H2/O;Cmethyl_Csrad] + Average of [From training reaction 9 used for C_rad/H/NonDeC;Cmethyl_Csrad + Average of ! [From training reaction 135 used for C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd] + Average of [From training reaction 135 used for ! C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]] + Average of [Average of [From training reaction 10 used for C_rad/Cs3;Cmethyl_Csrad]] + Average of [Average of ! [From training reaction 135 used for C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]]]] + Average of [Average of [Average of [Average of [From training reaction 21 ! used for C_rad/H2/Cs;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad]] + Average of [Average of ! [From training reaction 25 used for C_rad/H2/O;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad] ! + Average of [From training reaction 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad] + Average of [From training reaction 25 used for C_rad/H2/O;C/H2/Nd_Csrad] ! + Average of [From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad + From training reaction 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad + From ! training reaction 25 used for C_rad/H2/O;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [From training reaction 27 used for ! C_rad/H/NonDeC;C/H2/Nd_Csrad]] + Average of [Average of [Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of ! [Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad] + Average of [From training reaction 69 used for ! C_rad/H/CsS;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad]] + Average of ! [Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad] + Average of [From training reaction 19 used for ! C_rad/H/OneDeC;C/H2/Nd_Srad]]] + Average of [Average of [From training reaction 22 used for C_rad/H/TwoDe;C/H2/Nd_Srad]] + Average of [Average of ! [From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad] + Average of [Average of [From training reaction 69 used for ! C_rad/H/CsS;C/H2/Nd_Csrad] + Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [From training ! reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad] + Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad]] + Average of [From ! training reaction 22 used for C_rad/H/TwoDe;C/H2/Nd_Srad] + Average of [From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad + Average of ! [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 19 used for ! C_rad/H/OneDeC;C/H2/Nd_Srad] + From training reaction 22 used for C_rad/H/TwoDe;C/H2/Nd_Srad]]] + Average of [Average of [Average of [Average of [From ! training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad] + ! Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [From training reaction 28 used for ! C_rad/Cs3;C/H2/Nd_Csrad] + Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction ! 28 used for C_rad/Cs3;C/H2/Nd_Csrad]]]] + Average of [Average of [Average of [From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad] + Average ! of [From training reaction 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad] + Average of [From training reaction 25 used for C_rad/H2/O;C/H2/Nd_Csrad] + Average ! of [From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad + From training reaction 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad + From training ! reaction 25 used for C_rad/H2/O;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad] + Average ! of [Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad] + Average of [From training reaction 69 used for ! C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad] + Average of [From training ! reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad]] + Average of [From training reaction 22 used for C_rad/H/TwoDe;C/H2/Nd_Srad] + Average of [From ! training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad + Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of ! [Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad] + From training reaction 22 used for C_rad/H/TwoDe;C/H2/Nd_Srad]] + ! Average of [Average of [Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad] + Average of [From training reaction 28 used for ! C_rad/Cs3;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad]]] + Average of [Average of [From ! training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad + From training reaction 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad + From training reaction 25 ! used for C_rad/H2/O;C/H2/Nd_Csrad] + Average of [From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad + Average of [From training reaction ! 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad]]] + Average of [Average ! of [Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad] + From training reaction 22 used for C_rad/H/TwoDe;C/H2/Nd_Srad]]]] + ! Average of [Average of [Average of [Average of [From training reaction 38 used for C_rad/H2/Cs;C/H/NdNd_Csrad]] + Average of [Average of [From ! training reaction 40 used for C_rad/H2/Cd;C/H/NdNd_Csrad]] + Average of [Average of [From training reaction 39 used for C_rad/H2/O;C/H/NdNd_Csrad]] + ! Average of [Average of [From training reaction 38 used for C_rad/H2/Cs;C/H/NdNd_Csrad] + Average of [From training reaction 40 used for ! C_rad/H2/Cd;C/H/NdNd_Csrad] + Average of [From training reaction 39 used for C_rad/H2/O;C/H/NdNd_Csrad] + Average of [From training reaction 38 used ! for C_rad/H2/Cs;C/H/NdNd_Csrad + From training reaction 40 used for C_rad/H2/Cd;C/H/NdNd_Csrad + From training reaction 39 used for ! C_rad/H2/O;C/H/NdNd_Csrad]]] + Average of [Average of [Average of [From training reaction 41 used for C_rad/H/NonDeC;C/H/NdNd_Csrad]] + Average of ! [Average of [From training reaction 41 used for C_rad/H/NonDeC;C/H/NdNd_Csrad] + Average of [From training reaction 41 used for ! C_rad/H/NonDeC;C/H/NdNd_Csrad]]] + Average of [Average of [Average of [Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad]] + ! Average of [Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad] + Average of [From training reaction 42 used for ! C_rad/Cs3;C/H/NdNd_Csrad]]] + Average of [Average of [Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad] + Average of [From ! training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad]] + Average of [Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad]]]] + ! Average of [Average of [Average of [From training reaction 38 used for C_rad/H2/Cs;C/H/NdNd_Csrad] + Average of [From training reaction 40 used for ! C_rad/H2/Cd;C/H/NdNd_Csrad] + Average of [From training reaction 39 used for C_rad/H2/O;C/H/NdNd_Csrad] + Average of [From training reaction 38 used ! for C_rad/H2/Cs;C/H/NdNd_Csrad + From training reaction 40 used for C_rad/H2/Cd;C/H/NdNd_Csrad + From training reaction 39 used for ! C_rad/H2/O;C/H/NdNd_Csrad]] + Average of [Average of [From training reaction 41 used for C_rad/H/NonDeC;C/H/NdNd_Csrad] + Average of [From training ! reaction 41 used for C_rad/H/NonDeC;C/H/NdNd_Csrad]] + Average of [Average of [Average of [From training reaction 42 used for ! C_rad/Cs3;C/H/NdNd_Csrad] + Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad]] + Average of [Average of [From training reaction ! 42 used for C_rad/Cs3;C/H/NdNd_Csrad]]] + Average of [Average of [From training reaction 38 used for C_rad/H2/Cs;C/H/NdNd_Csrad + From training ! reaction 40 used for C_rad/H2/Cd;C/H/NdNd_Csrad + From training reaction 39 used for C_rad/H2/O;C/H/NdNd_Csrad] + Average of [From training reaction ! 41 used for C_rad/H/NonDeC;C/H/NdNd_Csrad] + Average of [Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad]]]]]] ! Estimated using template [Cs_rad;XH_s_Rrad] for rate rule [C_methyl;COpri_Orad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation CHO2(48)+CH3(9)=CO2(3)+CH4(1) 3.397145e+12 -0.157 1.146 DUPLICATE
99. OH(16) + CHO2(48) ⇔ H2O(4) + CO2(3) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+6.9+7.0
Arrhenius(A=(78682.3,'m^3/(mol*s)'), n=0.666667, Ea=(2.52435,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 52 used for O_pri_rad;Cdpri_Csrad] + Average of [From training reaction 65 used for O_pri_rad;O_Csrad + From training reaction 107 used for O_pri_rad;O_Nrad] + Average of [From training reaction 13 used for O_pri_rad;Cmethyl_Csrad + From training reaction 125 used for O_pri_rad;Cmethyl_Nrad] + Average of [Average of [From training reaction 33 used for O_pri_rad;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 44 used for O_pri_rad;C/H/NdNd_Csrad]] + Average of [Average of [Average of [Average of [From training reaction 129 used for O_pri_rad;N3s/H2_s_Cssrad] + From training reaction 100 used for O_pri_rad;N3s/H2_s_Orad + From training reaction 93 used for O_pri_rad;N3s/H2_s_Nrad]]]] Estimated using template [O_pri_rad;XH_s_Rrad] for rate rule [O_pri_rad;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -130.22
S298 (cal/mol*K) = -8.95
G298 (kcal/mol) = -127.55
! Template reaction: Disproportionation ! Average of [Average of [From training reaction 52 used for O_pri_rad;Cdpri_Csrad] + Average of [From training reaction 65 used for O_pri_rad;O_Csrad + ! From training reaction 107 used for O_pri_rad;O_Nrad] + Average of [From training reaction 13 used for O_pri_rad;Cmethyl_Csrad + From training ! reaction 125 used for O_pri_rad;Cmethyl_Nrad] + Average of [Average of [From training reaction 33 used for O_pri_rad;C/H2/Nd_Csrad]] + Average of ! [Average of [From training reaction 44 used for O_pri_rad;C/H/NdNd_Csrad]] + Average of [Average of [Average of [Average of [From training reaction ! 129 used for O_pri_rad;N3s/H2_s_Cssrad] + From training reaction 100 used for O_pri_rad;N3s/H2_s_Orad + From training reaction 93 used for ! O_pri_rad;N3s/H2_s_Nrad]]]] ! Estimated using template [O_pri_rad;XH_s_Rrad] for rate rule [O_pri_rad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation OH(16)+CHO2(48)=H2O(4)+CO2(3) 7.868228e+10 0.667 0.603 DUPLICATE
102. H(11) + CHO2(48) ⇔ H2(5) + CO2(3) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.7+6.8+6.9
Arrhenius(A=(115717,'m^3/(mol*s)'), n=0.55, Ea=(0.0976267,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 56 used for H_rad;O_Csrad + From training reaction 105 used for H_rad;O_Nrad] + Average of [From training reaction 4 used for H_rad;Cmethyl_Csrad + From training reaction 14 used for H_rad;Cmethyl_Orad + From training reaction 123 used for H_rad;Cmethyl_Nrad] + Average of [Average of [From training reaction 18 used for H_rad;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 36 used for H_rad;C/H/NdNd_Csrad]] + Average of [Average of [Average of [Average of [From training reaction 127 used for H_rad;N3s/H2_s_Cssrad] + From training reaction 98 used for H_rad;N3s/H2_s_Orad + From training reaction 91 used for H_rad;N3s/H2_s_Nrad]]]] Estimated using template [H_rad;XH_s_Rrad] for rate rule [H_rad;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -115.66
S298 (cal/mol*K) = -6.27
G298 (kcal/mol) = -113.80
! Template reaction: Disproportionation ! Average of [Average of [From training reaction 56 used for H_rad;O_Csrad + From training reaction 105 used for H_rad;O_Nrad] + Average of [From ! training reaction 4 used for H_rad;Cmethyl_Csrad + From training reaction 14 used for H_rad;Cmethyl_Orad + From training reaction 123 used for ! H_rad;Cmethyl_Nrad] + Average of [Average of [From training reaction 18 used for H_rad;C/H2/Nd_Csrad]] + Average of [Average of [From training ! reaction 36 used for H_rad;C/H/NdNd_Csrad]] + Average of [Average of [Average of [Average of [From training reaction 127 used for ! H_rad;N3s/H2_s_Cssrad] + From training reaction 98 used for H_rad;N3s/H2_s_Orad + From training reaction 91 used for H_rad;N3s/H2_s_Nrad]]]] ! Estimated using template [H_rad;XH_s_Rrad] for rate rule [H_rad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation H(11)+CHO2(48)=H2(5)+CO2(3) 1.157174e+11 0.550 0.023 DUPLICATE
107. CHO2(48) + C2H5(12) ⇔ CO2(3) + C2H6(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.9+6.0+6.0
Arrhenius(A=(2.30677e+06,'m^3/(mol*s)'), n=-0.07, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 47 used for C_rad/H2/Cs;Cdpri_Csrad] + Average of [From training reaction 58 used for C_rad/H2/Cs;O_Csrad] + Average of [From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad] + Average of [Average of [From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 38 used for C_rad/H2/Cs;C/H/NdNd_Csrad]]] Estimated using template [C_rad/H2/Cs;XH_s_Rrad] for rate rule [C_rad/H2/Cs;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -112.57
