RMG Output

Species (65)


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] 39.88
-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: primaryThermoLibrary
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: surfaceThermoNi111 Binding energy corrected by LSR () from Ni111
site(18) site(18) [Pt] 0.00
111.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-62.97 22.61 8.61 9.94 11.80 12.96
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR () from Pt111
O.[Pt](111) O.[Pt](111) O.[Pt] 18.02
19.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-11.27 0.44 1.52 3.36 5.04 5.59
Thermo library: surfaceThermoNi111 Binding energy corrected by LSR (1.00H) from
Ni111
HX(19) HX(19) [Pt] 1.01
52.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-7.33 8.07 9.53 13.05 17.51 19.95
Thermo library: surfaceThermoNi111 Binding energy corrected by LSR (0.25C) from
Ni111
C[Pt](52) C[Pt](52) C[Pt] 15.03
23.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-56.53 5.54 5.45 6.94 9.13 10.10
Thermo library: surfaceThermoNi111 Binding energy corrected by LSR (0.50O) from
Ni111
HOX(23) HOX(23) O[Pt] 17.01
53.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-20.13 37.56 10.30 13.08 19.26 22.41
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR () from Pt111
C.[Pt](53) C.[Pt](53) C.[Pt] 16.04
21.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-57.48 11.04 8.86 9.81 10.97 11.23
Thermo library: surfaceThermoNi111 Binding energy corrected by LSR (0.50C) from
Ni111
OCX(21) OCX(21) O=C=[Pt] 28.01
20.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-52.64 3.61 4.50 5.38 5.84 5.88
Thermo library: surfaceThermoNi111 Binding energy corrected by LSR (1.00O) from
Ni111
OX(20) OX(20) O=[Pt] 16.00
24.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-102.78 24.27 9.49 11.61 14.04 14.77
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR () from Pt111
CO2X(24) CO2X(24) O=C=O.[Pt] 44.01
151.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
4.11 4.28 5.80 8.66 12.62 14.75
Thermo library: surfaceThermoNi111 Binding energy corrected by LSR (0.50C) from
Ni111
CH2X(151) CH2X(151) C=[Pt] 14.03
25.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
5.74 2.88 4.25 5.90 8.76 10.11
Thermo library: surfaceThermoNi111 Binding energy corrected by LSR (0.75C) from
Ni111
CHX(25) CHX(25) C#[Pt] 13.02
183.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-6.59 12.30 12.46 18.36 26.40 30.29
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.50C) from
Pt111
C2H4X(183) C2H4X(183) CC=[Pt] 28.05
226.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-16.57 10.69 11.23 16.08 22.52 25.53
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.75C) from
Pt111
CC#[Pt](226) CC#[Pt](226) CC#[Pt] 27.05
182.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-67.83 26.44 13.11 18.38 25.74 29.03
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.25C) from
Pt111
C2H3OX(182) C2H3OX(182) CC(=O)[Pt] 43.04
242.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-70.99 18.17 12.55 18.63 26.56 30.38
Gas phase thermo for C[C]=O from Thermo group additivity estimation:
group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsH) + radical(CsCJ=O). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
Binding energy corrected by LSR (0.50C+0.50O) from Pt111
C2H3OX2(242) C2H3OX2(242) CC(=[Pt])O[Pt] 43.04
225.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
7.04 11.39 10.50 14.71 19.02 21.02
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (1.00C) from
Pt111
C2H2X2(225) C2H2X2(225) [Pt]=CC=[Pt] 26.04
164.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-55.55 11.89 12.13 16.71 22.92 25.77
Thermo library: surfaceThermoNi111 Binding energy corrected by LSR (0.50O) from
Ni111
CO[Pt](164) CO[Pt](164) CO[Pt] 31.03
152.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-38.79 32.77 10.22 12.54 17.02 18.85
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR () from Pt111
CH2OX(152) CH2OX(152) C=O.[Pt] 30.03
150.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-41.66 5.63 7.59 11.78 17.84 20.44
Thermo library: surfaceThermoNi111 Binding energy corrected by LSR (0.25C+0.50O)
from Ni111
[Pt]CO[Pt](150) [Pt]CO[Pt](150) [Pt]CO[Pt] 30.03
128.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-16.95 19.55 13.70 20.31 30.05 34.84
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.25C) from
Pt111
CC[Pt](128) CC[Pt](128) CC[Pt] 29.06
223.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-57.94 7.78 9.20 12.19 15.18 16.32
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.50C+0.50O)
from Pt111
CHOX2(223) CHOX2(223) [Pt]OC=[Pt] 29.02
26.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-40.93 9.73 9.33 11.81 15.02 16.21
Thermo library: surfaceThermoNi111 Binding energy corrected by LSR (0.25C) from
Ni111
CXHO(26) CXHO(26) O=C[Pt] 29.02
224.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-1.16 7.03 10.69 16.37 22.78 25.74
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.75C) from
Pt111
C2H3X2(224) C2H3X2(224) [Pt]CC=[Pt] 27.05
460.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
6.28 24.75 17.15 23.84 32.11 36.29
Gas phase thermo for [CH]C[CH] from Thermo group additivity estimation:
group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CCJ2_triplet) +
radical(CCJ2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*RCR3) + H298(adsorptionPt111(C=*RCR3)) Binding
energy corrected by LSR (1.00C) from Pt111
C3H4X2(460) C3H4X2(460) [Pt]=CCC=[Pt] 40.06
483.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
10.01 28.01 16.46 21.23 27.75 30.51
Gas phase thermo for [CH]C[CH2] from Thermo group additivity estimation:
group(Cs-CsCsHH) + group(Cs-CsHHH) + group(CsJ2_singlet-CsH) +
radical(CCJ2_triplet) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RCR3) + H298(adsorptionPt111(C#*CR3))
Binding energy corrected by LSR (1.25C) from Pt111
C3H3X2(483) C3H3X2(483) [Pt]=CCC#[Pt] 39.06
504.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-10.31 32.51 15.38 21.41 30.56 34.90
Gas phase thermo for [CH]C=C from Thermo group additivity estimation:
group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(CdJ2_singlet-Cds) +
radical(AllylJ2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R3) + H298(adsorptionPt111(C#*R)) Binding energy
corrected by LSR (1.00C) from Pt111
C3H2X2(504) C3H2X2(504) [Pt]C=CC#[Pt] 38.05
578.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
6.28 19.54 12.44 16.46 19.45 20.87
Gas phase thermo for [C]C=C from Thermo group additivity estimation:
group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(CdJ2_singlet-Cds) +
radical(CJ3). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*R) + H298(adsorptionPt111(C=*(=C))) Binding energy corrected
by LSR (1.25C) from Pt111
C3HX2(578) C3HX2(578) [Pt]=C=CC#[Pt] 37.04
349.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-44.84 27.57 12.79 18.53 26.99 31.04
Gas phase thermo for [CH]C[O] from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CCOJ) +
radical(CCJ2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) + H298(adsorptionPt111(O-*CR3)) Binding
energy corrected by LSR (0.50C+0.50O) from Pt111
C2H3OX2(349) C2H3OX2(349) [Pt]OCC=[Pt] 43.04
514.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-48.93 31.54 15.35 17.35 23.05 25.26
Gas phase thermo for [CH2]C[O] from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-CsOsHH) + group(CsJ2_singlet-CsH) + radical(CCOJ) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*CR3) + H298(adsorptionPt111(C#*R)) Binding energy corrected
by LSR (0.75C+0.50O) from Pt111
C2H2OX2(514) C2H2OX2(514) [Pt]OCC#[Pt] 42.04
409.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-159.90 13.62 12.08 17.98 24.64 27.21
Gas phase thermo for formic_acid from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
CH2O2X2(409) CH2O2X2(409) OC([Pt])O[Pt] 46.03
221.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-38.36 17.76 11.60 14.22 18.86 20.77
Thermo library: surfaceThermoNi111 Binding energy corrected by LSR (0.50C) from
Ni111
CH2OX(221) CH2OX(221) OC=[Pt] 30.03
208.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-45.74 9.35 9.19 11.71 14.97 16.19
Thermo library: surfaceThermoNi111 Binding energy corrected by LSR (0.75C) from
Ni111
OC#[Pt](208) OC#[Pt](208) OC#[Pt] 29.02
22.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
29.92 2.62 4.03 5.14 5.73 5.86
Thermo library: surfaceThermoNi111 Binding energy corrected by LSR (1.00C) from
Ni111
CX(22) CX(22) C~[Pt] 12.01
165.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-46.57 14.29 13.82 17.80 22.56 24.80
Thermo library: surfaceThermoNi111 Binding energy corrected by LSR (0.25C) from
Ni111
OC[Pt](165) OC[Pt](165) OC[Pt] 31.03
367.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-82.05 -34.85 11.52 14.43 16.86 16.12
Gas phase thermo for [C-]=[O+][CH2] from Thermo group additivity estimation:
group(O2s-CsCs) + group(Cs-CsCsCsCs) + group(C2dc-O4dcH) + radical(Cs_P) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR) + H298(adsorptionPt111(C#*OR)) Binding energy corrected
by LSR (1.00C) from Pt111
C2H2OX2(367) C2H2OX2(367) [Pt]COC#[Pt] 42.04
112.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-1.40 23.39 7.75 8.02 8.30 8.41
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR () from Pt111
[H][H].[Pt](112) [H][H].[Pt](112) [H][H].[Pt] 2.02
374.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-55.16 37.62 14.54 20.27 30.35 34.97
Gas phase thermo for [CH2]C[O] from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CCOJ) +
radical(CJCO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) + H298(adsorptionPt111(O-*CR3)) Binding energy corrected
by LSR (0.25C+0.50O) from Pt111
[Pt]CCO[Pt](374) [Pt]CCO[Pt](374) [Pt]CCO[Pt] 44.05
1017.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-210.53 36.09 12.06 14.47 18.87 20.28
Gas phase thermo for [C-]=[O+][O+]=[C-] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsCs) + group(C2dc-O4dcH) + group(C2dc-O4dcH) +
radical(Cs_P) + radical(Cs_P). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C#*R) + H298(adsorptionPt111(C#*R)) Binding energy
corrected by LSR (1.50C) from Pt111
C2O2X2(1017) C2O2X2(1017) [Pt]#COOC#[Pt] 56.02
129.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-26.03 39.40 14.08 20.56 31.82 37.36
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR () from Pt111
CC.[Pt](129) CC.[Pt](129) CC.[Pt] 30.07
180.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-66.93 21.49 14.41 21.48 30.72 35.27
Gas phase thermo for CC=O from Thermo group additivity estimation:
group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsH). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2O-*) Binding energy corrected by LSR
(0.25C+0.50O) from Pt111
C2H4OX2(180) C2H4OX2(180) CC([Pt])O[Pt] 44.05
184.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-56.85 30.69 14.84 20.67 29.70 33.76
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR () from Pt111
C2H4OX(184) C2H4OX(184) CC=O.[Pt] 44.05
433.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-118.53 23.30 15.74 22.30 29.50 31.76
Gas phase thermo for [CH]OC=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(C=*ROR)) Binding
energy corrected by LSR (0.75C+0.50O) from Pt111
C2H2O2X3(433) C2H2O2X3(433) [Pt]OC([Pt])OC=[Pt] 58.04
1045.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-127.61 -19.88 12.19 14.74 18.24 19.04
Gas phase thermo for [C-]=[O+]C=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(Cds-CdsCsCs) + group(C2dc-O4dcH) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(C#*OR)) Binding energy corrected
by LSR (1.00C+0.50O) from Pt111
C2HO2X3(1045) C2HO2X3(1045) [Pt]OC([Pt])OC#[Pt] 57.03
27.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-100.48 14.47 13.80 17.48 20.83 21.80
Thermo library: surfaceThermoNi111 Binding energy corrected by LSR (0.25C) from
Ni111
HOCXO(27) HOCXO(27) O=C(O)[Pt] 45.02

Reactions (624)

Reaction families:
































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Reaction Details:




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Reaction Filter:

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

 

Reaction List:

IndexReactionFamily
10. 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
11. 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
12. 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
14. 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
15. 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
16. 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
17. 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
21. 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
26. 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
29. 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
33. 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
34. 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
37. 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
48. 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 [Root_N-4R->N_N-4BrCClFHIOPSSi->H_4CO->C] 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 [Root_N-4R->N_N-4BrCClFHIOPSSi->H_4CO->C] ! family: CO_Disproportionation HCO(14)+CH3(9)<=>CO(6)+CH4(1) 4.000000e+13 0.000 0.000
51. 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
52. 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
54. 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 318 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 318 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
57. 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
58. 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_r1 + C2H5 <=> CH4 + C2H4 in Disproportionation/training This reaction matched rate rule [Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_1CNS->C_Sp-2R!H-1C_2R!H->C] 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_r1 + C2H5 <=> CH4 + C2H4 in Disproportionation/training ! This reaction matched rate rule [Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_4CNS->C_1CNS->C_Sp-2R!H-1C_2R!H->C] ! family: Disproportionation CH3(9)+C2H5(12)<=>CH4(1)+C2H4(17) 6.570000e+14 -0.680 0.000
172. OH(16) + HCO(14) H2O(4) + CO(6) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->N_N-4BrCClFHIOPSSi->H_N-4CO->C',), comment="""Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_N-4CO->C""")
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); ! Estimated from node Root_N-4R->N_N-4BrCClFHIOPSSi->H_N-4CO->C OH(16)+HCO(14)<=>H2O(4)+CO(6) 3.010000e+13 0.000 0.000
175. 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 311 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 311 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
176. 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
178. 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 367 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 367 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
182. 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 [Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_1CNS->C_2R!H->C] 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 [Root_N-4R->H_4CNOS-u1_N-1R!H->O_4CNOS->O_Sp-2R!H-1CNS_1CNS->C_2R!H->C] ! family: Disproportionation OH(16)+C2H5(12)<=>H2O(4)+C2H4(17) 7.230000e+13 0.000 0.000
185. 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 [Root_N-4R->N_4BrCClFHIOPSSi->H] 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 [Root_N-4R->N_4BrCClFHIOPSSi->H] ! family: CO_Disproportionation H(11)+HCO(14)<=>H2(5)+CO(6) 9.030000e+13 0.000 0.000
188. 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
190. 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 309 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 309 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
193. 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 [Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_1CN->C_2R!H->C] 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 [Root_4R->H_Sp-2R!H-1R!H_2R!H-u1_N-1R!H->O_1CN->C_2R!H->C] ! family: Disproportionation H(11)+C2H5(12)<=>H2(5)+C2H4(17) 1.083000e+13 0.000 0.000
197. 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 [Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_Sp-5C-4CO_4CO->C] 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 [Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_5R!H->C_Sp-5C-4CO_4CO->C] ! family: CO_Disproportionation HCO(14)+C2H5(12)<=>CO(6)+C2H6(7) 4.300000e+13 0.000 0.000
199. 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 [Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_N-5R!H->C_5BrClFINOPSSi->O_4CO->C_N-Sp-5O-4C] 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 [Root_N-4R->N_N-4BrCClFHIOPSSi->H_Ext-4CO-R_N-5R!H->C_5BrClFINOPSSi->O_4CO->C_N-Sp-5O-4C] ! family: CO_Disproportionation HCO(14)+HCO(14)<=>CO(6)+CH2O(8) 1.800000e+13 0.000 0.000
230. 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 325 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 325 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
233. 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 [Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_1CNS->C] 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 [Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_N-5R!H->O_Sp-5CS-4CCNSS_1CNS->C] ! family: Disproportionation C2H5(12)+C2H5(12)<=>C2H4(17)+C2H6(7) 6.900000e+13 -0.350 0.000
287. HCO(14) + C2H5(12) CH2O(8) + C2H4(17) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.9
Arrhenius(A=(8.67e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O_1CNS->C',), comment="""Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O_1CNS->C Multiplied by reaction path degeneracy 3.0""")
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); ! Estimated from node Root_N-4R->H_4CNOS-u1_N-1R!H->O_N-4CNOS->O_Ext-4CNS-R_N-Sp-5R!H#4CCCNNNSSS_N-2R!H->S_5R!H->O_1CNS->C ! Multiplied by reaction path degeneracy 3.0 HCO(14)+C2H5(12)<=>CH2O(8)+C2H4(17) 8.670000e+12 0.000 0.000
184. site(18) + H2O(4) O.[Pt](111) Surface_Adsorption_vdW
T/[K] 500100015002000
Sticking Coefficient +0.10+0.10+0.10+0.10
StickingCoefficient(A=0.1, n=0, Ea=(0,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Matched reaction 5 H2O + X <=> H2OX in Surface_Adsorption_vdW/training This reaction matched rate rule [H2O;VacantSite] family: Surface_Adsorption_vdW metal: None""")
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), O.[Pt](111); H2O(4), O.[Pt](111); ! Matched reaction 5 H2O + X <=> H2OX in Surface_Adsorption_vdW/training ! This reaction matched rate rule [H2O;VacantSite] ! family: Surface_Adsorption_vdW ! metal: None site(18)+H2O(4)<=>O.[Pt](111) 1.000e-01 0.000 0.000 STICK
1. site(18) + site(18) + H2(5) HX(19) + HX(19) Surface/Methane/Deutschmann_Ni
T/[K] 500100015002000
Sticking Coefficient +0.03+0.03+0.03+0.03
StickingCoefficient(A=0.032, n=0, Ea=(0,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = -30.35
G298 (kcal/mol) = -13.50
! Library reaction: Surface/Methane/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
347. site(18) + H(11) HX(19) Surface_Adsorption_Single
T/[K] 500100015002000
Sticking Coefficient +0.85+0.85+0.85+0.85
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Average of [Average of [From training reaction 48 used for N=O;VacantSite]] Estimated using template [Adsorbate;VacantSite] for rate rule [H;VacantSite] Euclidian distance = 1.0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -63.37
S298 (cal/mol*K) = -26.98
G298 (kcal/mol) = -55.33
! Template reaction: Surface_Adsorption_Single ! Flux pairs: site(18), HX(19); H(11), HX(19); ! Average of [Average of [From training reaction 48 used for N=O;VacantSite]] ! Estimated using template [Adsorbate;VacantSite] for rate rule [H;VacantSite] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Single site(18)+H(11)<=>HX(19) 8.500e-01 0.000 0.000 STICK
59. site(18) + site(18) + CH4(1) HX(19) + C[Pt](52) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.02+0.03+0.04+0.04
StickingCoefficient(A=0.06, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Average of [From training reaction 1 used for H2;VacantSite1;VacantSite2] Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -0.79
S298 (cal/mol*K) = -35.96
G298 (kcal/mol) = 9.93
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH4(1), C[Pt](52); site(18), HX(19); site(18), HX(19); ! Average of [From training reaction 1 used for H2;VacantSite1;VacantSite2] ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Adsorption_Dissociative site(18)+site(18)+CH4(1)<=>HX(19)+C[Pt](52) 6.000e-02 0.000 1.195 STICK
234. site(18) + site(18) + C2H6(7) C[Pt](52) + C[Pt](52) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.00+0.00
StickingCoefficient(A=0.015, n=0, Ea=(23.2009,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Average of [From training reaction 1 used for H2;VacantSite1;VacantSite2] Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative Ea raised from 22.9 to 23.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 5.48
S298 (cal/mol*K) = -38.71
G298 (kcal/mol) = 17.02
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H6(7), C[Pt](52); site(18), C[Pt](52); site(18), C[Pt](52); ! Average of [From training reaction 1 used for H2;VacantSite1;VacantSite2] ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 22.9 to 23.2 kJ/mol to match endothermicity of reaction. site(18)+site(18)+C2H6(7)<=>C[Pt](52)+C[Pt](52) 1.500e-02 0.000 5.545 STICK
316. site(18) + CH3(9) C[Pt](52) Surface_Adsorption_Single
T/[K] 500100015002000
Sticking Coefficient +0.85+0.85+0.85+0.85
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Average of [Average of [From training reaction 48 used for N=O;VacantSite]] Estimated using template [Adsorbate;VacantSite] for rate rule [CH2-H;VacantSite] Euclidian distance = 2.0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -42.48
S298 (cal/mol*K) = -38.41
G298 (kcal/mol) = -31.04
! Template reaction: Surface_Adsorption_Single ! Flux pairs: site(18), C[Pt](52); CH3(9), C[Pt](52); ! Average of [Average of [From training reaction 48 used for N=O;VacantSite]] ! Estimated using template [Adsorbate;VacantSite] for rate rule [CH2-H;VacantSite] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Single site(18)+CH3(9)<=>C[Pt](52) 8.500e-01 0.000 0.000 STICK
183. site(18) + site(18) + H2O(4) HX(19) + HOX(23) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.01+0.02+0.02+0.02
StickingCoefficient(A=0.03, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Average of [From training reaction 1 used for H2;VacantSite1;VacantSite2] Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [H2O;VacantSite1;VacantSite2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -10.01
S298 (cal/mol*K) = -39.10
G298 (kcal/mol) = 1.65
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: H2O(4), HOX(23); site(18), HX(19); site(18), HX(19); ! Average of [From training reaction 1 used for H2;VacantSite1;VacantSite2] ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [H2O;VacantSite1;VacantSite2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Dissociative site(18)+site(18)+H2O(4)<=>HX(19)+HOX(23) 3.000e-02 0.000 1.195 STICK
387. site(18) + site(18) + CH3OH(13) HOX(23) + C[Pt](52) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.01+0.01+0.01
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Average of [From training reaction 1 used for H2;VacantSite1;VacantSite2] Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -15.64
S298 (cal/mol*K) = -43.79
G298 (kcal/mol) = -2.59
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH3OH(13), C[Pt](52); site(18), HOX(23); site(18), HOX(23); ! Average of [From training reaction 1 used for H2;VacantSite1;VacantSite2] ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative site(18)+site(18)+CH3OH(13)<=>HOX(23)+C[Pt](52) 1.500e-02 0.000 1.195 STICK
445. site(18) + OH(16) HOX(23) Surface_Adsorption_Single
T/[K] 500100015002000
Sticking Coefficient +0.85+0.85+0.85+0.85
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Average of [Average of [From training reaction 48 used for N=O;VacantSite]] Estimated using template [Adsorbate;VacantSite] for rate rule [O-H;VacantSite] Euclidian distance = 2.0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -65.40
S298 (cal/mol*K) = -38.42
G298 (kcal/mol) = -53.95
! Template reaction: Surface_Adsorption_Single ! Flux pairs: site(18), HOX(23); OH(16), HOX(23); ! Average of [Average of [From training reaction 48 used for N=O;VacantSite]] ! Estimated using template [Adsorbate;VacantSite] for rate rule [O-H;VacantSite] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Single site(18)+OH(16)<=>HOX(23) 8.500e-01 0.000 0.000 STICK
452. site(18) + O.[Pt](111) HX(19) + HOX(23) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+8.7+11.0+12.2
SurfaceArrhenius(A=(4.879e+15,'m^2/(mol*s)'), n=0, Ea=(1.39,'eV/molecule'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 14 H2O* + X_4 <=> OH* + H* in Surface_Dissociation_vdW/training This reaction matched rate rule [O-H;VacantSite] family: Surface_Dissociation_vdW metal: None""")
H298 (kcal/mol) = -4.84
S298 (cal/mol*K) = -16.63
G298 (kcal/mol) = 0.12
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: O.[Pt](111), HOX(23); O.[Pt](111), HX(19); ! Matched reaction 14 H2O* + X_4 <=> OH* + H* in Surface_Dissociation_vdW/training ! This reaction matched rate rule [O-H;VacantSite] ! family: Surface_Dissociation_vdW ! metal: None site(18)+O.[Pt](111)<=>HX(19)+HOX(23) 4.879000e+19 0.000 32.054
60. site(18) + CH4(1) C.[Pt](53) Surface_Adsorption_vdW
T/[K] 500100015002000
Sticking Coefficient +0.01+0.01+0.01+0.01
StickingCoefficient(A=0.008, n=0, Ea=(0,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Matched reaction 11 CH4 + X <=> CH4X in Surface_Adsorption_vdW/training This reaction matched rate rule [Adsorbate;VacantSite] family: Surface_Adsorption_vdW metal: None""")
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), C.[Pt](53); CH4(1), C.[Pt](53); ! Matched reaction 11 CH4 + X <=> CH4X in Surface_Adsorption_vdW/training ! This reaction matched rate rule [Adsorbate;VacantSite] ! family: Surface_Adsorption_vdW ! metal: None site(18)+CH4(1)<=>C.[Pt](53) 8.000e-03 0.000 0.000 STICK
469. O.[Pt](111) + C[Pt](52) HOX(23) + C.[Pt](53) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [H2O;*C-3R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -42.09 kJ/mol Ea raised from -13.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -6.36
S298 (cal/mol*K) = 12.42
G298 (kcal/mol) = -10.06
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: C[Pt](52), C.[Pt](53); O.[Pt](111), HOX(23); ! Estimated using template [Donating;Abstracting] for rate rule [H2O;*C-3R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -42.09 kJ/mol ! Ea raised from -13.3 to 0.0 kJ/mol. O.[Pt](111)+C[Pt](52)<=>HOX(23)+C.[Pt](53) 2.000000e+17 0.000 0.000
472. site(18) + C.[Pt](53) HX(19) + C[Pt](52) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.6+14.5+15.5+16.0
SurfaceArrhenius(A=(1.54e+21,'cm^2/(mol*s)'), n=0.087, Ea=(55.8,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Matched reaction 12 CH4* + X_4 <=> CH3* + H* in Surface_Dissociation_vdW/training This reaction matched rate rule [C-H;VacantSite] family: Surface_Dissociation_vdW metal: None""")
H298 (kcal/mol) = 1.52
S298 (cal/mol*K) = -29.05
G298 (kcal/mol) = 10.18
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: C.[Pt](53), HX(19); C.[Pt](53), C[Pt](52); ! Matched reaction 12 CH4* + X_4 <=> CH3* + H* in Surface_Dissociation_vdW/training ! This reaction matched rate rule [C-H;VacantSite] ! family: Surface_Dissociation_vdW ! metal: None site(18)+C.[Pt](53)<=>HX(19)+C[Pt](52) 1.540000e+21 0.087 13.337
3. site(18) + CO(6) OCX(21) Surface/Methane/Deutschmann_Ni
T/[K] 500100015002000
Sticking Coefficient +0.50+0.50+0.50+0.50
StickingCoefficient(A=0.5, n=0, Ea=(0,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = -31.17
S298 (cal/mol*K) = -36.16
G298 (kcal/mol) = -20.40
! Library reaction: Surface/Methane/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/Methane/Deutschmann_Ni
T/[K] 500100015002000
Sticking Coefficient +0.01+0.01+0.01+0.01
StickingCoefficient(A=0.0436, n=-0.206, Ea=(1500,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = -105.28
S298 (cal/mol*K) = -41.80
G298 (kcal/mol) = -92.82
! Library reaction: Surface/Methane/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
169. site(18) + site(18) + CO2(3) OX(20) + OCX(21) Surface_Adsorption_Dissociative_Double
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.00+0.00
StickingCoefficient(A=0.02, n=0, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [CO2;VacantSite1;VacantSite2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Dissociative_Double""")
H298 (kcal/mol) = -16.20
S298 (cal/mol*K) = -36.42
G298 (kcal/mol) = -5.35
! Template reaction: Surface_Adsorption_Dissociative_Double ! Flux pairs: CO2(3), OCX(21); site(18), OX(20); site(18), OX(20); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [CO2;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Dissociative_Double site(18)+site(18)+CO2(3)<=>OX(20)+OCX(21) 2.000e-02 0.000 10.000 STICK
482. site(18) + HOX(23) OX(20) + HX(19) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+9.4+12.2+13.6
SurfaceArrhenius(A=(7.452e+17,'m^2/(mol*s)'), n=0, Ea=(1.68,'eV/molecule'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 15 HOX_1 + Ni_4 <=> OX_3 + HX_5 in Surface_Dissociation/training This reaction matched rate rule [O-H;VacantSite] family: Surface_Dissociation metal: None""")
H298 (kcal/mol) = -7.38
S298 (cal/mol*K) = -1.49
G298 (kcal/mol) = -6.94
! Template reaction: Surface_Dissociation ! Flux pairs: HOX(23), OX(20); HOX(23), HX(19); ! Matched reaction 15 HOX_1 + Ni_4 <=> OX_3 + HX_5 in Surface_Dissociation/training ! This reaction matched rate rule [O-H;VacantSite] ! family: Surface_Dissociation ! metal: None site(18)+HOX(23)<=>OX(20)+HX(19) 7.452000e+21 0.000 38.742
485. OX(20) + C.[Pt](53) HOX(23) + C[Pt](52) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+15.6+17.2+18.0
SurfaceArrhenius(A=(5.62e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92700,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Matched reaction 21 CH4* + O* <=> CH3* + OH_4* in Surface_Abstraction_vdW/training This reaction matched rate rule [C-R;*=O] family: Surface_Abstraction_vdW metal: None""")
H298 (kcal/mol) = 8.90
S298 (cal/mol*K) = -27.56
G298 (kcal/mol) = 17.12
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C.[Pt](53), C[Pt](52); OX(20), HOX(23); ! Matched reaction 21 CH4* + O* <=> CH3* + OH_4* in Surface_Abstraction_vdW/training ! This reaction matched rate rule [C-R;*=O] ! family: Surface_Abstraction_vdW ! metal: None OX(20)+C.[Pt](53)<=>HOX(23)+C[Pt](52) 5.620000e+24 -0.101 22.156
488. OX(20) + O.[Pt](111) HOX(23) + HOX(23) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218400,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Matched reaction 34 H2O* + O* <=> OH_2* + OH_4* in Surface_Abstraction_vdW/training This reaction matched rate rule [O-R;*=O] family: Surface_Abstraction_vdW metal: None""")
H298 (kcal/mol) = 2.54
S298 (cal/mol*K) = -15.14
G298 (kcal/mol) = 7.06
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: O.[Pt](111), HOX(23); OX(20), HOX(23); ! Matched reaction 34 H2O* + O* <=> OH_2* + OH_4* in Surface_Abstraction_vdW/training ! This reaction matched rate rule [O-R;*=O] ! family: Surface_Abstraction_vdW ! metal: None OX(20)+O.[Pt](111)<=>HOX(23)+HOX(23) 8.140000e+24 -0.274 52.199
170. site(18) + CO2(3) CO2X(24) Surface_Adsorption_vdW
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.00+0.00
StickingCoefficient(A=7e-06, n=0, Ea=(0,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Matched reaction 7 CO2 + X <=> CO2X in Surface_Adsorption_vdW/training This reaction matched rate rule [O;VacantSite] family: Surface_Adsorption_vdW metal: None""")
H298 (kcal/mol) = -8.86
S298 (cal/mol*K) = -26.80
G298 (kcal/mol) = -0.87
! Template reaction: Surface_Adsorption_vdW ! Flux pairs: site(18), CO2X(24); CO2(3), CO2X(24); ! Matched reaction 7 CO2 + X <=> CO2X in Surface_Adsorption_vdW/training ! This reaction matched rate rule [O;VacantSite] ! family: Surface_Adsorption_vdW ! metal: None site(18)+CO2(3)<=>CO2X(24) 7.000e-06 0.000 0.000 STICK
518. OX(20) + OCX(21) site(18) + CO2X(24) Surface_Dissociation_Double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.1+13.3+14.4+15.0
SurfaceArrhenius(A=(4.06e+16,'m^2/(mol*s)'), n=0, Ea=(0.65,'eV/molecule'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 9 CO* + O* <=> CO2* + X_4 in Surface_Dissociation_Double_vdW/training This reaction matched rate rule [CO2;VacantSite] family: Surface_Dissociation_Double_vdW metal: None""")
H298 (kcal/mol) = 7.35
S298 (cal/mol*K) = 9.61
G298 (kcal/mol) = 4.48
! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: OCX(21), CO2X(24); OX(20), CO2X(24); ! Matched reaction 9 CO* + O* <=> CO2* + X_4 in Surface_Dissociation_Double_vdW/training ! This reaction matched rate rule [CO2;VacantSite] ! family: Surface_Dissociation_Double_vdW ! metal: None OX(20)+OCX(21)<=>site(18)+CO2X(24) 4.060000e+20 0.000 14.989
292. site(18) + site(18) + CH2O(8) OX(20) + CH2X(151) Surface_Adsorption_Dissociative_Double
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.00+0.00
StickingCoefficient(A=0.01, n=0, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [OC;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative_Double""")
H298 (kcal/mol) = -22.23
S298 (cal/mol*K) = -44.34
G298 (kcal/mol) = -9.02
! Template reaction: Surface_Adsorption_Dissociative_Double ! Flux pairs: CH2O(8), CH2X(151); site(18), OX(20); site(18), OX(20); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [OC;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative_Double site(18)+site(18)+CH2O(8)<=>OX(20)+CH2X(151) 1.000e-02 0.000 10.000 STICK
450. site(18) + site(18) + C2H4(17) CH2X(151) + CH2X(151) Surface_Adsorption_Dissociative_Double
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.00+0.00
StickingCoefficient(A=0.01, n=0, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [CC;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative_Double""")
H298 (kcal/mol) = -4.05
S298 (cal/mol*K) = -43.77
G298 (kcal/mol) = 8.99
! Template reaction: Surface_Adsorption_Dissociative_Double ! Flux pairs: C2H4(17), CH2X(151); site(18), CH2X(151); site(18), CH2X(151); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [CC;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative_Double site(18)+site(18)+C2H4(17)<=>CH2X(151)+CH2X(151) 1.000e-02 0.000 10.000 STICK
468. HX(19) + CH2X(151) site(18) + C[Pt](52) 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 [CH3;VacantSite] family: Surface_Dissociation metal: None""")
H298 (kcal/mol) = -0.17
S298 (cal/mol*K) = 3.35
G298 (kcal/mol) = -1.17
! Template reaction: Surface_Dissociation ! Flux pairs: CH2X(151), C[Pt](52); HX(19), C[Pt](52); ! Matched reaction 16 CH2X_3 + HX_5 <=> CH3X_1 + Ni_4 in Surface_Dissociation/training ! This reaction matched rate rule [CH3;VacantSite] ! family: Surface_Dissociation ! metal: None HX(19)+CH2X(151)<=>site(18)+C[Pt](52) 3.090000e+23 -0.087 13.671
473. CH2X(151) + C.[Pt](53) C[Pt](52) + C[Pt](52) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+7.5+9.6+10.6
SurfaceArrhenius(A=(8.81344e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 1.35
S298 (cal/mol*K) = -25.70
G298 (kcal/mol) = 9.01
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C.[Pt](53), C[Pt](52); CH2X(151), C[Pt](52); ! Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW CH2X(151)+C.[Pt](53)<=>C[Pt](52)+C[Pt](52) 8.813437e+16 0.210 27.823
486. O.[Pt](111) + CH2X(151) HOX(23) + C[Pt](52) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+7.2+9.3+10.3
SurfaceArrhenius(A=(4.40672e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 40 used for O-R;*=C=R] Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -5.01
S298 (cal/mol*K) = -13.28
G298 (kcal/mol) = -1.05
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2X(151), C[Pt](52); O.[Pt](111), HOX(23); ! Average of [From training reaction 40 used for O-R;*=C=R] ! Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O.[Pt](111)+CH2X(151)<=>HOX(23)+C[Pt](52) 4.406719e+16 0.210 27.823
513. HOX(23) + CH2X(151) OX(20) + C[Pt](52) 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 [O;*-C-H] family: Surface_Abstraction metal: None 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) = 33.92 kJ/mol""")
H298 (kcal/mol) = -7.55
S298 (cal/mol*K) = 1.86
G298 (kcal/mol) = -8.11
! Template reaction: Surface_Abstraction ! Flux pairs: CH2X(151), C[Pt](52); HOX(23), OX(20); ! Matched reaction 24 CH2X_1 + HOX_3 <=> CH3X_4 + OX_5 in Surface_Abstraction/training ! This reaction matched rate rule [O;*-C-H] ! family: Surface_Abstraction ! metal: None ! 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) = 33.92 kJ/mol HOX(23)+CH2X(151)<=>OX(20)+C[Pt](52) 1.390000e+21 0.101 4.541
540. HX(19) + CHX(25) site(18) + CH2X(151) 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=(81000,'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 [CH2;VacantSite] family: Surface_Dissociation metal: None""")
H298 (kcal/mol) = 9.64
S298 (cal/mol*K) = 0.95
G298 (kcal/mol) = 9.36
! Template reaction: Surface_Dissociation ! Flux pairs: CHX(25), CH2X(151); HX(19), CH2X(151); ! Matched reaction 18 CHX_3 + HX_5 <=> CH2X_1 + Ni_4 in Surface_Dissociation/training ! This reaction matched rate rule [CH2;VacantSite] ! family: Surface_Dissociation ! metal: None HX(19)+CHX(25)<=>site(18)+CH2X(151) 9.770000e+24 -0.087 19.359
543. CHX(25) + C.[Pt](53) CH2X(151) + C[Pt](52) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+7.5+9.6+10.6
SurfaceArrhenius(A=(8.81344e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#CH] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 11.16
S298 (cal/mol*K) = -28.09
G298 (kcal/mol) = 19.54
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C.[Pt](53), C[Pt](52); CHX(25), CH2X(151); ! Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for ! O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#CH] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW CHX(25)+C.[Pt](53)<=>CH2X(151)+C[Pt](52) 8.813437e+16 0.210 27.823
545. O.[Pt](111) + CHX(25) HOX(23) + CH2X(151) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+7.2+9.3+10.3
SurfaceArrhenius(A=(4.40672e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Average of [Average of [From training reaction 40 used for O-R;*=C=R]] Estimated using template [O-R;*C] for rate rule [O-R;*#CH] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 4.81
S298 (cal/mol*K) = -15.67
G298 (kcal/mol) = 9.48
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CHX(25), CH2X(151); O.[Pt](111), HOX(23); ! Average of [Average of [From training reaction 40 used for O-R;*=C=R]] ! Estimated using template [O-R;*C] for rate rule [O-R;*#CH] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O.[Pt](111)+CHX(25)<=>HOX(23)+CH2X(151) 4.406719e+16 0.210 27.823
552. HOX(23) + CHX(25) OX(20) + CH2X(151) 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 [O;*=C-H] family: Surface_Abstraction metal: None 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) = -10.13 kJ/mol""")
H298 (kcal/mol) = 2.26
S298 (cal/mol*K) = -0.53
G298 (kcal/mol) = 2.42
! Template reaction: Surface_Abstraction ! Flux pairs: CHX(25), CH2X(151); HOX(23), OX(20); ! Matched reaction 26 CHX_1 + HOX_3 <=> CH2X_4 + OX_5 in Surface_Abstraction/training ! This reaction matched rate rule [O;*=C-H] ! family: Surface_Abstraction ! metal: None ! 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) = -10.13 kJ/mol HOX(23)+CHX(25)<=>OX(20)+CH2X(151) 4.400000e+22 0.101 10.134
557. CH2X(151) + CH2X(151) CHX(25) + C[Pt](52) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 24 used for C=*;*OH] Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, 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(151), CHX(25); CH2X(151), C[Pt](52); ! Average of [From training reaction 24 used for C=*;*OH] ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -44.04 kJ/mol CH2X(151)+CH2X(151)<=>CHX(25)+C[Pt](52) 2.780000e+21 0.101 4.541
438. site(18) + site(18) + CH3CHO(15) OX(20) + C2H4X(183) Surface_Adsorption_Dissociative_Double
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.00+0.00
StickingCoefficient(A=0.01, n=0, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [OC;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative_Double""")
H298 (kcal/mol) = -19.48
S298 (cal/mol*K) = -47.05
G298 (kcal/mol) = -5.46
! Template reaction: Surface_Adsorption_Dissociative_Double ! Flux pairs: CH3CHO(15), C2H4X(183); site(18), OX(20); site(18), OX(20); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [OC;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative_Double site(18)+site(18)+CH3CHO(15)<=>OX(20)+C2H4X(183) 1.000e-02 0.000 10.000 STICK
564. site(18) + C2H4X(183) CHX(25) + C[Pt](52) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Average of [From training reaction 48 used for C-H;VacantSite + Average of [From training reaction 4 used for C-OH;VacantSite]] Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 4.99
S298 (cal/mol*K) = -1.35
G298 (kcal/mol) = 5.39
! Template reaction: Surface_Dissociation ! Flux pairs: C2H4X(183), C[Pt](52); C2H4X(183), CHX(25); ! Average of [From training reaction 48 used for C-H;VacantSite + Average of [From training reaction 4 used for C-OH;VacantSite]] ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(18)+C2H4X(183)<=>CHX(25)+C[Pt](52) 7.359755e+22 -0.106 6.489
567. CHX(25) + C.[Pt](53) HX(19) + C2H4X(183) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+7.5+9.6+10.6
SurfaceArrhenius(A=(8.81344e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#CH] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -3.47
S298 (cal/mol*K) = -27.70
G298 (kcal/mol) = 4.79
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C.[Pt](53), C2H4X(183); CHX(25), HX(19); ! Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for ! O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#CH] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW CHX(25)+C.[Pt](53)<=>HX(19)+C2H4X(183) 8.813437e+16 0.210 27.823
578. site(18) + C2H4X(183) HX(19) + CC#[Pt](226) 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,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 48 used for C-H;VacantSite Exact match found for rate rule [C-H;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -21.26
S298 (cal/mol*K) = -1.17
G298 (kcal/mol) = -20.91
! Template reaction: Surface_Dissociation ! Flux pairs: C2H4X(183), CC#[Pt](226); C2H4X(183), HX(19); ! From training reaction 48 used for C-H;VacantSite ! Exact match found for rate rule [C-H;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(18)+C2H4X(183)<=>HX(19)+CC#[Pt](226) 3.710000e+21 0.000 0.000
587. C.[Pt](53) + CC#[Pt](226) C[Pt](52) + C2H4X(183) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+7.5+9.6+10.6
SurfaceArrhenius(A=(8.81344e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 22.78
S298 (cal/mol*K) = -27.87
G298 (kcal/mol) = 31.09
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CC#[Pt](226), C2H4X(183); C.[Pt](53), C[Pt](52); ! Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for ! O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW C.[Pt](53)+CC#[Pt](226)<=>C[Pt](52)+C2H4X(183) 8.813437e+16 0.210 27.823
591. O.[Pt](111) + CC#[Pt](226) HOX(23) + C2H4X(183) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+7.2+9.3+10.3
SurfaceArrhenius(A=(4.40672e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Average of [Average of [From training reaction 40 used for O-R;*=C=R]] Estimated using template [O-R;*C] for rate rule [O-R;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 16.42
S298 (cal/mol*K) = -15.45
G298 (kcal/mol) = 21.03
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CC#[Pt](226), C2H4X(183); O.[Pt](111), HOX(23); ! Average of [Average of [From training reaction 40 used for O-R;*=C=R]] ! Estimated using template [O-R;*C] for rate rule [O-R;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O.[Pt](111)+CC#[Pt](226)<=>HOX(23)+C2H4X(183) 4.406719e+16 0.210 27.823
602. HOX(23) + CC#[Pt](226) OX(20) + C2H4X(183) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.9+15.9+16.9+17.5
SurfaceArrhenius(A=(4.4e+18,'m^2/(mol*s)'), n=0.101, Ea=(58.061,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 26 used for C#*;*OH Exact match found for rate rule [C#*;*OH] Euclidian distance = 0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: This direction matched an entry in Surface_Abstraction, the other was just an estimate. dGrxn(298 K) = 58.45 kJ/mol""")
H298 (kcal/mol) = 13.88
S298 (cal/mol*K) = -0.31
G298 (kcal/mol) = 13.97
! Template reaction: Surface_Abstraction ! Flux pairs: CC#[Pt](226), C2H4X(183); HOX(23), OX(20); ! From training reaction 26 used for C#*;*OH ! Exact match found for rate rule [C#*;*OH] ! Euclidian distance = 0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! This direction matched an entry in Surface_Abstraction, the other was just an estimate. ! dGrxn(298 K) = 58.45 kJ/mol HOX(23)+CC#[Pt](226)<=>OX(20)+C2H4X(183) 4.400000e+22 0.101 13.877
611. CH2X(151) + C2H4X(183) C[Pt](52) + CC#[Pt](226) 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=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 24 used for C=*;*OH] Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -92.37 kJ/mol""")
H298 (kcal/mol) = -21.43
S298 (cal/mol*K) = 2.17
G298 (kcal/mol) = -22.08
! Template reaction: Surface_Abstraction ! Flux pairs: C2H4X(183), CC#[Pt](226); CH2X(151), C[Pt](52); ! Average of [From training reaction 24 used for C=*;*OH] ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -92.37 kJ/mol CH2X(151)+C2H4X(183)<=>C[Pt](52)+CC#[Pt](226) 1.390000e+21 0.101 4.541
617. CHX(25) + C2H4X(183) CH2X(151) + CC#[Pt](226) 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=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 26 used for C#*;*OH] Estimated using template [C#*;*R-H] for rate rule [C#*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -48.32 kJ/mol""")
H298 (kcal/mol) = -11.62
S298 (cal/mol*K) = -0.22
G298 (kcal/mol) = -11.55
! Template reaction: Surface_Abstraction ! Flux pairs: C2H4X(183), CC#[Pt](226); CHX(25), CH2X(151); ! Average of [From training reaction 26 used for C#*;*OH] ! Estimated using template [C#*;*R-H] for rate rule [C#*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -48.32 kJ/mol CHX(25)+C2H4X(183)<=>CH2X(151)+CC#[Pt](226) 4.400000e+22 0.101 10.134
437. site(18) + site(18) + CH3CHO(15) HX(19) + C2H3OX(182) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.01+0.01+0.01
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Average of [From training reaction 1 used for H2;VacantSite1;VacantSite2] Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -39.36
S298 (cal/mol*K) = -36.08
G298 (kcal/mol) = -28.60
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH3CHO(15), C2H3OX(182); site(18), HX(19); site(18), HX(19); ! Average of [From training reaction 1 used for H2;VacantSite1;VacantSite2] ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative site(18)+site(18)+CH3CHO(15)<=>HX(19)+C2H3OX(182) 1.500e-02 0.000 1.195 STICK
501. site(18) + C2H3OX(182) OCX(21) + C[Pt](52) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Average of [From training reaction 48 used for C-H;VacantSite + Average of [From training reaction 4 used for C-OH;VacantSite]] Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 3.02
S298 (cal/mol*K) = -7.33
G298 (kcal/mol) = 5.20
! Template reaction: Surface_Dissociation ! Flux pairs: C2H3OX(182), C[Pt](52); C2H3OX(182), OCX(21); ! Average of [From training reaction 48 used for C-H;VacantSite + Average of [From training reaction 4 used for C-OH;VacantSite]] ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(18)+C2H3OX(182)<=>OCX(21)+C[Pt](52) 7.359755e+22 -0.106 6.489
508. OCX(21) + C.[Pt](53) HX(19) + C2H3OX(182) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+7.5+9.6+10.6
SurfaceArrhenius(A=(8.81344e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 40 used for O-R;*=C=R] Estimated using an average for rate rule [AdsorbateVdW;*=C=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -1.49
S298 (cal/mol*K) = -21.72
G298 (kcal/mol) = 4.98
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: OCX(21), C2H3OX(182); C.[Pt](53), HX(19); ! Average of [From training reaction 40 used for O-R;*=C=R] ! Estimated using an average for rate rule [AdsorbateVdW;*=C=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW OCX(21)+C.[Pt](53)<=>HX(19)+C2H3OX(182) 8.813437e+16 0.210 27.823
595. CHX(25) + C2H3OX(182) OCX(21) + C2H4X(183) 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=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [Average of [From training reaction 26 used for C#*;*OH]] Estimated using template [C#*;Donating] for rate rule [C#*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -0.82 kJ/mol""")
H298 (kcal/mol) = -1.98
S298 (cal/mol*K) = -5.98
G298 (kcal/mol) = -0.20
! Template reaction: Surface_Abstraction ! Flux pairs: CHX(25), C2H4X(183); C2H3OX(182), OCX(21); ! Average of [Average of [From training reaction 26 used for C#*;*OH]] ! Estimated using template [C#*;Donating] for rate rule [C#*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -0.82 kJ/mol CHX(25)+C2H3OX(182)<=>OCX(21)+C2H4X(183) 4.400000e+22 0.101 10.134
641. C2H3OX2(242) OX(20) + CC#[Pt](226) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+7.2+9.0+9.9
SurfaceArrhenius(A=(2.202e+12,'1/s'), n=0.09, Ea=(103.497,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 1 used for Combined Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = 1.78
S298 (cal/mol*K) = -3.87
G298 (kcal/mol) = 2.93
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: C2H3OX2(242), CC#[Pt](226); C2H3OX2(242), OX(20); ! From training reaction 1 used for Combined ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation C2H3OX2(242)<=>OX(20)+CC#[Pt](226) 2.202000e+12 0.090 24.736
668. site(18) + C2H3OX(182) C2H3OX2(242) Surface_DoubleBond_to_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.7+17.1+17.2+17.3
SurfaceArrhenius(A=(4.27e+15,'m^2/(mol*s)'), n=0.549, Ea=(4.184,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_DoubleBond_to_Bidentate""")
H298 (kcal/mol) = -3.16
S298 (cal/mol*K) = -8.27
G298 (kcal/mol) = -0.69
! Template reaction: Surface_DoubleBond_to_Bidentate ! Flux pairs: site(18), C2H3OX2(242); C2H3OX(182), C2H3OX2(242); ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_DoubleBond_to_Bidentate site(18)+C2H3OX(182)<=>C2H3OX2(242) 4.270000e+19 0.549 1.000
577. C2H2X2(225) CHX(25) + CHX(25) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+8.2+9.8+10.6
SurfaceArrhenius(A=(7.062e+11,'1/s'), n=0.32, Ea=(88220,'J/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 3 HCCH_2X <=> CHX_3 + CHX_4 in Surface_Bidentate_Dissociation/training This reaction matched rate rule [Combined] family: Surface_Bidentate_Dissociation metal: None""")
H298 (kcal/mol) = 4.44
S298 (cal/mol*K) = -5.63
G298 (kcal/mol) = 6.12
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: C2H2X2(225), CHX(25); C2H2X2(225), CHX(25); ! Matched reaction 3 HCCH_2X <=> CHX_3 + CHX_4 in Surface_Bidentate_Dissociation/training ! This reaction matched rate rule [Combined] ! family: Surface_Bidentate_Dissociation ! metal: None C2H2X2(225)<=>CHX(25)+CHX(25) 7.062000e+11 0.320 21.085
388. site(18) + site(18) + CH3OH(13) HX(19) + CO[Pt](164) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.01+0.01+0.01
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Average of [From training reaction 1 used for H2;VacantSite1;VacantSite2] Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-H;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -18.59
S298 (cal/mol*K) = -45.06
G298 (kcal/mol) = -5.16
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH3OH(13), CO[Pt](164); site(18), HX(19); site(18), HX(19); ! Average of [From training reaction 1 used for H2;VacantSite1;VacantSite2] ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-H;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative site(18)+site(18)+CH3OH(13)<=>HX(19)+CO[Pt](164) 1.500e-02 0.000 1.195 STICK
455. HX(19) + CH2O(8) CO[Pt](164) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.00+0.00
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [Average of [Average of [From training reaction 1 used for *C2;CH2=CH2]] + Average of [Average of [From training reaction 2 used for *C4;CH2=CH2]] + Average of [Average of [From training reaction 3 used for *C6;CH2=CH2]] + Average of [Average of [From training reaction 4 used for *C8;CH2=CH2]] + Average of [Average of [From training reaction 1 used for *C2;CH2=CH2] + Average of [From training reaction 2 used for *C4;CH2=CH2] + Average of [From training reaction 3 used for *C6;CH2=CH2] + Average of [From training reaction 4 used for *C8;CH2=CH2] + Average of [From training reaction 1 used for *C2;CH2=CH2 + From training reaction 2 used for *C4;CH2=CH2 + From training reaction 3 used for *C6;CH2=CH2 + From training reaction 4 used for *C8;CH2=CH2]]] + Average of [Average of [Average of [From training reaction 1 used for *C2;CH2=CH2] + Average of [From training reaction 2 used for *C4;CH2=CH2] + Average of [From training reaction 3 used for *C6;CH2=CH2] + Average of [From training reaction 4 used for *C8;CH2=CH2] + Average of [From training reaction 1 used for *C2;CH2=CH2 + From training reaction 2 used for *C4;CH2=CH2 + From training reaction 3 used for *C6;CH2=CH2 + From training reaction 4 used for *C8;CH2=CH2]] + Average of [Average of [From training reaction 1 used for *C2;CH2=CH2 + From training reaction 2 used for *C4;CH2=CH2 + From training reaction 3 used for *C6;CH2=CH2 + From training reaction 4 used for *C8;CH2=CH2]]]] Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -17.98
S298 (cal/mol*K) = -40.78
G298 (kcal/mol) = -5.83
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(8), CO[Pt](164); HX(19), CO[Pt](164); ! Average of [Average of [Average of [Average of [From training reaction 1 used for *C2;CH2=CH2]] + Average of [Average of [From training reaction 2 ! used for *C4;CH2=CH2]] + Average of [Average of [From training reaction 3 used for *C6;CH2=CH2]] + Average of [Average of [From training reaction 4 ! used for *C8;CH2=CH2]] + Average of [Average of [From training reaction 1 used for *C2;CH2=CH2] + Average of [From training reaction 2 used for ! *C4;CH2=CH2] + Average of [From training reaction 3 used for *C6;CH2=CH2] + Average of [From training reaction 4 used for *C8;CH2=CH2] + Average of ! [From training reaction 1 used for *C2;CH2=CH2 + From training reaction 2 used for *C4;CH2=CH2 + From training reaction 3 used for *C6;CH2=CH2 + From ! training reaction 4 used for *C8;CH2=CH2]]] + Average of [Average of [Average of [From training reaction 1 used for *C2;CH2=CH2] + Average of [From ! training reaction 2 used for *C4;CH2=CH2] + Average of [From training reaction 3 used for *C6;CH2=CH2] + Average of [From training reaction 4 used for ! *C8;CH2=CH2] + Average of [From training reaction 1 used for *C2;CH2=CH2 + From training reaction 2 used for *C4;CH2=CH2 + From training reaction 3 ! used for *C6;CH2=CH2 + From training reaction 4 used for *C8;CH2=CH2]] + Average of [Average of [From training reaction 1 used for *C2;CH2=CH2 + From ! training reaction 2 used for *C4;CH2=CH2 + From training reaction 3 used for *C6;CH2=CH2 + From training reaction 4 used for *C8;CH2=CH2]]]] ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HX(19)+CH2O(8)<=>CO[Pt](164) 5.000e-02 0.000 17.462 STICK
514. site(18) + CO[Pt](164) OX(20) + C[Pt](52) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.0+8.1+11.5+13.2
SurfaceArrhenius(A=(1.864e+18,'m^2/(mol*s)'), n=0, Ea=(193.936,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 36 used for O-C;VacantSite Exact match found for rate rule [O-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -4.43
S298 (cal/mol*K) = -0.21
G298 (kcal/mol) = -4.36
! Template reaction: Surface_Dissociation ! Flux pairs: CO[Pt](164), C[Pt](52); CO[Pt](164), OX(20); ! From training reaction 36 used for O-C;VacantSite ! Exact match found for rate rule [O-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(18)+CO[Pt](164)<=>OX(20)+C[Pt](52) 1.864000e+22 0.000 46.352
516. OX(20) + C.[Pt](53) HX(19) + CO[Pt](164) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+12.3+15.0+16.3
SurfaceArrhenius(A=(9.56523e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Average of [From training reaction 34 used for O-R;*=O + From training reaction 21 used for C-R;*=O] Estimated using an average for rate rule [AdsorbateVdW;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 5.95
S298 (cal/mol*K) = -28.84
G298 (kcal/mol) = 14.54
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C.[Pt](53), CO[Pt](164); OX(20), HX(19); ! Average of [From training reaction 34 used for O-R;*=O + From training reaction 21 used for C-R;*=O] ! Estimated using an average for rate rule [AdsorbateVdW;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW OX(20)+C.[Pt](53)<=>HX(19)+CO[Pt](164) 9.565229e+24 -0.188 37.177
601. CHX(25) + CO[Pt](164) OX(20) + C2H4X(183) 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=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [Average of [From training reaction 26 used for C#*;*OH]] Estimated using template [C#*;Donating] for rate rule [C#*;*-O-C] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -40.82 kJ/mol""")
H298 (kcal/mol) = -9.42
S298 (cal/mol*K) = 1.14
G298 (kcal/mol) = -9.76
! Template reaction: Surface_Abstraction ! Flux pairs: CHX(25), C2H4X(183); CO[Pt](164), OX(20); ! Average of [Average of [From training reaction 26 used for C#*;*OH]] ! Estimated using template [C#*;Donating] for rate rule [C#*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -40.82 kJ/mol CHX(25)+CO[Pt](164)<=>OX(20)+C2H4X(183) 4.400000e+22 0.101 10.134
694. OCX(21) + CO[Pt](164) OX(20) + C2H3OX(182) 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=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [Average of [From training reaction 24 used for C=*;*OH]] Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -40.00 kJ/mol""")
H298 (kcal/mol) = -7.44
S298 (cal/mol*K) = 7.11
G298 (kcal/mol) = -9.56
! Template reaction: Surface_Abstraction ! Flux pairs: OCX(21), C2H3OX(182); CO[Pt](164), OX(20); ! Average of [Average of [From training reaction 24 used for C=*;*OH]] ! Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -40.00 kJ/mol OCX(21)+CO[Pt](164)<=>OX(20)+C2H3OX(182) 1.390000e+21 0.101 4.541
293. site(18) + CH2O(8) CH2OX(152) Surface_Adsorption_vdW
T/[K] 500100015002000
Sticking Coefficient +0.10+0.10+0.10+0.10
StickingCoefficient(A=0.1, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Average of [Average of [From training reaction 5 used for H2O;VacantSite]] Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_vdW""")
H298 (kcal/mol) = -12.49
S298 (cal/mol*K) = -19.46
G298 (kcal/mol) = -6.69
! Template reaction: Surface_Adsorption_vdW ! Flux pairs: site(18), CH2OX(152); CH2O(8), CH2OX(152); ! Average of [Average of [From training reaction 5 used for H2O;VacantSite]] ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_vdW site(18)+CH2O(8)<=>CH2OX(152) 1.000e-01 0.000 0.000 STICK
554. site(18) + CH2OX(152) OX(20) + CH2X(151) Surface_Dissociation_Double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.0+3.6+7.8+9.9
SurfaceArrhenius(A=(1.641e+16,'m^2/(mol*s)'), n=0, Ea=(241.213,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 35 used for OC;VacantSite Exact match found for rate rule [OC;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Double_vdW""")
H298 (kcal/mol) = -9.74
S298 (cal/mol*K) = -24.88
G298 (kcal/mol) = -2.33
! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: CH2OX(152), CH2X(151); CH2OX(152), OX(20); ! From training reaction 35 used for OC;VacantSite ! Exact match found for rate rule [OC;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Double_vdW site(18)+CH2OX(152)<=>OX(20)+CH2X(151) 1.641000e+20 0.000 57.651
871. HX(19) + CH2OX(152) site(18) + CO[Pt](164) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.6+17.0+17.2
SurfaceArrhenius(A=(6.167e+17,'m^2/(mol*s)'), n=0, Ea=(0.24,'eV/molecule'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 24 CH2O* + H* <=> CH3O_1* + X_5 in Surface_Addition_Single_vdW/training This reaction matched rate rule [O=C;H*] family: Surface_Addition_Single_vdW metal: None""")
H298 (kcal/mol) = -5.49
S298 (cal/mol*K) = -21.32
G298 (kcal/mol) = 0.86
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX(152), CO[Pt](164); HX(19), CO[Pt](164); ! Matched reaction 24 CH2O* + H* <=> CH3O_1* + X_5 in Surface_Addition_Single_vdW/training ! This reaction matched rate rule [O=C;H*] ! family: Surface_Addition_Single_vdW ! metal: None HX(19)+CH2OX(152)<=>site(18)+CO[Pt](164) 6.167000e+21 0.000 5.535
877. C[Pt](52) + CO[Pt](164) CH2OX(152) + C.[Pt](53) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+11.9+13.9+14.9
SurfaceArrhenius(A=(9.6e+17,'m^2/(mol*s)'), n=0, Ea=(117.385,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = 3.97