S298 (cal/mol*K) = -14.42
G298 (kcal/mol) = -108.27
! Template reaction: Disproportionation ! Average of [Average of [From training reaction 47 used for C_rad/H2/Cs;Cdpri_Csrad] + Average of [From training reaction 58 used for ! C_rad/H2/Cs;O_Csrad] + Average of [From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad] + Average of [Average of [From training reaction 21 ! used for C_rad/H2/Cs;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 38 used for C_rad/H2/Cs;C/H/NdNd_Csrad]]] ! Estimated using template [C_rad/H2/Cs;XH_s_Rrad] for rate rule [C_rad/H2/Cs;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(48)+C2H5(12)=CO2(3)+C2H6(7) 2.306766e+12 -0.070 1.200 DUPLICATE
113. HCO(14) + CHO2(48) ⇔ CO2(3) + CH2O(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Average of [Average of [From training reaction 64 used for CO_pri_rad;O_Csrad]] Estimated using template [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -99.88
S298 (cal/mol*K) = -10.06
G298 (kcal/mol) = -96.88
! Template reaction: Disproportionation ! Average of [Average of [From training reaction 64 used for CO_pri_rad;O_Csrad]] ! Estimated using template [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation HCO(14)+CHO2(48)=CO2(3)+CH2O(8) 1.810000e+14 0.000 0.000 DUPLICATE
129. H(11) + CO2(3) ⇔ CHO2(48) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.0+5.2+6.3+6.9
Arrhenius(A=(7699.21,'m^3/(mol*s)'), n=1.33054, Ea=(51.973,'kJ/mol'), T0=(1,'K'), comment="""Average of [From training reaction 188 used for Ck_O;HJ + From training reaction 2790 used for C=S_O;HJ] Estimated using template [Cdd_Od;HJ] for rate rule [CO2;HJ] Euclidian distance = 1.0 family: R_Addition_MultipleBond Ea raised from 47.9 to 52.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 11.46
S298 (cal/mol*K) = -17.34
G298 (kcal/mol) = 16.62
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(11), CHO2(48); CO2(3), CHO2(48); ! Average of [From training reaction 188 used for Ck_O;HJ + From training reaction 2790 used for C=S_O;HJ] ! Estimated using template [Cdd_Od;HJ] for rate rule [CO2;HJ] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond ! Ea raised from 47.9 to 52.0 kJ/mol to match endothermicity of reaction. H(11)+CO2(3)=CHO2(48) 7.699212e+09 1.331 12.422
496. CHO2(48) ⇔ HOCO(47) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.0+7.9+9.8+10.8
Arrhenius(A=(4.3e+14,'s^-1','+|-',2), n=-0.27, Ea=(113.972,'kJ/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(1800,'K'), comment="""Average of [Average of [Average of [From training reaction 348 used for R2H_S;O_rad_out;Cs_H_out_H/NonDeC]]] Estimated using template [R2H_S;O_rad_out;XH_out] for rate rule [R2H_S;O_rad_out;CO_H_out] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: intra_H_migration Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -55.11 kJ/mol""")
H298 (kcal/mol) = -13.44
S298 (cal/mol*K) = -0.90
G298 (kcal/mol) = -13.17
! Template reaction: intra_H_migration ! Flux pairs: CHO2(48), HOCO(47); ! Average of [Average of [Average of [From training reaction 348 used for R2H_S;O_rad_out;Cs_H_out_H/NonDeC]]] ! Estimated using template [R2H_S;O_rad_out;XH_out] for rate rule [R2H_S;O_rad_out;CO_H_out] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: intra_H_migration ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -55.11 kJ/mol CHO2(48)=HOCO(47) 4.300000e+14 -0.270 27.240
609. CHO2(48) + CH3(9) ⇔ CO2(3) + CH4(1) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.8+5.9+5.9
Arrhenius(A=(3.39715e+06,'m^3/(mol*s)'), n=-0.157081, Ea=(4.79603,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [Average of [Average of [From training reaction 47 used for C_rad/H2/Cs;Cdpri_Csrad] + Average of [From training reaction 58 used for C_rad/H2/Cs;O_Csrad] + Average of [From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad] + Average of [Average of [From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 38 used for C_rad/H2/Cs;C/H/NdNd_Csrad]]] + Average of [Average of [From training reaction 48 used for C_rad/H2/Cd;Cdpri_Csrad] + Average of [From training reaction 59 used for C_rad/H2/Cd;O_Csrad] + Average of [From training reaction 7 used for C_rad/H2/Cd;Cmethyl_Csrad] + Average of [Average of [From training reaction 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 40 used for C_rad/H2/Cd;C/H/NdNd_Csrad]]] + Average of [Average of [From training reaction 60 used for C_rad/H2/O;O_Csrad] + Average of [From training reaction 8 used for C_rad/H2/O;Cmethyl_Csrad] + Average of [Average of [From training reaction 25 used for C_rad/H2/O;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 39 used for C_rad/H2/O;C/H/NdNd_Csrad]]] + Average of [Average of [From training reaction 47 used for C_rad/H2/Cs;Cdpri_Csrad] + Average of [From training reaction 48 used for C_rad/H2/Cd;Cdpri_Csrad] + Average of [From training reaction 47 used for C_rad/H2/Cs;Cdpri_Csrad + From training reaction 48 used for C_rad/H2/Cd;Cdpri_Csrad]] + Average of [Average of [From training reaction 58 used for C_rad/H2/Cs;O_Csrad] + Average of [From training reaction 59 used for C_rad/H2/Cd;O_Csrad] + Average of [From training reaction 60 used for C_rad/H2/O;O_Csrad] + Average of [From training reaction 58 used for C_rad/H2/Cs;O_Csrad + From training reaction 59 used for C_rad/H2/Cd;O_Csrad + From training reaction 60 used for C_rad/H2/O;O_Csrad]] + Average of [Average of [From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad] + Average of [From training reaction 7 used for C_rad/H2/Cd;Cmethyl_Csrad] + Average of [From training reaction 8 used for C_rad/H2/O;Cmethyl_Csrad] + Average of [From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad + From training reaction 7 used for C_rad/H2/Cd;Cmethyl_Csrad + From training reaction 8 used for C_rad/H2/O;Cmethyl_Csrad]] + Average of [Average of [Average of [From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 25 used for C_rad/H2/O;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad] + Average of [From training reaction 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad] + Average of [From training reaction 25 used for C_rad/H2/O;C/H2/Nd_Csrad] + Average of [From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad + From training reaction 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad + From training reaction 25 used for C_rad/H2/O;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [From training reaction 38 used for C_rad/H2/Cs;C/H/NdNd_Csrad]] + Average of [Average of [From training reaction 40 used for C_rad/H2/Cd;C/H/NdNd_Csrad]] + Average of [Average of [From training reaction 39 used for C_rad/H2/O;C/H/NdNd_Csrad]] + Average of [Average of [From training reaction 38 used for C_rad/H2/Cs;C/H/NdNd_Csrad] + Average of [From training reaction 40 used for C_rad/H2/Cd;C/H/NdNd_Csrad] + Average of [From training reaction 39 used for C_rad/H2/O;C/H/NdNd_Csrad] + Average of [From training reaction 38 used for C_rad/H2/Cs;C/H/NdNd_Csrad + From training reaction 40 used for C_rad/H2/Cd;C/H/NdNd_Csrad + From training reaction 39 used for C_rad/H2/O;C/H/NdNd_Csrad]]]] + Average of [Average of [Average of [From training reaction 49 used for C_rad/H/NonDeC;Cdpri_Csrad] + Average of [From training reaction 61 used for C_rad/H/NonDeC;O_Csrad] + Average of [From training reaction 9 used for C_rad/H/NonDeC;Cmethyl_Csrad] + Average of [Average of [From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 41 used for C_rad/H/NonDeC;C/H/NdNd_Csrad]]] + Average of [Average of [Average of [Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad] + Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]]]] + Average of [Average of [Average of [Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad]]] + Average of [Average of [Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad]] + Average of [Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad] + Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad]]]] + Average of [Average of [Average of [From training reaction 135 used for C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]] + Average of [Average of [From training reaction 22 used for C_rad/H/TwoDe;C/H2/Nd_Srad]]] + Average of [Average of [From training reaction 49 used for C_rad/H/NonDeC;Cdpri_Csrad] + Average of [From training reaction 49 used for C_rad/H/NonDeC;Cdpri_Csrad]] + Average of [Average of [From training reaction 61 used for C_rad/H/NonDeC;O_Csrad] + Average of [From training reaction 61 used for C_rad/H/NonDeC;O_Csrad]] + Average of [Average of [From training reaction 9 used for C_rad/H/NonDeC;Cmethyl_Csrad] + Average of [Average of [From training reaction 135 used for C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]] + Average of [From training reaction 9 used for C_rad/H/NonDeC;Cmethyl_Csrad + Average of [From training reaction 135 used for C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd] + Average of [From training reaction 135 used for C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]]] + Average of [Average of [Average of [From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad]] + Average of [Average of [Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad] + Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad]] + Average of [Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad] + Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad]]] + Average of [Average of [From training reaction 22 used for C_rad/H/TwoDe;C/H2/Nd_Srad]] + Average of [Average of [From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad] + Average of [Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad] + Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad] + Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad]] + Average of [From training reaction 22 used for C_rad/H/TwoDe;C/H2/Nd_Srad] + Average of [From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad + Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad] + From training reaction 22 used for C_rad/H/TwoDe;C/H2/Nd_Srad]]] + Average of [Average of [Average of [From training reaction 41 used for C_rad/H/NonDeC;C/H/NdNd_Csrad]] + Average of [Average of [From training reaction 41 used for C_rad/H/NonDeC;C/H/NdNd_Csrad] + Average of [From training reaction 41 used for C_rad/H/NonDeC;C/H/NdNd_Csrad]]]] + Average of [Average of [Average of [Average of [From training reaction 50 used for C_rad/Cs3;Cdpri_Csrad] + Average of [From training reaction 62 used for C_rad/Cs3;O_Csrad] + Average of [From training reaction 10 used for C_rad/Cs3;Cmethyl_Csrad] + Average of [Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad]]] + Average of [Average of [From training reaction 50 used for C_rad/Cs3;Cdpri_Csrad] + Average of [From training reaction 50 used for C_rad/Cs3;Cdpri_Csrad]] + Average of [Average of [From training reaction 62 used for C_rad/Cs3;O_Csrad] + Average of [From training reaction 62 used for C_rad/Cs3;O_Csrad]] + Average of [Average of [From training reaction 10 used for C_rad/Cs3;Cmethyl_Csrad] + Average of [From training reaction 10 used for C_rad/Cs3;Cmethyl_Csrad]] + Average of [Average of [Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad] + Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad]] + Average of [Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad] + Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad]]]] + Average of [Average of [Average of [From training reaction 50 used for C_rad/Cs3;Cdpri_Csrad] + Average of [From training reaction 50 used for C_rad/Cs3;Cdpri_Csrad]] + Average of [Average of [From training reaction 50 used for C_rad/Cs3;Cdpri_Csrad]]] + Average of [Average of [Average of [From training reaction 62 used for C_rad/Cs3;O_Csrad] + Average of [From training reaction 62 used for C_rad/Cs3;O_Csrad]] + Average of [Average of [From training reaction 62 used for C_rad/Cs3;O_Csrad]]] + Average of [Average of [Average of [From training reaction 10 used for C_rad/Cs3;Cmethyl_Csrad] + Average of [From training reaction 10 used for C_rad/Cs3;Cmethyl_Csrad]] + Average of [Average of [From training reaction 10 used for C_rad/Cs3;Cmethyl_Csrad]]] + Average of [Average of [Average of [Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad] + Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad] + Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad]]]] + Average of [Average of [Average of [Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad]] + Average of [Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad] + Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad]]] + Average of [Average of [Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad] + Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad]] + Average of [Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad]]]]] + Average of [Average of [Average of [From training reaction 47 used for C_rad/H2/Cs;Cdpri_Csrad] + Average of [From training reaction 48 used for C_rad/H2/Cd;Cdpri_Csrad] + Average of [From training reaction 47 used for C_rad/H2/Cs;Cdpri_Csrad + From training reaction 48 used for C_rad/H2/Cd;Cdpri_Csrad]] + Average of [Average of [From training reaction 49 used for C_rad/H/NonDeC;Cdpri_Csrad] + Average of [From training reaction 49 used for C_rad/H/NonDeC;Cdpri_Csrad]] + Average of [Average of [Average of [From training reaction 50 used for C_rad/Cs3;Cdpri_Csrad] + Average of [From training reaction 50 used for C_rad/Cs3;Cdpri_Csrad]] + Average of [Average of [From training reaction 50 used for C_rad/Cs3;Cdpri_Csrad]]] + Average of [Average of [From training reaction 47 used for C_rad/H2/Cs;Cdpri_Csrad + From training reaction 48 used for C_rad/H2/Cd;Cdpri_Csrad] + Average of [From training reaction 49 used for C_rad/H/NonDeC;Cdpri_Csrad] + Average of [Average of [From training reaction 50 used for C_rad/Cs3;Cdpri_Csrad]]]] + Average of [Average of [Average of [From training reaction 58 used for C_rad/H2/Cs;O_Csrad] + Average of [From training reaction 59 used for C_rad/H2/Cd;O_Csrad] + Average of [From training reaction 60 used for C_rad/H2/O;O_Csrad] + Average of [From training reaction 58 used for C_rad/H2/Cs;O_Csrad + From training reaction 59 used for C_rad/H2/Cd;O_Csrad + From training reaction 60 used for C_rad/H2/O;O_Csrad]] + Average of [Average of [From training reaction 61 used for C_rad/H/NonDeC;O_Csrad] + Average of [From training reaction 61 used for C_rad/H/NonDeC;O_Csrad]] + Average of [Average of [Average of [From training reaction 62 used for C_rad/Cs3;O_Csrad] + Average of [From training reaction 62 used for C_rad/Cs3;O_Csrad]] + Average of [Average of [From training reaction 62 used for C_rad/Cs3;O_Csrad]]] + Average of [Average of [From training reaction 58 used for C_rad/H2/Cs;O_Csrad + From training reaction 59 used for C_rad/H2/Cd;O_Csrad + From training reaction 60 used for C_rad/H2/O;O_Csrad] + Average of [From training reaction 61 used for C_rad/H/NonDeC;O_Csrad] + Average of [Average of [From training reaction 62 used for C_rad/Cs3;O_Csrad]]]] + Average of [Average of [Average of [From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad] + Average of [From training reaction 7 used for C_rad/H2/Cd;Cmethyl_Csrad] + Average of [From training reaction 8 used for C_rad/H2/O;Cmethyl_Csrad] + Average of [From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad + From training reaction 7 used for C_rad/H2/Cd;Cmethyl_Csrad + From training reaction 8 used for C_rad/H2/O;Cmethyl_Csrad]] + Average of [Average of [From training reaction 9 used for C_rad/H/NonDeC;Cmethyl_Csrad] + Average of [Average of [From training reaction 135 used for C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]] + Average of [From training reaction 9 used for C_rad/H/NonDeC;Cmethyl_Csrad + Average of [From training reaction 135 used for C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd] + Average of [From training reaction 135 used for C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]]] + Average of [Average of [Average of [From training reaction 10 used for C_rad/Cs3;Cmethyl_Csrad] + Average of [From training reaction 10 used for C_rad/Cs3;Cmethyl_Csrad]] + Average of [Average of [From training reaction 10 used for C_rad/Cs3;Cmethyl_Csrad]]] + Average of [Average of [From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad + From training reaction 7 used for C_rad/H2/Cd;Cmethyl_Csrad + From training reaction 8 used for C_rad/H2/O;Cmethyl_Csrad] + Average of [From training reaction 9 used for C_rad/H/NonDeC;Cmethyl_Csrad + Average of [From training reaction 135 used for C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd] + Average of [From training reaction 135 used for C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]] + Average of [Average of [From training reaction 10 used for C_rad/Cs3;Cmethyl_Csrad]] + Average of [Average of [From training reaction 135 used for C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]]]] + Average of [Average of [Average of [Average of [From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 25 used for C_rad/H2/O;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad] + Average of [From training reaction 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad] + Average of [From training reaction 25 used for C_rad/H2/O;C/H2/Nd_Csrad] + Average of [From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad + From training reaction 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad + From training reaction 25 used for C_rad/H2/O;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad]] + Average of [Average of [Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad] + Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad]] + Average of [Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad] + Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad]]] + Average of [Average of [From training reaction 22 used for C_rad/H/TwoDe;C/H2/Nd_Srad]] + Average of [Average of [From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad] + Average of [Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad] + Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad] + Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad]] + Average of [From training reaction 22 used for C_rad/H/TwoDe;C/H2/Nd_Srad] + Average of [From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad + Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad] + From training reaction 22 used for C_rad/H/TwoDe;C/H2/Nd_Srad]]] + Average of [Average of [Average of [Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad] + Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad] + Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad]]]] + Average of [Average of [Average of [From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad] + Average of [From training reaction 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad] + Average of [From training reaction 25 used for C_rad/H2/O;C/H2/Nd_Csrad] + Average of [From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad + From training reaction 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad + From training reaction 25 used for C_rad/H2/O;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad] + Average of [Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad] + Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad] + Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad]] + Average of [From training reaction 22 used for C_rad/H/TwoDe;C/H2/Nd_Srad] + Average of [From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad + Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad] + From training reaction 22 used for C_rad/H/TwoDe;C/H2/Nd_Srad]] + Average of [Average of [Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad] + Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad]]] + Average of [Average of [From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad + From training reaction 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad + From training reaction 25 used for C_rad/H2/O;C/H2/Nd_Csrad] + Average of [From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad + Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad] + From training reaction 22 used for C_rad/H/TwoDe;C/H2/Nd_Srad]]]] + Average of [Average of [Average of [Average of [From training reaction 38 used for C_rad/H2/Cs;C/H/NdNd_Csrad]] + Average of [Average of [From training reaction 40 used for C_rad/H2/Cd;C/H/NdNd_Csrad]] + Average of [Average of [From training reaction 39 used for C_rad/H2/O;C/H/NdNd_Csrad]] + Average of [Average of [From training reaction 38 used for C_rad/H2/Cs;C/H/NdNd_Csrad] + Average of [From training reaction 40 used for C_rad/H2/Cd;C/H/NdNd_Csrad] + Average of [From training reaction 39 used for C_rad/H2/O;C/H/NdNd_Csrad] + Average of [From training reaction 38 used for C_rad/H2/Cs;C/H/NdNd_Csrad + From training reaction 40 used for C_rad/H2/Cd;C/H/NdNd_Csrad + From training reaction 39 used for C_rad/H2/O;C/H/NdNd_Csrad]]] + Average of [Average of [Average of [From training reaction 41 used for C_rad/H/NonDeC;C/H/NdNd_Csrad]] + Average of [Average of [From training reaction 41 used for C_rad/H/NonDeC;C/H/NdNd_Csrad] + Average of [From training reaction 41 used for C_rad/H/NonDeC;C/H/NdNd_Csrad]]] + Average of [Average of [Average of [Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad]] + Average of [Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad] + Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad]]] + Average of [Average of [Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad] + Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad]] + Average of [Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad]]]] + Average of [Average of [Average of [From training reaction 38 used for C_rad/H2/Cs;C/H/NdNd_Csrad] + Average of [From training reaction 40 used for C_rad/H2/Cd;C/H/NdNd_Csrad] + Average of [From training reaction 39 used for C_rad/H2/O;C/H/NdNd_Csrad] + Average of [From training reaction 38 used for C_rad/H2/Cs;C/H/NdNd_Csrad + From training reaction 40 used for C_rad/H2/Cd;C/H/NdNd_Csrad + From training reaction 39 used for C_rad/H2/O;C/H/NdNd_Csrad]] + Average of [Average of [From training reaction 41 used for C_rad/H/NonDeC;C/H/NdNd_Csrad] + Average of [From training reaction 41 used for C_rad/H/NonDeC;C/H/NdNd_Csrad]] + Average of [Average of [Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad] + Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad]] + Average of [Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad]]] + Average of [Average of [From training reaction 38 used for C_rad/H2/Cs;C/H/NdNd_Csrad + From training reaction 40 used for C_rad/H2/Cd;C/H/NdNd_Csrad + From training reaction 39 used for C_rad/H2/O;C/H/NdNd_Csrad] + Average of [From training reaction 41 used for C_rad/H/NonDeC;C/H/NdNd_Csrad] + Average of [Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad]]]]]] Estimated using template [Cs_rad;XH_s_Rrad] for rate rule [C_methyl;COpri_Orad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -116.52
S298 (cal/mol*K) = -12.09
G298 (kcal/mol) = -112.92
! Template reaction: Disproportionation ! Flux pairs: CHO2(48), CO2(3); CH3(9), CH4(1); ! Average of [Average of [Average of [Average of [From training reaction 47 used for C_rad/H2/Cs;Cdpri_Csrad] + Average of [From training reaction 58 ! used for C_rad/H2/Cs;O_Csrad] + Average of [From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad] + Average of [Average of [From training ! reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 38 used for C_rad/H2/Cs;C/H/NdNd_Csrad]]] + Average ! of [Average of [From training reaction 48 used for C_rad/H2/Cd;Cdpri_Csrad] + Average of [From training reaction 59 used for C_rad/H2/Cd;O_Csrad] + ! Average of [From training reaction 7 used for C_rad/H2/Cd;Cmethyl_Csrad] + Average of [Average of [From training reaction 23 used for ! C_rad/H2/Cd;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 40 used for C_rad/H2/Cd;C/H/NdNd_Csrad]]] + Average of [Average of [From ! training reaction 60 used for C_rad/H2/O;O_Csrad] + Average of [From training reaction 8 used for C_rad/H2/O;Cmethyl_Csrad] + Average of [Average of ! [From training reaction 25 used for C_rad/H2/O;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 39 used for ! C_rad/H2/O;C/H/NdNd_Csrad]]] + Average of [Average of [From training reaction 47 used for C_rad/H2/Cs;Cdpri_Csrad] + Average of [From training ! reaction 48 used for C_rad/H2/Cd;Cdpri_Csrad] + Average of [From training reaction 47 used for C_rad/H2/Cs;Cdpri_Csrad + From training reaction 48 ! used for C_rad/H2/Cd;Cdpri_Csrad]] + Average of [Average of [From training reaction 58 used for C_rad/H2/Cs;O_Csrad] + Average of [From training ! reaction 59 used for C_rad/H2/Cd;O_Csrad] + Average of [From training reaction 60 used for C_rad/H2/O;O_Csrad] + Average of [From training reaction 58 ! used for C_rad/H2/Cs;O_Csrad + From training reaction 59 used for C_rad/H2/Cd;O_Csrad + From training reaction 60 used for C_rad/H2/O;O_Csrad]] + ! Average of [Average of [From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad] + Average of [From training reaction 7 used for ! C_rad/H2/Cd;Cmethyl_Csrad] + Average of [From training reaction 8 used for C_rad/H2/O;Cmethyl_Csrad] + Average of [From training reaction 6 used for ! C_rad/H2/Cs;Cmethyl_Csrad + From training reaction 7 used for C_rad/H2/Cd;Cmethyl_Csrad + From training reaction 8 used for C_rad/H2/O;Cmethyl_Csrad]] ! + Average of [Average of [Average of [From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction ! 