S298 (cal/mol*K) = 50.36
G298 (kcal/mol) = -11.04
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: CO[Pt](164), CH2OX(152); C[Pt](52), C.[Pt](53); ! Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Beta_double_vdW C[Pt](52)+CO[Pt](164)<=>CH2OX(152)+C.[Pt](53) 9.600000e+21 0.000 28.056
882. HOX(23) + CO[Pt](164) O.[Pt](111) + CH2OX(152) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+10.9+13.3+14.4
SurfaceArrhenius(A=(9.6e+17,'m^2/(mol*s)'), n=0, Ea=(135.478,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-H;OH] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = 10.33
S298 (cal/mol*K) = 37.94
G298 (kcal/mol) = -0.98
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: CO[Pt](164), CH2OX(152); HOX(23), O.[Pt](111); ! Exact match found for rate rule [C-H;OH] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Beta_double_vdW HOX(23)+CO[Pt](164)<=>O.[Pt](111)+CH2OX(152) 9.600000e+21 0.000 32.380
893. HOX(23) + CH2OX(152) OX(20) + CO[Pt](164) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Average of [Average of [From training reaction 43 used for O=C;*C-H]] Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -12.87
S298 (cal/mol*K) = -22.80
G298 (kcal/mol) = -6.07
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH2OX(152), CO[Pt](164); HOX(23), OX(20); ! Average of [Average of [From training reaction 43 used for O=C;*C-H]] ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW HOX(23)+CH2OX(152)<=>OX(20)+CO[Pt](164) 1.814000e+20 0.000 9.685
901. CH2OX(152) + C[Pt](52) CH2X(151) + CO[Pt](164) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.5+14.6+15.3+15.7
SurfaceArrhenius(A=(5.442e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 43 used for O=C;*C-H Exact match found for rate rule [O=C;*C-H] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -5.32
S298 (cal/mol*K) = -24.66
G298 (kcal/mol) = 2.03
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH2OX(152), CO[Pt](164); C[Pt](52), CH2X(151); ! From training reaction 43 used for O=C;*C-H ! Exact match found for rate rule [O=C;*C-H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX(152)+C[Pt](52)<=>CH2X(151)+CO[Pt](164) 5.442000e+20 0.000 9.685
904. CH2X(151) + CH2OX(152) CHX(25) + CO[Pt](164) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Average of [From training reaction 43 used for O=C;*C-H] Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -15.13
S298 (cal/mol*K) = -22.27
G298 (kcal/mol) = -8.49
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH2OX(152), CO[Pt](164); CH2X(151), CHX(25); ! Average of [From training reaction 43 used for O=C;*C-H] ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CH2X(151)+CH2OX(152)<=>CHX(25)+CO[Pt](164) 3.628000e+20 0.000 9.685
913. CH2OX(152) + C2H4X(183) CO[Pt](164) + CC#[Pt](226) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Average of [From training reaction 43 used for O=C;*C-H] Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -26.75
S298 (cal/mol*K) = -22.49
G298 (kcal/mol) = -20.04
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: C2H4X(183), CC#[Pt](226); CH2OX(152), CO[Pt](164); ! Average of [From training reaction 43 used for O=C;*C-H] ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX(152)+C2H4X(183)<=>CO[Pt](164)+CC#[Pt](226) 1.814000e+20 0.000 9.685
290. site(18) + site(18) + CH2O(8) [Pt]CO[Pt](150) Surface_Adsorption_Bidentate
T/[K] 500100015002000
Sticking Coefficient +0.20+0.20+0.20+0.20
StickingCoefficient(A=0.2, n=0, Ea=(0,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Matched reaction 3 H2CO + X_3 + X_4 <=> H2CO_2X in Surface_Adsorption_Bidentate/training This reaction matched rate rule [Adsorbate;VacantSite1;VacantSite2] family: Surface_Adsorption_Bidentate metal: None""")
H298 (kcal/mol) = -15.36
S298 (cal/mol*K) = -46.60
G298 (kcal/mol) = -1.47
! Template reaction: Surface_Adsorption_Bidentate ! Flux pairs: site(18), [Pt]CO[Pt](150); site(18), [Pt]CO[Pt](150); CH2O(8), [Pt]CO[Pt](150); ! Matched reaction 3 H2CO + X_3 + X_4 <=> H2CO_2X in Surface_Adsorption_Bidentate/training ! This reaction matched rate rule [Adsorbate;VacantSite1;VacantSite2] ! family: Surface_Adsorption_Bidentate ! metal: None site(18)+site(18)+CH2O(8)<=>[Pt]CO[Pt](150) 2.000e-01 0.000 0.000 STICK
553. OX(20) + CH2X(151) [Pt]CO[Pt](150) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+12.3+14.4+15.4
SurfaceArrhenius(A=(1.174e+18,'m^2/(mol*s)'), n=0.082, Ea=(114252,'J/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 7 CH2X_3 + OX_4 <=> H2CO_2X in Surface_Bidentate_Dissociation/training This reaction matched rate rule [Combined] family: Surface_Bidentate_Dissociation metal: None""")
H298 (kcal/mol) = 6.87
S298 (cal/mol*K) = -2.26
G298 (kcal/mol) = 7.55
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: CH2X(151), [Pt]CO[Pt](150); OX(20), [Pt]CO[Pt](150); ! Matched reaction 7 CH2X_3 + OX_4 <=> H2CO_2X in Surface_Bidentate_Dissociation/training ! This reaction matched rate rule [Combined] ! family: Surface_Bidentate_Dissociation ! metal: None OX(20)+CH2X(151)<=>[Pt]CO[Pt](150) 1.174000e+22 0.082 27.307
768. [Pt]CO[Pt](150) + CC#[Pt](226) CH2X(151) + C2H3OX2(242) 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=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [Average of [From training reaction 26 used for C#*;*OH]] Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -43.84 kJ/mol""")
H298 (kcal/mol) = -8.65
S298 (cal/mol*K) = 6.13
G298 (kcal/mol) = -10.48
! Template reaction: Surface_Abstraction ! Flux pairs: CC#[Pt](226), C2H3OX2(242); [Pt]CO[Pt](150), CH2X(151); ! Average of [Average of [From training reaction 26 used for C#*;*OH]] ! Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -43.84 kJ/mol [Pt]CO[Pt](150)+CC#[Pt](226)<=>CH2X(151)+C2H3OX2(242) 4.400000e+22 0.101 10.134
872. site(18) + site(18) + CO[Pt](164) HX(19) + [Pt]CO[Pt](150) Surface_Dissociation_to_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.4+19.8+20.6+21.1
SurfaceArrhenius(A=(1.163e+20,'m^4/(mol^2*s)'), n=0.644, Ea=(42.1446,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 1 used for Combined;VacantSite1;VacantSite2 Exact match found for rate rule [Combined;VacantSite1;VacantSite2] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dissociation_to_Bidentate""")
H298 (kcal/mol) = 2.62
S298 (cal/mol*K) = -5.83
G298 (kcal/mol) = 4.36
! Template reaction: Surface_Dissociation_to_Bidentate ! Flux pairs: CO[Pt](164), [Pt]CO[Pt](150); site(18), HX(19); site(18), HX(19); ! From training reaction 1 used for Combined;VacantSite1;VacantSite2 ! Exact match found for rate rule [Combined;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dissociation_to_Bidentate site(18)+site(18)+CO[Pt](164)<=>HX(19)+[Pt]CO[Pt](150) 1.163000e+28 0.644 10.073
936. site(18) + CH2OX(152) [Pt]CO[Pt](150) Surface_vdW_to_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.7+17.7+17.7+17.7
SurfaceArrhenius(A=(5e+17,'m^2/(mol*s)'), n=0, Ea=(0,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Matched reaction 3 H2COX_vdW + X <=> H2CO_2X in Surface_vdW_to_Bidentate/training This reaction matched rate rule [Combined;VacantSite] family: Surface_vdW_to_Bidentate metal: None""")
H298 (kcal/mol) = -2.87
S298 (cal/mol*K) = -27.14
G298 (kcal/mol) = 5.22
! Template reaction: Surface_vdW_to_Bidentate ! Flux pairs: site(18), [Pt]CO[Pt](150); CH2OX(152), [Pt]CO[Pt](150); ! Matched reaction 3 H2COX_vdW + X <=> H2CO_2X in Surface_vdW_to_Bidentate/training ! This reaction matched rate rule [Combined;VacantSite] ! family: Surface_vdW_to_Bidentate ! metal: None site(18)+CH2OX(152)<=>[Pt]CO[Pt](150) 5.000000e+21 0.000 0.000
235. site(18) + site(18) + C2H6(7) HX(19) + CC[Pt](128) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.03+0.05+0.06+0.07
StickingCoefficient(A=0.09, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Average of [From training reaction 1 used for H2;VacantSite1;VacantSite2] Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -8.07
S298 (cal/mol*K) = -34.86
G298 (kcal/mol) = 2.32
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H6(7), CC[Pt](128); site(18), HX(19); site(18), HX(19); ! Average of [From training reaction 1 used for H2;VacantSite1;VacantSite2] ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Adsorption_Dissociative site(18)+site(18)+C2H6(7)<=>HX(19)+CC[Pt](128) 9.000e-02 0.000 1.195 STICK
333. site(18) + site(18) + C3H8(10) C[Pt](52) + CC[Pt](128) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.01+0.02+0.02+0.02
StickingCoefficient(A=0.03, n=0, Ea=(5.0218,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Average of [From training reaction 1 used for H2;VacantSite1;VacantSite2] Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Dissociative Ea raised from 5.0 to 5.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 1.04
S298 (cal/mol*K) = -36.88
G298 (kcal/mol) = 12.03
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C3H8(10), CC[Pt](128); site(18), C[Pt](52); site(18), C[Pt](52); ! Average of [From training reaction 1 used for H2;VacantSite1;VacantSite2] ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 5.0 to 5.0 kJ/mol to match endothermicity of reaction. site(18)+site(18)+C3H8(10)<=>C[Pt](52)+CC[Pt](128) 3.000e-02 0.000 1.200 STICK
372. site(18) + C2H5(12) CC[Pt](128) Surface_Adsorption_Single
T/[K] 500100015002000
Sticking Coefficient +0.85+0.85+0.85+0.85
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Average of [Average of [From training reaction 48 used for N=O;VacantSite]] Estimated using template [Adsorbate;VacantSite] for rate rule [C;VacantSite] Euclidian distance = 1.0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -45.81
S298 (cal/mol*K) = -39.64
G298 (kcal/mol) = -34.00
! Template reaction: Surface_Adsorption_Single ! Flux pairs: site(18), CC[Pt](128); C2H5(12), CC[Pt](128); ! Average of [Average of [From training reaction 48 used for N=O;VacantSite]] ! Estimated using template [Adsorbate;VacantSite] for rate rule [C;VacantSite] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Single site(18)+C2H5(12)<=>CC[Pt](128) 8.500e-01 0.000 0.000 STICK
459. HX(19) + C2H4(17) CC[Pt](128) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.00+0.00
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 1 used for *C2;CH2=CH2 + From training reaction 2 used for *C4;CH2=CH2 + From training reaction 3 used for *C6;CH2=CH2 + From training reaction 4 used for *C8;CH2=CH2]] Estimated using template [Adsorbate1;CH2=CH2] for rate rule [*H;CH2=CH2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -17.95
S298 (cal/mol*K) = -33.23
G298 (kcal/mol) = -8.05
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: C2H4(17), CC[Pt](128); HX(19), CC[Pt](128); ! Average of [Average of [From training reaction 1 used for *C2;CH2=CH2 + From training reaction 2 used for *C4;CH2=CH2 + From training reaction 3 used ! for *C6;CH2=CH2 + From training reaction 4 used for *C8;CH2=CH2]] ! Estimated using template [Adsorbate1;CH2=CH2] for rate rule [*H;CH2=CH2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HX(19)+C2H4(17)<=>CC[Pt](128) 1.000e-01 0.000 17.462 STICK
544. site(18) + CC[Pt](128) CH2X(151) + C[Pt](52) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.6+15.5+16.5+17.0
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(57.4488,'kJ/mol'), T0=(1,'K'), comment="""Average of [From training reaction 48 used for C-H;VacantSite + Average of [From training reaction 4 used for C-OH;VacantSite]] Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 13.73
S298 (cal/mol*K) = -7.19
G298 (kcal/mol) = 15.87
! Template reaction: Surface_Dissociation ! Flux pairs: CC[Pt](128), C[Pt](52); CC[Pt](128), CH2X(151); ! Average of [From training reaction 48 used for C-H;VacantSite + Average of [From training reaction 4 used for C-OH;VacantSite]] ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(18)+CC[Pt](128)<=>CH2X(151)+C[Pt](52) 7.359755e+22 -0.106 13.731
547. CH2X(151) + C.[Pt](53) HX(19) + CC[Pt](128) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+7.5+9.6+10.6
SurfaceArrhenius(A=(8.81344e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -12.21
S298 (cal/mol*K) = -21.85
G298 (kcal/mol) = -5.70
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C.[Pt](53), CC[Pt](128); CH2X(151), HX(19); ! Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW CH2X(151)+C.[Pt](53)<=>HX(19)+CC[Pt](128) 8.813437e+16 0.210 27.823
581. O.[Pt](111) + C2H4X(183) HOX(23) + CC[Pt](128) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+7.2+9.3+10.3
SurfaceArrhenius(A=(4.40672e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 40 used for O-R;*=C=R] Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -3.93
S298 (cal/mol*K) = -9.83
G298 (kcal/mol) = -1.01
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H4X(183), CC[Pt](128); O.[Pt](111), HOX(23); ! Average of [From training reaction 40 used for O-R;*=C=R] ! Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O.[Pt](111)+C2H4X(183)<=>HOX(23)+CC[Pt](128) 4.406719e+16 0.210 27.823
584. site(18) + CC[Pt](128) HX(19) + C2H4X(183) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.9+17.9+17.9+17.9
SurfaceArrhenius(A=(7.42e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 48 used for C-H;VacantSite Exact match found for rate rule [C-H;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation""")
H298 (kcal/mol) = -0.90
S298 (cal/mol*K) = -6.80
G298 (kcal/mol) = 1.12
! Template reaction: Surface_Dissociation ! Flux pairs: CC[Pt](128), HX(19); CC[Pt](128), C2H4X(183); ! From training reaction 48 used for C-H;VacantSite ! Exact match found for rate rule [C-H;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation site(18)+CC[Pt](128)<=>HX(19)+C2H4X(183) 7.420000e+21 0.000 0.000
585. CH2X(151) + CC[Pt](128) C[Pt](52) + C2H4X(183) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.8+17.3+17.5+17.6
SurfaceArrhenius(A=(4.28216e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -0.19 kJ/mol""")
H298 (kcal/mol) = -1.07
S298 (cal/mol*K) = -3.45
G298 (kcal/mol) = -0.05
! Template reaction: Surface_Abstraction ! Flux pairs: CH2X(151), C[Pt](52); CC[Pt](128), C2H4X(183); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -0.19 kJ/mol CH2X(151)+CC[Pt](128)<=>C[Pt](52)+C2H4X(183) 4.282158e+21 0.051 2.271
589. OX(20) + CC[Pt](128) HOX(23) + C2H4X(183) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.0+16.4+16.9+17.1
SurfaceArrhenius(A=(6.596e+17,'m^2/(mol*s)'), n=0, Ea=(27.2561,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 39 used for O;*-C-H Exact match found for rate rule [O;*-C-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 explicit rate rules, but this direction has a rule with a lower rank (1 vs 3). dGrxn(298 K) = 33.72 kJ/mol Ea raised from 0.0 to 27.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 6.48
S298 (cal/mol*K) = -5.31
G298 (kcal/mol) = 8.06
! Template reaction: Surface_Abstraction ! Flux pairs: OX(20), HOX(23); CC[Pt](128), C2H4X(183); ! From training reaction 39 used for O;*-C-H ! Exact match found for rate rule [O;*-C-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 explicit rate rules, but this direction has a rule with a lower rank (1 vs 3). ! dGrxn(298 K) = 33.72 kJ/mol ! Ea raised from 0.0 to 27.3 kJ/mol to match endothermicity of reaction. OX(20)+CC[Pt](128)<=>HOX(23)+C2H4X(183) 6.596000e+21 0.000 6.514
593. C.[Pt](53) + C2H4X(183) C[Pt](52) + CC[Pt](128) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+7.5+9.6+10.6
SurfaceArrhenius(A=(8.81344e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 2.43
S298 (cal/mol*K) = -22.25
G298 (kcal/mol) = 9.06
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H4X(183), CC[Pt](128); C.[Pt](53), C[Pt](52); ! Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW C.[Pt](53)+C2H4X(183)<=>C[Pt](52)+CC[Pt](128) 8.813437e+16 0.210 27.823
610. CH2X(151) + C2H4X(183) CHX(25) + CC[Pt](128) 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=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [Average of [From training reaction 24 used for C=*;*OH]] Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -43.85 kJ/mol""")
H298 (kcal/mol) = -8.74
S298 (cal/mol*K) = 5.85
G298 (kcal/mol) = -10.48
! Template reaction: Surface_Abstraction ! Flux pairs: C2H4X(183), CHX(25); CH2X(151), CC[Pt](128); ! Average of [Average of [From training reaction 24 used for C=*;*OH]] ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -43.85 kJ/mol CH2X(151)+C2H4X(183)<=>CHX(25)+CC[Pt](128) 1.390000e+21 0.101 4.541 DUPLICATE
612. CH2X(151) + C2H4X(183) CHX(25) + CC[Pt](128) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 24 used for C=*;*OH] Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -43.85 kJ/mol""")
H298 (kcal/mol) = -8.74
S298 (cal/mol*K) = 5.85
G298 (kcal/mol) = -10.48
! Template reaction: Surface_Abstraction ! Flux pairs: CH2X(151), CHX(25); C2H4X(183), CC[Pt](128); ! Average of [From training reaction 24 used for C=*;*OH] ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -43.85 kJ/mol CH2X(151)+C2H4X(183)<=>CHX(25)+CC[Pt](128) 2.780000e+21 0.101 4.541 DUPLICATE
621. C2H4X(183) + C2H4X(183) CC#[Pt](226) + CC[Pt](128) 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=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 24 used for C=*;*OH] Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -92.18 kJ/mol""")
H298 (kcal/mol) = -20.35
S298 (cal/mol*K) = 5.63
G298 (kcal/mol) = -22.03
! Template reaction: Surface_Abstraction ! Flux pairs: C2H4X(183), CC#[Pt](226); C2H4X(183), CC[Pt](128); ! Average of [From training reaction 24 used for C=*;*OH] ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -92.18 kJ/mol C2H4X(183)+C2H4X(183)<=>CC#[Pt](226)+CC[Pt](128) 1.390000e+21 0.101 4.541
701. CH2X(151) + C2H3OX(182) OCX(21) + CC[Pt](128) 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=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [Average of [From training reaction 24 used for C=*;*OH]] Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -44.67 kJ/mol""")
H298 (kcal/mol) = -10.72
S298 (cal/mol*K) = -0.13
G298 (kcal/mol) = -10.68
! Template reaction: Surface_Abstraction ! Flux pairs: C2H3OX(182), OCX(21); CH2X(151), CC[Pt](128); ! Average of [Average of [From training reaction 24 used for C=*;*OH]] ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -44.67 kJ/mol CH2X(151)+C2H3OX(182)<=>OCX(21)+CC[Pt](128) 1.390000e+21 0.101 4.541
899. CH2X(151) + CO[Pt](164) OX(20) + CC[Pt](128) 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=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [Average of [From training reaction 24 used for C=*;*OH]] Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -84.67 kJ/mol""")
H298 (kcal/mol) = -18.16
S298 (cal/mol*K) = 6.98
G298 (kcal/mol) = -20.24
! Template reaction: Surface_Abstraction ! Flux pairs: CO[Pt](164), OX(20); CH2X(151), CC[Pt](128); ! Average of [Average of [From training reaction 24 used for C=*;*OH]] ! Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -84.67 kJ/mol CH2X(151)+CO[Pt](164)<=>OX(20)+CC[Pt](128) 1.390000e+21 0.101 4.541
909. CH2OX(152) + CC[Pt](128) CO[Pt](164) + C2H4X(183) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 43 used for O=C;*C-H Exact match found for rate rule [O=C;*C-H] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -6.39
S298 (cal/mol*K) = -28.12
G298 (kcal/mol) = 1.99
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CC[Pt](128), C2H4X(183); CH2OX(152), CO[Pt](164); ! From training reaction 43 used for O=C;*C-H ! Exact match found for rate rule [O=C;*C-H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX(152)+CC[Pt](128)<=>CO[Pt](164)+C2H4X(183) 3.628000e+20 0.000 9.685
1141. CH2X(151) + C2H4X(183) CHX(25) + CC[Pt](128) 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=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [Average of [From training reaction 24 used for C=*;*OH]] Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -43.85 kJ/mol""")
H298 (kcal/mol) = -8.74
S298 (cal/mol*K) = 5.85
G298 (kcal/mol) = -10.48
! Template reaction: Surface_Abstraction ! Flux pairs: CH2X(151), CC[Pt](128); C2H4X(183), CHX(25); ! Average of [Average of [From training reaction 24 used for C=*;*OH]] ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -43.85 kJ/mol CH2X(151)+C2H4X(183)<=>CHX(25)+CC[Pt](128) 1.390000e+21 0.101 4.541 DUPLICATE
1142. CH2X(151) + C2H4X(183) CHX(25) + CC[Pt](128) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 24 used for C=*;*OH] Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -43.85 kJ/mol""")
H298 (kcal/mol) = -8.74
S298 (cal/mol*K) = 5.85
G298 (kcal/mol) = -10.48
! Template reaction: Surface_Abstraction ! Flux pairs: C2H4X(183), CC[Pt](128); CH2X(151), CHX(25); ! Average of [From training reaction 24 used for C=*;*OH] ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -43.85 kJ/mol CH2X(151)+C2H4X(183)<=>CHX(25)+CC[Pt](128) 2.780000e+21 0.101 4.541 DUPLICATE
571. OX(20) + CHX(25) CHOX2(223) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+10.6+13.0+14.3
SurfaceArrhenius(A=(6.922e+17,'m^2/(mol*s)'), n=0.049, Ea=(142325,'J/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 6 CHX_3 + OX_4 <=> HCO_2X in Surface_Bidentate_Dissociation/training This reaction matched rate rule [Combined] family: Surface_Bidentate_Dissociation metal: None""")
H298 (kcal/mol) = -11.04
S298 (cal/mol*K) = 1.28
G298 (kcal/mol) = -11.42
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: CHX(25), CHOX2(223); OX(20), CHOX2(223); ! Matched reaction 6 CHX_3 + OX_4 <=> HCO_2X in Surface_Bidentate_Dissociation/training ! This reaction matched rate rule [Combined] ! family: Surface_Bidentate_Dissociation ! metal: None OX(20)+CHX(25)<=>CHOX2(223) 6.922000e+21 0.049 34.016
775. CHX(25) + C2H3OX2(242) CHOX2(223) + CC#[Pt](226) 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=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [Average of [From training reaction 26 used for C#*;*OH]] Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -35.54 kJ/mol""")
H298 (kcal/mol) = -9.27
S298 (cal/mol*K) = -2.59
G298 (kcal/mol) = -8.49
! Template reaction: Surface_Abstraction ! Flux pairs: C2H3OX2(242), CC#[Pt](226); CHX(25), CHOX2(223); ! Average of [Average of [From training reaction 26 used for C#*;*OH]] ! Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -35.54 kJ/mol CHX(25)+C2H3OX2(242)<=>CHOX2(223)+CC#[Pt](226) 4.400000e+22 0.101 10.134
823. OX(20) + C2H2X2(225) CHX(25) + CHOX2(223) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.8+17.8+17.8+17.8
SurfaceArrhenius(A=(6.596e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [Average of [Average of [From training reaction 39 used for O;*-C-H]]] Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -22.19 kJ/mol""")
H298 (kcal/mol) = -6.60
S298 (cal/mol*K) = -4.35
G298 (kcal/mol) = -5.30
! Template reaction: Surface_Abstraction ! Flux pairs: C2H2X2(225), CHX(25); OX(20), CHOX2(223); ! Average of [Average of [Average of [From training reaction 39 used for O;*-C-H]]] ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -22.19 kJ/mol OX(20)+C2H2X2(225)<=>CHX(25)+CHOX2(223) 6.596000e+21 0.000 0.000
1025. site(18) + [Pt]CO[Pt](150) HX(19) + CHOX2(223) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.1+17.2+17.2+17.3
SurfaceArrhenius(A=(1.438e+17,'m^2/(mol*s)'), n=0.043, Ea=(1417.1,'J/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 62 H2CO_2X + Ni_4 <=> HCO_2X + HX_5 in Surface_Dissociation/training This reaction matched rate rule [C-H_Bidentate;VacantSite] family: Surface_Dissociation metal: None""")
H298 (kcal/mol) = -27.56
S298 (cal/mol*K) = 2.59
G298 (kcal/mol) = -28.33
! Template reaction: Surface_Dissociation ! Flux pairs: [Pt]CO[Pt](150), CHOX2(223); [Pt]CO[Pt](150), HX(19); ! Matched reaction 62 H2CO_2X + Ni_4 <=> HCO_2X + HX_5 in Surface_Dissociation/training ! This reaction matched rate rule [C-H_Bidentate;VacantSite] ! family: Surface_Dissociation ! metal: None site(18)+[Pt]CO[Pt](150)<=>HX(19)+CHOX2(223) 1.438000e+21 0.043 0.339
1028. CHOX2(223) + C.[Pt](53) [Pt]CO[Pt](150) + C[Pt](52) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+7.1+9.3+10.4
SurfaceArrhenius(A=(8.81344e+12,'m^2/(mol*s)'), n=0.210277, Ea=(124.068,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW Ea raised from 121.7 to 124.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 29.08
S298 (cal/mol*K) = -31.64
G298 (kcal/mol) = 38.51
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CHOX2(223), [Pt]CO[Pt](150); C.[Pt](53), C[Pt](52); ! Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW ! Ea raised from 121.7 to 124.1 kJ/mol to match endothermicity of reaction. CHOX2(223)+C.[Pt](53)<=>[Pt]CO[Pt](150)+C[Pt](52) 8.813437e+16 0.210 29.653
1029. O.[Pt](111) + CHOX2(223) HOX(23) + [Pt]CO[Pt](150) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+7.2+9.3+10.3
SurfaceArrhenius(A=(4.40672e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 40 used for O-R;*=C=R] Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 22.72
S298 (cal/mol*K) = -19.22
G298 (kcal/mol) = 28.45
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CHOX2(223), [Pt]CO[Pt](150); O.[Pt](111), HOX(23); ! Average of [From training reaction 40 used for O-R;*=C=R] ! Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O.[Pt](111)+CHOX2(223)<=>HOX(23)+[Pt]CO[Pt](150) 4.406719e+16 0.210 27.823
1041. OX(20) + [Pt]CO[Pt](150) HOX(23) + CHOX2(223) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.8+17.8+17.8+17.8
SurfaceArrhenius(A=(6.596e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 39 used for O;*-C-H Exact match found for rate rule [O;*-C-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 explicit rate rules, but this direction has a rule with a lower rank (1 vs 3). dGrxn(298 K) = -89.51 kJ/mol""")
H298 (kcal/mol) = -20.18
S298 (cal/mol*K) = 4.08
G298 (kcal/mol) = -21.39
! Template reaction: Surface_Abstraction ! Flux pairs: [Pt]CO[Pt](150), CHOX2(223); OX(20), HOX(23); ! From training reaction 39 used for O;*-C-H ! Exact match found for rate rule [O;*-C-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 explicit rate rules, but this direction has a rule with a lower rank (1 vs 3). ! dGrxn(298 K) = -89.51 kJ/mol OX(20)+[Pt]CO[Pt](150)<=>HOX(23)+CHOX2(223) 6.596000e+21 0.000 0.000
1055. CH2X(151) + [Pt]CO[Pt](150) CHOX2(223) + C[Pt](52) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.8+17.3+17.5+17.6
SurfaceArrhenius(A=(4.28216e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -123.42 kJ/mol""")
H298 (kcal/mol) = -27.73
S298 (cal/mol*K) = 5.94
G298 (kcal/mol) = -29.50
! Template reaction: Surface_Abstraction ! Flux pairs: [Pt]CO[Pt](150), CHOX2(223); CH2X(151), C[Pt](52); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -123.42 kJ/mol CH2X(151)+[Pt]CO[Pt](150)<=>CHOX2(223)+C[Pt](52) 4.282158e+21 0.051 2.271
1059. CHX(25) + [Pt]CO[Pt](150) CHOX2(223) + CH2X(151) 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=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [Average of [From training reaction 26 used for C#*;*OH]] Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -79.38 kJ/mol""")
H298 (kcal/mol) = -17.92
S298 (cal/mol*K) = 3.55
G298 (kcal/mol) = -18.97
! Template reaction: Surface_Abstraction ! Flux pairs: [Pt]CO[Pt](150), CH2X(151); CHX(25), CHOX2(223); ! Average of [Average of [From training reaction 26 used for C#*;*OH]] ! Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -79.38 kJ/mol CHX(25)+[Pt]CO[Pt](150)<=>CHOX2(223)+CH2X(151) 4.400000e+22 0.101 10.134 DUPLICATE
1060. CHX(25) + [Pt]CO[Pt](150) CHOX2(223) + CH2X(151) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.3+17.4+17.8+18.0
SurfaceArrhenius(A=(2.40925e+18,'m^2/(mol*s)'), n=0.0505, Ea=(21.2,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 26 used for C#*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C#*;*R-H] for rate rule [C#*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -79.38 kJ/mol""")
H298 (kcal/mol) = -17.92
S298 (cal/mol*K) = 3.55
G298 (kcal/mol) = -18.97
! Template reaction: Surface_Abstraction ! Flux pairs: [Pt]CO[Pt](150), CHOX2(223); CHX(25), CH2X(151); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 26 used for C#*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C#*;*R-H] for rate rule [C#*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -79.38 kJ/mol CHX(25)+[Pt]CO[Pt](150)<=>CHOX2(223)+CH2X(151) 2.409249e+22 0.051 5.067 DUPLICATE
1065. [Pt]CO[Pt](150) + C2H4X(183) CHOX2(223) + CC[Pt](128) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.8+17.3+17.5+17.6
SurfaceArrhenius(A=(4.28216e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -123.23 kJ/mol""")
H298 (kcal/mol) = -26.65
S298 (cal/mol*K) = 9.39
G298 (kcal/mol) = -29.45
! Template reaction: Surface_Abstraction ! Flux pairs: [Pt]CO[Pt](150), CHOX2(223); C2H4X(183), CC[Pt](128); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -123.23 kJ/mol [Pt]CO[Pt](150)+C2H4X(183)<=>CHOX2(223)+CC[Pt](128) 4.282158e+21 0.051 2.271
1069. [Pt]CO[Pt](150) + CC#[Pt](226) CHOX2(223) + C2H4X(183) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.3+17.4+17.8+18.0
SurfaceArrhenius(A=(2.40925e+18,'m^2/(mol*s)'), n=0.0505, Ea=(21.2,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 26 used for C#*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C#*;*R-H] for rate rule [C#*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -31.05 kJ/mol""")
H298 (kcal/mol) = -6.30
S298 (cal/mol*K) = 3.76
G298 (kcal/mol) = -7.42
! Template reaction: Surface_Abstraction ! Flux pairs: [Pt]CO[Pt](150), CHOX2(223); CC#[Pt](226), C2H4X(183); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 26 used for C#*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C#*;*R-H] for rate rule [C#*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -31.05 kJ/mol [Pt]CO[Pt](150)+CC#[Pt](226)<=>CHOX2(223)+C2H4X(183) 2.409249e+22 0.051 5.067
1095. CH2OX(152) + [Pt]CO[Pt](150) CHOX2(223) + CO[Pt](164) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 43 used for O=C;*C-H Exact match found for rate rule [O=C;*C-H] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -33.05
S298 (cal/mol*K) = -18.72
G298 (kcal/mol) = -27.47
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: [Pt]CO[Pt](150), CO[Pt](164); CH2OX(152), CHOX2(223); ! From training reaction 43 used for O=C;*C-H ! Exact match found for rate rule [O=C;*C-H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX(152)+[Pt]CO[Pt](150)<=>CHOX2(223)+CO[Pt](164) 3.628000e+20 0.000 9.685
1232. CHX(25) + [Pt]CO[Pt](150) CHOX2(223) + CH2X(151) 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=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [Average of [From training reaction 26 used for C#*;*OH]] Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -79.38 kJ/mol""")