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 25 used for C_rad/H2/O;C/H2/Nd_Csrad]] + Average of [Average ! of [From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad] + Average of [From training reaction 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad] + ! Average of [From training reaction 25 used for C_rad/H2/O;C/H2/Nd_Csrad] + Average of [From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad + ! From training reaction 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad + From training reaction 25 used for C_rad/H2/O;C/H2/Nd_Csrad]]] + Average of [Average of ! [Average of [From training reaction 38 used for C_rad/H2/Cs;C/H/NdNd_Csrad]] + Average of [Average of [From training reaction 40 used for ! C_rad/H2/Cd;C/H/NdNd_Csrad]] + Average of [Average of [From training reaction 39 used for C_rad/H2/O;C/H/NdNd_Csrad]] + Average of [Average of [From ! training reaction 38 used for C_rad/H2/Cs;C/H/NdNd_Csrad] + Average of [From training reaction 40 used for C_rad/H2/Cd;C/H/NdNd_Csrad] + Average of ! [From training reaction 39 used for C_rad/H2/O;C/H/NdNd_Csrad] + Average of [From training reaction 38 used for C_rad/H2/Cs;C/H/NdNd_Csrad + From ! training reaction 40 used for C_rad/H2/Cd;C/H/NdNd_Csrad + From training reaction 39 used for C_rad/H2/O;C/H/NdNd_Csrad]]]] + Average of [Average of ! [Average of [From training reaction 49 used for C_rad/H/NonDeC;Cdpri_Csrad] + Average of [From training reaction 61 used for C_rad/H/NonDeC;O_Csrad] + ! Average of [From training reaction 9 used for C_rad/H/NonDeC;Cmethyl_Csrad] + Average of [Average of [From training reaction 27 used for ! C_rad/H/NonDeC;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 41 used for C_rad/H/NonDeC;C/H/NdNd_Csrad]]] + Average of [Average of ! [Average of [Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [From training reaction ! 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad] + Average of [From ! training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]]]] + Average of [Average of [Average of [Average of [From training reaction 19 used for ! C_rad/H/OneDeC;C/H2/Nd_Srad]]] + Average of [Average of [Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad]] + Average of ! [Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad] + Average of [From training reaction 19 used for ! C_rad/H/OneDeC;C/H2/Nd_Srad]]]] + Average of [Average of [Average of [From training reaction 135 used for C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]] + Average ! of [Average of [From training reaction 22 used for C_rad/H/TwoDe;C/H2/Nd_Srad]]] + Average of [Average of [From training reaction 49 used for ! C_rad/H/NonDeC;Cdpri_Csrad] + Average of [From training reaction 49 used for C_rad/H/NonDeC;Cdpri_Csrad]] + Average of [Average of [From training ! reaction 61 used for C_rad/H/NonDeC;O_Csrad] + Average of [From training reaction 61 used for C_rad/H/NonDeC;O_Csrad]] + Average of [Average of [From ! training reaction 9 used for C_rad/H/NonDeC;Cmethyl_Csrad] + Average of [Average of [From training reaction 135 used for ! C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]] + Average of [From training reaction 9 used for C_rad/H/NonDeC;Cmethyl_Csrad + Average of [From training reaction ! 135 used for C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd] + Average of [From training reaction 135 used for C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]]] + Average of ! [Average of [Average of [From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad]] + Average of [Average of [Average of [From training ! reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad] + Average of ! [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [From training reaction 19 used for ! C_rad/H/OneDeC;C/H2/Nd_Srad]] + Average of [Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad] + Average of [From training ! reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad]]] + Average of [Average of [From training reaction 22 used for C_rad/H/TwoDe;C/H2/Nd_Srad]] + ! Average of [Average of [From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad] + Average of [Average of [From training reaction 69 used for ! C_rad/H/CsS;C/H2/Nd_Csrad] + Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [From training ! reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad] + Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad]] + Average of [From ! training reaction 22 used for C_rad/H/TwoDe;C/H2/Nd_Srad] + Average of [From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad + Average of ! [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 19 used for ! C_rad/H/OneDeC;C/H2/Nd_Srad] + From training reaction 22 used for C_rad/H/TwoDe;C/H2/Nd_Srad]]] + Average of [Average of [Average of [From training ! reaction 41 used for C_rad/H/NonDeC;C/H/NdNd_Csrad]] + Average of [Average of [From training reaction 41 used for C_rad/H/NonDeC;C/H/NdNd_Csrad] + ! Average of [From training reaction 41 used for C_rad/H/NonDeC;C/H/NdNd_Csrad]]]] + Average of [Average of [Average of [Average of [From training ! reaction 50 used for C_rad/Cs3;Cdpri_Csrad] + Average of [From training reaction 62 used for C_rad/Cs3;O_Csrad] + Average of [From training reaction ! 10 used for C_rad/Cs3;Cmethyl_Csrad] + Average of [Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad]] + Average of [Average of ! [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad]]] + Average of [Average of [From training reaction 50 used for C_rad/Cs3;Cdpri_Csrad] + ! Average of [From training reaction 50 used for C_rad/Cs3;Cdpri_Csrad]] + Average of [Average of [From training reaction 62 used for C_rad/Cs3;O_Csrad] ! + Average of [From training reaction 62 used for C_rad/Cs3;O_Csrad]] + Average of [Average of [From training reaction 10 used for ! C_rad/Cs3;Cmethyl_Csrad] + Average of [From training reaction 10 used for C_rad/Cs3;Cmethyl_Csrad]] + Average of [Average of [Average of [From ! training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad] + ! Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [From training reaction 42 used for ! C_rad/Cs3;C/H/NdNd_Csrad]] + Average of [Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad] + Average of [From training reaction ! 42 used for C_rad/Cs3;C/H/NdNd_Csrad]]]] + Average of [Average of [Average of [From training reaction 50 used for C_rad/Cs3;Cdpri_Csrad] + Average of ! [From training reaction 50 used for C_rad/Cs3;Cdpri_Csrad]] + Average of [Average of [From training reaction 50 used for C_rad/Cs3;Cdpri_Csrad]]] + ! Average of [Average of [Average of [From training reaction 62 used for C_rad/Cs3;O_Csrad] + Average of [From training reaction 62 used for ! C_rad/Cs3;O_Csrad]] + Average of [Average of [From training reaction 62 used for C_rad/Cs3;O_Csrad]]] + Average of [Average of [Average of [From ! training reaction 10 used for C_rad/Cs3;Cmethyl_Csrad] + Average of [From training reaction 10 used for C_rad/Cs3;Cmethyl_Csrad]] + Average of ! [Average of [From training reaction 10 used for C_rad/Cs3;Cmethyl_Csrad]]] + Average of [Average of [Average of [Average of [From training reaction 28 ! used for C_rad/Cs3;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad] + Average of [From training ! reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad] + ! Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 28 used for ! C_rad/Cs3;C/H2/Nd_Csrad]]]] + Average of [Average of [Average of [Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad]] + Average ! of [Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad] + Average of [From training reaction 42 used for ! C_rad/Cs3;C/H/NdNd_Csrad]]] + Average of [Average of [Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad] + Average of [From ! training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad]] + Average of [Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad]]]]] + ! Average of [Average of [Average of [From training reaction 47 used for C_rad/H2/Cs;Cdpri_Csrad] + Average of [From training reaction 48 used for ! C_rad/H2/Cd;Cdpri_Csrad] + Average of [From training reaction 47 used for C_rad/H2/Cs;Cdpri_Csrad + From training reaction 48 used for ! C_rad/H2/Cd;Cdpri_Csrad]] + Average of [Average of [From training reaction 49 used for C_rad/H/NonDeC;Cdpri_Csrad] + Average of [From training ! reaction 49 used for C_rad/H/NonDeC;Cdpri_Csrad]] + Average of [Average of [Average of [From training reaction 50 used for C_rad/Cs3;Cdpri_Csrad] + ! Average of [From training reaction 50 used for C_rad/Cs3;Cdpri_Csrad]] + Average of [Average of [From training reaction 50 used for ! C_rad/Cs3;Cdpri_Csrad]]] + Average of [Average of [From training reaction 47 used for C_rad/H2/Cs;Cdpri_Csrad + From training reaction 48 used for ! C_rad/H2/Cd;Cdpri_Csrad] + Average of [From training reaction 49 used for C_rad/H/NonDeC;Cdpri_Csrad] + Average of [Average of [From training reaction ! 50 used for C_rad/Cs3;Cdpri_Csrad]]]] + Average of [Average of [Average of [From training reaction 58 used for C_rad/H2/Cs;O_Csrad] + Average of [From ! training reaction 59 used for C_rad/H2/Cd;O_Csrad] + Average of [From training reaction 60 used for C_rad/H2/O;O_Csrad] + Average of [From training ! reaction 58 used for C_rad/H2/Cs;O_Csrad + From training reaction 59 used for C_rad/H2/Cd;O_Csrad + From training reaction 60 used for ! C_rad/H2/O;O_Csrad]] + Average of [Average of [From training reaction 61 used for C_rad/H/NonDeC;O_Csrad] + Average of [From training reaction 61 used ! for C_rad/H/NonDeC;O_Csrad]] + Average of [Average of [Average of [From training reaction 62 used for C_rad/Cs3;O_Csrad] + Average of [From training ! reaction 62 used for C_rad/Cs3;O_Csrad]] + Average of [Average of [From training reaction 62 used for C_rad/Cs3;O_Csrad]]] + Average of [Average of ! [From training reaction 58 used for C_rad/H2/Cs;O_Csrad + From training reaction 59 used for C_rad/H2/Cd;O_Csrad + From training reaction 60 used for ! C_rad/H2/O;O_Csrad] + Average of [From training reaction 61 used for C_rad/H/NonDeC;O_Csrad] + Average of [Average of [From training reaction 62 used ! for C_rad/Cs3;O_Csrad]]]] + Average of [Average of [Average of [From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad] + Average of [From ! training reaction 7 used for C_rad/H2/Cd;Cmethyl_Csrad] + Average of [From training reaction 8 used for C_rad/H2/O;Cmethyl_Csrad] + Average of [From ! training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad + From training reaction 7 used for C_rad/H2/Cd;Cmethyl_Csrad + From training reaction 8 used ! for C_rad/H2/O;Cmethyl_Csrad]] + Average of [Average of [From training reaction 9 used for C_rad/H/NonDeC;Cmethyl_Csrad] + Average of [Average of ! [From training reaction 135 used for C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]] + Average of [From training reaction 9 used for C_rad/H/NonDeC;Cmethyl_Csrad + ! Average of [From training reaction 135 used for C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd] + Average of [From training reaction 135 used for ! C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]]] + Average of [Average of [Average of [From training reaction 10 used for C_rad/Cs3;Cmethyl_Csrad] + Average of ! [From training reaction 10 used for C_rad/Cs3;Cmethyl_Csrad]] + Average of [Average of [From training reaction 10 used for C_rad/Cs3;Cmethyl_Csrad]]] ! + Average of [Average of [From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad + From training reaction 7 used for C_rad/H2/Cd;Cmethyl_Csrad + ! From training reaction 8 used for C_rad/H2/O;Cmethyl_Csrad] + Average of [From training reaction 9 used for C_rad/H/NonDeC;Cmethyl_Csrad + Average of ! [From training reaction 135 used for C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd] + Average of [From training reaction 135 used for ! C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]] + Average of [Average of [From training reaction 10 used for C_rad/Cs3;Cmethyl_Csrad]] + Average of [Average of ! [From training reaction 135 used for C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]]]] + Average of [Average of [Average of [Average of [From training reaction 21 ! used for C_rad/H2/Cs;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad]] + Average of [Average of ! [From training reaction 25 used for C_rad/H2/O;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad] ! + Average of [From training reaction 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad] + Average of [From training reaction 25 used for C_rad/H2/O;C/H2/Nd_Csrad] ! + Average of [From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad + From training reaction 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad + From ! training reaction 25 used for C_rad/H2/O;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [From training reaction 27 used for ! C_rad/H/NonDeC;C/H2/Nd_Csrad]] + Average of [Average of [Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of ! [Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad] + Average of [From training reaction 69 used for ! C_rad/H/CsS;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad]] + Average of ! [Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad] + Average of [From training reaction 19 used for ! C_rad/H/OneDeC;C/H2/Nd_Srad]]] + Average of [Average of [From training reaction 22 used for C_rad/H/TwoDe;C/H2/Nd_Srad]] + Average of [Average of ! [From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad] + Average of [Average of [From training reaction 69 used for ! C_rad/H/CsS;C/H2/Nd_Csrad] + Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [From training ! reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad] + Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad]] + Average of [From ! training reaction 22 used for C_rad/H/TwoDe;C/H2/Nd_Srad] + Average of [From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad + Average of ! [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 19 used for ! C_rad/H/OneDeC;C/H2/Nd_Srad] + From training reaction 22 used for C_rad/H/TwoDe;C/H2/Nd_Srad]]] + Average of [Average of [Average of [Average of [From ! training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad] + ! Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [From training reaction 28 used for ! C_rad/Cs3;C/H2/Nd_Csrad] + Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction ! 28 used for C_rad/Cs3;C/H2/Nd_Csrad]]]] + Average of [Average of [Average of [From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad] + Average ! of [From training reaction 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad] + Average of [From training reaction 25 used for C_rad/H2/O;C/H2/Nd_Csrad] + Average ! of [From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad + From training reaction 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad + From training ! reaction 25 used for C_rad/H2/O;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad] + Average ! of [Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad] + Average of [From training reaction 69 used for ! C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad] + Average of [From training ! reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad]] + Average of [From training reaction 22 used for C_rad/H/TwoDe;C/H2/Nd_Srad] + Average of [From ! training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad + Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of ! [Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad] + From training reaction 22 used for C_rad/H/TwoDe;C/H2/Nd_Srad]] + ! Average of [Average of [Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad] + Average of [From training reaction 28 used for ! C_rad/Cs3;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad]]] + Average of [Average of [From ! training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad + From training reaction 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad + From training reaction 25 ! used for C_rad/H2/O;C/H2/Nd_Csrad] + Average of [From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad + Average of [From training reaction ! 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad]]] + Average of [Average ! of [Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad] + From training reaction 22 used for C_rad/H/TwoDe;C/H2/Nd_Srad]]]] + ! Average of [Average of [Average of [Average of [From training reaction 38 used for C_rad/H2/Cs;C/H/NdNd_Csrad]] + Average of [Average of [From ! training reaction 40 used for C_rad/H2/Cd;C/H/NdNd_Csrad]] + Average of [Average of [From training reaction 39 used for C_rad/H2/O;C/H/NdNd_Csrad]] + ! Average of [Average of [From training reaction 38 used for C_rad/H2/Cs;C/H/NdNd_Csrad] + Average of [From training reaction 40 used for ! C_rad/H2/Cd;C/H/NdNd_Csrad] + Average of [From training reaction 39 used for C_rad/H2/O;C/H/NdNd_Csrad] + Average of [From training reaction 38 used ! for C_rad/H2/Cs;C/H/NdNd_Csrad + From training reaction 40 used for C_rad/H2/Cd;C/H/NdNd_Csrad + From training reaction 39 used for ! C_rad/H2/O;C/H/NdNd_Csrad]]] + Average of [Average of [Average of [From training reaction 41 used for C_rad/H/NonDeC;C/H/NdNd_Csrad]] + Average of ! [Average of [From training reaction 41 used for C_rad/H/NonDeC;C/H/NdNd_Csrad] + Average of [From training reaction 41 used for ! C_rad/H/NonDeC;C/H/NdNd_Csrad]]] + Average of [Average of [Average of [Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad]] + ! Average of [Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad] + Average of [From training reaction 42 used for ! C_rad/Cs3;C/H/NdNd_Csrad]]] + Average of [Average of [Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad] + Average of [From ! training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad]] + Average of [Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad]]]] + ! Average of [Average of [Average of [From training reaction 38 used for C_rad/H2/Cs;C/H/NdNd_Csrad] + Average of [From training reaction 40 used for ! C_rad/H2/Cd;C/H/NdNd_Csrad] + Average of [From training reaction 39 used for C_rad/H2/O;C/H/NdNd_Csrad] + Average of [From training reaction 38 used ! for C_rad/H2/Cs;C/H/NdNd_Csrad + From training reaction 40 used for C_rad/H2/Cd;C/H/NdNd_Csrad + From training reaction 39 used for ! C_rad/H2/O;C/H/NdNd_Csrad]] + Average of [Average of [From training reaction 41 used for C_rad/H/NonDeC;C/H/NdNd_Csrad] + Average of [From training ! reaction 41 used for C_rad/H/NonDeC;C/H/NdNd_Csrad]] + Average of [Average of [Average of [From training reaction 42 used for ! C_rad/Cs3;C/H/NdNd_Csrad] + Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad]] + Average of [Average of [From training reaction ! 42 used for C_rad/Cs3;C/H/NdNd_Csrad]]] + Average of [Average of [From training reaction 38 used for C_rad/H2/Cs;C/H/NdNd_Csrad + From training ! reaction 40 used for C_rad/H2/Cd;C/H/NdNd_Csrad + From training reaction 39 used for C_rad/H2/O;C/H/NdNd_Csrad] + Average of [From training reaction ! 41 used for C_rad/H/NonDeC;C/H/NdNd_Csrad] + Average of [Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad]]]]]] ! Estimated using template [Cs_rad;XH_s_Rrad] for rate rule [C_methyl;COpri_Orad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation CHO2(48)+CH3(9)=CO2(3)+CH4(1) 3.397145e+12 -0.157 1.146 DUPLICATE
622. H(11) + CHO2(48) ⇔ H2(5) + CO2(3) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.7+6.8+6.9
Arrhenius(A=(115717,'m^3/(mol*s)'), n=0.55, Ea=(0.0976267,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 56 used for H_rad;O_Csrad + From training reaction 105 used for H_rad;O_Nrad] + Average of [From training reaction 4 used for H_rad;Cmethyl_Csrad + From training reaction 14 used for H_rad;Cmethyl_Orad + From training reaction 123 used for H_rad;Cmethyl_Nrad] + Average of [Average of [From training reaction 18 used for H_rad;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 36 used for H_rad;C/H/NdNd_Csrad]] + Average of [Average of [Average of [Average of [From training reaction 127 used for H_rad;N3s/H2_s_Cssrad] + From training reaction 98 used for H_rad;N3s/H2_s_Orad + From training reaction 91 used for H_rad;N3s/H2_s_Nrad]]]] Estimated using template [H_rad;XH_s_Rrad] for rate rule [H_rad;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -115.66
S298 (cal/mol*K) = -6.27
G298 (kcal/mol) = -113.80
! Template reaction: Disproportionation ! Flux pairs: CHO2(48), CO2(3); H(11), H2(5); ! Average of [Average of [From training reaction 56 used for H_rad;O_Csrad + From training reaction 105 used for H_rad;O_Nrad] + Average of [From ! training reaction 4 used for H_rad;Cmethyl_Csrad + From training reaction 14 used for H_rad;Cmethyl_Orad + From training reaction 123 used for ! H_rad;Cmethyl_Nrad] + Average of [Average of [From training reaction 18 used for H_rad;C/H2/Nd_Csrad]] + Average of [Average of [From training ! reaction 36 used for H_rad;C/H/NdNd_Csrad]] + Average of [Average of [Average of [Average of [From training reaction 127 used for ! H_rad;N3s/H2_s_Cssrad] + From training reaction 98 used for H_rad;N3s/H2_s_Orad + From training reaction 91 used for H_rad;N3s/H2_s_Nrad]]]] ! Estimated using template [H_rad;XH_s_Rrad] for rate rule [H_rad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation H(11)+CHO2(48)=H2(5)+CO2(3) 1.157174e+11 0.550 0.023 DUPLICATE
626. CHO2(48) + C2H5(12) ⇔ CO2(3) + C2H6(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.9+6.0+6.0
Arrhenius(A=(2.30677e+06,'m^3/(mol*s)'), n=-0.07, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 47 used for C_rad/H2/Cs;Cdpri_Csrad] + Average of [From training reaction 58 used for C_rad/H2/Cs;O_Csrad] + Average of [From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad] + Average of [Average of [From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 38 used for C_rad/H2/Cs;C/H/NdNd_Csrad]]] Estimated using template [C_rad/H2/Cs;XH_s_Rrad] for rate rule [C_rad/H2/Cs;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -112.57
S298 (cal/mol*K) = -14.42
G298 (kcal/mol) = -108.27
! Template reaction: Disproportionation ! Flux pairs: CHO2(48), CO2(3); C2H5(12), C2H6(7); ! Average of [Average of [From training reaction 47 used for C_rad/H2/Cs;Cdpri_Csrad] + Average of [From training reaction 58 used for ! C_rad/H2/Cs;O_Csrad] + Average of [From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad] + Average of [Average of [From training reaction 21 ! used for C_rad/H2/Cs;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 38 used for C_rad/H2/Cs;C/H/NdNd_Csrad]]] ! Estimated using template [C_rad/H2/Cs;XH_s_Rrad] for rate rule [C_rad/H2/Cs;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(48)+C2H5(12)=CO2(3)+C2H6(7) 2.306766e+12 -0.070 1.200 DUPLICATE
643. HCO(14) + CHO2(48) ⇔ CO2(3) + CH2O(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Average of [Average of [From training reaction 64 used for CO_pri_rad;O_Csrad]] Estimated using template [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -99.88
S298 (cal/mol*K) = -10.06
G298 (kcal/mol) = -96.88
! Template reaction: Disproportionation ! Flux pairs: CHO2(48), CO2(3); HCO(14), CH2O(8); ! Average of [Average of [From training reaction 64 used for CO_pri_rad;O_Csrad]] ! Estimated using template [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation HCO(14)+CHO2(48)=CO2(3)+CH2O(8) 1.810000e+14 0.000 0.000 DUPLICATE
667. OH(16) + CHO2(48) ⇔ H2O(4) + CO2(3) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+6.9+7.0
Arrhenius(A=(78682.3,'m^3/(mol*s)'), n=0.666667, Ea=(2.52435,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 52 used for O_pri_rad;Cdpri_Csrad] + Average of [From training reaction 65 used for O_pri_rad;O_Csrad + From training reaction 107 used for O_pri_rad;O_Nrad] + Average of [From training reaction 13 used for O_pri_rad;Cmethyl_Csrad + From training reaction 125 used for O_pri_rad;Cmethyl_Nrad] + Average of [Average of [From training reaction 33 used for O_pri_rad;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 44 used for O_pri_rad;C/H/NdNd_Csrad]] + Average of [Average of [Average of [Average of [From training reaction 129 used for O_pri_rad;N3s/H2_s_Cssrad] + From training reaction 100 used for O_pri_rad;N3s/H2_s_Orad + From training reaction 93 used for O_pri_rad;N3s/H2_s_Nrad]]]] Estimated using template [O_pri_rad;XH_s_Rrad] for rate rule [O_pri_rad;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -130.22
S298 (cal/mol*K) = -8.95
G298 (kcal/mol) = -127.55