H298 (kcal/mol) = -17.92
S298 (cal/mol*K) = 3.55
G298 (kcal/mol) = -18.97
! Template reaction: Surface_Abstraction ! Flux pairs: CHX(25), CHOX2(223); [Pt]CO[Pt](150), CH2X(151); ! Average of [Average of [From training reaction 26 used for C#*;*OH]] ! Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -79.38 kJ/mol CHX(25)+[Pt]CO[Pt](150)<=>CHOX2(223)+CH2X(151) 4.400000e+22 0.101 10.134 DUPLICATE
1234. CHX(25) + [Pt]CO[Pt](150) CHOX2(223) + CH2X(151) 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=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [Average of [From training reaction 26 used for C#*;*OH]] Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -79.38 kJ/mol""")
H298 (kcal/mol) = -17.92
S298 (cal/mol*K) = 3.55
G298 (kcal/mol) = -18.97
! Template reaction: Surface_Abstraction ! Flux pairs: CHX(25), CH2X(151); [Pt]CO[Pt](150), CHOX2(223); ! Average of [Average of [From training reaction 26 used for C#*;*OH]] ! Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -79.38 kJ/mol CHX(25)+[Pt]CO[Pt](150)<=>CHOX2(223)+CH2X(151) 4.400000e+22 0.101 10.134 DUPLICATE
7. OX(20) + CHX(25) site(18) + CXHO(26) Surface/Methane/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) = 5.97
S298 (cal/mol*K) = 3.23
G298 (kcal/mol) = 5.00
! Library reaction: Surface/Methane/Deutschmann_Ni ! Flux pairs: CHX(25), CXHO(26); OX(20), site(18); OX(20)+CHX(25)<=>site(18)+CXHO(26) 4.590000e+20 0.000 26.267
291. site(18) + site(18) + CH2O(8) HX(19) + CXHO(26) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.01+0.02+0.02+0.02
StickingCoefficient(A=0.03, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Average of [From training reaction 1 used for H2;VacantSite1;VacantSite2] Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -25.91
S298 (cal/mol*K) = -42.06
G298 (kcal/mol) = -13.37
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH2O(8), CXHO(26); site(18), HX(19); site(18), HX(19); ! Average of [From training reaction 1 used for H2;VacantSite1;VacantSite2] ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Dissociative site(18)+site(18)+CH2O(8)<=>HX(19)+CXHO(26) 3.000e-02 0.000 1.195 STICK
410. site(18) + HCO(14) CXHO(26) Surface_Adsorption_Single
T/[K] 500100015002000
Sticking Coefficient +0.85+0.85+0.85+0.85
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Average of [Average of [From training reaction 48 used for N=O;VacantSite]] Estimated using template [Adsorbate;VacantSite] for rate rule [CH=O;VacantSite] Euclidian distance = 2.0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -50.95
S298 (cal/mol*K) = -42.48
G298 (kcal/mol) = -38.30
! Template reaction: Surface_Adsorption_Single ! Flux pairs: site(18), CXHO(26); HCO(14), CXHO(26); ! Average of [Average of [From training reaction 48 used for N=O;VacantSite]] ! Estimated using template [Adsorbate;VacantSite] for rate rule [CH=O;VacantSite] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Single site(18)+HCO(14)<=>CXHO(26) 8.500e-01 0.000 0.000 STICK
435. site(18) + site(18) + CH3CHO(15) CXHO(26) + C[Pt](52) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.00+0.01+0.01+0.01
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Average of [From training reaction 1 used for H2;VacantSite1;VacantSite2] Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -8.52
S298 (cal/mol*K) = -45.17
G298 (kcal/mol) = 4.94
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH3CHO(15), CXHO(26); site(18), C[Pt](52); site(18), C[Pt](52); ! Average of [From training reaction 1 used for H2;VacantSite1;VacantSite2] ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative site(18)+site(18)+CH3CHO(15)<=>CXHO(26)+C[Pt](52) 1.500e-02 0.000 1.195 STICK
495. HOX(23) + CXHO(26) O.[Pt](111) + OCX(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.5+16.0+16.5+16.8
SurfaceArrhenius(A=(3.261e+17,'m^2/(mol*s)'), n=0, Ea=(0.3,'eV/molecule'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 40 OH_2* + HCO* <=> H2O* + CO* in Surface_Abstraction_vdW/training This reaction matched rate rule [O-R;*=C=R] family: Surface_Abstraction_vdW metal: None""")
H298 (kcal/mol) = -22.98
S298 (cal/mol*K) = 18.38
G298 (kcal/mol) = -28.46
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CXHO(26), OCX(21); HOX(23), O.[Pt](111); ! Matched reaction 40 OH_2* + HCO* <=> H2O* + CO* in Surface_Abstraction_vdW/training ! This reaction matched rate rule [O-R;*=C=R] ! family: Surface_Abstraction_vdW ! metal: None HOX(23)+CXHO(26)<=>O.[Pt](111)+OCX(21) 3.261000e+21 0.000 6.918
497. HX(19) + OCX(21) site(18) + CXHO(26) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+11.4+13.4+14.4
SurfaceArrhenius(A=(3.14e+17,'m^2/(mol*s)'), n=0, Ea=(1.21261,'eV/molecule'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 26 OCX_3 + HX_5 <=> CXHO_1 + Ni_4 in Surface_Dissociation/training This reaction matched rate rule [C-H;VacantSite] family: Surface_Dissociation metal: None Ea raised from 95.5 to 117.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 27.82
S298 (cal/mol*K) = -1.76
G298 (kcal/mol) = 28.34
! Template reaction: Surface_Dissociation ! Flux pairs: HX(19), CXHO(26); OCX(21), CXHO(26); ! Matched reaction 26 OCX_3 + HX_5 <=> CXHO_1 + Ni_4 in Surface_Dissociation/training ! This reaction matched rate rule [C-H;VacantSite] ! family: Surface_Dissociation ! metal: None ! Ea raised from 95.5 to 117.0 kJ/mol to match endothermicity of reaction. HX(19)+OCX(21)<=>site(18)+CXHO(26) 3.140000e+21 0.000 27.964
499. CXHO(26) + CH2X(151) OCX(21) + C[Pt](52) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.5+17.0+17.2+17.2
SurfaceArrhenius(A=(2.14108e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, 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: CH2X(151), C[Pt](52); CXHO(26), OCX(21); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -123.48 kJ/mol CXHO(26)+CH2X(151)<=>OCX(21)+C[Pt](52) 2.141079e+21 0.051 2.271
503. OX(20) + CXHO(26) HOX(23) + OCX(21) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 39 O* + HCO* <=> OH* + CO* in Surface_Abstraction/training This reaction matched rate rule [C=*;*OH] family: Surface_Abstraction metal: None 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) = 89.56 kJ/mol""")
H298 (kcal/mol) = -20.44
S298 (cal/mol*K) = 3.24
G298 (kcal/mol) = -21.41
! Template reaction: Surface_Abstraction ! Flux pairs: OX(20), HOX(23); CXHO(26), OCX(21); ! Matched reaction 39 O* + HCO* <=> OH* + CO* in Surface_Abstraction/training ! This reaction matched rate rule [C=*;*OH] ! family: Surface_Abstraction ! metal: None ! 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) = 89.56 kJ/mol OX(20)+CXHO(26)<=>HOX(23)+OCX(21) 3.298000e+21 0.000 0.000
507. OCX(21) + C.[Pt](53) CXHO(26) + C[Pt](52) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+7.1+9.3+10.4
SurfaceArrhenius(A=(8.81344e+12,'m^2/(mol*s)'), n=0.210277, Ea=(123.908,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 40 used for O-R;*=C=R] Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-R;*=C=R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW Ea raised from 122.8 to 123.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 29.34
S298 (cal/mol*K) = -30.80
G298 (kcal/mol) = 38.52
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: OCX(21), CXHO(26); C.[Pt](53), C[Pt](52); ! Average of [From training reaction 40 used for O-R;*=C=R] ! Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-R;*=C=R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW ! Ea raised from 122.8 to 123.9 kJ/mol to match endothermicity of reaction. OCX(21)+C.[Pt](53)<=>CXHO(26)+C[Pt](52) 8.813437e+16 0.210 29.615
548. CHX(25) + CXHO(26) OCX(21) + CH2X(151) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+17.1+17.5+17.7
SurfaceArrhenius(A=(1.20462e+18,'m^2/(mol*s)'), n=0.0505, Ea=(21.2,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 26 used for C#*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C#*;*R-H] for rate rule [C#*;*-C-H] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, 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: CHX(25), CH2X(151); CXHO(26), OCX(21); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 26 used for C#*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C#*;*R-H] for rate rule [C#*;*-C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -79.44 kJ/mol CHX(25)+CXHO(26)<=>OCX(21)+CH2X(151) 1.204624e+22 0.051 5.067
596. CXHO(26) + CC#[Pt](226) OCX(21) + C2H4X(183) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+17.1+17.5+17.7
SurfaceArrhenius(A=(1.20462e+18,'m^2/(mol*s)'), n=0.0505, Ea=(21.2,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 26 used for C#*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C#*;*R-H] for rate rule [C#*;*-C-H] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -31.11 kJ/mol""")
H298 (kcal/mol) = -6.56
S298 (cal/mol*K) = 2.93
G298 (kcal/mol) = -7.44
! Template reaction: Surface_Abstraction ! Flux pairs: CC#[Pt](226), C2H4X(183); CXHO(26), OCX(21); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 26 used for C#*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C#*;*R-H] for rate rule [C#*;*-C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -31.11 kJ/mol CXHO(26)+CC#[Pt](226)<=>OCX(21)+C2H4X(183) 1.204624e+22 0.051 5.067
890. CXHO(26) + CH2OX(152) OCX(21) + CO[Pt](164) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.398e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kcal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Matched reaction 44 CH2O* + HCO* <=> CH3O* + CO* in Surface_Adsorption_Abstraction_vdW/training This reaction matched rate rule [O=C;*C-H] family: Surface_Adsorption_Abstraction_vdW metal: None""")
H298 (kcal/mol) = -33.31
S298 (cal/mol*K) = -19.56
G298 (kcal/mol) = -27.48
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH2OX(152), CO[Pt](164); CXHO(26), OCX(21); ! Matched reaction 44 CH2O* + HCO* <=> CH3O* + CO* in Surface_Adsorption_Abstraction_vdW/training ! This reaction matched rate rule [O=C;*C-H] ! family: Surface_Adsorption_Abstraction_vdW ! metal: None CXHO(26)+CH2OX(152)<=>OCX(21)+CO[Pt](164) 3.398000e+21 0.000 0.000
935. HX(19) + CXHO(26) site(18) + CH2OX(152) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.5+14.4+15.3+15.8
SurfaceArrhenius(A=(1.932e+17,'m^2/(mol*s)'), n=0, Ea=(0.578279,'eV/molecule'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 30 HCO* + H* <=> CH2O* + X_4 in Surface_Dissociation_vdW/training This reaction matched rate rule [C-H;VacantSite] family: Surface_Dissociation_vdW metal: None Ea raised from 45.3 to 55.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 13.42
S298 (cal/mol*K) = 22.60
G298 (kcal/mol) = 6.68
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: CXHO(26), CH2OX(152); HX(19), CH2OX(152); ! Matched reaction 30 HCO* + H* <=> CH2O* + X_4 in Surface_Dissociation_vdW/training ! This reaction matched rate rule [C-H;VacantSite] ! family: Surface_Dissociation_vdW ! metal: None ! Ea raised from 45.3 to 55.8 kJ/mol to match endothermicity of reaction. HX(19)+CXHO(26)<=>site(18)+CH2OX(152) 1.932000e+21 0.000 13.335
942. CH2OX(152) + C[Pt](52) CXHO(26) + C.[Pt](53) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -70.55 kJ/mol Ea raised from -31.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -14.94
S298 (cal/mol*K) = 6.45
G298 (kcal/mol) = -16.86
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CH2OX(152), CXHO(26); C[Pt](52), C.[Pt](53); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -70.55 kJ/mol ! Ea raised from -31.3 to 0.0 kJ/mol. CH2OX(152)+C[Pt](52)<=>CXHO(26)+C.[Pt](53) 2.000000e+17 0.000 0.000
947. HOX(23) + CH2OX(152) O.[Pt](111) + CXHO(26) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*O-H] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -28.46 kJ/mol Ea raised from -18.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -8.58
S298 (cal/mol*K) = -5.97
G298 (kcal/mol) = -6.80
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CH2OX(152), CXHO(26); HOX(23), O.[Pt](111); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*O-H] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -28.46 kJ/mol ! Ea raised from -18.0 to 0.0 kJ/mol. HOX(23)+CH2OX(152)<=>O.[Pt](111)+CXHO(26) 2.000000e+17 0.000 0.000
955. OCX(21) + CH2OX(152) CXHO(26) + CXHO(26) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+7.2+9.3+10.3
SurfaceArrhenius(A=(4.40672e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 40 used for O-R;*=C=R] Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-R;*=C=R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 14.40
S298 (cal/mol*K) = -24.35
G298 (kcal/mol) = 21.66
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2OX(152), CXHO(26); OCX(21), CXHO(26); ! Average of [From training reaction 40 used for O-R;*=C=R] ! Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-R;*=C=R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW OCX(21)+CH2OX(152)<=>CXHO(26)+CXHO(26) 4.406719e+16 0.210 27.823
957. OX(20) + CH2OX(152) HOX(23) + CXHO(26) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 21 used for C-R;*=O Exact match found for rate rule [C-R;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -6.04
S298 (cal/mol*K) = -21.11
G298 (kcal/mol) = 0.25
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2OX(152), CXHO(26); OX(20), HOX(23); ! From training reaction 21 used for C-R;*=O ! Exact match found for rate rule [C-R;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW OX(20)+CH2OX(152)<=>HOX(23)+CXHO(26) 2.810000e+24 -0.101 22.156
963. CH2X(151) + CH2OX(152) CXHO(26) + C[Pt](52) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+7.2+9.3+10.3
SurfaceArrhenius(A=(4.40672e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -13.59
S298 (cal/mol*K) = -19.25
G298 (kcal/mol) = -7.85
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2OX(152), CXHO(26); CH2X(151), C[Pt](52); ! Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2X(151)+CH2OX(152)<=>CXHO(26)+C[Pt](52) 4.406719e+16 0.210 27.823
966. CHX(25) + CH2OX(152) CXHO(26) + CH2X(151) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+7.2+9.3+10.3
SurfaceArrhenius(A=(4.40672e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#CH] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -3.78
S298 (cal/mol*K) = -21.64
G298 (kcal/mol) = 2.67
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2OX(152), CXHO(26); CHX(25), CH2X(151); ! Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for ! O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#CH] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CHX(25)+CH2OX(152)<=>CXHO(26)+CH2X(151) 4.406719e+16 0.210 27.823
970. CH2OX(152) + C2H4X(183) CXHO(26) + CC[Pt](128) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+7.2+9.3+10.3
SurfaceArrhenius(A=(4.40672e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -12.51
S298 (cal/mol*K) = -15.80
G298 (kcal/mol) = -7.81
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H4X(183), CC[Pt](128); CH2OX(152), CXHO(26); ! Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2OX(152)+C2H4X(183)<=>CXHO(26)+CC[Pt](128) 4.406719e+16 0.210 27.823
975. CH2OX(152) + CC#[Pt](226) CXHO(26) + C2H4X(183) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+7.2+9.3+10.3
SurfaceArrhenius(A=(4.40672e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 7.84
S298 (cal/mol*K) = -21.42
G298 (kcal/mol) = 14.22
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CC#[Pt](226), C2H4X(183); CH2OX(152), CXHO(26); ! Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for ! O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2OX(152)+CC#[Pt](226)<=>CXHO(26)+C2H4X(183) 4.406719e+16 0.210 27.823
1007. CXHO(26) + CO[Pt](164) CH2OX(152) + CH2OX(152) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+9.6+12.4+13.8
SurfaceArrhenius(A=(9.6e+17,'m^2/(mol*s)'), n=0, Ea=(159.892,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = 18.91
S298 (cal/mol*K) = 43.91
G298 (kcal/mol) = 5.82
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: CO[Pt](164), CH2OX(152); CXHO(26), CH2OX(152); ! Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Beta_double_vdW CXHO(26)+CO[Pt](164)<=>CH2OX(152)+CH2OX(152) 9.600000e+21 0.000 38.215
1032. CXHO(26) + CHOX2(223) OCX(21) + [Pt]CO[Pt](150) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.5+17.0+17.2+17.2
SurfaceArrhenius(A=(2.14108e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -0.06 kJ/mol""")
H298 (kcal/mol) = -0.26
S298 (cal/mol*K) = -0.84
G298 (kcal/mol) = -0.01
! Template reaction: Surface_Abstraction ! Flux pairs: CHOX2(223), [Pt]CO[Pt](150); CXHO(26), OCX(21); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -0.06 kJ/mol CXHO(26)+CHOX2(223)<=>OCX(21)+[Pt]CO[Pt](150) 2.141079e+21 0.051 2.271
1124. CXHO(26) + C2H4X(183) OCX(21) + CC[Pt](128) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.5+17.0+17.2+17.2
SurfaceArrhenius(A=(2.14108e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -123.29 kJ/mol""")
H298 (kcal/mol) = -26.92
S298 (cal/mol*K) = 8.56
G298 (kcal/mol) = -29.47
! Template reaction: Surface_Abstraction ! Flux pairs: C2H4X(183), CC[Pt](128); CXHO(26), OCX(21); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -123.29 kJ/mol CXHO(26)+C2H4X(183)<=>OCX(21)+CC[Pt](128) 2.141079e+21 0.051 2.271
1195. site(18) + CXHO(26) CHOX2(223) Surface_DoubleBond_to_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.7+17.1+17.2+17.3
SurfaceArrhenius(A=(4.27e+15,'m^2/(mol*s)'), n=0.549, Ea=(4.184,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_DoubleBond_to_Bidentate""")
H298 (kcal/mol) = -17.01
S298 (cal/mol*K) = -1.95
G298 (kcal/mol) = -16.43
! Template reaction: Surface_DoubleBond_to_Bidentate ! Flux pairs: CXHO(26), CHOX2(223); site(18), CHOX2(223); ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_DoubleBond_to_Bidentate site(18)+CXHO(26)<=>CHOX2(223) 4.270000e+19 0.549 1.000
1280. CHOX2(223) + CH2OX(152) CXHO(26) + [Pt]CO[Pt](150) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+7.2+9.3+10.3
SurfaceArrhenius(A=(4.40672e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 14.14
S298 (cal/mol*K) = -25.19
G298 (kcal/mol) = 21.65
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2OX(152), [Pt]CO[Pt](150); CHOX2(223), CXHO(26); ! Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CHOX2(223)+CH2OX(152)<=>CXHO(26)+[Pt]CO[Pt](150) 4.406719e+16 0.210 27.823
575. CHX(25) + CH2X(151) C2H3X2(224) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+10.7+13.2+14.4
SurfaceArrhenius(A=(4.256e+17,'m^2/(mol*s)'), n=0.106, Ea=(138024,'J/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 4 CHX_3 + CH2X_4 <=> HCCH2_2X in Surface_Bidentate_Dissociation/training This reaction matched rate rule [Combined] family: Surface_Bidentate_Dissociation metal: None""")
H298 (kcal/mol) = -11.01
S298 (cal/mol*K) = -0.13
G298 (kcal/mol) = -10.97
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: CHX(25), C2H3X2(224); CH2X(151), C2H3X2(224); ! Matched reaction 4 CHX_3 + CH2X_4 <=> HCCH2_2X in Surface_Bidentate_Dissociation/training ! This reaction matched rate rule [Combined] ! family: Surface_Bidentate_Dissociation ! metal: None CHX(25)+CH2X(151)<=>C2H3X2(224) 4.256000e+21 0.106 32.989
580. site(18) + site(18) + C2H4X(183) HX(19) + C2H3X2(224) Surface_Dissociation_to_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.2+19.7+20.6+21.1
SurfaceArrhenius(A=(2.057e+20,'m^4/(mol^2*s)'), n=0.598, Ea=(45301.1,'J/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 2 HCCH3_X + Pt_5 + Pt_6 <=> HCCH2_2X + H_X in Surface_Dissociation_to_Bidentate/training This reaction matched rate rule [Combined;VacantSite1;VacantSite2] family: Surface_Dissociation_to_Bidentate metal: None""")
H298 (kcal/mol) = -5.84
S298 (cal/mol*K) = -4.83
G298 (kcal/mol) = -4.40
! Template reaction: Surface_Dissociation_to_Bidentate ! Flux pairs: C2H4X(183), C2H3X2(224); site(18), HX(19); site(18), HX(19); ! Matched reaction 2 HCCH3_X + Pt_5 + Pt_6 <=> HCCH2_2X + H_X in Surface_Dissociation_to_Bidentate/training ! This reaction matched rate rule [Combined;VacantSite1;VacantSite2] ! family: Surface_Dissociation_to_Bidentate ! metal: None site(18)+site(18)+C2H4X(183)<=>HX(19)+C2H3X2(224) 2.057000e+28 0.598 10.827
808. O.[Pt](111) + C2H2X2(225) HOX(23) + C2H3X2(224) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+7.5+9.6+10.6
SurfaceArrhenius(A=(8.81344e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 40 used for O-R;*=C=R] Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -1.76
S298 (cal/mol*K) = -21.43
G298 (kcal/mol) = 4.63
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H2X2(225), C2H3X2(224); O.[Pt](111), HOX(23); ! Average of [From training reaction 40 used for O-R;*=C=R] ! Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW O.[Pt](111)+C2H2X2(225)<=>HOX(23)+C2H3X2(224) 8.813437e+16 0.210 27.823
811. site(18) + C2H3X2(224) HX(19) + C2H2X2(225) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.4+14.2+15.5+16.2
SurfaceArrhenius(A=(1.946e+16,'m^2/(mol*s)'), n=0.512, Ea=(69707.5,'J/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 60 HCCH2_2X + Ni_4 <=> HCCH_2X + HX_5 in Surface_Dissociation/training This reaction matched rate rule [C-H_Bidentate;VacantSite] family: Surface_Dissociation metal: None""")
H298 (kcal/mol) = -3.08
S298 (cal/mol*K) = 4.80
G298 (kcal/mol) = -4.51
! Template reaction: Surface_Dissociation ! Flux pairs: C2H3X2(224), HX(19); C2H3X2(224), C2H2X2(225); ! Matched reaction 60 HCCH2_2X + Ni_4 <=> HCCH_2X + HX_5 in Surface_Dissociation/training ! This reaction matched rate rule [C-H_Bidentate;VacantSite] ! family: Surface_Dissociation ! metal: None site(18)+C2H3X2(224)<=>HX(19)+C2H2X2(225) 1.946000e+20 0.512 16.660
812. CH2X(151) + C2H3X2(224) C[Pt](52) + C2H2X2(225) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.8+17.3+17.5+17.6
SurfaceArrhenius(A=(4.28216e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -23.76 kJ/mol""")
H298 (kcal/mol) = -3.25
S298 (cal/mol*K) = 8.15
G298 (kcal/mol) = -5.68
! Template reaction: Surface_Abstraction ! Flux pairs: CH2X(151), C[Pt](52); C2H3X2(224), C2H2X2(225); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -23.76 kJ/mol CH2X(151)+C2H3X2(224)<=>C[Pt](52)+C2H2X2(225) 4.282158e+21 0.051 2.271
815. OX(20) + C2H3X2(224) HOX(23) + C2H2X2(225) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+16.9+17.2+17.4
SurfaceArrhenius(A=(6.596e+17,'m^2/(mol*s)'), n=0, Ea=(17.071,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 39 used for O;*-C-H Exact match found for rate rule [O;*-C-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 explicit rate rules, but this direction has a rule with a lower rank (1 vs 3). dGrxn(298 K) = 10.16 kJ/mol Ea raised from 0.0 to 17.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 4.30
S298 (cal/mol*K) = 6.29
G298 (kcal/mol) = 2.43
! Template reaction: Surface_Abstraction ! Flux pairs: OX(20), HOX(23); C2H3X2(224), C2H2X2(225); ! From training reaction 39 used for O;*-C-H ! Exact match found for rate rule [O;*-C-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 explicit rate rules, but this direction has a rule with a lower rank (1 vs 3). ! dGrxn(298 K) = 10.16 kJ/mol ! Ea raised from 0.0 to 17.1 kJ/mol to match endothermicity of reaction. OX(20)+C2H3X2(224)<=>HOX(23)+C2H2X2(225) 6.596000e+21 0.000 4.080
818. C.[Pt](53) + C2H2X2(225) C[Pt](52) + C2H3X2(224) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+7.8+9.9+10.9
SurfaceArrhenius(A=(1.76269e+13,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 8.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 4.60
S298 (cal/mol*K) = -33.85
G298 (kcal/mol) = 14.69
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H2X2(225), C2H3X2(224); C.[Pt](53), C[Pt](52); ! Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 8.0 ! family: Surface_Abstraction_vdW C.[Pt](53)+C2H2X2(225)<=>C[Pt](52)+C2H3X2(224) 1.762687e+17 0.210 27.823
830. CH2X(151) + C2H2X2(225) CHX(25) + C2H3X2(224) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [Average of [From training reaction 24 used for C=*;*OH]] Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -20.29 kJ/mol""")
H298 (kcal/mol) = -6.56
S298 (cal/mol*K) = -5.76
G298 (kcal/mol) = -4.85
! Template reaction: Surface_Abstraction ! Flux pairs: C2H2X2(225), CHX(25); CH2X(151), C2H3X2(224); ! Average of [Average of [From training reaction 24 used for C=*;*OH]] ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -20.29 kJ/mol CH2X(151)+C2H2X2(225)<=>CHX(25)+C2H3X2(224) 2.780000e+21 0.101 4.541 DUPLICATE
832. CH2X(151) + C2H2X2(225) CHX(25) + C2H3X2(224) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+17.1+17.4+17.6
SurfaceArrhenius(A=(5.56e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 24 used for C=*;*OH] Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -20.29 kJ/mol""")
H298 (kcal/mol) = -6.56
S298 (cal/mol*K) = -5.76
G298 (kcal/mol) = -4.85
! Template reaction: Surface_Abstraction ! Flux pairs: CH2X(151), CHX(25); C2H2X2(225), C2H3X2(224); ! Average of [From training reaction 24 used for C=*;*OH] ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -20.29 kJ/mol CH2X(151)+C2H2X2(225)<=>CHX(25)+C2H3X2(224) 5.560000e+21 0.101 4.541 DUPLICATE
839. C2H2X2(225) + C2H4X(183) CC#[Pt](226) + C2H3X2(224) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 24 used for C=*;*OH] Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -68.61 kJ/mol""")
H298 (kcal/mol) = -18.18
S298 (cal/mol*K) = -5.98
G298 (kcal/mol) = -16.40
! Template reaction: Surface_Abstraction ! Flux pairs: C2H4X(183), CC#[Pt](226); C2H2X2(225), C2H3X2(224); ! Average of [From training reaction 24 used for C=*;*OH] ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -68.61 kJ/mol C2H2X2(225)+C2H4X(183)<=>CC#[Pt](226)+C2H3X2(224) 2.780000e+21 0.101 4.541
929. CH2OX(152) + C2H3X2(224) CO[Pt](164) + C2H2X2(225) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 43 used for O=C;*C-H Exact match found for rate rule [O=C;*C-H] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -8.57
S298 (cal/mol*K) = -16.51
G298 (kcal/mol) = -3.65
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: C2H3X2(224), C2H2X2(225); CH2OX(152), CO[Pt](164); ! From training reaction 43 used for O=C;*C-H ! Exact match found for rate rule [O=C;*C-H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX(152)+C2H3X2(224)<=>CO[Pt](164)+C2H2X2(225) 3.628000e+20 0.000 9.685
995. CH2OX(152) + C2H2X2(225) CXHO(26) + C2H3X2(224) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+7.5+9.6+10.6
SurfaceArrhenius(A=(8.81344e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -10.34
S298 (cal/mol*K) = -27.40
G298 (kcal/mol) = -2.18
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H2X2(225), C2H3X2(224); CH2OX(152), CXHO(26); ! Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW CH2OX(152)+C2H2X2(225)<=>CXHO(26)+C2H3X2(224) 8.813437e+16 0.210 27.823
1058. CHX(25) + [Pt]CO[Pt](150) OX(20) + C2H3X2(224) 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=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [Average of [From training reaction 26 used for C#*;*OH]] Estimated using template [C#*;Donating] for rate rule [C#*;*-O-C] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -77.47 kJ/mol""")
H298 (kcal/mol) = -17.88
S298 (cal/mol*K) = 2.13
G298 (kcal/mol) = -18.52
! Template reaction: Surface_Abstraction ! Flux pairs: [Pt]CO[Pt](150), OX(20); CHX(25), C2H3X2(224); ! Average of [Average of [From training reaction 26 used for C#*;*OH]] ! Estimated using template [C#*;Donating] for rate rule [C#*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -77.47 kJ/mol CHX(25)+[Pt]CO[Pt](150)<=>OX(20)+C2H3X2(224) 4.400000e+22 0.101 10.134
1085. [Pt]CO[Pt](150) + C2H2X2(225) CHOX2(223) + C2H3X2(224) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.1+17.6+17.8+17.9
SurfaceArrhenius(A=(8.56432e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -99.66 kJ/mol""")
H298 (kcal/mol) = -24.48
S298 (cal/mol*K) = -2.21
G298 (kcal/mol) = -23.82
! Template reaction: Surface_Abstraction ! Flux pairs: [Pt]CO[Pt](150), CHOX2(223); C2H2X2(225), C2H3X2(224); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -99.66 kJ/mol [Pt]CO[Pt](150)+C2H2X2(225)<=>CHOX2(223)+C2H3X2(224) 8.564317e+21 0.051 2.271
1171. C2H3X2(224) + C2H4X(183) C2H2X2(225) + CC[Pt](128) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.8+17.3+17.5+17.6
SurfaceArrhenius(A=(4.28216e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -23.57 kJ/mol""")
H298 (kcal/mol) = -2.17
S298 (cal/mol*K) = 11.61
G298 (kcal/mol) = -5.63
! Template reaction: Surface_Abstraction ! Flux pairs: C2H4X(183), CC[Pt](128); C2H3X2(224), C2H2X2(225); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -23.57 kJ/mol C2H3X2(224)+C2H4X(183)<=>C2H2X2(225)+CC[Pt](128) 4.282158e+21 0.051 2.271
1231. OX(20) + C2H3X2(224) CHOX2(223) + CH2X(151) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [Average of [Average of [From training reaction 39 used for O;*-C-H]]] Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -1.91 kJ/mol""")
H298 (kcal/mol) = -0.03
S298 (cal/mol*K) = 1.41
G298 (kcal/mol) = -0.46
! Template reaction: Surface_Abstraction ! Flux pairs: OX(20), CHOX2(223); C2H3X2(224), CH2X(151); ! Average of [Average of [Average of [From training reaction 39 used for O;*-C-H]]] ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -1.91 kJ/mol OX(20)+C2H3X2(224)<=>CHOX2(223)+CH2X(151) 3.298000e+21 0.000 0.000
1350. CXHO(26) + C2H2X2(225) OCX(21) + C2H3X2(224) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.8+17.3+17.5+17.6
SurfaceArrhenius(A=(4.28216e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -99.72 kJ/mol""")
H298 (kcal/mol) = -24.74
S298 (cal/mol*K) = -3.05
G298 (kcal/mol) = -23.83
! Template reaction: Surface_Abstraction ! Flux pairs: CXHO(26), OCX(21); C2H2X2(225), C2H3X2(224); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -99.72 kJ/mol CXHO(26)+C2H2X2(225)<=>OCX(21)+C2H3X2(224) 4.282158e+21 0.051 2.271
1432. CH2X(151) + C2H2X2(225) CHX(25) + C2H3X2(224) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [Average of [From training reaction 24 used for C=*;*OH]] Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -20.29 kJ/mol""")
H298 (kcal/mol) = -6.56
S298 (cal/mol*K) = -5.76
G298 (kcal/mol) = -4.85
! Template reaction: Surface_Abstraction ! Flux pairs: CH2X(151), C2H3X2(224); C2H2X2(225), CHX(25); ! Average of [Average of [From training reaction 24 used for C=*;*OH]] ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -20.29 kJ/mol CH2X(151)+C2H2X2(225)<=>CHX(25)+C2H3X2(224) 2.780000e+21 0.101 4.541 DUPLICATE
1433. CH2X(151) + C2H2X2(225) CHX(25) + C2H3X2(224) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+17.1+17.4+17.6