! Template reaction: Disproportionation ! Flux pairs: CHO2(48), CO2(3); OH(16), H2O(4); ! Average of [Average of [From training reaction 52 used for O_pri_rad;Cdpri_Csrad] + Average of [From training reaction 65 used for O_pri_rad;O_Csrad + ! From training reaction 107 used for O_pri_rad;O_Nrad] + Average of [From training reaction 13 used for O_pri_rad;Cmethyl_Csrad + From training ! reaction 125 used for O_pri_rad;Cmethyl_Nrad] + Average of [Average of [From training reaction 33 used for O_pri_rad;C/H2/Nd_Csrad]] + Average of ! [Average of [From training reaction 44 used for O_pri_rad;C/H/NdNd_Csrad]] + Average of [Average of [Average of [Average of [From training reaction ! 129 used for O_pri_rad;N3s/H2_s_Cssrad] + From training reaction 100 used for O_pri_rad;N3s/H2_s_Orad + From training reaction 93 used for ! O_pri_rad;N3s/H2_s_Nrad]]]] ! Estimated using template [O_pri_rad;XH_s_Rrad] for rate rule [O_pri_rad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation OH(16)+CHO2(48)=H2O(4)+CO2(3) 7.868228e+10 0.667 0.603 DUPLICATE
44. H(11) + C2H3O(39) ⇔ CH3CHO(15) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+5.7+5.2+4.9
Arrhenius(A=(9.10287e+13,'m^3/(mol*s)'), n=-2.74437, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -89.00
S298 (cal/mol*K) = -28.54
G298 (kcal/mol) = -80.50
! Template reaction: R_Recombination ! Flux pairs: H(11), CH3CHO(15); C2H3O(39), CH3CHO(15); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] ! Euclidian distance = 0 ! family: R_Recombination H(11)+C2H3O(39)=CH3CHO(15) 9.102870e+19 -2.744 0.000
155. HOCO(47) + C2H3O(39) ⇔ CO2(3) + CH3CHO(15) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 64 used for CO_pri_rad;O_Csrad] + Average of [From training reaction 64 used for CO_pri_rad;O_Csrad]] Estimated using template [CO_rad;O_Rrad] for rate rule [CO_rad/NonDe;O_COrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -87.02
S298 (cal/mol*K) = -10.30
G298 (kcal/mol) = -83.95
! Template reaction: Disproportionation ! Average of [Average of [From training reaction 64 used for CO_pri_rad;O_Csrad] + Average of [From training reaction 64 used for CO_pri_rad;O_Csrad]] ! Estimated using template [CO_rad;O_Rrad] for rate rule [CO_rad/NonDe;O_COrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation HOCO(47)+C2H3O(39)=CO2(3)+CH3CHO(15) 1.810000e+14 0.000 0.000 DUPLICATE
157. CHO2(48) + C2H3O(39) ⇔ CO2(3) + CH3CHO(15) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [Average of [From training reaction 64 used for CO_pri_rad;O_Csrad]] + Average of [Average of [From training reaction 64 used for CO_pri_rad;O_Csrad] + Average of [From training reaction 64 used for CO_pri_rad;O_Csrad]]] Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;COpri_Orad] Euclidian distance = 2.8284271247461903 family: Disproportionation""")
H298 (kcal/mol) = -100.46
S298 (cal/mol*K) = -11.20
G298 (kcal/mol) = -97.12
! Template reaction: Disproportionation ! Average of [Average of [Average of [From training reaction 64 used for CO_pri_rad;O_Csrad]] + Average of [Average of [From training reaction 64 used ! for CO_pri_rad;O_Csrad] + Average of [From training reaction 64 used for CO_pri_rad;O_Csrad]]] ! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;COpri_Orad] ! Euclidian distance = 2.8284271247461903 ! family: Disproportionation CHO2(48)+C2H3O(39)=CO2(3)+CH3CHO(15) 1.810000e+14 0.000 0.000 DUPLICATE
197. CO(6) + CH3(9) ⇔ C2H3O(39) R_Addition_COm
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+4.6+5.3+5.8
Arrhenius(A=(2.634e+07,'cm^3/(mol*s)'), n=1.512, Ea=(6.013,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 0 CH3 + CO <=> C2H3O in R_Addition_COm/training This reaction matched rate rule [COm;C_methyl] family: R_Addition_COm""")
H298 (kcal/mol) = -11.69
S298 (cal/mol*K) = -29.59
G298 (kcal/mol) = -2.87
! Template reaction: R_Addition_COm ! Flux pairs: CH3(9), C2H3O(39); CO(6), C2H3O(39); ! Matched reaction 0 CH3 + CO <=> C2H3O in R_Addition_COm/training ! This reaction matched rate rule [COm;C_methyl] ! family: R_Addition_COm CO(6)+CH3(9)=C2H3O(39) 2.634000e+07 1.512 6.013
215. HCO(14) + C2H3O(39) ⇔ CO(6) + CH3CHO(15) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.8e+13,'cm^3/(mol*s)','+|-',9e+12), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Average of [From training reaction 5 used for CO_pri_rad;HCO] Estimated using template [CO_rad;HCO] for rate rule [CO_rad/NonDe;HCO] Euclidian distance = 2.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -73.23
S298 (cal/mol*K) = -6.13
G298 (kcal/mol) = -71.40
! Template reaction: CO_Disproportionation ! Average of [From training reaction 5 used for CO_pri_rad;HCO] ! Estimated using template [CO_rad;HCO] for rate rule [CO_rad/NonDe;HCO] ! Euclidian distance = 2.0 ! family: CO_Disproportionation HCO(14)+C2H3O(39)=CO(6)+CH3CHO(15) 1.800000e+13 0.000 0.000
301. CH3(9) + CH3CHO(15) ⇔ CH4(1) + C2H3O(39) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+4.8+6.0+6.9
Arrhenius(A=(3.5e-08,'cm^3/(mol*s)'), n=6.21, Ea=(1629,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 242 C2H4O + CH3_r3 <=> CH3CO_p + CH4 in H_Abstraction/training This reaction matched rate rule [CO/H/Cs;C_methyl] family: H_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions matched the same entry in H_Abstraction, but this direction is exergonic. dGrxn(298 K) = -66.12 kJ/mol""")
H298 (kcal/mol) = -16.07
S298 (cal/mol*K) = -0.89
G298 (kcal/mol) = -15.80
! Template reaction: H_Abstraction ! Flux pairs: CH3(9), CH4(1); CH3CHO(15), C2H3O(39); ! Matched reaction 242 C2H4O + CH3_r3 <=> CH3CO_p + CH4 in H_Abstraction/training ! This reaction matched rate rule [CO/H/Cs;C_methyl] ! family: H_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions matched the same entry in H_Abstraction, but this direction is exergonic. ! dGrxn(298 K) = -66.12 kJ/mol CH3(9)+CH3CHO(15)=CH4(1)+C2H3O(39) 3.500000e-08 6.210 1.629
336. H(11) + CH3CHO(15) ⇔ H2(5) + C2H3O(39) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+6.6+7.1+7.5
Arrhenius(A=(130000,'cm^3/(mol*s)'), n=2.58, Ea=(1219,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 234 C2H4O + H <=> CH3CO_p + H2_p in H_Abstraction/training This reaction matched rate rule [CO/H/Cs;H_rad] family: H_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions matched the same entry in H_Abstraction, but this direction is exergonic. dGrxn(298 K) = -69.77 kJ/mol""")
H298 (kcal/mol) = -15.21
S298 (cal/mol*K) = 4.93
G298 (kcal/mol) = -16.68
! Template reaction: H_Abstraction ! Flux pairs: H(11), H2(5); CH3CHO(15), C2H3O(39); ! Matched reaction 234 C2H4O + H <=> CH3CO_p + H2_p in H_Abstraction/training ! This reaction matched rate rule [CO/H/Cs;H_rad] ! family: H_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions matched the same entry in H_Abstraction, but this direction is exergonic. ! dGrxn(298 K) = -69.77 kJ/mol H(11)+CH3CHO(15)=H2(5)+C2H3O(39) 1.300000e+05 2.580 1.219
356. C2H3O(39) + C2H6(7) ⇔ CH3CHO(15) + C2H5(12) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.3-2.5+1.0+2.8
Arrhenius(A=(18120,'cm^3/(mol*s)','*|/',5), n=2.75, Ea=(172.52,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 327 C2H3O + C2H6 <=> C2H4O + C2H5 in H_Abstraction/training This reaction matched rate rule [CO/H/Cs;C_rad/H2/Cs\H3] family: H_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions matched the same entry in H_Abstraction, but this direction is exergonic. dGrxn(298 K) = -46.67 kJ/mol""")
H298 (kcal/mol) = 12.11
S298 (cal/mol*K) = 3.22
G298 (kcal/mol) = 11.15
! Template reaction: H_Abstraction ! Flux pairs: C2H6(7), C2H5(12); C2H3O(39), CH3CHO(15); ! Matched reaction 327 C2H3O + C2H6 <=> C2H4O + C2H5 in H_Abstraction/training ! This reaction matched rate rule [CO/H/Cs;C_rad/H2/Cs\H3] ! family: H_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions matched the same entry in H_Abstraction, but this direction is exergonic. ! dGrxn(298 K) = -46.67 kJ/mol C2H3O(39)+C2H6(7)=CH3CHO(15)+C2H5(12) 1.812000e+04 2.750 41.233
395. CH2O(8) + C2H3O(39) ⇔ HCO(14) + CH3CHO(15) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+2.4+3.4+3.8
Arrhenius(A=(1.81e+11,'cm^3/(mol*s)','*|/',10), n=0, Ea=(54.0573,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 367 CH2O + C2H3O <=> C2H4O + HCO_r3 in H_Abstraction/training This reaction matched rate rule [CO/H/Cs;CO_pri_rad] family: H_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions matched the same entry in H_Abstraction, but this direction is exergonic. dGrxn(298 K) = 0.99 kJ/mol""")
H298 (kcal/mol) = -0.58
S298 (cal/mol*K) = -1.14
G298 (kcal/mol) = -0.24
! Template reaction: H_Abstraction ! Flux pairs: CH2O(8), HCO(14); C2H3O(39), CH3CHO(15); ! Matched reaction 367 CH2O + C2H3O <=> C2H4O + HCO_r3 in H_Abstraction/training ! This reaction matched rate rule [CO/H/Cs;CO_pri_rad] ! family: H_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions matched the same entry in H_Abstraction, but this direction is exergonic. ! dGrxn(298 K) = 0.99 kJ/mol CH2O(8)+C2H3O(39)=HCO(14)+CH3CHO(15) 1.810000e+11 0.000 12.920
420. OH(16) + CH3CHO(15) ⇔ H2O(4) + C2H3O(39) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.6+6.6+6.5
Arrhenius(A=(2.8e+12,'cm^3/(mol*s)'), n=0, Ea=(-709,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 237 C2H4O + OH <=> CH3CO_p + H2O_p in H_Abstraction/training This reaction matched rate rule [CO/H/Cs;O_pri_rad] family: H_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions matched the same entry in H_Abstraction, but this direction is exergonic. dGrxn(298 K) = -127.33 kJ/mol""")
H298 (kcal/mol) = -29.76
S298 (cal/mol*K) = 2.25
G298 (kcal/mol) = -30.43
! Template reaction: H_Abstraction ! Flux pairs: OH(16), H2O(4); CH3CHO(15), C2H3O(39); ! Matched reaction 237 C2H4O + OH <=> CH3CO_p + H2O_p in H_Abstraction/training ! This reaction matched rate rule [CO/H/Cs;O_pri_rad] ! family: H_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions matched the same entry in H_Abstraction, but this direction is exergonic. ! dGrxn(298 K) = -127.33 kJ/mol OH(16)+CH3CHO(15)=H2O(4)+C2H3O(39) 2.800000e+12 0.000 -0.709
427. C2H3O(39) + C2H5(12) ⇔ C2H4(17) + CH3CHO(15) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.7+8.7+8.7+8.7
Arrhenius(A=(5.43e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [Average of [From training reaction 64 used for CO_pri_rad;O_Csrad]] + Average of [Average of [From training reaction 64 used for CO_pri_rad;O_Csrad] + Average of [From training reaction 64 used for CO_pri_rad;O_Csrad]]] Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cmethyl_Csrad] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -53.49
S298 (cal/mol*K) = -7.98
G298 (kcal/mol) = -51.11
! Template reaction: Disproportionation ! Average of [Average of [Average of [From training reaction 64 used for CO_pri_rad;O_Csrad]] + Average of [Average of [From training reaction 64 used ! for CO_pri_rad;O_Csrad] + Average of [From training reaction 64 used for CO_pri_rad;O_Csrad]]] ! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cmethyl_Csrad] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2H3O(39)+C2H5(12)=C2H4(17)+CH3CHO(15) 5.430000e+14 0.000 0.000
771. HOCO(47) + C2H3O(39) ⇔ CO2(3) + CH3CHO(15) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 64 used for CO_pri_rad;O_Csrad] + Average of [From training reaction 64 used for CO_pri_rad;O_Csrad]] Estimated using template [CO_rad;O_Rrad] for rate rule [CO_rad/NonDe;O_COrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -87.02
S298 (cal/mol*K) = -10.30
G298 (kcal/mol) = -83.95
! Template reaction: Disproportionation ! Flux pairs: HOCO(47), CO2(3); C2H3O(39), CH3CHO(15); ! Average of [Average of [From training reaction 64 used for CO_pri_rad;O_Csrad] + Average of [From training reaction 64 used for CO_pri_rad;O_Csrad]] ! Estimated using template [CO_rad;O_Rrad] for rate rule [CO_rad/NonDe;O_COrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation HOCO(47)+C2H3O(39)=CO2(3)+CH3CHO(15) 1.810000e+14 0.000 0.000 DUPLICATE
776. CHO2(48) + C2H3O(39) ⇔ CO2(3) + CH3CHO(15) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [Average of [From training reaction 64 used for CO_pri_rad;O_Csrad]] + Average of [Average of [From training reaction 64 used for CO_pri_rad;O_Csrad] + Average of [From training reaction 64 used for CO_pri_rad;O_Csrad]]] Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;COpri_Orad] Euclidian distance = 2.8284271247461903 family: Disproportionation""")
H298 (kcal/mol) = -100.46
S298 (cal/mol*K) = -11.20
G298 (kcal/mol) = -97.12