SurfaceArrhenius(A=(5.56e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 24 used for C=*;*OH] Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -20.29 kJ/mol""")
H298 (kcal/mol) = -6.56
S298 (cal/mol*K) = -5.76
G298 (kcal/mol) = -4.85
! Template reaction: Surface_Abstraction ! Flux pairs: C2H2X2(225), C2H3X2(224); CH2X(151), CHX(25); ! Average of [From training reaction 24 used for C=*;*OH] ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -20.29 kJ/mol CH2X(151)+C2H2X2(225)<=>CHX(25)+C2H3X2(224) 5.560000e+21 0.101 4.541 DUPLICATE
1437. site(18) + C3H4X2(460) CHX(25) + C2H3X2(224) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+17.4+17.9+18.1
SurfaceArrhenius(A=(1.47195e+19,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Average of [From training reaction 48 used for C-H;VacantSite + Average of [From training reaction 4 used for C-OH;VacantSite]] Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation""")
H298 (kcal/mol) = -1.69
S298 (cal/mol*K) = -14.84
G298 (kcal/mol) = 2.73
! Template reaction: Surface_Dissociation ! Flux pairs: C3H4X2(460), C2H3X2(224); C3H4X2(460), CHX(25); ! Average of [From training reaction 48 used for C-H;VacantSite + Average of [From training reaction 4 used for C-OH;VacantSite]] ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation site(18)+C3H4X2(460)<=>CHX(25)+C2H3X2(224) 1.471951e+23 -0.106 6.489
1525. site(18) + C3H4X2(460) HX(19) + C3H3X2(483) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.9+17.9+17.9+17.9
SurfaceArrhenius(A=(7.42e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 48 used for C-H;VacantSite Exact match found for rate rule [C-H;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation""")
H298 (kcal/mol) = -7.54
S298 (cal/mol*K) = 3.70
G298 (kcal/mol) = -8.64
! Template reaction: Surface_Dissociation ! Flux pairs: C3H4X2(460), C3H3X2(483); C3H4X2(460), HX(19); ! From training reaction 48 used for C-H;VacantSite ! Exact match found for rate rule [C-H;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation site(18)+C3H4X2(460)<=>HX(19)+C3H3X2(483) 7.420000e+21 0.000 0.000
1533. C.[Pt](53) + C3H3X2(483) C[Pt](52) + C3H4X2(460) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+7.5+9.6+10.6
SurfaceArrhenius(A=(8.81344e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 9.06
S298 (cal/mol*K) = -32.75
G298 (kcal/mol) = 18.82
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C3H3X2(483), C3H4X2(460); C.[Pt](53), C[Pt](52); ! Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for ! O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW C.[Pt](53)+C3H3X2(483)<=>C[Pt](52)+C3H4X2(460) 8.813437e+16 0.210 27.823
1536. O.[Pt](111) + C3H3X2(483) HOX(23) + C3H4X2(460) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+7.2+9.3+10.3
SurfaceArrhenius(A=(4.40672e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Average of [Average of [From training reaction 40 used for O-R;*=C=R]] Estimated using template [O-R;*C] for rate rule [O-R;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 2.70
S298 (cal/mol*K) = -20.33
G298 (kcal/mol) = 8.76
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C3H3X2(483), C3H4X2(460); O.[Pt](111), HOX(23); ! Average of [Average of [From training reaction 40 used for O-R;*=C=R]] ! Estimated using template [O-R;*C] for rate rule [O-R;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O.[Pt](111)+C3H3X2(483)<=>HOX(23)+C3H4X2(460) 4.406719e+16 0.210 27.823
1541. CXHO(26) + C3H3X2(483) OCX(21) + C3H4X2(460) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+17.1+17.5+17.7
SurfaceArrhenius(A=(1.20462e+18,'m^2/(mol*s)'), n=0.0505, Ea=(21.2,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 26 used for C#*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C#*;*R-H] for rate rule [C#*;*-C-H] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -82.42 kJ/mol""")
H298 (kcal/mol) = -20.28
S298 (cal/mol*K) = -1.95
G298 (kcal/mol) = -19.70
! Template reaction: Surface_Abstraction ! Flux pairs: C3H3X2(483), C3H4X2(460); CXHO(26), OCX(21); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 26 used for C#*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C#*;*R-H] for rate rule [C#*;*-C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -82.42 kJ/mol CXHO(26)+C3H3X2(483)<=>OCX(21)+C3H4X2(460) 1.204624e+22 0.051 5.067
1546. HOX(23) + C3H3X2(483) OX(20) + C3H4X2(460) 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=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 26 used for C#*;*OH Exact match found for rate rule [C#*;*OH] Euclidian distance = 0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: This direction matched an entry in Surface_Abstraction, the other was just an estimate. dGrxn(298 K) = 7.14 kJ/mol""")
H298 (kcal/mol) = 0.16
S298 (cal/mol*K) = -5.19
G298 (kcal/mol) = 1.71
! Template reaction: Surface_Abstraction ! Flux pairs: C3H3X2(483), C3H4X2(460); HOX(23), OX(20); ! From training reaction 26 used for C#*;*OH ! Exact match found for rate rule [C#*;*OH] ! Euclidian distance = 0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! This direction matched an entry in Surface_Abstraction, the other was just an estimate. ! dGrxn(298 K) = 7.14 kJ/mol HOX(23)+C3H3X2(483)<=>OX(20)+C3H4X2(460) 4.400000e+22 0.101 10.134
1555. CH2X(151) + C3H4X2(460) C[Pt](52) + C3H3X2(483) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 24 used for C=*;*OH] Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -41.06 kJ/mol""")
H298 (kcal/mol) = -7.71
S298 (cal/mol*K) = 7.05
G298 (kcal/mol) = -9.81
! Template reaction: Surface_Abstraction ! Flux pairs: C3H4X2(460), C3H3X2(483); CH2X(151), C[Pt](52); ! Average of [From training reaction 24 used for C=*;*OH] ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -41.06 kJ/mol CH2X(151)+C3H4X2(460)<=>C[Pt](52)+C3H3X2(483) 2.780000e+21 0.101 4.541
1560. CH2X(151) + C3H3X2(483) CHX(25) + C3H4X2(460) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.8+17.0+17.8+18.2
SurfaceArrhenius(A=(8.8e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 26 used for C#*;*OH] Estimated using template [C#*;*R-H] for rate rule [C#*;*=C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -2.99 kJ/mol""")
H298 (kcal/mol) = -2.10
S298 (cal/mol*K) = -4.66
G298 (kcal/mol) = -0.71
! Template reaction: Surface_Abstraction ! Flux pairs: C3H3X2(483), C3H4X2(460); CH2X(151), CHX(25); ! Average of [From training reaction 26 used for C#*;*OH] ! Estimated using template [C#*;*R-H] for rate rule [C#*;*=C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -2.99 kJ/mol CH2X(151)+C3H3X2(483)<=>CHX(25)+C3H4X2(460) 8.800000e+22 0.101 10.134
1564. C2H4X(183) + C3H4X2(460) CC[Pt](128) + C3H3X2(483) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 24 used for C=*;*OH] Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -40.86 kJ/mol""")
H298 (kcal/mol) = -6.64
S298 (cal/mol*K) = 10.50
G298 (kcal/mol) = -9.77
! Template reaction: Surface_Abstraction ! Flux pairs: C3H4X2(460), C3H3X2(483); C2H4X(183), CC[Pt](128); ! Average of [From training reaction 24 used for C=*;*OH] ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -40.86 kJ/mol C2H4X(183)+C3H4X2(460)<=>CC[Pt](128)+C3H3X2(483) 2.780000e+21 0.101 4.541
1571. C2H4X(183) + C3H3X2(483) CC#[Pt](226) + C3H4X2(460) 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=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 26 used for C#*;*OH] Estimated using template [C#*;*R-H] for rate rule [C#*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -51.31 kJ/mol""")
H298 (kcal/mol) = -13.72
S298 (cal/mol*K) = -4.88
G298 (kcal/mol) = -12.26
! Template reaction: Surface_Abstraction ! Flux pairs: C3H3X2(483), C3H4X2(460); C2H4X(183), CC#[Pt](226); ! Average of [From training reaction 26 used for C#*;*OH] ! Estimated using template [C#*;*R-H] for rate rule [C#*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -51.31 kJ/mol C2H4X(183)+C3H3X2(483)<=>CC#[Pt](226)+C3H4X2(460) 4.400000e+22 0.101 10.134
1590. C2H2X2(225) + C3H4X2(460) C2H3X2(224) + C3H3X2(483) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+17.1+17.4+17.6
SurfaceArrhenius(A=(5.56e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 24 used for C=*;*OH] Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -17.30 kJ/mol""")
H298 (kcal/mol) = -4.46
S298 (cal/mol*K) = -1.10
G298 (kcal/mol) = -4.13
! Template reaction: Surface_Abstraction ! Flux pairs: C3H4X2(460), C3H3X2(483); C2H2X2(225), C2H3X2(224); ! Average of [From training reaction 24 used for C=*;*OH] ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -17.30 kJ/mol C2H2X2(225)+C3H4X2(460)<=>C2H3X2(224)+C3H3X2(483) 5.560000e+21 0.101 4.541
1602. CH2OX(152) + C3H4X2(460) CO[Pt](164) + C3H3X2(483) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Average of [From training reaction 43 used for O=C;*C-H] Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -13.03
S298 (cal/mol*K) = -17.61
G298 (kcal/mol) = -7.78
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: C3H4X2(460), C3H3X2(483); CH2OX(152), CO[Pt](164); ! Average of [From training reaction 43 used for O=C;*C-H] ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX(152)+C3H4X2(460)<=>CO[Pt](164)+C3H3X2(483) 3.628000e+20 0.000 9.685
1616. [Pt]CO[Pt](150) + C3H3X2(483) CHOX2(223) + C3H4X2(460) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.3+17.4+17.8+18.0
SurfaceArrhenius(A=(2.40925e+18,'m^2/(mol*s)'), n=0.0505, Ea=(21.2,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 26 used for C#*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C#*;*R-H] for rate rule [C#*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -82.37 kJ/mol""")
H298 (kcal/mol) = -20.02
S298 (cal/mol*K) = -1.11
G298 (kcal/mol) = -19.69
! Template reaction: Surface_Abstraction ! Flux pairs: C3H3X2(483), C3H4X2(460); [Pt]CO[Pt](150), CHOX2(223); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 26 used for C#*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C#*;*R-H] for rate rule [C#*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -82.37 kJ/mol [Pt]CO[Pt](150)+C3H3X2(483)<=>CHOX2(223)+C3H4X2(460) 2.409249e+22 0.051 5.067
1625. CH2OX(152) + C3H3X2(483) CXHO(26) + C3H4X2(460) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+7.2+9.3+10.3
SurfaceArrhenius(A=(4.40672e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -5.88
S298 (cal/mol*K) = -26.30
G298 (kcal/mol) = 1.96
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C3H3X2(483), C3H4X2(460); CH2OX(152), CXHO(26); ! Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for ! O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2OX(152)+C3H3X2(483)<=>CXHO(26)+C3H4X2(460) 4.406719e+16 0.210 27.823
1644. HX(19) + C3H2X2(504) site(18) + C3H3X2(483) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+10.0+12.3+13.4
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(132.169,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 29 used for *-C=O;H-*] Estimated using template [*-C=;H-*] for rate rule [*-C=C;H-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 31.59
S298 (cal/mol*K) = -4.94
G298 (kcal/mol) = 33.06
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: C3H2X2(504), C3H3X2(483); HX(19), C3H3X2(483); ! Average of [From training reaction 29 used for *-C=O;H-*] ! Estimated using template [*-C=;H-*] for rate rule [*-C=C;H-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta HX(19)+C3H2X2(504)<=>site(18)+C3H3X2(483) 7.620000e+20 0.000 31.589
1666. OCX(21) + C3H3X2(483) CXHO(26) + C3H2X2(504) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+11.8+13.8+14.8
SurfaceArrhenius(A=(6.4e+17,'m^2/(mol*s)'), n=0, Ea=(114.472,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -3.77
S298 (cal/mol*K) = 3.19
G298 (kcal/mol) = -4.72
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: C3H3X2(483), C3H2X2(504); OCX(21), CXHO(26); ! Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Beta OCX(21)+C3H3X2(483)<=>CXHO(26)+C3H2X2(504) 6.400000e+21 0.000 27.359
1674. OX(20) + C3H3X2(483) HOX(23) + C3H2X2(504) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.2+16.0+16.6+16.9
SurfaceArrhenius(A=(6.4e+17,'m^2/(mol*s)'), n=0, Ea=(34.0829,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [C-H;O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -24.21
S298 (cal/mol*K) = 6.43
G298 (kcal/mol) = -26.13
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: C3H3X2(483), C3H2X2(504); OX(20), HOX(23); ! Exact match found for rate rule [C-H;O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Beta OX(20)+C3H3X2(483)<=>HOX(23)+C3H2X2(504) 6.400000e+21 0.000 8.146
1689. CH2X(151) + C3H3X2(483) C[Pt](52) + C3H2X2(504) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.3+17.6+17.7+17.7
SurfaceArrhenius(A=(6.4e+17,'m^2/(mol*s)'), n=0, Ea=(4.38265,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -31.76
S298 (cal/mol*K) = 8.29
G298 (kcal/mol) = -34.23
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: C3H3X2(483), C3H2X2(504); CH2X(151), C[Pt](52); ! Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Beta CH2X(151)+C3H3X2(483)<=>C[Pt](52)+C3H2X2(504) 6.400000e+21 0.000 1.047
1706. C2H4X(183) + C3H3X2(483) CC[Pt](128) + C3H2X2(504) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.9+17.4+17.5+17.6
SurfaceArrhenius(A=(6.4e+17,'m^2/(mol*s)'), n=0, Ea=(8.61004,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -30.69
S298 (cal/mol*K) = 11.74
G298 (kcal/mol) = -34.19
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: C3H3X2(483), C3H2X2(504); C2H4X(183), CC[Pt](128); ! Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Beta C2H4X(183)+C3H3X2(483)<=>CC[Pt](128)+C3H2X2(504) 6.400000e+21 0.000 2.058
1748. C2H2X2(225) + C3H3X2(483) C2H3X2(224) + C3H2X2(504) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.3+17.2+17.5+17.7
SurfaceArrhenius(A=(1.28e+18,'m^2/(mol*s)'), n=0, Ea=(17.1592,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -28.51
S298 (cal/mol*K) = 0.14
G298 (kcal/mol) = -28.55
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: C3H3X2(483), C3H2X2(504); C2H2X2(225), C2H3X2(224); ! Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_Beta C2H2X2(225)+C3H3X2(483)<=>C2H3X2(224)+C3H2X2(504) 1.280000e+22 0.000 4.101
1794. CHOX2(223) + C3H3X2(483) [Pt]CO[Pt](150) + C3H2X2(504) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+11.9+13.9+14.8
SurfaceArrhenius(A=(6.4e+17,'m^2/(mol*s)'), n=0, Ea=(113.439,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -4.03
S298 (cal/mol*K) = 2.35
G298 (kcal/mol) = -4.73
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: C3H3X2(483), C3H2X2(504); CHOX2(223), [Pt]CO[Pt](150); ! Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Beta CHOX2(223)+C3H3X2(483)<=>[Pt]CO[Pt](150)+C3H2X2(504) 6.400000e+21 0.000 27.112
1852. site(18) + C3H2X2(504) HX(19) + C3HX2(578) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.1+16.3+16.7+17.0
SurfaceArrhenius(A=(3.71e+17,'m^2/(mol*s)'), n=0, Ea=(23.5617,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 48 used for C-H;VacantSite Exact match found for rate rule [C-H;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 0.0 to 23.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 5.32
S298 (cal/mol*K) = -12.53
G298 (kcal/mol) = 9.05
! Template reaction: Surface_Dissociation ! Flux pairs: C3H2X2(504), C3HX2(578); C3H2X2(504), HX(19); ! From training reaction 48 used for C-H;VacantSite ! Exact match found for rate rule [C-H;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 0.0 to 23.6 kJ/mol to match endothermicity of reaction. site(18)+C3H2X2(504)<=>HX(19)+C3HX2(578) 3.710000e+21 0.000 5.631
1862. C.[Pt](53) + C3HX2(578) C[Pt](52) + C3H2X2(504) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+7.5+9.6+10.6
SurfaceArrhenius(A=(8.81344e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 40 used for O-R;*=C=R] Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-R;*=C=R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -3.79
S298 (cal/mol*K) = -16.52
G298 (kcal/mol) = 1.13
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C3HX2(578), C3H2X2(504); C.[Pt](53), C[Pt](52); ! Average of [From training reaction 40 used for O-R;*=C=R] ! Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-R;*=C=R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW C.[Pt](53)+C3HX2(578)<=>C[Pt](52)+C3H2X2(504) 8.813437e+16 0.210 27.823 DUPLICATE
1866. O.[Pt](111) + C3HX2(578) HOX(23) + C3H2X2(504) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+7.2+9.3+10.3
SurfaceArrhenius(A=(4.40672e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 40 used for O-R;*=C=R Exact match found for rate rule [O-R;*=C=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -10.15
S298 (cal/mol*K) = -4.10
G298 (kcal/mol) = -8.93
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C3HX2(578), C3H2X2(504); O.[Pt](111), HOX(23); ! From training reaction 40 used for O-R;*=C=R ! Exact match found for rate rule [O-R;*=C=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O.[Pt](111)+C3HX2(578)<=>HOX(23)+C3H2X2(504) 4.406719e+16 0.210 27.823 DUPLICATE
1871. CXHO(26) + C3HX2(578) OCX(21) + C3H2X2(504) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.5+17.0+17.2+17.2
SurfaceArrhenius(A=(2.14108e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -156.45 kJ/mol""")
H298 (kcal/mol) = -33.14
S298 (cal/mol*K) = 14.28
G298 (kcal/mol) = -37.39
! Template reaction: Surface_Abstraction ! Flux pairs: C3HX2(578), C3H2X2(504); CXHO(26), OCX(21); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -156.45 kJ/mol CXHO(26)+C3HX2(578)<=>OCX(21)+C3H2X2(504) 2.141079e+21 0.051 2.271 DUPLICATE
1879. OX(20) + C3H2X2(504) HOX(23) + C3HX2(578) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.8+14.7+15.6+16.1
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(54.3423,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 39 used for O;*-C-H Exact match found for rate rule [O;*-C-H] Euclidian distance = 0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions matched explicit rate rules, but this direction has a rule with a lower rank (1 vs 3). dGrxn(298 K) = 66.88 kJ/mol Ea raised from 0.0 to 54.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 12.70
S298 (cal/mol*K) = -11.04
G298 (kcal/mol) = 15.99
! Template reaction: Surface_Abstraction ! Flux pairs: C3H2X2(504), C3HX2(578); OX(20), HOX(23); ! From training reaction 39 used for O;*-C-H ! Exact match found for rate rule [O;*-C-H] ! Euclidian distance = 0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions matched explicit rate rules, but this direction has a rule with a lower rank (1 vs 3). ! dGrxn(298 K) = 66.88 kJ/mol ! Ea raised from 0.0 to 54.3 kJ/mol to match endothermicity of reaction. OX(20)+C3H2X2(504)<=>HOX(23)+C3HX2(578) 3.298000e+21 0.000 12.988 DUPLICATE
1891. C[Pt](52) + C3HX2(578) CH2X(151) + C3H2X2(504) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.0+17.5+17.6+17.7
SurfaceArrhenius(A=(6.42324e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -32.97 kJ/mol""")
H298 (kcal/mol) = -5.14
S298 (cal/mol*K) = 9.18
G298 (kcal/mol) = -7.88
! Template reaction: Surface_Abstraction ! Flux pairs: C3HX2(578), C3H2X2(504); C[Pt](52), CH2X(151); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -32.97 kJ/mol C[Pt](52)+C3HX2(578)<=>CH2X(151)+C3H2X2(504) 6.423238e+21 0.051 2.271 DUPLICATE
1898. CH2X(151) + C3HX2(578) CHX(25) + C3H2X2(504) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 24 used for C=*;*OH] Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -77.01 kJ/mol""")
H298 (kcal/mol) = -14.96
S298 (cal/mol*K) = 11.57
G298 (kcal/mol) = -18.41
! Template reaction: Surface_Abstraction ! Flux pairs: C3HX2(578), C3H2X2(504); CH2X(151), CHX(25); ! Average of [From training reaction 24 used for C=*;*OH] ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -77.01 kJ/mol CH2X(151)+C3HX2(578)<=>CHX(25)+C3H2X2(504) 2.780000e+21 0.101 4.541 DUPLICATE
1904. CC[Pt](128) + C3HX2(578) C2H4X(183) + C3H2X2(504) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.8+17.3+17.5+17.6
SurfaceArrhenius(A=(4.28216e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -33.16 kJ/mol""")
H298 (kcal/mol) = -6.22
S298 (cal/mol*K) = 5.73
G298 (kcal/mol) = -7.93
! Template reaction: Surface_Abstraction ! Flux pairs: C3HX2(578), C3H2X2(504); CC[Pt](128), C2H4X(183); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -33.16 kJ/mol CC[Pt](128)+C3HX2(578)<=>C2H4X(183)+C3H2X2(504) 4.282158e+21 0.051 2.271 DUPLICATE
1912. C2H4X(183) + C3HX2(578) CC#[Pt](226) + C3H2X2(504) 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=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 24 used for C=*;*OH] Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -125.33 kJ/mol""")
H298 (kcal/mol) = -26.57
S298 (cal/mol*K) = 11.35
G298 (kcal/mol) = -29.96
! Template reaction: Surface_Abstraction ! Flux pairs: C3HX2(578), C3H2X2(504); C2H4X(183), CC#[Pt](226); ! Average of [From training reaction 24 used for C=*;*OH] ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -125.33 kJ/mol C2H4X(183)+C3HX2(578)<=>CC#[Pt](226)+C3H2X2(504) 1.390000e+21 0.101 4.541 DUPLICATE
1937. C2H3X2(224) + C3HX2(578) C2H2X2(225) + C3H2X2(504) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.8+17.3+17.5+17.6
SurfaceArrhenius(A=(4.28216e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -56.72 kJ/mol""")
H298 (kcal/mol) = -8.39
S298 (cal/mol*K) = 17.33
G298 (kcal/mol) = -13.56
! Template reaction: Surface_Abstraction ! Flux pairs: C3HX2(578), C3H2X2(504); C2H3X2(224), C2H2X2(225); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -56.72 kJ/mol C2H3X2(224)+C3HX2(578)<=>C2H2X2(225)+C3H2X2(504) 4.282158e+21 0.051 2.271 DUPLICATE
1955. CH2OX(152) + C3H2X2(504) CO[Pt](164) + C3HX2(578) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 43 used for O=C;*C-H Exact match found for rate rule [O=C;*C-H] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -0.17
S298 (cal/mol*K) = -33.84
G298 (kcal/mol) = 9.91
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: C3H2X2(504), C3HX2(578); CH2OX(152), CO[Pt](164); ! From training reaction 43 used for O=C;*C-H ! Exact match found for rate rule [O=C;*C-H] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX(152)+C3H2X2(504)<=>CO[Pt](164)+C3HX2(578) 1.814000e+20 0.000 9.685 DUPLICATE
1975. [Pt]CO[Pt](150) + C3HX2(578) CHOX2(223) + C3H2X2(504) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.8+17.3+17.5+17.6
SurfaceArrhenius(A=(4.28216e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -156.39 kJ/mol""")
H298 (kcal/mol) = -32.87
S298 (cal/mol*K) = 15.12
G298 (kcal/mol) = -37.38
! Template reaction: Surface_Abstraction ! Flux pairs: C3HX2(578), C3H2X2(504); [Pt]CO[Pt](150), CHOX2(223); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -156.39 kJ/mol [Pt]CO[Pt](150)+C3HX2(578)<=>CHOX2(223)+C3H2X2(504) 4.282158e+21 0.051 2.271 DUPLICATE
1989. CH2OX(152) + C3HX2(578) CXHO(26) + C3H2X2(504) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+7.2+9.3+10.3
SurfaceArrhenius(A=(4.40672e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 40 used for O-R;*=C=R] Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-R;*=C=R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -18.73
S298 (cal/mol*K) = -10.07
G298 (kcal/mol) = -15.73
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C3HX2(578), C3H2X2(504); CH2OX(152), CXHO(26); ! Average of [From training reaction 40 used for O-R;*=C=R] ! Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-R;*=C=R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2OX(152)+C3HX2(578)<=>CXHO(26)+C3H2X2(504) 4.406719e+16 0.210 27.823 DUPLICATE
2016. C3HX2(578) + C3H4X2(460) C3H2X2(504) + C3H3X2(483) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 24 used for C=*;*OH] Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -74.02 kJ/mol""")
H298 (kcal/mol) = -12.85
S298 (cal/mol*K) = 16.23
G298 (kcal/mol) = -17.69
! Template reaction: Surface_Abstraction ! Flux pairs: C3HX2(578), C3H2X2(504); C3H4X2(460), C3H3X2(483); ! Average of [From training reaction 24 used for C=*;*OH] ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -74.02 kJ/mol C3HX2(578)+C3H4X2(460)<=>C3H2X2(504)+C3H3X2(483) 2.780000e+21 0.101 4.541 DUPLICATE
2029. C3HX2(578) + C3H3X2(483) C3H2X2(504) + C3H2X2(504) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.8+17.8+17.8+17.8
SurfaceArrhenius(A=(6.4e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -36.91
S298 (cal/mol*K) = 17.47
G298 (kcal/mol) = -42.11
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: C3H3X2(483), C3H2X2(504); C3HX2(578), C3H2X2(504); ! Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Beta C3HX2(578)+C3H3X2(483)<=>C3H2X2(504)+C3H2X2(504) 6.400000e+21 0.000 0.000
2038. O.[Pt](111) + C3HX2(578) HOX(23) + C3H2X2(504) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+7.2+9.3+10.3
SurfaceArrhenius(A=(4.40672e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Average of [Average of [From training reaction 40 used for O-R;*=C=R]] Estimated using template [O-R;*C] for rate rule [O-R;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -10.15
S298 (cal/mol*K) = -4.10
G298 (kcal/mol) = -8.93
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C3HX2(578), C3H2X2(504); O.[Pt](111), HOX(23); ! Average of [Average of [From training reaction 40 used for O-R;*=C=R]] ! Estimated using template [O-R;*C] for rate rule [O-R;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O.[Pt](111)+C3HX2(578)<=>HOX(23)+C3H2X2(504) 4.406719e+16 0.210 27.823 DUPLICATE
2039. O.[Pt](111) + C3HX2(578) HOX(23) + C3H2X2(504) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+7.2+9.3+10.3
SurfaceArrhenius(A=(4.40672e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 40 used for O-R;*=C=R Exact match found for rate rule [O-R;*=C=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -10.15
S298 (cal/mol*K) = -4.10
G298 (kcal/mol) = -8.93
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C3HX2(578), C3H2X2(504); O.[Pt](111), HOX(23); ! From training reaction 40 used for O-R;*=C=R ! Exact match found for rate rule [O-R;*=C=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O.[Pt](111)+C3HX2(578)<=>HOX(23)+C3H2X2(504) 4.406719e+16 0.210 27.823 DUPLICATE
2043. C[Pt](52) + C3HX2(578) CH2X(151) + C3H2X2(504) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.5+17.6+18.0+18.2
SurfaceArrhenius(A=(3.61387e+18,'m^2/(mol*s)'), n=0.0505, Ea=(21.2,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 26 used for C#*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C#*;*R-H] for rate rule [C#*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -32.97 kJ/mol""")
H298 (kcal/mol) = -5.14
S298 (cal/mol*K) = 9.18
G298 (kcal/mol) = -7.88
! Template reaction: Surface_Abstraction ! Flux pairs: C[Pt](52), CH2X(151); C3HX2(578), C3H2X2(504); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 26 used for C#*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C#*;*R-H] for rate rule [C#*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -32.97 kJ/mol C[Pt](52)+C3HX2(578)<=>CH2X(151)+C3H2X2(504) 3.613873e+22 0.051 5.067 DUPLICATE
2044. C[Pt](52) + C3HX2(578) CH2X(151) + C3H2X2(504) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.0+17.5+17.6+17.7
SurfaceArrhenius(A=(6.42324e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -32.97 kJ/mol""")
H298 (kcal/mol) = -5.14
S298 (cal/mol*K) = 9.18
G298 (kcal/mol) = -7.88
! Template reaction: Surface_Abstraction ! Flux pairs: C[Pt](52), CH2X(151); C3HX2(578), C3H2X2(504); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -32.97 kJ/mol C[Pt](52)+C3HX2(578)<=>CH2X(151)+C3H2X2(504) 6.423238e+21 0.051 2.271 DUPLICATE
2048. HOX(23) + C3HX2(578) OX(20) + C3H2X2(504) 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=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 26 used for C#*;*OH Exact match found for rate rule [C#*;*OH] Euclidian distance = 0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: This direction matched an entry in Surface_Abstraction, the other was just an estimate. dGrxn(298 K) = -66.88 kJ/mol""")
H298 (kcal/mol) = -12.70
S298 (cal/mol*K) = 11.04
G298 (kcal/mol) = -15.99
! Template reaction: Surface_Abstraction ! Flux pairs: HOX(23), OX(20); C3HX2(578), C3H2X2(504); ! From training reaction 26 used for C#*;*OH ! Exact match found for rate rule [C#*;*OH] ! Euclidian distance = 0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! This direction matched an entry in Surface_Abstraction, the other was just an estimate. ! dGrxn(298 K) = -66.88 kJ/mol HOX(23)+C3HX2(578)<=>OX(20)+C3H2X2(504) 4.400000e+22 0.101 10.134 DUPLICATE
2049. OX(20) + C3H2X2(504) HOX(23) + C3HX2(578) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.8+14.7+15.6+16.1
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(54.3423,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 39 used for O;*-C-H Exact match found for rate rule [O;*-C-H] Euclidian distance = 0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions matched explicit rate rules, but this direction has a rule with a lower rank (1 vs 3). dGrxn(298 K) = 66.88 kJ/mol Ea raised from 0.0 to 54.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 12.70
S298 (cal/mol*K) = -11.04
G298 (kcal/mol) = 15.99
! Template reaction: Surface_Abstraction ! Flux pairs: OX(20), HOX(23); C3H2X2(504), C3HX2(578); ! From training reaction 39 used for O;*-C-H ! Exact match found for rate rule [O;*-C-H] ! Euclidian distance = 0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions matched explicit rate rules, but this direction has a rule with a lower rank (1 vs 3). ! dGrxn(298 K) = 66.88 kJ/mol ! Ea raised from 0.0 to 54.3 kJ/mol to match endothermicity of reaction. OX(20)+C3H2X2(504)<=>HOX(23)+C3HX2(578) 3.298000e+21 0.000 12.988 DUPLICATE
2054. C.[Pt](53) + C3HX2(578) C[Pt](52) + C3H2X2(504) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+7.5+9.6+10.6
SurfaceArrhenius(A=(8.81344e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -3.79
S298 (cal/mol*K) = -16.52
G298 (kcal/mol) = 1.13
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C3HX2(578), C3H2X2(504); C.[Pt](53), C[Pt](52); ! Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for ! O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW C.[Pt](53)+C3HX2(578)<=>C[Pt](52)+C3H2X2(504) 8.813437e+16 0.210 27.823 DUPLICATE
2055. C.[Pt](53) + C3HX2(578) C[Pt](52) + C3H2X2(504) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+7.5+9.6+10.6
SurfaceArrhenius(A=(8.81344e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 40 used for O-R;*=C=R] Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-R;*=C=R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -3.79
S298 (cal/mol*K) = -16.52
G298 (kcal/mol) = 1.13
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C3HX2(578), C3H2X2(504); C.[Pt](53), C[Pt](52); ! Average of [From training reaction 40 used for O-R;*=C=R] ! Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-R;*=C=R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW C.[Pt](53)+C3HX2(578)<=>C[Pt](52)+C3H2X2(504) 8.813437e+16 0.210 27.823 DUPLICATE
2067. CH2X(151) + C3HX2(578) CHX(25) + C3H2X2(504) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.8+17.0+17.8+18.2
SurfaceArrhenius(A=(8.8e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 26 used for C#*;*OH] Estimated using template [C#*;*R-H] for rate rule [C#*;*=C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -77.01 kJ/mol""")
H298 (kcal/mol) = -14.96
S298 (cal/mol*K) = 11.57
G298 (kcal/mol) = -18.41
! Template reaction: Surface_Abstraction ! Flux pairs: CH2X(151), CHX(25); C3HX2(578), C3H2X2(504); ! Average of [From training reaction 26 used for C#*;*OH] ! Estimated using template [C#*;*R-H] for rate rule [C#*;*=C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -77.01 kJ/mol CH2X(151)+C3HX2(578)<=>CHX(25)+C3H2X2(504) 8.800000e+22 0.101 10.134 DUPLICATE
2068. CH2X(151) + C3HX2(578) CHX(25) + C3H2X2(504) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 24 used for C=*;*OH] Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -77.01 kJ/mol""")
H298 (kcal/mol) = -14.96
S298 (cal/mol*K) = 11.57
G298 (kcal/mol) = -18.41
! Template reaction: Surface_Abstraction ! Flux pairs: CH2X(151), CHX(25); C3HX2(578), C3H2X2(504); ! Average of [From training reaction 24 used for C=*;*OH] ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -77.01 kJ/mol CH2X(151)+C3HX2(578)<=>CHX(25)+C3H2X2(504) 2.780000e+21 0.101 4.541 DUPLICATE
2078. C2H4X(183) + C3HX2(578) CC#[Pt](226) + C3H2X2(504) 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=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 26 used for C#*;*OH] Estimated using template [C#*;*R-H] for rate rule [C#*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -125.33 kJ/mol""")
H298 (kcal/mol) = -26.57
S298 (cal/mol*K) = 11.35
G298 (kcal/mol) = -29.96
! Template reaction: Surface_Abstraction ! Flux pairs: C2H4X(183), CC#[Pt](226); C3HX2(578), C3H2X2(504); ! Average of [From training reaction 26 used for C#*;*OH] ! Estimated using template [C#*;*R-H] for rate rule [C#*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -125.33 kJ/mol C2H4X(183)+C3HX2(578)<=>CC#[Pt](226)+C3H2X2(504) 4.400000e+22 0.101 10.134 DUPLICATE
2079. C2H4X(183) + C3HX2(578) CC#[Pt](226) + C3H2X2(504) 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=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 24 used for C=*;*OH] Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -125.33 kJ/mol""")
H298 (kcal/mol) = -26.57
S298 (cal/mol*K) = 11.35
G298 (kcal/mol) = -29.96
! Template reaction: Surface_Abstraction ! Flux pairs: C2H4X(183), CC#[Pt](226); C3HX2(578), C3H2X2(504); ! Average of [From training reaction 24 used for C=*;*OH] ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -125.33 kJ/mol C2H4X(183)+C3HX2(578)<=>CC#[Pt](226)+C3H2X2(504) 1.390000e+21 0.101 4.541 DUPLICATE
2117. CH2OX(152) + C3H2X2(504) CO[Pt](164) + C3HX2(578) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Average of [From training reaction 43 used for O=C;*C-H] Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -0.17
S298 (cal/mol*K) = -33.84
G298 (kcal/mol) = 9.91
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: C3H2X2(504), C3HX2(578); CH2OX(152), CO[Pt](164); ! Average of [From training reaction 43 used for O=C;*C-H] ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX(152)+C3H2X2(504)<=>CO[Pt](164)+C3HX2(578) 1.814000e+20 0.000 9.685 DUPLICATE
2118. CH2OX(152) + C3H2X2(504) CO[Pt](164) + C3HX2(578) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 43 used for O=C;*C-H Exact match found for rate rule [O=C;*C-H] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -0.17
S298 (cal/mol*K) = -33.84
G298 (kcal/mol) = 9.91
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: C3H2X2(504), C3HX2(578); CH2OX(152), CO[Pt](164); ! From training reaction 43 used for O=C;*C-H ! Exact match found for rate rule [O=C;*C-H] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX(152)+C3H2X2(504)<=>CO[Pt](164)+C3HX2(578) 1.814000e+20 0.000 9.685 DUPLICATE
2121. CH2OX(152) + C3HX2(578) CXHO(26) + C3H2X2(504) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+7.2+9.3+10.3
SurfaceArrhenius(A=(4.40672e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -18.73
S298 (cal/mol*K) = -10.07
G298 (kcal/mol) = -15.73
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C3HX2(578), C3H2X2(504); CH2OX(152), CXHO(26); ! Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for ! O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2OX(152)+C3HX2(578)<=>CXHO(26)+C3H2X2(504) 4.406719e+16 0.210 27.823 DUPLICATE
2122. CH2OX(152) + C3HX2(578) CXHO(26) + C3H2X2(504) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+7.2+9.3+10.3
SurfaceArrhenius(A=(4.40672e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 40 used for O-R;*=C=R] Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-R;*=C=R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -18.73
S298 (cal/mol*K) = -10.07
G298 (kcal/mol) = -15.73
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C3HX2(578), C3H2X2(504); CH2OX(152), CXHO(26); ! Average of [From training reaction 40 used for O-R;*=C=R] ! Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-R;*=C=R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2OX(152)+C3HX2(578)<=>CXHO(26)+C3H2X2(504) 4.406719e+16 0.210 27.823 DUPLICATE
2131. [Pt]CO[Pt](150) + C3HX2(578) CHOX2(223) + C3H2X2(504) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.3+17.4+17.8+18.0
SurfaceArrhenius(A=(2.40925e+18,'m^2/(mol*s)'), n=0.0505, Ea=(21.2,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 26 used for C#*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C#*;*R-H] for rate rule [C#*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -156.39 kJ/mol""")
H298 (kcal/mol) = -32.87
S298 (cal/mol*K) = 15.12
G298 (kcal/mol) = -37.38
! Template reaction: Surface_Abstraction ! Flux pairs: [Pt]CO[Pt](150), CHOX2(223); C3HX2(578), C3H2X2(504); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 26 used for C#*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C#*;*R-H] for rate rule [C#*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -156.39 kJ/mol [Pt]CO[Pt](150)+C3HX2(578)<=>CHOX2(223)+C3H2X2(504) 2.409249e+22 0.051 5.067 DUPLICATE
2132. [Pt]CO[Pt](150) + C3HX2(578) CHOX2(223) + C3H2X2(504) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.8+17.3+17.5+17.6
SurfaceArrhenius(A=(4.28216e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -156.39 kJ/mol""")
H298 (kcal/mol) = -32.87
S298 (cal/mol*K) = 15.12
G298 (kcal/mol) = -37.38
! Template reaction: Surface_Abstraction ! Flux pairs: [Pt]CO[Pt](150), CHOX2(223); C3HX2(578), C3H2X2(504); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -156.39 kJ/mol [Pt]CO[Pt](150)+C3HX2(578)<=>CHOX2(223)+C3H2X2(504) 4.282158e+21 0.051 2.271 DUPLICATE
2142. CC[Pt](128) + C3HX2(578) C2H4X(183) + C3H2X2(504) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.3+17.4+17.8+18.0
SurfaceArrhenius(A=(2.40925e+18,'m^2/(mol*s)'), n=0.0505, Ea=(21.2,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 26 used for C#*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C#*;*R-H] for rate rule [C#*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -33.16 kJ/mol""")
H298 (kcal/mol) = -6.22
S298 (cal/mol*K) = 5.73
G298 (kcal/mol) = -7.93
! Template reaction: Surface_Abstraction ! Flux pairs: CC[Pt](128), C2H4X(183); C3HX2(578), C3H2X2(504); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 26 used for C#*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C#*;*R-H] for rate rule [C#*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -33.16 kJ/mol CC[Pt](128)+C3HX2(578)<=>C2H4X(183)+C3H2X2(504) 2.409249e+22 0.051 5.067 DUPLICATE
2143. CC[Pt](128) + C3HX2(578) C2H4X(183) + C3H2X2(504) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.8+17.3+17.5+17.6
SurfaceArrhenius(A=(4.28216e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -33.16 kJ/mol""")
H298 (kcal/mol) = -6.22
S298 (cal/mol*K) = 5.73
G298 (kcal/mol) = -7.93
! Template reaction: Surface_Abstraction ! Flux pairs: CC[Pt](128), C2H4X(183); C3HX2(578), C3H2X2(504); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -33.16 kJ/mol CC[Pt](128)+C3HX2(578)<=>C2H4X(183)+C3H2X2(504) 4.282158e+21 0.051 2.271 DUPLICATE
2162. CXHO(26) + C3HX2(578) OCX(21) + C3H2X2(504) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+17.1+17.5+17.7
SurfaceArrhenius(A=(1.20462e+18,'m^2/(mol*s)'), n=0.0505, Ea=(21.2,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 26 used for C#*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C#*;*R-H] for rate rule [C#*;*-C-H] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -156.45 kJ/mol""")
H298 (kcal/mol) = -33.14
S298 (cal/mol*K) = 14.28
G298 (kcal/mol) = -37.39
! Template reaction: Surface_Abstraction ! Flux pairs: CXHO(26), OCX(21); C3HX2(578), C3H2X2(504); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 26 used for C#*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C#*;*R-H] for rate rule [C#*;*-C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -156.45 kJ/mol CXHO(26)+C3HX2(578)<=>OCX(21)+C3H2X2(504) 1.204624e+22 0.051 5.067 DUPLICATE
2163. CXHO(26) + C3HX2(578) OCX(21) + C3H2X2(504) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.5+17.0+17.2+17.2
SurfaceArrhenius(A=(2.14108e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -156.45 kJ/mol""")
H298 (kcal/mol) = -33.14
S298 (cal/mol*K) = 14.28
G298 (kcal/mol) = -37.39
! Template reaction: Surface_Abstraction ! Flux pairs: CXHO(26), OCX(21); C3HX2(578), C3H2X2(504); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -156.45 kJ/mol CXHO(26)+C3HX2(578)<=>OCX(21)+C3H2X2(504) 2.141079e+21 0.051 2.271 DUPLICATE
2170. C2H3X2(224) + C3HX2(578) C2H2X2(225) + C3H2X2(504) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.3+17.4+17.8+18.0
SurfaceArrhenius(A=(2.40925e+18,'m^2/(mol*s)'), n=0.0505, Ea=(21.2,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 26 used for C#*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C#*;*R-H] for rate rule [C#*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -56.72 kJ/mol""")
H298 (kcal/mol) = -8.39
S298 (cal/mol*K) = 17.33
G298 (kcal/mol) = -13.56
! Template reaction: Surface_Abstraction ! Flux pairs: C2H3X2(224), C2H2X2(225); C3HX2(578), C3H2X2(504); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 26 used for C#*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C#*;*R-H] for rate rule [C#*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -56.72 kJ/mol C2H3X2(224)+C3HX2(578)<=>C2H2X2(225)+C3H2X2(504) 2.409249e+22 0.051 5.067 DUPLICATE
2171. C2H3X2(224) + C3HX2(578) C2H2X2(225) + C3H2X2(504) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.8+17.3+17.5+17.6
SurfaceArrhenius(A=(4.28216e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -56.72 kJ/mol""")
H298 (kcal/mol) = -8.39
S298 (cal/mol*K) = 17.33
G298 (kcal/mol) = -13.56
! Template reaction: Surface_Abstraction ! Flux pairs: C2H3X2(224), C2H2X2(225); C3HX2(578), C3H2X2(504); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -56.72 kJ/mol C2H3X2(224)+C3HX2(578)<=>C2H2X2(225)+C3H2X2(504) 4.282158e+21 0.051 2.271 DUPLICATE
2185. C3HX2(578) + C3H4X2(460) C3H2X2(504) + C3H3X2(483) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.8+17.0+17.8+18.2
SurfaceArrhenius(A=(8.8e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 26 used for C#*;*OH] Estimated using template [C#*;*R-H] for rate rule [C#*;*=C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -74.02 kJ/mol""")
H298 (kcal/mol) = -12.85
S298 (cal/mol*K) = 16.23
G298 (kcal/mol) = -17.69
! Template reaction: Surface_Abstraction ! Flux pairs: C3H4X2(460), C3H3X2(483); C3HX2(578), C3H2X2(504); ! Average of [From training reaction 26 used for C#*;*OH] ! Estimated using template [C#*;*R-H] for rate rule [C#*;*=C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -74.02 kJ/mol C3HX2(578)+C3H4X2(460)<=>C3H2X2(504)+C3H3X2(483) 8.800000e+22 0.101 10.134 DUPLICATE
2186. C3HX2(578) + C3H4X2(460) C3H2X2(504) + C3H3X2(483) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 24 used for C=*;*OH] Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -74.02 kJ/mol""")
H298 (kcal/mol) = -12.85
S298 (cal/mol*K) = 16.23
G298 (kcal/mol) = -17.69
! Template reaction: Surface_Abstraction ! Flux pairs: C3H4X2(460), C3H3X2(483); C3HX2(578), C3H2X2(504); ! Average of [From training reaction 24 used for C=*;*OH] ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -74.02 kJ/mol C3HX2(578)+C3H4X2(460)<=>C3H2X2(504)+C3H3X2(483) 2.780000e+21 0.101 4.541 DUPLICATE
997. CH2OX(152) + C2H2X2(225) CHX(25) + C2H3OX2(349) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Average of [From training reaction 43 used for O=C;*C-H] Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -7.35
S298 (cal/mol*K) = -13.71
G298 (kcal/mol) = -3.27
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: C2H2X2(225), C2H3OX2(349); CH2OX(152), CHX(25); ! Average of [From training reaction 43 used for O=C;*C-H] ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX(152)+C2H2X2(225)<=>CHX(25)+C2H3OX2(349) 3.628000e+20 0.000 9.685
1061. site(18) + C2H3OX2(349) CHX(25) + [Pt]CO[Pt](150) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.2+16.3+17.1+17.4
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(42.1104,'kJ/mol'), T0=(1,'K'), comment="""Average of [From training reaction 48 used for C-H;VacantSite + Average of [From training reaction 4 used for C-OH;VacantSite]] Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 37.3 to 42.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 8.93
S298 (cal/mol*K) = -19.06
G298 (kcal/mol) = 14.61
! Template reaction: Surface_Dissociation ! Flux pairs: C2H3OX2(349), [Pt]CO[Pt](150); C2H3OX2(349), CHX(25); ! Average of [From training reaction 48 used for C-H;VacantSite + Average of [From training reaction 4 used for C-OH;VacantSite]] ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 37.3 to 42.1 kJ/mol to match endothermicity of reaction. site(18)+C2H3OX2(349)<=>CHX(25)+[Pt]CO[Pt](150) 7.359755e+22 -0.106 10.065
1284. CHOX2(223) + CH2OX(152) OX(20) + C2H3OX2(349) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Average of [Average of [From training reaction 43 used for O=C;*C-H]] Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -0.75
S298 (cal/mol*K) = -9.36
G298 (kcal/mol) = 2.04
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH2OX(152), C2H3OX2(349); CHOX2(223), OX(20); ! Average of [Average of [From training reaction 43 used for O=C;*C-H]] ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(223)+CH2OX(152)<=>OX(20)+C2H3OX2(349) 1.814000e+20 0.000 9.685
1416. site(18) + C2H3OX2(349) OX(20) + C2H3X2(224) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.0+8.1+11.5+13.2
SurfaceArrhenius(A=(1.864e+18,'m^2/(mol*s)'), n=0, Ea=(193.936,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 36 used for O-C;VacantSite Exact match found for rate rule [O-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -8.96
S298 (cal/mol*K) = -16.93
G298 (kcal/mol) = -3.91
! Template reaction: Surface_Dissociation ! Flux pairs: C2H3OX2(349), C2H3X2(224); C2H3OX2(349), OX(20); ! From training reaction 36 used for O-C;VacantSite ! Exact match found for rate rule [O-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(18)+C2H3OX2(349)<=>OX(20)+C2H3X2(224) 1.864000e+22 0.000 46.352
1486. CH2OX(152) + C2H3X2(224) CH2X(151) + C2H3OX2(349) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Average of [From training reaction 43 used for O=C;*C-H] Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -0.79
S298 (cal/mol*K) = -7.95
G298 (kcal/mol) = 1.58
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: C2H3X2(224), C2H3OX2(349); CH2OX(152), CH2X(151); ! Average of [From training reaction 43 used for O=C;*C-H] ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX(152)+C2H3X2(224)<=>CH2X(151)+C2H3OX2(349) 1.814000e+20 0.000 9.685
1545. CHX(25) + C2H3OX2(349) OX(20) + C3H4X2(460) 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=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [Average of [From training reaction 26 used for C#*;*OH]] Estimated using template [C#*;Donating] for rate rule [C#*;*-O-C] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -27.78 kJ/mol""")
H298 (kcal/mol) = -7.26
S298 (cal/mol*K) = -2.09
G298 (kcal/mol) = -6.64
! Template reaction: Surface_Abstraction ! Flux pairs: CHX(25), C3H4X2(460); C2H3OX2(349), OX(20); ! Average of [Average of [From training reaction 26 used for C#*;*OH]] ! Estimated using template [C#*;Donating] for rate rule [C#*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -27.78 kJ/mol CHX(25)+C2H3OX2(349)<=>OX(20)+C3H4X2(460) 4.400000e+22 0.101 10.134
1670. OX(20) + C3H3X2(483) CHX(25) + C2H2OX2(514) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [Average of [Average of [From training reaction 39 used for O;*-C-H]]] Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -5.83 kJ/mol""")
H298 (kcal/mol) = -0.56
S298 (cal/mol*K) = 2.80
G298 (kcal/mol) = -1.39
! Template reaction: Surface_Abstraction ! Flux pairs: C3H3X2(483), CHX(25); OX(20), C2H2OX2(514); ! Average of [Average of [Average of [From training reaction 39 used for O;*-C-H]]] ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -5.83 kJ/mol OX(20)+C3H3X2(483)<=>CHX(25)+C2H2OX2(514) 3.298000e+21 0.000 0.000
2224. site(18) + C2H3OX2(349) HX(19) + C2H2OX2(514) 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,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 48 used for C-H;VacantSite Exact match found for rate rule [C-H;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -15.36
S298 (cal/mol*K) = 4.42
G298 (kcal/mol) = -16.67
! Template reaction: Surface_Dissociation ! Flux pairs: C2H3OX2(349), C2H2OX2(514); C2H3OX2(349), HX(19); ! From training reaction 48 used for C-H;VacantSite ! Exact match found for rate rule [C-H;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(18)+C2H3OX2(349)<=>HX(19)+C2H2OX2(514) 3.710000e+21 0.000 0.000
2232. C.[Pt](53) + C2H2OX2(514) C[Pt](52) + C2H3OX2(349) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+7.5+9.6+10.6
SurfaceArrhenius(A=(8.81344e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 16.88
S298 (cal/mol*K) = -33.46
G298 (kcal/mol) = 26.85
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H2OX2(514), C2H3OX2(349); C.[Pt](53), C[Pt](52); ! Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for ! O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW C.[Pt](53)+C2H2OX2(514)<=>C[Pt](52)+C2H3OX2(349) 8.813437e+16 0.210 27.823
2235. O.[Pt](111) + C2H2OX2(514) HOX(23) + C2H3OX2(349) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+7.2+9.3+10.3
SurfaceArrhenius(A=(4.40672e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Average of [Average of [From training reaction 40 used for O-R;*=C=R]] Estimated using template [O-R;*C] for rate rule [O-R;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 10.52
S298 (cal/mol*K) = -21.04
G298 (kcal/mol) = 16.79
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H2OX2(514), C2H3OX2(349); O.[Pt](111), HOX(23); ! Average of [Average of [From training reaction 40 used for O-R;*=C=R]] ! Estimated using template [O-R;*C] for rate rule [O-R;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O.[Pt](111)+C2H2OX2(514)<=>HOX(23)+C2H3OX2(349) 4.406719e+16 0.210 27.823
2241. CXHO(26) + C2H2OX2(514) OCX(21) + C2H3OX2(349) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+17.1+17.5+17.7
SurfaceArrhenius(A=(1.20462e+18,'m^2/(mol*s)'), n=0.0505, Ea=(21.2,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 26 used for C#*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C#*;*R-H] for rate rule [C#*;*-C-H] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -48.82 kJ/mol""")
H298 (kcal/mol) = -12.46
S298 (cal/mol*K) = -2.66
G298 (kcal/mol) = -11.67
! Template reaction: Surface_Abstraction ! Flux pairs: C2H2OX2(514), C2H3OX2(349); CXHO(26), OCX(21); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 26 used for C#*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C#*;*R-H] for rate rule [C#*;*-C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -48.82 kJ/mol CXHO(26)+C2H2OX2(514)<=>OCX(21)+C2H3OX2(349) 1.204624e+22 0.051 5.067
2250. HOX(23) + C2H2OX2(514) OX(20) + C2H3OX2(349) 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=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 26 used for C#*;*OH Exact match found for rate rule [C#*;*OH] Euclidian distance = 0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: This direction matched an entry in Surface_Abstraction, the other was just an estimate. dGrxn(298 K) = 40.75 kJ/mol""")
H298 (kcal/mol) = 7.98
S298 (cal/mol*K) = -5.90
G298 (kcal/mol) = 9.74
! Template reaction: Surface_Abstraction ! Flux pairs: C2H2OX2(514), C2H3OX2(349); HOX(23), OX(20); ! From training reaction 26 used for C#*;*OH ! Exact match found for rate rule [C#*;*OH] ! Euclidian distance = 0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! This direction matched an entry in Surface_Abstraction, the other was just an estimate. ! dGrxn(298 K) = 40.75 kJ/mol HOX(23)+C2H2OX2(514)<=>OX(20)+C2H3OX2(349) 4.400000e+22 0.101 10.134
2265. CH2X(151) + C2H3OX2(349) C[Pt](52) + C2H2OX2(514) 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=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 24 used for C=*;*OH] Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -74.66 kJ/mol""")
H298 (kcal/mol) = -15.53
S298 (cal/mol*K) = 7.76
G298 (kcal/mol) = -17.85
! Template reaction: Surface_Abstraction ! Flux pairs: C2H3OX2(349), C2H2OX2(514); CH2X(151), C[Pt](52); ! Average of [From training reaction 24 used for C=*;*OH] ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -74.66 kJ/mol CH2X(151)+C2H3OX2(349)<=>C[Pt](52)+C2H2OX2(514) 1.390000e+21 0.101 4.541
2271. CHX(25) + C2H3OX2(349) CH2X(151) + C2H2OX2(514) 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=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 26 used for C#*;*OH] Estimated using template [C#*;*R-H] for rate rule [C#*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -30.62 kJ/mol""")
H298 (kcal/mol) = -5.72
S298 (cal/mol*K) = 5.37
G298 (kcal/mol) = -7.32
! Template reaction: Surface_Abstraction ! Flux pairs: C2H3OX2(349), C2H2OX2(514); CHX(25), CH2X(151); ! Average of [From training reaction 26 used for C#*;*OH] ! Estimated using template [C#*;*R-H] for rate rule [C#*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -30.62 kJ/mol CHX(25)+C2H3OX2(349)<=>CH2X(151)+C2H2OX2(514) 4.400000e+22 0.101 10.134
2277. C2H3OX2(349) + C2H4X(183) C2H2OX2(514) + CC[Pt](128) 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=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 24 used for C=*;*OH] Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -74.47 kJ/mol""")
H298 (kcal/mol) = -14.46
S298 (cal/mol*K) = 11.22
G298 (kcal/mol) = -17.80
! Template reaction: Surface_Abstraction ! Flux pairs: C2H3OX2(349), C2H2OX2(514); C2H4X(183), CC[Pt](128); ! Average of [From training reaction 24 used for C=*;*OH] ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -74.47 kJ/mol C2H3OX2(349)+C2H4X(183)<=>C2H2OX2(514)+CC[Pt](128) 1.390000e+21 0.101 4.541
2287. C2H2OX2(514) + C2H4X(183) CC#[Pt](226) + C2H3OX2(349) 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=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 26 used for C#*;*OH] Estimated using template [C#*;*R-H] for rate rule [C#*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -17.70 kJ/mol""")
H298 (kcal/mol) = -5.90
S298 (cal/mol*K) = -5.59
G298 (kcal/mol) = -4.23
! Template reaction: Surface_Abstraction ! Flux pairs: C2H2OX2(514), C2H3OX2(349); C2H4X(183), CC#[Pt](226); ! Average of [From training reaction 26 used for C#*;*OH] ! Estimated using template [C#*;*R-H] for rate rule [C#*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -17.70 kJ/mol C2H2OX2(514)+C2H4X(183)<=>CC#[Pt](226)+C2H3OX2(349) 4.400000e+22 0.101 10.134
2314. C2H2X2(225) + C2H3OX2(349) C2H2OX2(514) + C2H3X2(224) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 24 used for C=*;*OH] Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -50.91 kJ/mol""")
H298 (kcal/mol) = -12.28
S298 (cal/mol*K) = -0.39
G298 (kcal/mol) = -12.17
! Template reaction: Surface_Abstraction ! Flux pairs: C2H3OX2(349), C2H2OX2(514); C2H2X2(225), C2H3X2(224); ! Average of [From training reaction 24 used for C=*;*OH] ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -50.91 kJ/mol C2H2X2(225)+C2H3OX2(349)<=>C2H2OX2(514)+C2H3X2(224) 2.780000e+21 0.101 4.541
2331. CH2OX(152) + C2H3OX2(349) CO[Pt](164) + C2H2OX2(514) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Average of [From training reaction 43 used for O=C;*C-H] Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -20.85
S298 (cal/mol*K) = -16.90
G298 (kcal/mol) = -15.81
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: C2H3OX2(349), C2H2OX2(514); CH2OX(152), CO[Pt](164); ! Average of [From training reaction 43 used for O=C;*C-H] ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX(152)+C2H3OX2(349)<=>CO[Pt](164)+C2H2OX2(514) 1.814000e+20 0.000 9.685
2347. [Pt]CO[Pt](150) + C2H2OX2(514) CHOX2(223) + C2H3OX2(349) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.3+17.4+17.8+18.0
SurfaceArrhenius(A=(2.40925e+18,'m^2/(mol*s)'), n=0.0505, Ea=(21.2,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 26 used for C#*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C#*;*R-H] for rate rule [C#*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -48.76 kJ/mol""")
H298 (kcal/mol) = -12.20
S298 (cal/mol*K) = -1.82
G298 (kcal/mol) = -11.65
! Template reaction: Surface_Abstraction ! Flux pairs: C2H2OX2(514), C2H3OX2(349); [Pt]CO[Pt](150), CHOX2(223); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 26 used for C#*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C#*;*R-H] for rate rule [C#*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -48.76 kJ/mol [Pt]CO[Pt](150)+C2H2OX2(514)<=>CHOX2(223)+C2H3OX2(349) 2.409249e+22 0.051 5.067
2359. CH2OX(152) + C2H2OX2(514) CXHO(26) + C2H3OX2(349) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+7.2+9.3+10.3
SurfaceArrhenius(A=(4.40672e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 1.94
S298 (cal/mol*K) = -27.01
G298 (kcal/mol) = 9.99
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H2OX2(514), C2H3OX2(349); CH2OX(152), CXHO(26); ! Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for ! O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2OX(152)+C2H2OX2(514)<=>CXHO(26)+C2H3OX2(349) 4.406719e+16 0.210 27.823
2390. C2H3OX2(349) + C3H3X2(483) C2H2OX2(514) + C3H4X2(460) 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=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 26 used for C#*;*OH] Estimated using template [C#*;*R-H] for rate rule [C#*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -33.61 kJ/mol""")
H298 (kcal/mol) = -7.82
S298 (cal/mol*K) = 0.71
G298 (kcal/mol) = -8.03
! Template reaction: Surface_Abstraction ! Flux pairs: C2H3OX2(349), C2H2OX2(514); C3H3X2(483), C3H4X2(460); ! Average of [From training reaction 26 used for C#*;*OH] ! Estimated using template [C#*;*R-H] for rate rule [C#*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -33.61 kJ/mol C2H3OX2(349)+C3H3X2(483)<=>C2H2OX2(514)+C3H4X2(460) 4.400000e+22 0.101 10.134
2419. C2H3OX2(349) + C3HX2(578) C2H2OX2(514) + C3H2X2(504) 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=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 26 used for C#*;*OH] Estimated using template [C#*;*R-H] for rate rule [C#*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -107.63 kJ/mol""")
H298 (kcal/mol) = -20.67
S298 (cal/mol*K) = 16.94
G298 (kcal/mol) = -25.72
! Template reaction: Surface_Abstraction ! Flux pairs: C2H3OX2(349), C2H2OX2(514); C3HX2(578), C3H2X2(504); ! Average of [From training reaction 26 used for C#*;*OH] ! Estimated using template [C#*;*R-H] for rate rule [C#*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -107.63 kJ/mol C2H3OX2(349)+C3HX2(578)<=>C2H2OX2(514)+C3H2X2(504) 4.400000e+22 0.101 10.134 DUPLICATE
2422. C2H3OX2(349) + C3HX2(578) C2H2OX2(514) + C3H2X2(504) 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=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 24 used for C=*;*OH] Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -107.63 kJ/mol""")
H298 (kcal/mol) = -20.67
S298 (cal/mol*K) = 16.94
G298 (kcal/mol) = -25.72
! Template reaction: Surface_Abstraction ! Flux pairs: C2H3OX2(349), C2H2OX2(514); C3HX2(578), C3H2X2(504); ! Average of [From training reaction 24 used for C=*;*OH] ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -107.63 kJ/mol C2H3OX2(349)+C3HX2(578)<=>C2H2OX2(514)+C3H2X2(504) 1.390000e+21 0.101 4.541 DUPLICATE
1204. O.[Pt](111) + CHOX2(223) HX(19) + CH2O2X2(409) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+7.2+9.3+10.3
SurfaceArrhenius(A=(4.40672e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -50.26
S298 (cal/mol*K) = -16.32
G298 (kcal/mol) = -45.39
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CHOX2(223), CH2O2X2(409); O.[Pt](111), HX(19); ! Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O.[Pt](111)+CHOX2(223)<=>HX(19)+CH2O2X2(409) 4.406719e+16 0.210 27.823
1210. site(18) + CH2O2X2(409) HOX(23) + CHOX2(223) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.5+9.5+12.8+14.5
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(191.847,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-OH;VacantSite Exact match found for rate rule [C-OH;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 190.0 to 191.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 45.42
S298 (cal/mol*K) = -0.30
G298 (kcal/mol) = 45.51
! Template reaction: Surface_Dissociation ! Flux pairs: CH2O2X2(409), HOX(23); CH2O2X2(409), CHOX2(223); ! From training reaction 4 used for C-OH;VacantSite ! Exact match found for rate rule [C-OH;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 190.0 to 191.8 kJ/mol to match endothermicity of reaction. site(18)+CH2O2X2(409)<=>HOX(23)+CHOX2(223) 1.460000e+24 -0.213 45.853
561. O.[Pt](111) + CHX(25) HX(19) + CH2OX(221) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+7.2+9.3+10.3
SurfaceArrhenius(A=(4.40672e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#CH] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 7.60
S298 (cal/mol*K) = -7.29
G298 (kcal/mol) = 9.77