! Template reaction: Disproportionation ! Flux pairs: CHO2(48), CO2(3); C2H3O(39), CH3CHO(15); ! Average of [Average of [Average of [From training reaction 64 used for CO_pri_rad;O_Csrad]] + Average of [Average of [From training reaction 64 used ! for CO_pri_rad;O_Csrad] + Average of [From training reaction 64 used for CO_pri_rad;O_Csrad]]] ! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;COpri_Orad] ! Euclidian distance = 2.8284271247461903 ! family: Disproportionation CHO2(48)+C2H3O(39)=CO2(3)+CH3CHO(15) 1.810000e+14 0.000 0.000 DUPLICATE
117. CO2(3) + CH3(9) ⇔ C2H3O2(76) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+3.1+4.4+5.0
Arrhenius(A=(8.04e+06,'cm^3/(mol*s)'), n=1.68, Ea=(54.1828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Average of [From training reaction 2791 used for C=S_O;CsJ-HHH] Estimated using template [Cdd_Od;CsJ-HHH] for rate rule [CO2;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 9.73
S298 (cal/mol*K) = -29.47
G298 (kcal/mol) = 18.51
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(9), C2H3O2(76); CO2(3), C2H3O2(76); ! Average of [From training reaction 2791 used for C=S_O;CsJ-HHH] ! Estimated using template [Cdd_Od;CsJ-HHH] for rate rule [CO2;CsJ-HHH] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond CO2(3)+CH3(9)=C2H3O2(76) 8.040000e+06 1.680 12.950
161. OH(16) + CO2(3) ⇔ CHO3(98) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.4+6.6+6.8
Arrhenius(A=(3.36862,'m^3/(mol*s)'), n=1.84633, Ea=(-6.96357,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [Average of [From training reaction 213 used for Cds-HH_Ca;OJ_pri]] + Average of [Average of [From training reaction 214 used for Ca_Cds-HH;OJ_pri]] + Average of [Average of [From training reaction 2751 used for Cds-HH_Cds-HH;OJ_pri + Average of [From training reaction 2778 used for Cds-HH_Cds-Cs\H3/H;OJ_pri]]]] Estimated using template [Cd_R;OJ_pri] for rate rule [CO2;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -3.11
S298 (cal/mol*K) = -29.65
G298 (kcal/mol) = 5.72
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OH(16), CHO3(98); CO2(3), CHO3(98); ! Average of [Average of [Average of [From training reaction 213 used for Cds-HH_Ca;OJ_pri]] + Average of [Average of [From training reaction 214 used ! for Ca_Cds-HH;OJ_pri]] + Average of [Average of [From training reaction 2751 used for Cds-HH_Cds-HH;OJ_pri + Average of [From training reaction 2778 ! used for Cds-HH_Cds-Cs\H3/H;OJ_pri]]]] ! Estimated using template [Cd_R;OJ_pri] for rate rule [CO2;OJ_pri] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond OH(16)+CO2(3)=CHO3(98) 3.368616e+06 1.846 -1.664
230. site(18) + C2H6(7) ⇔ C2H6X(120) Surface_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_vdW""")
H298 (kcal/mol) = -5.88
S298 (cal/mol*K) = -15.45
G298 (kcal/mol) = -1.28
! Template reaction: Surface_Adsorption_vdW ! Flux pairs: site(18), C2H6X(120); C2H6(7), C2H6X(120); ! Exact match found for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_vdW site(18)+C2H6(7)=C2H6X(120) 1.000e-01 0.000 0.000 STICK
116. CO2(3) + CH3(9) ⇔ C2H3O2(75) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.8+1.0+3.1+4.2
Arrhenius(A=(0.0225748,'m^3/(mol*s)'), n=2.54236, Ea=(96.1017,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [Average of [Average of [From training reaction 2851 used for Cb-Cs_Cb-H;CsJ-HHH]] + Average of [Average of [From training reaction 122 used for Cb-H_Cb-indeneNde;CsJ-HHH + From training reaction 2849 used for Cb-H-Ortho_Cb-C;CsJ-HHH] + From training reaction 177 used for Cb-H_Cb-H;CsJ-HHH]] + Average of [Average of [From training reaction 2791 used for C=S_O;CsJ-HHH] + Average of [From training reaction 2817 used for CO-HH_O;CsJ-HHH + Average of [From training reaction 2760 used for CO-CsCs_O;CsJ-HHH]] + Average of [Average of [From training reaction 399 used for Cds-HH_Ca;CsJ-HHH + From training reaction 597 used for Cds-CsH_Ca;CsJ-HHH + From training reaction 795 used for Cds-CsCs_Ca;CsJ-HHH + Average of [From training reaction 1983 used for Cds-CtH_Ca;CsJ-HHH + From training reaction 1587 used for Cds-CbH_Ca;CsJ-HHH + From training reaction 993 used for Cds-CdH_Ca;CsJ-HHH] + Average of [From training reaction 2181 used for Cds-CtCs_Ca;CsJ-HHH + From training reaction 1785 used for Cds-CbCs_Ca;CsJ-HHH + From training reaction 1191 used for Cds-CdCs_Ca;CsJ-HHH] + Average of [From training reaction 1389 used for Cds-CdCd_Ca;CsJ-HHH]] + Average of [From training reaction 209 used for Cds-HH_Ck;CsJ-HHH]] + Average of [Average of [From training reaction 2199 used for Ca_Cds-HH;CsJ-HHH + From training reaction 2217 used for Ca_Cds-CsH;CsJ-HHH + From training reaction 2235 used for Ca_Cds-CsCs;CsJ-HHH] + Average of [From training reaction 210 used for Ck_Cds-HH;CsJ-HHH]] + Average of [From training reaction 2717 used for Cds-HH_Sd;CsJ-HHH + From training reaction 2724 used for Cds-CsH_Sd;CsJ-HHH + From training reaction 2725 used for Cds-CsCs_Sd;CsJ-HHH + From training reaction 2784 used for Cds-OsH_Sd;CsJ-HHH] + Average of [Average of [From training reaction 219 used for Cds-HH_Cds-HH;CsJ-HHH + Average of [From training reaction 2779 used for Cds-HH_Cds-Cs\O2s/H;CsJ-HHH + From training reaction 237 used for Cds-HH_Cds-Cs\H3/H;CsJ-HHH] + From training reaction 255 used for Cds-HH_Cds-CsCs;CsJ-HHH + From training reaction 2827 used for Cds-HH_Cds-OsH;CsJ-HHH + Average of [Average of [From training reaction 363 used for Cds-HH_Cds-CtH;CsJ-HHH + From training reaction 92 used for Cds-HH_Cds-CbH;CsJ-HHH + From training reaction 273 used for Cds-HH_Cds-CdH;CsJ-HHH] + Average of [From training reaction 381 used for Cds-HH_Cds-CtCs;CsJ-HHH + From training reaction 345 used for Cds-HH_Cds-CbCs;CsJ-HHH + From training reaction 291 used for Cds-HH_Cds-CdCs;CsJ-HHH]] + Average of [From training reaction 14 used for Cds-HH_Cds-CdCd;CsJ-HHH]] + Average of [From training reaction 417 used for Cds-CsH_Cds-HH;CsJ-HHH + From training reaction 435 used for Cds-CsH_Cds-CsH;CsJ-HHH + From training reaction 453 used for Cds-CsH_Cds-CsCs;CsJ-HHH + Average of [Average of [From training reaction 561 used for Cds-CsH_Cds-CtH;CsJ-HHH + From training reaction 525 used for Cds-CsH_Cds-CbH;CsJ-HHH + From training reaction 54 used for Cds-CsH_Cds-(Cd-Cd-Cd-Cd-Cd)H;CsJ-HHH + From training reaction 471 used for Cds-CsH_Cds-CdH;CsJ-HHH] + Average of [From training reaction 579 used for Cds-CsH_Cds-CtCs;CsJ-HHH + From training reaction 543 used for Cds-CsH_Cds-CbCs;CsJ-HHH + From training reaction 94 used for Cds-CsH_Cds-CdCs;CsJ-HHH]] + Average of [From training reaction 507 used for Cds-CsH_Cds-CdCd;CsJ-HHH]] + Average of [From training reaction 615 used for Cds-CsCs_Cds-HH;CsJ-HHH + From training reaction 633 used for Cds-CsCs_Cds-CsH;CsJ-HHH + From training reaction 651 used for Cds-CsCs_Cds-CsCs;CsJ-HHH + Average of [Average of [From training reaction 759 used for Cds-CsCs_Cds-CtH;CsJ-HHH + From training reaction 723 used for Cds-CsCs_Cds-CbH;CsJ-HHH + From training reaction 669 used for Cds-CsCs_Cds-CdH;CsJ-HHH] + Average of [From training reaction 777 used for Cds-CsCs_Cds-CtCs;CsJ-HHH + From training reaction 741 used for Cds-CsCs_Cds-CbCs;CsJ-HHH + From training reaction 687 used for Cds-CsCs_Cds-CdCs;CsJ-HHH]] + Average of [From training reaction 705 used for Cds-CsCs_Cds-CdCd;CsJ-HHH]] + Average of [Average of [Average of [From training reaction 1803 used for Cds-CtH_Cds-HH;CsJ-HHH + From training reaction 1821 used for Cds-CtH_Cds-CsH;CsJ-HHH + From training reaction 1839 used for Cds-CtH_Cds-CsCs;CsJ-HHH + Average of [Average of [From training reaction 1947 used for Cds-CtH_Cds-CtH;CsJ-HHH + From training reaction 1911 used for Cds-CtH_Cds-CbH;CsJ-HHH + From training reaction 1857 used for Cds-CtH_Cds-CdH;CsJ-HHH] + Average of [From training reaction 1965 used for Cds-CtH_Cds-CtCs;CsJ-HHH + From training reaction 1929 used for Cds-CtH_Cds-CbCs;CsJ-HHH + From training reaction 1875 used for Cds-CtH_Cds-CdCs;CsJ-HHH]] + Average of [From training reaction 1893 used for Cds-CtH_Cds-CdCd;CsJ-HHH]] + Average of [From training reaction 87 used for Cds-CbH_Cds-HH;CsJ-HHH + From training reaction 144 used for Cds-CbH_Cds-CsH;CsJ-HHH + From training reaction 1443 used for Cds-CbH_Cds-CsCs;CsJ-HHH + Average of [Average of [From training reaction 1551 used for Cds-CbH_Cds-CtH;CsJ-HHH + From training reaction 1515 used for Cds-CbH_Cds-CbH;CsJ-HHH + From training reaction 1461 used for Cds-CbH_Cds-CdH;CsJ-HHH] + Average of [From training reaction 1569 used for Cds-CbH_Cds-CtCs;CsJ-HHH + From training reaction 1533 used for Cds-CbH_Cds-CbCs;CsJ-HHH + From training reaction 1479 used for Cds-CbH_Cds-CdCs;CsJ-HHH]] + Average of [From training reaction 1497 used for Cds-CbH_Cds-CdCd;CsJ-HHH]] + Average of [From training reaction 813 used for Cds-CdH_Cds-HH;CsJ-HHH + From training reaction 831 used for Cds-CdH_Cds-CsH;CsJ-HHH + From training reaction 849 used for Cds-CdH_Cds-CsCs;CsJ-HHH + Average of [Average of [From training reaction 957 used for Cds-CdH_Cds-CtH;CsJ-HHH + From training reaction 921 used for Cds-CdH_Cds-CbH;CsJ-HHH + From training reaction 867 used for Cds-CdH_Cds-CdH;CsJ-HHH] + Average of [From training reaction 975 used for Cds-CdH_Cds-CtCs;CsJ-HHH + From training reaction 939 used for Cds-CdH_Cds-CbCs;CsJ-HHH + From training reaction 885 used for Cds-CdH_Cds-CdCs;CsJ-HHH] + Average of [From training reaction 903 used for Cds-CdH_Cds-CdCd;CsJ-HHH]]]] + Average of [Average of [From training reaction 2001 used for Cds-CtCs_Cds-HH;CsJ-HHH + From training reaction 2019 used for Cds-CtCs_Cds-CsH;CsJ-HHH + From training reaction 2037 used for Cds-CtCs_Cds-CsCs;CsJ-HHH + Average of [Average of [From training reaction 2145 used for Cds-CtCs_Cds-CtH;CsJ-HHH + From training reaction 2109 used for Cds-CtCs_Cds-CbH;CsJ-HHH + From training reaction 2055 used for Cds-CtCs_Cds-CdH;CsJ-HHH] + Average of [From training reaction 2163 used for Cds-CtCs_Cds-CtCs;CsJ-HHH + From training reaction 2127 used for Cds-CtCs_Cds-CbCs;CsJ-HHH + From training reaction 2073 used for Cds-CtCs_Cds-CdCs;CsJ-HHH]] + Average of [From training reaction 2091 used for Cds-CtCs_Cds-CdCd;CsJ-HHH]] + Average of [From training reaction 1605 used for Cds-CbCs_Cds-HH;CsJ-HHH + From training reaction 1623 used for Cds-CbCs_Cds-CsH;CsJ-HHH + From training reaction 1641 used for Cds-CbCs_Cds-CsCs;CsJ-HHH + Average of [Average of [From training reaction 1749 used for Cds-CbCs_Cds-CtH;CsJ-HHH + From training reaction 1713 used for Cds-CbCs_Cds-CbH;CsJ-HHH + From training reaction 1659 used for Cds-CbCs_Cds-CdH;CsJ-HHH] + Average of [From training reaction 1767 used for Cds-CbCs_Cds-CtCs;CsJ-HHH + From training reaction 1731 used for Cds-CbCs_Cds-CbCs;CsJ-HHH + From training reaction 1677 used for Cds-CbCs_Cds-CdCs;CsJ-HHH]] + Average of [From training reaction 1695 used for Cds-CbCs_Cds-CdCd;CsJ-HHH]] + Average of [From training reaction 1011 used for Cds-CdCs_Cds-HH;CsJ-HHH + From training reaction 1029 used for Cds-CdCs_Cds-CsH;CsJ-HHH + From training reaction 1047 used for Cds-CdCs_Cds-CsCs;CsJ-HHH + Average of [Average of [From training reaction 1155 used for Cds-CdCs_Cds-CtH;CsJ-HHH + From training reaction 1119 used for Cds-CdCs_Cds-CbH;CsJ-HHH + From training reaction 1065 used for Cds-CdCs_Cds-CdH;CsJ-HHH] + Average of [From training reaction 1173 used for Cds-CdCs_Cds-CtCs;CsJ-HHH + From training reaction 1137 used for Cds-CdCs_Cds-CbCs;CsJ-HHH + From training reaction 1083 used for Cds-CdCs_Cds-CdCs;CsJ-HHH] + Average of [From training reaction 1101 used for Cds-CdCs_Cds-CdCd;CsJ-HHH]]]]] + Average of [Average of [From training reaction 22 used for Cds-CdCd_Cds-HH;CsJ-HHH + From training reaction 1227 used for Cds-CdCd_Cds-CsH;CsJ-HHH + From training reaction 1245 used for Cds-CdCd_Cds-CsCs;CsJ-HHH + Average of [Average of [From training reaction 1353 used for Cds-CdCd_Cds-CtH;CsJ-HHH + From training reaction 1317 used for Cds-CdCd_Cds-CbH;CsJ-HHH + From training reaction 1263 used for Cds-CdCd_Cds-CdH;CsJ-HHH] + Average of [From training reaction 1371 used for Cds-CdCd_Cds-CtCs;CsJ-HHH + From training reaction 1335 used for Cds-CdCd_Cds-CbCs;CsJ-HHH + From training reaction 1281 used for Cds-CdCd_Cds-CdCs;CsJ-HHH]] + Average of [From training reaction 1299 used for Cds-CdCd_Cds-CdCd;CsJ-HHH]]] + Average of [From training reaction 2813 used for Cds-OJH_Cds-HH;CsJ-HHH]]] + Average of [Average of [From training reaction 2253 used for Ct-H_Ct-H;CsJ-HHH + From training reaction 2271 used for Ct-H_Ct-Cs;CsJ-HHH + From training reaction 2325 used for Ct-Cs_Ct-H;CsJ-HHH + From training reaction 2343 used for Ct-Cs_Ct-Cs;CsJ-HHH + Average of [From training reaction 2307 used for Ct-H_Ct-Ct;CsJ-HHH + From training reaction 141 used for Ct-H_Ct-Cb;CsJ-HHH + From training reaction 2289 used for Ct-H_Ct-Cd;CsJ-HHH] + Average of [From training reaction 2379 used for Ct-Cs_Ct-Ct;CsJ-HHH + From training reaction 2361 used for Ct-Cs_Ct-Cd;CsJ-HHH] + Average of [From training reaction 140 used for Ct-Cb_Ct-H;CsJ-HHH + From training reaction 2397 used for Ct-Cd_Ct-H;CsJ-HHH + From training reaction 2469 used for Ct-Ct_Ct-H;CsJ-HHH] + Average of [From training reaction 2415 used for Ct-Cd_Ct-Cs;CsJ-HHH + From training reaction 2487 used for Ct-Ct_Ct-Cs;CsJ-HHH] + Average of [From training reaction 2523 used for Ct-Ct_Ct-Ct;CsJ-HHH + From training reaction 2451 used for Ct-Cd_Ct-Ct;CsJ-HHH + From training reaction 2505 used for Ct-Ct_Ct-Cd;CsJ-HHH + From training reaction 2433 used for Ct-Cd_Ct-Cd;CsJ-HHH]]] + Average of [Average of [From training reaction 2727 used for Sd_Cds-HH;CsJ-HHH + From training reaction 2734 used for Sd_Cds-CsH;CsJ-HHH + From training reaction 2735 used for Sd_Cds-CsCs;CsJ-HHH + Average of [From training reaction 2736 used for Sd_Cds-CdH;CsJ-HHH] + Average of [From training reaction 2737 used for Sd_Cds-CdCs;CsJ-HHH]]]] Estimated using template [R_R;CsJ-HHH] for rate rule [Od_Cdd-O2d;CsJ-HHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 89.8 to 96.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 21.47