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CHX(25), CH2OX(221); O.[Pt](111), HX(19); ! Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for ! O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#CH] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O.[Pt](111)+CHX(25)<=>HX(19)+CH2OX(221) 4.406719e+16 0.210 27.823
566. site(18) + CH2OX(221) HOX(23) + CHX(25) 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=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 4 used for C-OH;VacantSite] Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -12.44
S298 (cal/mol*K) = -9.34
G298 (kcal/mol) = -9.66
! Template reaction: Surface_Dissociation ! Flux pairs: CH2OX(221), HOX(23); CH2OX(221), CHX(25); ! Average of [From training reaction 4 used for C-OH;VacantSite] ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(18)+CH2OX(221)<=>HOX(23)+CHX(25) 1.460000e+24 -0.213 12.978
1206. site(18) + site(18) + CH2OX(221) HX(19) + CHOX2(223) Surface_Dissociation_to_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.6+19.0+19.9+20.3
SurfaceArrhenius(A=(1.93833e+19,'m^4/(mol^2*s)'), n=0.644, Ea=(42.1446,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 1 used for Combined;VacantSite1;VacantSite2 Exact match found for rate rule [Combined;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Dissociation_to_Bidentate""")
H298 (kcal/mol) = -30.86
S298 (cal/mol*K) = -9.54
G298 (kcal/mol) = -28.01
! Template reaction: Surface_Dissociation_to_Bidentate ! Flux pairs: CH2OX(221), CHOX2(223); site(18), HX(19); site(18), HX(19); ! From training reaction 1 used for Combined;VacantSite1;VacantSite2 ! Exact match found for rate rule [Combined;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Dissociation_to_Bidentate site(18)+site(18)+CH2OX(221)<=>HX(19)+CHOX2(223) 1.938333e+27 0.644 10.073
1312. HX(19) + CXHO(26) site(18) + CH2OX(221) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+12.9+14.4+15.2
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(0.91,'eV/molecule'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 29 HCO* + H* <=> HCOH* + Cu in Surface_Dissociation_Beta/training This reaction matched rate rule [*-C=O;H-*] family: Surface_Dissociation_Beta metal: None""")
H298 (kcal/mol) = 13.85
S298 (cal/mol*K) = 7.59
G298 (kcal/mol) = 11.59
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HX(19), CH2OX(221); CXHO(26), CH2OX(221); ! Matched reaction 29 HCO* + H* <=> HCOH* + Cu in Surface_Dissociation_Beta/training ! This reaction matched rate rule [*-C=O;H-*] ! family: Surface_Dissociation_Beta ! metal: None HX(19)+CXHO(26)<=>site(18)+CH2OX(221) 3.048000e+21 0.000 20.985
1313. CH2X(151) + CH2OX(221) CXHO(26) + C[Pt](52) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.8+13.6+14.9+15.6
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(74.1496,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] Euclidian distance = 1.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -14.02
S298 (cal/mol*K) = -4.24
G298 (kcal/mol) = -12.76
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: CH2OX(221), CXHO(26); CH2X(151), C[Pt](52); ! Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta CH2X(151)+CH2OX(221)<=>CXHO(26)+C[Pt](52) 3.200000e+21 0.000 17.722
1316. OX(20) + CH2OX(221) HOX(23) + CXHO(26) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [O-H;O] Euclidian distance = 0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -6.47
S298 (cal/mol*K) = -6.10
G298 (kcal/mol) = -4.65
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: CH2OX(221), CXHO(26); OX(20), HOX(23); ! Exact match found for rate rule [O-H;O] ! Euclidian distance = 0 ! family: Surface_Abstraction_Beta OX(20)+CH2OX(221)<=>HOX(23)+CXHO(26) 3.200000e+21 0.000 0.000
1365. CHOX2(223) + CH2OX(221) CXHO(26) + [Pt]CO[Pt](150) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+7.9+11.1+12.7
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(183.206,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] Euclidian distance = 1.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = 13.71
S298 (cal/mol*K) = -10.18
G298 (kcal/mol) = 16.74
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: CH2OX(221), [Pt]CO[Pt](150); CHOX2(223), CXHO(26); ! Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta CHOX2(223)+CH2OX(221)<=>CXHO(26)+[Pt]CO[Pt](150) 3.200000e+21 0.000 43.787
1369. CH2OX(221) + C2H4X(183) CXHO(26) + CC[Pt](128) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.3+13.4+14.8+15.5
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(78.377,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] Euclidian distance = 1.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -12.95
S298 (cal/mol*K) = -0.79
G298 (kcal/mol) = -12.71
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: C2H4X(183), CC[Pt](128); CH2OX(221), CXHO(26); ! Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta CH2OX(221)+C2H4X(183)<=>CXHO(26)+CC[Pt](128) 3.200000e+21 0.000 18.733
1380. OCX(21) + CH2OX(221) CXHO(26) + CXHO(26) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.7+7.9+11.1+12.7
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(184.239,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] Euclidian distance = 1.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = 13.97
S298 (cal/mol*K) = -9.35
G298 (kcal/mol) = 16.75
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: CH2OX(221), CXHO(26); OCX(21), CXHO(26); ! Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta OCX(21)+CH2OX(221)<=>CXHO(26)+CXHO(26) 3.200000e+21 0.000 44.034
1515. CH2OX(221) + C2H2X2(225) CXHO(26) + C2H3X2(224) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.7+13.3+14.8+15.5
SurfaceArrhenius(A=(6.4e+17,'m^2/(mol*s)'), n=0, Ea=(86.9262,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -10.77
S298 (cal/mol*K) = -12.40
G298 (kcal/mol) = -7.08
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: C2H2X2(225), C2H3X2(224); CH2OX(221), CXHO(26); ! Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Beta CH2OX(221)+C2H2X2(225)<=>CXHO(26)+C2H3X2(224) 6.400000e+21 0.000 20.776
1988. CH2OX(221) + C3HX2(578) CXHO(26) + C3H2X2(504) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.9+14.7+15.6+16.1
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(53.9202,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] Euclidian distance = 1.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -19.17
S298 (cal/mol*K) = 4.94
G298 (kcal/mol) = -20.64
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: C3HX2(578), C3H2X2(504); CH2OX(221), CXHO(26); ! Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta CH2OX(221)+C3HX2(578)<=>CXHO(26)+C3H2X2(504) 3.200000e+21 0.000 12.887
2628. CH2O2X2(409) OX(20) + CH2OX(221) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.6-2.5+2.6+5.1
SurfaceArrhenius(A=(2.202e+12,'1/s'), n=0.09, Ea=(288.627,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 1 used for Combined Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation Ea raised from 288.3 to 288.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 68.90
S298 (cal/mol*K) = 7.75
G298 (kcal/mol) = 66.59
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: CH2O2X2(409), OX(20); CH2O2X2(409), CH2OX(221); ! From training reaction 1 used for Combined ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation ! Ea raised from 288.3 to 288.6 kJ/mol to match endothermicity of reaction. CH2O2X2(409)<=>OX(20)+CH2OX(221) 2.202000e+12 0.090 68.983
2684. CH2OX(221) + [Pt]CO[Pt](150) CH2X(151) + CH2O2X2(409) 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=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [Average of [From training reaction 24 used for C=*;*OH]] Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -310.20 kJ/mol""")
H298 (kcal/mol) = -75.78
S298 (cal/mol*K) = -5.49
G298 (kcal/mol) = -74.14
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX(221), CH2O2X2(409); [Pt]CO[Pt](150), CH2X(151); ! Average of [Average of [From training reaction 24 used for C=*;*OH]] ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -310.20 kJ/mol CH2OX(221)+[Pt]CO[Pt](150)<=>CH2X(151)+CH2O2X2(409) 1.390000e+21 0.101 4.541
2690. CHOX2(223) + CH2OX(221) CHX(25) + CH2O2X2(409) 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=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [Average of [From training reaction 24 used for C=*;*OH]] Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -230.82 kJ/mol""")
H298 (kcal/mol) = -57.86
S298 (cal/mol*K) = -9.03
G298 (kcal/mol) = -55.17
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX(221), CH2O2X2(409); CHOX2(223), CHX(25); ! Average of [Average of [From training reaction 24 used for C=*;*OH]] ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -230.82 kJ/mol CHOX2(223)+CH2OX(221)<=>CHX(25)+CH2O2X2(409) 1.390000e+21 0.101 4.541 DUPLICATE
2691. CHOX2(223) + CH2OX(221) CHX(25) + CH2O2X2(409) 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=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [Average of [From training reaction 24 used for C=*;*OH]] Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] Euclidian distance = 4.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -230.82 kJ/mol""")
H298 (kcal/mol) = -57.86
S298 (cal/mol*K) = -9.03
G298 (kcal/mol) = -55.17
! Template reaction: Surface_Abstraction ! Flux pairs: CHOX2(223), CH2O2X2(409); CH2OX(221), CHX(25); ! Average of [Average of [From training reaction 24 used for C=*;*OH]] ! Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -230.82 kJ/mol CHOX2(223)+CH2OX(221)<=>CHX(25)+CH2O2X2(409) 1.390000e+21 0.101 4.541 DUPLICATE
2702. CH2OX(221) + C2H3OX2(242) CH2O2X2(409) + CC#[Pt](226) 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=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [Average of [From training reaction 24 used for C=*;*OH]] Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -266.36 kJ/mol""")
H298 (kcal/mol) = -67.13
S298 (cal/mol*K) = -11.62
G298 (kcal/mol) = -63.66
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX(221), CH2O2X2(409); C2H3OX2(242), CC#[Pt](226); ! Average of [Average of [From training reaction 24 used for C=*;*OH]] ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -266.36 kJ/mol CH2OX(221)+C2H3OX2(242)<=>CH2O2X2(409)+CC#[Pt](226) 1.390000e+21 0.101 4.541
2909. CHOX2(223) + CH2OX(221) CHX(25) + CH2O2X2(409) 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=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [Average of [From training reaction 24 used for C=*;*OH]] Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] Euclidian distance = 4.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -230.82 kJ/mol""")
H298 (kcal/mol) = -57.86
S298 (cal/mol*K) = -9.03
G298 (kcal/mol) = -55.17
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX(221), CHX(25); CHOX2(223), CH2O2X2(409); ! Average of [Average of [From training reaction 24 used for C=*;*OH]] ! Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -230.82 kJ/mol CHOX2(223)+CH2OX(221)<=>CHX(25)+CH2O2X2(409) 1.390000e+21 0.101 4.541 DUPLICATE
2912. CHOX2(223) + CH2OX(221) CHX(25) + CH2O2X2(409) 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=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [Average of [From training reaction 24 used for C=*;*OH]] Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -230.82 kJ/mol""")
H298 (kcal/mol) = -57.86
S298 (cal/mol*K) = -9.03
G298 (kcal/mol) = -55.17
! Template reaction: Surface_Abstraction ! Flux pairs: CHOX2(223), CHX(25); CH2OX(221), CH2O2X2(409); ! Average of [Average of [From training reaction 24 used for C=*;*OH]] ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -230.82 kJ/mol CHOX2(223)+CH2OX(221)<=>CHX(25)+CH2O2X2(409) 1.390000e+21 0.101 4.541 DUPLICATE
498. HX(19) + OCX(21) site(18) + OC#[Pt](208) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.2+6.2+10.0+11.9
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(2.26,'eV/molecule'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 27 CO* + H* <=> COH* + Cu in Surface_Dissociation_Beta/training This reaction matched rate rule [*=C=O;H-*] family: Surface_Dissociation_Beta metal: None""")
H298 (kcal/mol) = 23.02
S298 (cal/mol*K) = -2.13
G298 (kcal/mol) = 23.65
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HX(19), OC#[Pt](208); OCX(21), OC#[Pt](208); ! Matched reaction 27 CO* + H* <=> COH* + Cu in Surface_Dissociation_Beta/training ! This reaction matched rate rule [*=C=O;H-*] ! family: Surface_Dissociation_Beta ! metal: None HX(19)+OCX(21)<=>site(18)+OC#[Pt](208) 3.799000e+21 0.000 52.117
500. OC#[Pt](208) + CH2X(151) OCX(21) + C[Pt](52) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+15.5+16.2+16.5
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(38.0999,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] Euclidian distance = 1.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -23.19
S298 (cal/mol*K) = 5.48
G298 (kcal/mol) = -24.82
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: OC#[Pt](208), OCX(21); CH2X(151), C[Pt](52); ! Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta OC#[Pt](208)+CH2X(151)<=>OCX(21)+C[Pt](52) 3.200000e+21 0.000 9.106
504. OX(20) + OC#[Pt](208) HOX(23) + OCX(21) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [O-H;O] Euclidian distance = 0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -15.64
S298 (cal/mol*K) = 3.62
G298 (kcal/mol) = -16.72
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: OC#[Pt](208), OCX(21); OX(20), HOX(23); ! Exact match found for rate rule [O-H;O] ! Euclidian distance = 0 ! family: Surface_Abstraction_Beta OX(20)+OC#[Pt](208)<=>HOX(23)+OCX(21) 3.200000e+21 0.000 0.000
1035. OC#[Pt](208) + CHOX2(223) OCX(21) + [Pt]CO[Pt](150) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+9.8+12.4+13.7
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(147.156,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] Euclidian distance = 1.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = 4.54
S298 (cal/mol*K) = -0.46
G298 (kcal/mol) = 4.68
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: CHOX2(223), [Pt]CO[Pt](150); OC#[Pt](208), OCX(21); ! Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta OC#[Pt](208)+CHOX2(223)<=>OCX(21)+[Pt]CO[Pt](150) 3.200000e+21 0.000 35.171
1126. OC#[Pt](208) + C2H4X(183) OCX(21) + CC[Pt](128) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.1+15.3+16.0+16.4
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(42.3273,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] Euclidian distance = 1.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -22.11
S298 (cal/mol*K) = 8.93
G298 (kcal/mol) = -24.78
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: C2H4X(183), CC[Pt](128); OC#[Pt](208), OCX(21); ! Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta OC#[Pt](208)+C2H4X(183)<=>OCX(21)+CC[Pt](128) 3.200000e+21 0.000 10.116
1321. OCX(21) + OC#[Pt](208) OCX(21) + CXHO(26) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.0+9.8+12.3+13.6
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(148.189,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] Euclidian distance = 1.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = 4.80
S298 (cal/mol*K) = 0.38
G298 (kcal/mol) = 4.69
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: OC#[Pt](208), CXHO(26); OCX(21), OCX(21); ! Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta OCX(21)+OC#[Pt](208)<=>OCX(21)+CXHO(26) 3.200000e+21 0.000 35.418
1410. OC#[Pt](208) + C2H2X2(225) OCX(21) + C2H3X2(224) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.5+15.1+16.0+16.5
SurfaceArrhenius(A=(6.4e+17,'m^2/(mol*s)'), n=0, Ea=(50.8765,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -19.94
S298 (cal/mol*K) = -2.67
G298 (kcal/mol) = -19.14
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: C2H2X2(225), C2H3X2(224); OC#[Pt](208), OCX(21); ! Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Beta OC#[Pt](208)+C2H2X2(225)<=>OCX(21)+C2H3X2(224) 6.400000e+21 0.000 12.160
1874. OC#[Pt](208) + C3HX2(578) OCX(21) + C3H2X2(504) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.6+16.6+16.9+17.0
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(17.8705,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] Euclidian distance = 1.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -28.33
S298 (cal/mol*K) = 14.66
G298 (kcal/mol) = -32.70
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: C3HX2(578), C3H2X2(504); OC#[Pt](208), OCX(21); ! Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta OC#[Pt](208)+C3HX2(578)<=>OCX(21)+C3H2X2(504) 3.200000e+21 0.000 4.271
2820. site(18) + CH2OX(221) HX(19) + OC#[Pt](208) 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,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 48 used for C-H;VacantSite Exact match found for rate rule [C-H;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -18.65
S298 (cal/mol*K) = -7.97
G298 (kcal/mol) = -16.28
! Template reaction: Surface_Dissociation ! Flux pairs: CH2OX(221), OC#[Pt](208); CH2OX(221), HX(19); ! From training reaction 48 used for C-H;VacantSite ! Exact match found for rate rule [C-H;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(18)+CH2OX(221)<=>HX(19)+OC#[Pt](208) 3.710000e+21 0.000 0.000
2827. OC#[Pt](208) + C.[Pt](53) CH2OX(221) + C[Pt](52) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+7.5+9.6+10.6
SurfaceArrhenius(A=(8.81344e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 20.18
S298 (cal/mol*K) = -21.08
G298 (kcal/mol) = 26.46
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: OC#[Pt](208), CH2OX(221); C.[Pt](53), C[Pt](52); ! Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for ! O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW OC#[Pt](208)+C.[Pt](53)<=>CH2OX(221)+C[Pt](52) 8.813437e+16 0.210 27.823
2831. O.[Pt](111) + OC#[Pt](208) HOX(23) + CH2OX(221) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+7.2+9.3+10.3
SurfaceArrhenius(A=(4.40672e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Average of [Average of [From training reaction 40 used for O-R;*=C=R]] Estimated using template [O-R;*C] for rate rule [O-R;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 13.82
S298 (cal/mol*K) = -8.66
G298 (kcal/mol) = 16.40
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: OC#[Pt](208), CH2OX(221); O.[Pt](111), HOX(23); ! Average of [Average of [From training reaction 40 used for O-R;*=C=R]] ! Estimated using template [O-R;*C] for rate rule [O-R;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O.[Pt](111)+OC#[Pt](208)<=>HOX(23)+CH2OX(221) 4.406719e+16 0.210 27.823
2836. CXHO(26) + OC#[Pt](208) OCX(21) + CH2OX(221) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+17.1+17.5+17.7
SurfaceArrhenius(A=(1.20462e+18,'m^2/(mol*s)'), n=0.0505, Ea=(21.2,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 26 used for C#*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C#*;*R-H] for rate rule [C#*;*-C-H] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -50.47 kJ/mol""")
H298 (kcal/mol) = -9.17
S298 (cal/mol*K) = 9.72
G298 (kcal/mol) = -12.06
! Template reaction: Surface_Abstraction ! Flux pairs: OC#[Pt](208), CH2OX(221); CXHO(26), OCX(21); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 26 used for C#*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C#*;*R-H] for rate rule [C#*;*-C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -50.47 kJ/mol CXHO(26)+OC#[Pt](208)<=>OCX(21)+CH2OX(221) 1.204624e+22 0.051 5.067
2841. HOX(23) + OC#[Pt](208) OX(20) + CH2OX(221) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.0+16.5+17.3+17.7
SurfaceArrhenius(A=(4.4e+18,'m^2/(mol*s)'), n=0.101, Ea=(47.1696,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 26 used for C#*;*OH Exact match found for rate rule [C#*;*OH] Euclidian distance = 0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: This direction matched an entry in Surface_Abstraction, the other was just an estimate. dGrxn(298 K) = 39.09 kJ/mol""")
H298 (kcal/mol) = 11.27
S298 (cal/mol*K) = 6.48
G298 (kcal/mol) = 9.34
! Template reaction: Surface_Abstraction ! Flux pairs: OC#[Pt](208), CH2OX(221); HOX(23), OX(20); ! From training reaction 26 used for C#*;*OH ! Exact match found for rate rule [C#*;*OH] ! Euclidian distance = 0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! This direction matched an entry in Surface_Abstraction, the other was just an estimate. ! dGrxn(298 K) = 39.09 kJ/mol HOX(23)+OC#[Pt](208)<=>OX(20)+CH2OX(221) 4.400000e+22 0.101 11.274
2849. CH2X(151) + CH2OX(221) OC#[Pt](208) + C[Pt](52) 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=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 24 used for C=*;*OH] Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -73.01 kJ/mol""")
H298 (kcal/mol) = -18.83
S298 (cal/mol*K) = -4.62
G298 (kcal/mol) = -17.45
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX(221), OC#[Pt](208); CH2X(151), C[Pt](52); ! Average of [From training reaction 24 used for C=*;*OH] ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -73.01 kJ/mol CH2X(151)+CH2OX(221)<=>OC#[Pt](208)+C[Pt](52) 1.390000e+21 0.101 4.541
2854. CHX(25) + CH2OX(221) OC#[Pt](208) + CH2X(151) 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=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 26 used for C#*;*OH] Estimated using template [C#*;*R-H] for rate rule [C#*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -28.96 kJ/mol""")
H298 (kcal/mol) = -9.01
S298 (cal/mol*K) = -7.01
G298 (kcal/mol) = -6.92
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX(221), OC#[Pt](208); CHX(25), CH2X(151); ! Average of [From training reaction 26 used for C#*;*OH] ! Estimated using template [C#*;*R-H] for rate rule [C#*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -28.96 kJ/mol CHX(25)+CH2OX(221)<=>OC#[Pt](208)+CH2X(151) 4.400000e+22 0.101 10.134
2858. CH2OX(221) + C2H4X(183) OC#[Pt](208) + CC[Pt](128) 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=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 24 used for C=*;*OH] Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -72.81 kJ/mol""")
H298 (kcal/mol) = -17.75
S298 (cal/mol*K) = -1.17
G298 (kcal/mol) = -17.40
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX(221), OC#[Pt](208); C2H4X(183), CC[Pt](128); ! Average of [From training reaction 24 used for C=*;*OH] ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -72.81 kJ/mol CH2OX(221)+C2H4X(183)<=>OC#[Pt](208)+CC[Pt](128) 1.390000e+21 0.101 4.541
2866. OC#[Pt](208) + C2H4X(183) CH2OX(221) + CC#[Pt](226) 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=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 26 used for C#*;*OH] Estimated using template [C#*;*R-H] for rate rule [C#*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -19.36 kJ/mol""")
H298 (kcal/mol) = -2.60
S298 (cal/mol*K) = 6.79
G298 (kcal/mol) = -4.63
! Template reaction: Surface_Abstraction ! Flux pairs: OC#[Pt](208), CH2OX(221); C2H4X(183), CC#[Pt](226); ! Average of [From training reaction 26 used for C#*;*OH] ! Estimated using template [C#*;*R-H] for rate rule [C#*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -19.36 kJ/mol OC#[Pt](208)+C2H4X(183)<=>CH2OX(221)+CC#[Pt](226) 4.400000e+22 0.101 10.134
2884. CH2OX(221) + C2H2X2(225) OC#[Pt](208) + C2H3X2(224) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 24 used for C=*;*OH] Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -49.25 kJ/mol""")
H298 (kcal/mol) = -15.58
S298 (cal/mol*K) = -12.77
G298 (kcal/mol) = -11.77
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX(221), OC#[Pt](208); C2H2X2(225), C2H3X2(224); ! Average of [From training reaction 24 used for C=*;*OH] ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -49.25 kJ/mol CH2OX(221)+C2H2X2(225)<=>OC#[Pt](208)+C2H3X2(224) 2.780000e+21 0.101 4.541
2896. CH2OX(152) + CH2OX(221) OC#[Pt](208) + CO[Pt](164) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Average of [From training reaction 43 used for O=C;*C-H] Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -24.14
S298 (cal/mol*K) = -29.28
G298 (kcal/mol) = -15.42
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH2OX(221), CO[Pt](164); CH2OX(152), OC#[Pt](208); ! Average of [From training reaction 43 used for O=C;*C-H] ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX(152)+CH2OX(221)<=>OC#[Pt](208)+CO[Pt](164) 1.814000e+20 0.000 9.685
2910. OC#[Pt](208) + [Pt]CO[Pt](150) CHOX2(223) + CH2OX(221) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.3+17.4+17.8+18.0
SurfaceArrhenius(A=(2.40925e+18,'m^2/(mol*s)'), n=0.0505, Ea=(21.2,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 26 used for C#*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C#*;*R-H] for rate rule [C#*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -50.42 kJ/mol""")
H298 (kcal/mol) = -8.90
S298 (cal/mol*K) = 10.56
G298 (kcal/mol) = -12.05
! Template reaction: Surface_Abstraction ! Flux pairs: OC#[Pt](208), CH2OX(221); [Pt]CO[Pt](150), CHOX2(223); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 26 used for C#*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C#*;*R-H] for rate rule [C#*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -50.42 kJ/mol OC#[Pt](208)+[Pt]CO[Pt](150)<=>CHOX2(223)+CH2OX(221) 2.409249e+22 0.051 5.067
2918. OC#[Pt](208) + CH2OX(152) CXHO(26) + CH2OX(221) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+7.2+9.3+10.3
SurfaceArrhenius(A=(4.40672e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 5.24
S298 (cal/mol*K) = -14.63
G298 (kcal/mol) = 9.60
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2OX(152), CH2OX(221); OC#[Pt](208), CXHO(26); ! Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for ! O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW OC#[Pt](208)+CH2OX(152)<=>CXHO(26)+CH2OX(221) 4.406719e+16 0.210 27.823
2940. CH2OX(221) + C3H3X2(483) OC#[Pt](208) + C3H4X2(460) 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=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 26 used for C#*;*OH] Estimated using template [C#*;*R-H] for rate rule [C#*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -31.95 kJ/mol""")
H298 (kcal/mol) = -11.11
S298 (cal/mol*K) = -11.67
G298 (kcal/mol) = -7.64
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX(221), OC#[Pt](208); C3H3X2(483), C3H4X2(460); ! Average of [From training reaction 26 used for C#*;*OH] ! Estimated using template [C#*;*R-H] for rate rule [C#*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -31.95 kJ/mol CH2OX(221)+C3H3X2(483)<=>OC#[Pt](208)+C3H4X2(460) 4.400000e+22 0.101 10.134
2959. CH2OX(221) + C3HX2(578) OC#[Pt](208) + C3H2X2(504) 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=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 26 used for C#*;*OH] Estimated using template [C#*;*R-H] for rate rule [C#*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -105.97 kJ/mol""")
H298 (kcal/mol) = -23.97
S298 (cal/mol*K) = 4.56
G298 (kcal/mol) = -25.33
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX(221), OC#[Pt](208); C3HX2(578), C3H2X2(504); ! Average of [From training reaction 26 used for C#*;*OH] ! Estimated using template [C#*;*R-H] for rate rule [C#*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -105.97 kJ/mol CH2OX(221)+C3HX2(578)<=>OC#[Pt](208)+C3H2X2(504) 4.400000e+22 0.101 10.134 DUPLICATE
2961. CH2OX(221) + C3HX2(578) OC#[Pt](208) + C3H2X2(504) 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=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 24 used for C=*;*OH] Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -105.97 kJ/mol""")
H298 (kcal/mol) = -23.97
S298 (cal/mol*K) = 4.56
G298 (kcal/mol) = -25.33
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX(221), OC#[Pt](208); C3HX2(578), C3H2X2(504); ! Average of [From training reaction 24 used for C=*;*OH] ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -105.97 kJ/mol CH2OX(221)+C3HX2(578)<=>OC#[Pt](208)+C3H2X2(504) 1.390000e+21 0.101 4.541 DUPLICATE
2977. OC#[Pt](208) + C2H3OX2(349) CH2OX(221) + C2H2OX2(514) 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=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 26 used for C#*;*OH] Estimated using template [C#*;*R-H] for rate rule [C#*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -1.66 kJ/mol""")
H298 (kcal/mol) = 3.29
S298 (cal/mol*K) = 12.38
G298 (kcal/mol) = -0.40
! Template reaction: Surface_Abstraction ! Flux pairs: OC#[Pt](208), CH2OX(221); C2H3OX2(349), C2H2OX2(514); ! Average of [From training reaction 26 used for C#*;*OH] ! Estimated using template [C#*;*R-H] for rate rule [C#*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -1.66 kJ/mol OC#[Pt](208)+C2H3OX2(349)<=>CH2OX(221)+C2H2OX2(514) 4.400000e+22 0.101 10.134
4. site(18) + OCX(21) OX(20) + CX(22) Surface/Methane/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) = 34.76
S298 (cal/mol*K) = -4.81
G298 (kcal/mol) = 36.19
! Library reaction: Surface/Methane/Deutschmann_Ni ! Flux pairs: OCX(21), CX(22); site(18), OX(20); site(18)+OCX(21)<=>OX(20)+CX(22) 1.750000e+13 0.000 27.772
5. HOX(23) + CX(22) HX(19) + OCX(21) Surface/Methane/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) = -42.14
S298 (cal/mol*K) = 3.32
G298 (kcal/mol) = -43.13
! Library reaction: Surface/Methane/Deutschmann_Ni ! Flux pairs: CX(22), OCX(21); HOX(23), HX(19); HOX(23)+CX(22)<=>HX(19)+OCX(21) 3.880000e+25 0.188 14.938
6. OCX(21) + OCX(21) CX(22) + CO2X(24) Surface/Methane/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) = 42.11
S298 (cal/mol*K) = 4.80
G298 (kcal/mol) = 40.68
! Library reaction: Surface/Methane/Deutschmann_Ni ! Flux pairs: OCX(21), CO2X(24); OCX(21), CX(22); OCX(21)+OCX(21)<=>CX(22)+CO2X(24) 1.620000e+14 0.500 57.768
560. HX(19) + CX(22) site(18) + CHX(25) 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 [CH;VacantSite] family: Surface_Dissociation metal: None""")
H298 (kcal/mol) = -12.91
S298 (cal/mol*K) = -0.18
G298 (kcal/mol) = -12.86
! Template reaction: Surface_Dissociation ! Flux pairs: CX(22), CHX(25); HX(19), CHX(25); ! Matched reaction 20 CX_3 + HX_5 <=> CHX_1 + Ni_4 in Surface_Dissociation/training ! This reaction matched rate rule [CH;VacantSite] ! family: Surface_Dissociation ! metal: None HX(19)+CX(22)<=>site(18)+CHX(25) 1.700000e+24 -0.500 37.739
563. CX(22) + C.[Pt](53) CHX(25) + C[Pt](52) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+7.5+9.6+10.6
SurfaceArrhenius(A=(8.81344e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*$C] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -11.39
S298 (cal/mol*K) = -29.23
G298 (kcal/mol) = -2.68
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C.[Pt](53), C[Pt](52); CX(22), CHX(25); ! Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for ! O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*$C] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW CX(22)+C.[Pt](53)<=>CHX(25)+C[Pt](52) 8.813437e+16 0.210 27.823