S298 (cal/mol*K) = -28.06
G298 (kcal/mol) = 29.83
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(9), C2H3O2(75); CO2(3), C2H3O2(75); ! Average of [Average of [Average of [Average of [From training reaction 2851 used for Cb-Cs_Cb-H;CsJ-HHH]] + Average of [Average of [From training ! reaction 122 used for Cb-H_Cb-indeneNde;CsJ-HHH + From training reaction 2849 used for Cb-H-Ortho_Cb-C;CsJ-HHH] + From training reaction 177 used for ! Cb-H_Cb-H;CsJ-HHH]] + Average of [Average of [From training reaction 2791 used for C=S_O;CsJ-HHH] + Average of [From training reaction 2817 used for ! CO-HH_O;CsJ-HHH + Average of [From training reaction 2760 used for CO-CsCs_O;CsJ-HHH]] + Average of [Average of [From training reaction 399 used for ! Cds-HH_Ca;CsJ-HHH + From training reaction 597 used for Cds-CsH_Ca;CsJ-HHH + From training reaction 795 used for Cds-CsCs_Ca;CsJ-HHH + Average of ! [From training reaction 1983 used for Cds-CtH_Ca;CsJ-HHH + From training reaction 1587 used for Cds-CbH_Ca;CsJ-HHH + From training reaction 993 used ! for Cds-CdH_Ca;CsJ-HHH] + Average of [From training reaction 2181 used for Cds-CtCs_Ca;CsJ-HHH + From training reaction 1785 used for Cds-CbCs_Ca;CsJ- ! HHH + From training reaction 1191 used for Cds-CdCs_Ca;CsJ-HHH] + Average of [From training reaction 1389 used for Cds-CdCd_Ca;CsJ-HHH]] + Average of ! [From training reaction 209 used for Cds-HH_Ck;CsJ-HHH]] + Average of [Average of [From training reaction 2199 used for Ca_Cds-HH;CsJ-HHH + From ! training reaction 2217 used for Ca_Cds-CsH;CsJ-HHH + From training reaction 2235 used for Ca_Cds-CsCs;CsJ-HHH] + Average of [From training reaction ! 210 used for Ck_Cds-HH;CsJ-HHH]] + Average of [From training reaction 2717 used for Cds-HH_Sd;CsJ-HHH + From training reaction 2724 used for Cds- ! CsH_Sd;CsJ-HHH + From training reaction 2725 used for Cds-CsCs_Sd;CsJ-HHH + From training reaction 2784 used for Cds-OsH_Sd;CsJ-HHH] + Average of ! [Average of [From training reaction 219 used for Cds-HH_Cds-HH;CsJ-HHH + Average of [From training reaction 2779 used for Cds-HH_Cds-Cs\O2s/H;CsJ-HHH ! + From training reaction 237 used for Cds-HH_Cds-Cs\H3/H;CsJ-HHH] + From training reaction 255 used for Cds-HH_Cds-CsCs;CsJ-HHH + From training ! reaction 2827 used for Cds-HH_Cds-OsH;CsJ-HHH + Average of [Average of [From training reaction 363 used for Cds-HH_Cds-CtH;CsJ-HHH + From training ! reaction 92 used for Cds-HH_Cds-CbH;CsJ-HHH + From training reaction 273 used for Cds-HH_Cds-CdH;CsJ-HHH] + Average of [From training reaction 381 ! used for Cds-HH_Cds-CtCs;CsJ-HHH + From training reaction 345 used for Cds-HH_Cds-CbCs;CsJ-HHH + From training reaction 291 used for Cds-HH_Cds- ! CdCs;CsJ-HHH]] + Average of [From training reaction 14 used for Cds-HH_Cds-CdCd;CsJ-HHH]] + Average of [From training reaction 417 used for Cds- ! CsH_Cds-HH;CsJ-HHH + From training reaction 435 used for Cds-CsH_Cds-CsH;CsJ-HHH + From training reaction 453 used for Cds-CsH_Cds-CsCs;CsJ-HHH + ! Average of [Average of [From training reaction 561 used for Cds-CsH_Cds-CtH;CsJ-HHH + From training reaction 525 used for Cds-CsH_Cds-CbH;CsJ-HHH + ! From training reaction 54 used for Cds-CsH_Cds-(Cd-Cd-Cd-Cd-Cd)H;CsJ-HHH + From training reaction 471 used for Cds-CsH_Cds-CdH;CsJ-HHH] + Average of ! [From training reaction 579 used for Cds-CsH_Cds-CtCs;CsJ-HHH + From training reaction 543 used for Cds-CsH_Cds-CbCs;CsJ-HHH + From training reaction ! 94 used for Cds-CsH_Cds-CdCs;CsJ-HHH]] + Average of [From training reaction 507 used for Cds-CsH_Cds-CdCd;CsJ-HHH]] + Average of [From training ! reaction 615 used for Cds-CsCs_Cds-HH;CsJ-HHH + From training reaction 633 used for Cds-CsCs_Cds-CsH;CsJ-HHH + From training reaction 651 used for ! Cds-CsCs_Cds-CsCs;CsJ-HHH + Average of [Average of [From training reaction 759 used for Cds-CsCs_Cds-CtH;CsJ-HHH + From training reaction 723 used for ! Cds-CsCs_Cds-CbH;CsJ-HHH + From training reaction 669 used for Cds-CsCs_Cds-CdH;CsJ-HHH] + Average of [From training reaction 777 used for Cds- ! CsCs_Cds-CtCs;CsJ-HHH + From training reaction 741 used for Cds-CsCs_Cds-CbCs;CsJ-HHH + From training reaction 687 used for Cds-CsCs_Cds-CdCs;CsJ- ! HHH]] + Average of [From training reaction 705 used for Cds-CsCs_Cds-CdCd;CsJ-HHH]] + Average of [Average of [Average of [From training reaction 1803 ! used for Cds-CtH_Cds-HH;CsJ-HHH + From training reaction 1821 used for Cds-CtH_Cds-CsH;CsJ-HHH + From training reaction 1839 used for Cds-CtH_Cds- ! CsCs;CsJ-HHH + Average of [Average of [From training reaction 1947 used for Cds-CtH_Cds-CtH;CsJ-HHH + From training reaction 1911 used for Cds- ! CtH_Cds-CbH;CsJ-HHH + From training reaction 1857 used for Cds-CtH_Cds-CdH;CsJ-HHH] + Average of [From training reaction 1965 used for Cds-CtH_Cds- ! CtCs;CsJ-HHH + From training reaction 1929 used for Cds-CtH_Cds-CbCs;CsJ-HHH + From training reaction 1875 used for Cds-CtH_Cds-CdCs;CsJ-HHH]] + ! Average of [From training reaction 1893 used for Cds-CtH_Cds-CdCd;CsJ-HHH]] + Average of [From training reaction 87 used for Cds-CbH_Cds-HH;CsJ-HHH + ! From training reaction 144 used for Cds-CbH_Cds-CsH;CsJ-HHH + From training reaction 1443 used for Cds-CbH_Cds-CsCs;CsJ-HHH + Average of [Average of ! [From training reaction 1551 used for Cds-CbH_Cds-CtH;CsJ-HHH + From training reaction 1515 used for Cds-CbH_Cds-CbH;CsJ-HHH + From training reaction ! 1461 used for Cds-CbH_Cds-CdH;CsJ-HHH] + Average of [From training reaction 1569 used for Cds-CbH_Cds-CtCs;CsJ-HHH + From training reaction 1533 used ! for Cds-CbH_Cds-CbCs;CsJ-HHH + From training reaction 1479 used for Cds-CbH_Cds-CdCs;CsJ-HHH]] + Average of [From training reaction 1497 used for Cds- ! CbH_Cds-CdCd;CsJ-HHH]] + Average of [From training reaction 813 used for Cds-CdH_Cds-HH;CsJ-HHH + From training reaction 831 used for Cds-CdH_Cds- ! CsH;CsJ-HHH + From training reaction 849 used for Cds-CdH_Cds-CsCs;CsJ-HHH + Average of [Average of [From training reaction 957 used for Cds-CdH_Cds- ! CtH;CsJ-HHH + From training reaction 921 used for Cds-CdH_Cds-CbH;CsJ-HHH + From training reaction 867 used for Cds-CdH_Cds-CdH;CsJ-HHH] + Average of ! [From training reaction 975 used for Cds-CdH_Cds-CtCs;CsJ-HHH + From training reaction 939 used for Cds-CdH_Cds-CbCs;CsJ-HHH + From training reaction ! 885 used for Cds-CdH_Cds-CdCs;CsJ-HHH] + Average of [From training reaction 903 used for Cds-CdH_Cds-CdCd;CsJ-HHH]]]] + Average of [Average of [From ! training reaction 2001 used for Cds-CtCs_Cds-HH;CsJ-HHH + From training reaction 2019 used for Cds-CtCs_Cds-CsH;CsJ-HHH + From training reaction 2037 ! used for Cds-CtCs_Cds-CsCs;CsJ-HHH + Average of [Average of [From training reaction 2145 used for Cds-CtCs_Cds-CtH;CsJ-HHH + From training reaction ! 2109 used for Cds-CtCs_Cds-CbH;CsJ-HHH + From training reaction 2055 used for Cds-CtCs_Cds-CdH;CsJ-HHH] + Average of [From training reaction 2163 used ! for Cds-CtCs_Cds-CtCs;CsJ-HHH + From training reaction 2127 used for Cds-CtCs_Cds-CbCs;CsJ-HHH + From training reaction 2073 used for Cds-CtCs_Cds- ! CdCs;CsJ-HHH]] + Average of [From training reaction 2091 used for Cds-CtCs_Cds-CdCd;CsJ-HHH]] + Average of [From training reaction 1605 used for Cds- ! CbCs_Cds-HH;CsJ-HHH + From training reaction 1623 used for Cds-CbCs_Cds-CsH;CsJ-HHH + From training reaction 1641 used for Cds-CbCs_Cds-CsCs;CsJ-HHH + ! Average of [Average of [From training reaction 1749 used for Cds-CbCs_Cds-CtH;CsJ-HHH + From training reaction 1713 used for Cds-CbCs_Cds-CbH;CsJ-HHH ! + From training reaction 1659 used for Cds-CbCs_Cds-CdH;CsJ-HHH] + Average of [From training reaction 1767 used for Cds-CbCs_Cds-CtCs;CsJ-HHH + From ! training reaction 1731 used for Cds-CbCs_Cds-CbCs;CsJ-HHH + From training reaction 1677 used for Cds-CbCs_Cds-CdCs;CsJ-HHH]] + Average of [From ! training reaction 1695 used for Cds-CbCs_Cds-CdCd;CsJ-HHH]] + Average of [From training reaction 1011 used for Cds-CdCs_Cds-HH;CsJ-HHH + From training ! reaction 1029 used for Cds-CdCs_Cds-CsH;CsJ-HHH + From training reaction 1047 used for Cds-CdCs_Cds-CsCs;CsJ-HHH + Average of [Average of [From ! training reaction 1155 used for Cds-CdCs_Cds-CtH;CsJ-HHH + From training reaction 1119 used for Cds-CdCs_Cds-CbH;CsJ-HHH + From training reaction 1065 ! used for Cds-CdCs_Cds-CdH;CsJ-HHH] + Average of [From training reaction 1173 used for Cds-CdCs_Cds-CtCs;CsJ-HHH + From training reaction 1137 used for ! Cds-CdCs_Cds-CbCs;CsJ-HHH + From training reaction 1083 used for Cds-CdCs_Cds-CdCs;CsJ-HHH] + Average of [From training reaction 1101 used for Cds- ! CdCs_Cds-CdCd;CsJ-HHH]]]]] + Average of [Average of [From training reaction 22 used for Cds-CdCd_Cds-HH;CsJ-HHH + From training reaction 1227 used for ! Cds-CdCd_Cds-CsH;CsJ-HHH + From training reaction 1245 used for Cds-CdCd_Cds-CsCs;CsJ-HHH + Average of [Average of [From training reaction 1353 used ! for Cds-CdCd_Cds-CtH;CsJ-HHH + From training reaction 1317 used for Cds-CdCd_Cds-CbH;CsJ-HHH + From training reaction 1263 used for Cds-CdCd_Cds- ! CdH;CsJ-HHH] + Average of [From training reaction 1371 used for Cds-CdCd_Cds-CtCs;CsJ-HHH + From training reaction 1335 used for Cds-CdCd_Cds- ! CbCs;CsJ-HHH + From training reaction 1281 used for Cds-CdCd_Cds-CdCs;CsJ-HHH]] + Average of [From training reaction 1299 used for Cds-CdCd_Cds- ! CdCd;CsJ-HHH]]] + Average of [From training reaction 2813 used for Cds-OJH_Cds-HH;CsJ-HHH]]] + Average of [Average of [From training reaction 2253 ! used for Ct-H_Ct-H;CsJ-HHH + From training reaction 2271 used for Ct-H_Ct-Cs;CsJ-HHH + From training reaction 2325 used for Ct-Cs_Ct-H;CsJ-HHH + From ! training reaction 2343 used for Ct-Cs_Ct-Cs;CsJ-HHH + Average of [From training reaction 2307 used for Ct-H_Ct-Ct;CsJ-HHH + From training reaction 141 ! used for Ct-H_Ct-Cb;CsJ-HHH + From training reaction 2289 used for Ct-H_Ct-Cd;CsJ-HHH] + Average of [From training reaction 2379 used for Ct-Cs_Ct- ! Ct;CsJ-HHH + From training reaction 2361 used for Ct-Cs_Ct-Cd;CsJ-HHH] + Average of [From training reaction 140 used for Ct-Cb_Ct-H;CsJ-HHH + From ! training reaction 2397 used for Ct-Cd_Ct-H;CsJ-HHH + From training reaction 2469 used for Ct-Ct_Ct-H;CsJ-HHH] + Average of [From training reaction ! 2415 used for Ct-Cd_Ct-Cs;CsJ-HHH + From training reaction 2487 used for Ct-Ct_Ct-Cs;CsJ-HHH] + Average of [From training reaction 2523 used for Ct- ! Ct_Ct-Ct;CsJ-HHH + From training reaction 2451 used for Ct-Cd_Ct-Ct;CsJ-HHH + From training reaction 2505 used for Ct-Ct_Ct-Cd;CsJ-HHH + From training ! reaction 2433 used for Ct-Cd_Ct-Cd;CsJ-HHH]]] + Average of [Average of [From training reaction 2727 used for Sd_Cds-HH;CsJ-HHH + From training ! reaction 2734 used for Sd_Cds-CsH;CsJ-HHH + From training reaction 2735 used for Sd_Cds-CsCs;CsJ-HHH + Average of [From training reaction 2736 used ! for Sd_Cds-CdH;CsJ-HHH] + Average of [From training reaction 2737 used for Sd_Cds-CdCs;CsJ-HHH]]]] ! Estimated using template [R_R;CsJ-HHH] for rate rule [Od_Cdd-O2d;CsJ-HHH] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 89.8 to 96.1 kJ/mol to match endothermicity of reaction. CO2(3)+CH3(9)=C2H3O2(75) 2.257483e+04 2.542 22.969