565. O.[Pt](111) + CX(22) HOX(23) + CHX(25) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+7.2+9.3+10.3
SurfaceArrhenius(A=(4.40672e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Average of [Average of [From training reaction 40 used for O-R;*=C=R]] Estimated using template [O-R;*C] for rate rule [O-R;*$C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -17.75
S298 (cal/mol*K) = -16.81
G298 (kcal/mol) = -12.74
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CX(22), CHX(25); O.[Pt](111), HOX(23); ! Average of [Average of [From training reaction 40 used for O-R;*=C=R]] ! Estimated using template [O-R;*C] for rate rule [O-R;*$C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O.[Pt](111)+CX(22)<=>HOX(23)+CHX(25) 4.406719e+16 0.210 27.823
568. CX(22) + CXHO(26) OCX(21) + CHX(25) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+13.9+14.9+15.4
SurfaceArrhenius(A=(2.83093e+17,'m^2/(mol*s)'), n=-0.156, Ea=(59.45,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 28 used for C$*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C$*;*R-H] for rate rule [C$*;*-C-H] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -172.37 kJ/mol""")
H298 (kcal/mol) = -40.73
S298 (cal/mol*K) = 1.57
G298 (kcal/mol) = -41.20
! Template reaction: Surface_Abstraction ! Flux pairs: CX(22), CHX(25); CXHO(26), OCX(21); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 28 used for C$*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C$*;*R-H] for rate rule [C$*;*-C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -172.37 kJ/mol CX(22)+CXHO(26)<=>OCX(21)+CHX(25) 2.830926e+21 -0.156 14.209
570. HOX(23) + CX(22) OX(20) + CHX(25) 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 [O;*#C-H] family: Surface_Abstraction metal: None 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) = 82.81 kJ/mol""")
H298 (kcal/mol) = -20.29
S298 (cal/mol*K) = -1.67
G298 (kcal/mol) = -19.79
! Template reaction: Surface_Abstraction ! Flux pairs: CX(22), CHX(25); HOX(23), OX(20); ! Matched reaction 28 HOX_3 + CX_1 <=> OX_5 + CHX_4 in Surface_Abstraction/training ! This reaction matched rate rule [O;*#C-H] ! family: Surface_Abstraction ! metal: None ! 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) = 82.81 kJ/mol HOX(23)+CX(22)<=>OX(20)+CHX(25) 2.430000e+21 -0.312 28.418
574. CX(22) + C[Pt](52) CHX(25) + CH2X(151) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.4+15.4+15.9
SurfaceArrhenius(A=(8.49278e+17,'m^2/(mol*s)'), n=-0.156, Ea=(59.45,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 28 used for C$*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C$*;*R-H] for rate rule [C$*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -48.89 kJ/mol""")
H298 (kcal/mol) = -12.74
S298 (cal/mol*K) = -3.53
G298 (kcal/mol) = -11.69
! Template reaction: Surface_Abstraction ! Flux pairs: CX(22), CHX(25); C[Pt](52), CH2X(151); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 28 used for C$*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C$*;*R-H] for rate rule [C$*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -48.89 kJ/mol CX(22)+C[Pt](52)<=>CHX(25)+CH2X(151) 8.492777e+21 -0.156 14.209
576. CX(22) + CH2X(151) CHX(25) + CHX(25) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+10.5+12.6+13.6
SurfaceArrhenius(A=(4.86e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 28 used for C$*;*OH] Estimated using template [C$*;*R-H] for rate rule [C$*;*=C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -92.93 kJ/mol""")
H298 (kcal/mol) = -22.55
S298 (cal/mol*K) = -1.14
G298 (kcal/mol) = -22.21
! Template reaction: Surface_Abstraction ! Flux pairs: CX(22), CHX(25); CH2X(151), CHX(25); ! Average of [From training reaction 28 used for C$*;*OH] ! Estimated using template [C$*;*R-H] for rate rule [C$*;*=C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -92.93 kJ/mol CX(22)+CH2X(151)<=>CHX(25)+CHX(25) 4.860000e+21 -0.312 28.418
618. CX(22) + CC[Pt](128) CHX(25) + C2H4X(183) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.1+14.2+15.2+15.7
SurfaceArrhenius(A=(5.66185e+17,'m^2/(mol*s)'), n=-0.156, Ea=(59.45,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 28 used for C$*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C$*;*R-H] for rate rule [C$*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -49.08 kJ/mol""")
H298 (kcal/mol) = -13.81
S298 (cal/mol*K) = -6.98
G298 (kcal/mol) = -11.73
! Template reaction: Surface_Abstraction ! Flux pairs: CX(22), CHX(25); CC[Pt](128), C2H4X(183); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 28 used for C$*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C$*;*R-H] for rate rule [C$*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -49.08 kJ/mol CX(22)+CC[Pt](128)<=>CHX(25)+C2H4X(183) 5.661851e+21 -0.156 14.209
626. site(18) + CC#[Pt](226) CX(22) + C[Pt](52) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+10.0+12.8+14.2
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(163.836,'kJ/mol'), T0=(1,'K'), comment="""Average of [From training reaction 48 used for C-H;VacantSite + Average of [From training reaction 4 used for C-OH;VacantSite]] Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 39.16
S298 (cal/mol*K) = 0.01
G298 (kcal/mol) = 39.16
! Template reaction: Surface_Dissociation ! Flux pairs: CC#[Pt](226), CX(22); CC#[Pt](226), C[Pt](52); ! Average of [From training reaction 48 used for C-H;VacantSite + Average of [From training reaction 4 used for C-OH;VacantSite]] ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(18)+CC#[Pt](226)<=>CX(22)+C[Pt](52) 7.359755e+22 -0.106 39.158
630. CX(22) + C.[Pt](53) HX(19) + CC#[Pt](226) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+7.5+9.6+10.6
SurfaceArrhenius(A=(8.81344e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*$C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -37.63
S298 (cal/mol*K) = -29.05
G298 (kcal/mol) = -28.98
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C.[Pt](53), CC#[Pt](226); CX(22), HX(19); ! Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for ! O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*$C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW CX(22)+C.[Pt](53)<=>HX(19)+CC#[Pt](226) 8.813437e+16 0.210 27.823
636. CX(22) + C2H3OX(182) OCX(21) + CC#[Pt](226) 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=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [Average of [From training reaction 28 used for C$*;*OH]] Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -142.08 kJ/mol""")
H298 (kcal/mol) = -36.14
S298 (cal/mol*K) = -7.33
G298 (kcal/mol) = -33.96
! Template reaction: Surface_Abstraction ! Flux pairs: CX(22), CC#[Pt](226); C2H3OX(182), OCX(21); ! Average of [Average of [From training reaction 28 used for C$*;*OH]] ! Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -142.08 kJ/mol CX(22)+C2H3OX(182)<=>OCX(21)+CC#[Pt](226) 2.430000e+21 -0.312 28.418
639. CX(22) + CO[Pt](164) OX(20) + CC#[Pt](226) 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=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [Average of [From training reaction 28 used for C$*;*OH]] Estimated using template [C$*;Donating] for rate rule [C$*;*-O-C] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -182.08 kJ/mol""")
H298 (kcal/mol) = -43.58
S298 (cal/mol*K) = -0.22
G298 (kcal/mol) = -43.52
! Template reaction: Surface_Abstraction ! Flux pairs: CX(22), CC#[Pt](226); CO[Pt](164), OX(20); ! Average of [Average of [From training reaction 28 used for C$*;*OH]] ! Estimated using template [C$*;Donating] for rate rule [C$*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -182.08 kJ/mol CX(22)+CO[Pt](164)<=>OX(20)+CC#[Pt](226) 2.430000e+21 -0.312 28.418
644. CX(22) + CC[Pt](128) CH2X(151) + CC#[Pt](226) 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=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [Average of [From training reaction 28 used for C$*;*OH]] Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -97.41 kJ/mol""")
H298 (kcal/mol) = -25.43
S298 (cal/mol*K) = -7.20
G298 (kcal/mol) = -23.28
! Template reaction: Surface_Abstraction ! Flux pairs: CX(22), CC#[Pt](226); CC[Pt](128), CH2X(151); ! Average of [Average of [From training reaction 28 used for C$*;*OH]] ! Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -97.41 kJ/mol CX(22)+CC[Pt](128)<=>CH2X(151)+CC#[Pt](226) 2.430000e+21 -0.312 28.418
647. CX(22) + C2H4X(183) CHX(25) + CC#[Pt](226) 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=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [Average of [From training reaction 28 used for C$*;*OH]] Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -141.26 kJ/mol""")
H298 (kcal/mol) = -34.17
S298 (cal/mol*K) = -1.36
G298 (kcal/mol) = -33.76
! Template reaction: Surface_Abstraction ! Flux pairs: CX(22), CC#[Pt](226); C2H4X(183), CHX(25); ! Average of [Average of [From training reaction 28 used for C$*;*OH]] ! Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -141.26 kJ/mol CX(22)+C2H4X(183)<=>CHX(25)+CC#[Pt](226) 2.430000e+21 -0.312 28.418 DUPLICATE
648. CX(22) + C2H4X(183) CHX(25) + CC#[Pt](226) 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=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [Average of [From training reaction 28 used for C$*;*OH]] Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -141.26 kJ/mol""")
H298 (kcal/mol) = -34.17
S298 (cal/mol*K) = -1.36
G298 (kcal/mol) = -33.76
! Template reaction: Surface_Abstraction ! Flux pairs: CX(22), CHX(25); C2H4X(183), CC#[Pt](226); ! Average of [Average of [From training reaction 28 used for C$*;*OH]] ! Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -141.26 kJ/mol CX(22)+C2H4X(183)<=>CHX(25)+CC#[Pt](226) 2.430000e+21 -0.312 28.418 DUPLICATE
835. CX(22) + C2H3X2(224) CHX(25) + C2H2X2(225) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.1+14.2+15.2+15.7
SurfaceArrhenius(A=(5.66185e+17,'m^2/(mol*s)'), n=-0.156, Ea=(59.45,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 28 used for C$*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C$*;*R-H] for rate rule [C$*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -72.65 kJ/mol""")
H298 (kcal/mol) = -15.99
S298 (cal/mol*K) = 4.62
G298 (kcal/mol) = -17.36
! Template reaction: Surface_Abstraction ! Flux pairs: CX(22), CHX(25); C2H3X2(224), C2H2X2(225); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 28 used for C$*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C$*;*R-H] for rate rule [C$*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -72.65 kJ/mol CX(22)+C2H3X2(224)<=>CHX(25)+C2H2X2(225) 5.661851e+21 -0.156 14.209
968. CHX(25) + CH2OX(152) CX(22) + CO[Pt](164) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Average of [From training reaction 43 used for O=C;*C-H] Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 7.42
S298 (cal/mol*K) = -21.13
G298 (kcal/mol) = 13.72
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH2OX(152), CO[Pt](164); CHX(25), CX(22); ! Average of [From training reaction 43 used for O=C;*C-H] ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CHX(25)+CH2OX(152)<=>CX(22)+CO[Pt](164) 1.814000e+20 0.000 9.685
1238. CX(22) + [Pt]CO[Pt](150) CHX(25) + CHOX2(223) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.1+14.2+15.2+15.7
SurfaceArrhenius(A=(5.66185e+17,'m^2/(mol*s)'), n=-0.156, Ea=(59.45,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 28 used for C$*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C$*;*R-H] for rate rule [C$*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -172.31 kJ/mol""")
H298 (kcal/mol) = -40.47
S298 (cal/mol*K) = 2.41
G298 (kcal/mol) = -41.18
! Template reaction: Surface_Abstraction ! Flux pairs: CX(22), CHX(25); [Pt]CO[Pt](150), CHOX2(223); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 28 used for C$*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C$*;*R-H] for rate rule [C$*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -172.31 kJ/mol CX(22)+[Pt]CO[Pt](150)<=>CHX(25)+CHOX2(223) 5.661851e+21 -0.156 14.209
1330. CX(22) + CH2OX(152) CHX(25) + CXHO(26) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+7.2+9.3+10.3
SurfaceArrhenius(A=(4.40672e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*$C] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -26.33
S298 (cal/mol*K) = -22.78
G298 (kcal/mol) = -19.54
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2OX(152), CXHO(26); CX(22), CHX(25); ! Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for ! O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*$C] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CX(22)+CH2OX(152)<=>CHX(25)+CXHO(26) 4.406719e+16 0.210 27.823
1643. site(18) + C3H3X2(483) CX(22) + C2H3X2(224) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.7+14.1+15.6+16.3
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(84.6347,'kJ/mol'), T0=(1,'K'), comment="""Average of [From training reaction 48 used for C-H;VacantSite + Average of [From training reaction 4 used for C-OH;VacantSite]] Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 78.5 to 84.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 18.76
S298 (cal/mol*K) = -18.36
G298 (kcal/mol) = 24.23
! Template reaction: Surface_Dissociation ! Flux pairs: C3H3X2(483), CX(22); C3H3X2(483), C2H3X2(224); ! Average of [From training reaction 48 used for C-H;VacantSite + Average of [From training reaction 4 used for C-OH;VacantSite]] ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 78.5 to 84.6 kJ/mol to match endothermicity of reaction. site(18)+C3H3X2(483)<=>CX(22)+C2H3X2(224) 7.359755e+22 -0.106 20.228
1672. CX(22) + C2H3OX2(349) OX(20) + C3H3X2(483) 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=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [Average of [From training reaction 28 used for C$*;*OH]] Estimated using template [C$*;Donating] for rate rule [C$*;*-O-C] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -117.73 kJ/mol""")
H298 (kcal/mol) = -27.71
S298 (cal/mol*K) = 1.43
G298 (kcal/mol) = -28.14
! Template reaction: Surface_Abstraction ! Flux pairs: CX(22), C3H3X2(483); C2H3OX2(349), OX(20); ! Average of [Average of [From training reaction 28 used for C$*;*OH]] ! Estimated using template [C$*;Donating] for rate rule [C$*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -117.73 kJ/mol CX(22)+C2H3OX2(349)<=>OX(20)+C3H3X2(483) 2.430000e+21 -0.312 28.418
1694. CX(22) + C3H4X2(460) CHX(25) + C3H3X2(483) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+10.5+12.6+13.6
SurfaceArrhenius(A=(4.86e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [Average of [From training reaction 28 used for C$*;*OH]] Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -89.95 kJ/mol""")
H298 (kcal/mol) = -20.45
S298 (cal/mol*K) = 3.52
G298 (kcal/mol) = -21.50
! Template reaction: Surface_Abstraction ! Flux pairs: CX(22), C3H3X2(483); C3H4X2(460), CHX(25); ! Average of [Average of [From training reaction 28 used for C$*;*OH]] ! Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -89.95 kJ/mol CX(22)+C3H4X2(460)<=>CHX(25)+C3H3X2(483) 4.860000e+21 -0.312 28.418 DUPLICATE
1696. CX(22) + C3H4X2(460) CHX(25) + C3H3X2(483) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+10.5+12.6+13.6
SurfaceArrhenius(A=(4.86e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [Average of [From training reaction 28 used for C$*;*OH]] Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -89.95 kJ/mol""")
H298 (kcal/mol) = -20.45
S298 (cal/mol*K) = 3.52
G298 (kcal/mol) = -21.50
! Template reaction: Surface_Abstraction ! Flux pairs: CX(22), CHX(25); C3H4X2(460), C3H3X2(483); ! Average of [Average of [From training reaction 28 used for C$*;*OH]] ! Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -89.95 kJ/mol CX(22)+C3H4X2(460)<=>CHX(25)+C3H3X2(483) 4.860000e+21 -0.312 28.418 DUPLICATE
1853. site(18) + C3H2X2(504) CX(22) + C2H2X2(225) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.0+11.5+13.2
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(202.529,'kJ/mol'), T0=(1,'K'), comment="""Average of [From training reaction 48 used for C-H;VacantSite + Average of [From training reaction 4 used for C-OH;VacantSite]] Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 197.8 to 202.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 47.27
S298 (cal/mol*K) = -18.50
G298 (kcal/mol) = 52.78
! Template reaction: Surface_Dissociation ! Flux pairs: C3H2X2(504), CX(22); C3H2X2(504), C2H2X2(225); ! Average of [From training reaction 48 used for C-H;VacantSite + Average of [From training reaction 4 used for C-OH;VacantSite]] ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 197.8 to 202.5 kJ/mol to match endothermicity of reaction. site(18)+C3H2X2(504)<=>CX(22)+C2H2X2(225) 7.359755e+22 -0.106 48.406
2071. CX(22) + C3H2X2(504) CHX(25) + C3HX2(578) 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=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [Average of [From training reaction 28 used for C$*;*OH]] Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -15.92 kJ/mol""")
H298 (kcal/mol) = -7.59
S298 (cal/mol*K) = -12.71
G298 (kcal/mol) = -3.81
! Template reaction: Surface_Abstraction ! Flux pairs: CX(22), C3HX2(578); C3H2X2(504), CHX(25); ! Average of [Average of [From training reaction 28 used for C$*;*OH]] ! Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -15.92 kJ/mol CX(22)+C3H2X2(504)<=>CHX(25)+C3HX2(578) 2.430000e+21 -0.312 28.418 DUPLICATE
2072. CX(22) + C3H2X2(504) CHX(25) + C3HX2(578) 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=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [Average of [From training reaction 28 used for C$*;*OH]] Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -15.92 kJ/mol""")
H298 (kcal/mol) = -7.59
S298 (cal/mol*K) = -12.71
G298 (kcal/mol) = -3.81
! Template reaction: Surface_Abstraction ! Flux pairs: CX(22), CHX(25); C3H2X2(504), C3HX2(578); ! Average of [Average of [From training reaction 28 used for C$*;*OH]] ! Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -15.92 kJ/mol CX(22)+C3H2X2(504)<=>CHX(25)+C3HX2(578) 2.430000e+21 -0.312 28.418 DUPLICATE
2073. CX(22) + C3H2X2(504) CHX(25) + C3HX2(578) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+13.9+14.9+15.4
SurfaceArrhenius(A=(2.83093e+17,'m^2/(mol*s)'), n=-0.156, Ea=(59.45,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 28 used for C$*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C$*;*R-H] for rate rule [C$*;*-C-H] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -15.92 kJ/mol""")
H298 (kcal/mol) = -7.59
S298 (cal/mol*K) = -12.71
G298 (kcal/mol) = -3.81
! Template reaction: Surface_Abstraction ! Flux pairs: CX(22), CHX(25); C3H2X2(504), C3HX2(578); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 28 used for C$*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C$*;*R-H] for rate rule [C$*;*-C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -15.92 kJ/mol CX(22)+C3H2X2(504)<=>CHX(25)+C3HX2(578) 2.830926e+21 -0.156 14.209 DUPLICATE
2450. site(18) + C2H2OX2(514) CX(22) + [Pt]CO[Pt](150) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+10.0+12.8+14.2
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(163.731,'kJ/mol'), T0=(1,'K'), comment="""Average of [From training reaction 48 used for C-H;VacantSite + Average of [From training reaction 4 used for C-OH;VacantSite]] Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 155.6 to 163.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 37.19
S298 (cal/mol*K) = -23.29
G298 (kcal/mol) = 44.14
! Template reaction: Surface_Dissociation ! Flux pairs: C2H2OX2(514), CX(22); C2H2OX2(514), [Pt]CO[Pt](150); ! Average of [From training reaction 48 used for C-H;VacantSite + Average of [From training reaction 4 used for C-OH;VacantSite]] ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 155.6 to 163.7 kJ/mol to match endothermicity of reaction. site(18)+C2H2OX2(514)<=>CX(22)+[Pt]CO[Pt](150) 7.359755e+22 -0.106 39.133
2485. CX(22) + C2H3OX2(349) CHX(25) + C2H2OX2(514) 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=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [Average of [From training reaction 28 used for C$*;*OH]] Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -123.56 kJ/mol""")
H298 (kcal/mol) = -28.27
S298 (cal/mol*K) = 4.23
G298 (kcal/mol) = -29.53
! Template reaction: Surface_Abstraction ! Flux pairs: CX(22), C2H2OX2(514); C2H3OX2(349), CHX(25); ! Average of [Average of [From training reaction 28 used for C$*;*OH]] ! Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -123.56 kJ/mol CX(22)+C2H3OX2(349)<=>CHX(25)+C2H2OX2(514) 2.430000e+21 -0.312 28.418 DUPLICATE
2486. CX(22) + C2H3OX2(349) CHX(25) + C2H2OX2(514) 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=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [Average of [From training reaction 28 used for C$*;*OH]] Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -123.56 kJ/mol""")
H298 (kcal/mol) = -28.27
S298 (cal/mol*K) = 4.23
G298 (kcal/mol) = -29.53
! Template reaction: Surface_Abstraction ! Flux pairs: CX(22), CHX(25); C2H3OX2(349), C2H2OX2(514); ! Average of [Average of [From training reaction 28 used for C$*;*OH]] ! Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -123.56 kJ/mol CX(22)+C2H3OX2(349)<=>CHX(25)+C2H2OX2(514) 2.430000e+21 -0.312 28.418 DUPLICATE
2996. site(18) + OC#[Pt](208) HOX(23) + CX(22) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+15.3+16.7+17.4
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(80.0187,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 4 used for C-OH;VacantSite] Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 19.12
S298 (cal/mol*K) = -1.19
G298 (kcal/mol) = 19.48
! Template reaction: Surface_Dissociation ! Flux pairs: OC#[Pt](208), CX(22); OC#[Pt](208), HOX(23); ! Average of [From training reaction 4 used for C-OH;VacantSite] ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(18)+OC#[Pt](208)<=>HOX(23)+CX(22) 1.460000e+24 -0.213 19.125
2999. O.[Pt](111) + CX(22) HX(19) + OC#[Pt](208) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+7.2+9.3+10.3
SurfaceArrhenius(A=(4.40672e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*$C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -23.96
S298 (cal/mol*K) = -15.44
G298 (kcal/mol) = -19.36
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CX(22), OC#[Pt](208); O.[Pt](111), HX(19); ! Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for ! O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*$C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O.[Pt](111)+CX(22)<=>HX(19)+OC#[Pt](208) 4.406719e+16 0.210 27.823
3013. CX(22) + CH2OX(221) CHX(25) + OC#[Pt](208) 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=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [Average of [From training reaction 28 used for C$*;*OH]] Estimated using template [C$*;Donating] for rate rule [C$*;*=C-OH] Euclidian distance = 4.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -121.90 kJ/mol""")
H298 (kcal/mol) = -31.56
S298 (cal/mol*K) = -8.15
G298 (kcal/mol) = -29.13
! Template reaction: Surface_Abstraction ! Flux pairs: CX(22), OC#[Pt](208); CH2OX(221), CHX(25); ! Average of [Average of [From training reaction 28 used for C$*;*OH]] ! Estimated using template [C$*;Donating] for rate rule [C$*;*=C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -121.90 kJ/mol CX(22)+CH2OX(221)<=>CHX(25)+OC#[Pt](208) 2.430000e+21 -0.312 28.418 DUPLICATE
3014. CX(22) + CH2OX(221) CHX(25) + OC#[Pt](208) 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=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [Average of [From training reaction 28 used for C$*;*OH]] Estimated using template [C$*;Donating] for rate rule [C$*;*=C-OH] Euclidian distance = 4.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -121.90 kJ/mol""")
H298 (kcal/mol) = -31.56
S298 (cal/mol*K) = -8.15
G298 (kcal/mol) = -29.13
! Template reaction: Surface_Abstraction ! Flux pairs: CX(22), CHX(25); CH2OX(221), OC#[Pt](208); ! Average of [Average of [From training reaction 28 used for C$*;*OH]] ! Estimated using template [C$*;Donating] for rate rule [C$*;*=C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -121.90 kJ/mol CX(22)+CH2OX(221)<=>CHX(25)+OC#[Pt](208) 2.430000e+21 -0.312 28.418 DUPLICATE
3051. OC#[Pt](208) + CHOX2(223) CX(22) + CH2O2X2(409) 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=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [Average of [From training reaction 24 used for C=*;*OH]] Estimated using template [C=*;Donating] for rate rule [C=*;*#C-OH] Euclidian distance = 4.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -108.93 kJ/mol""")
H298 (kcal/mol) = -26.30
S298 (cal/mol*K) = -0.88
G298 (kcal/mol) = -26.03
! Template reaction: Surface_Abstraction ! Flux pairs: OC#[Pt](208), CX(22); CHOX2(223), CH2O2X2(409); ! Average of [Average of [From training reaction 24 used for C=*;*OH]] ! Estimated using template [C=*;Donating] for rate rule [C=*;*#C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -108.93 kJ/mol OC#[Pt](208)+CHOX2(223)<=>CX(22)+CH2O2X2(409) 1.390000e+21 0.101 4.541
3116. CX(22) + C2H4X(183) CHX(25) + CC#[Pt](226) 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=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [Average of [From training reaction 28 used for C$*;*OH]] Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -141.26 kJ/mol""")
H298 (kcal/mol) = -34.17
S298 (cal/mol*K) = -1.36
G298 (kcal/mol) = -33.76
! Template reaction: Surface_Abstraction ! Flux pairs: C2H4X(183), CHX(25); CX(22), CC#[Pt](226); ! Average of [Average of [From training reaction 28 used for C$*;*OH]] ! Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -141.26 kJ/mol CX(22)+C2H4X(183)<=>CHX(25)+CC#[Pt](226) 2.430000e+21 -0.312 28.418 DUPLICATE
3117. CX(22) + C2H4X(183) CHX(25) + CC#[Pt](226) 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=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 28 used for C$*;*OH] Estimated using template [C$*;*R-H] for rate rule [C$*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -141.26 kJ/mol""")
H298 (kcal/mol) = -34.17
S298 (cal/mol*K) = -1.36
G298 (kcal/mol) = -33.76
! Template reaction: Surface_Abstraction ! Flux pairs: C2H4X(183), CC#[Pt](226); CX(22), CHX(25); ! Average of [From training reaction 28 used for C$*;*OH] ! Estimated using template [C$*;*R-H] for rate rule [C$*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -141.26 kJ/mol CX(22)+C2H4X(183)<=>CHX(25)+CC#[Pt](226) 2.430000e+21 -0.312 28.418 DUPLICATE
3147. CX(22) + C3H4X2(460) CHX(25) + C3H3X2(483) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+10.5+12.6+13.6
SurfaceArrhenius(A=(4.86e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [Average of [From training reaction 28 used for C$*;*OH]] Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -89.95 kJ/mol""")
H298 (kcal/mol) = -20.45
S298 (cal/mol*K) = 3.52
G298 (kcal/mol) = -21.50
! Template reaction: Surface_Abstraction ! Flux pairs: C3H4X2(460), CHX(25); CX(22), C3H3X2(483); ! Average of [Average of [From training reaction 28 used for C$*;*OH]] ! Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -89.95 kJ/mol CX(22)+C3H4X2(460)<=>CHX(25)+C3H3X2(483) 4.860000e+21 -0.312 28.418 DUPLICATE
3148. CX(22) + C3H4X2(460) CHX(25) + C3H3X2(483) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+10.5+12.6+13.6
SurfaceArrhenius(A=(4.86e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 28 used for C$*;*OH] Estimated using template [C$*;*R-H] for rate rule [C$*;*=C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -89.95 kJ/mol""")
H298 (kcal/mol) = -20.45
S298 (cal/mol*K) = 3.52
G298 (kcal/mol) = -21.50
! Template reaction: Surface_Abstraction ! Flux pairs: C3H4X2(460), C3H3X2(483); CX(22), CHX(25); ! Average of [From training reaction 28 used for C$*;*OH] ! Estimated using template [C$*;*R-H] for rate rule [C$*;*=C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -89.95 kJ/mol CX(22)+C3H4X2(460)<=>CHX(25)+C3H3X2(483) 4.860000e+21 -0.312 28.418 DUPLICATE
3158. CX(22) + C2H3OX2(349) CHX(25) + C2H2OX2(514) 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=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [Average of [From training reaction 28 used for C$*;*OH]] Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -123.56 kJ/mol""")
H298 (kcal/mol) = -28.27
S298 (cal/mol*K) = 4.23
G298 (kcal/mol) = -29.53
! Template reaction: Surface_Abstraction ! Flux pairs: C2H3OX2(349), CHX(25); CX(22), C2H2OX2(514); ! Average of [Average of [From training reaction 28 used for C$*;*OH]] ! Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -123.56 kJ/mol CX(22)+C2H3OX2(349)<=>CHX(25)+C2H2OX2(514) 2.430000e+21 -0.312 28.418 DUPLICATE
3159. CX(22) + C2H3OX2(349) CHX(25) + C2H2OX2(514) 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=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 28 used for C$*;*OH] Estimated using template [C$*;*R-H] for rate rule [C$*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -123.56 kJ/mol""")
H298 (kcal/mol) = -28.27
S298 (cal/mol*K) = 4.23
G298 (kcal/mol) = -29.53
! Template reaction: Surface_Abstraction ! Flux pairs: C2H3OX2(349), C2H2OX2(514); CX(22), CHX(25); ! Average of [From training reaction 28 used for C$*;*OH] ! Estimated using template [C$*;*R-H] for rate rule [C$*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -123.56 kJ/mol CX(22)+C2H3OX2(349)<=>CHX(25)+C2H2OX2(514) 2.430000e+21 -0.312 28.418 DUPLICATE
3172. CX(22) + CH2OX(221) CHX(25) + OC#[Pt](208) 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=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [Average of [From training reaction 28 used for C$*;*OH]] Estimated using template [C$*;Donating] for rate rule [C$*;*=C-OH] Euclidian distance = 4.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -121.90 kJ/mol""")
H298 (kcal/mol) = -31.56
S298 (cal/mol*K) = -8.15
G298 (kcal/mol) = -29.13
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX(221), CHX(25); CX(22), OC#[Pt](208); ! Average of [Average of [From training reaction 28 used for C$*;*OH]] ! Estimated using template [C$*;Donating] for rate rule [C$*;*=C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -121.90 kJ/mol CX(22)+CH2OX(221)<=>CHX(25)+OC#[Pt](208) 2.430000e+21 -0.312 28.418 DUPLICATE
3173. CX(22) + CH2OX(221) CHX(25) + OC#[Pt](208) 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=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 28 used for C$*;*OH] Estimated using template [C$*;*R-H] for rate rule [C$*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -121.90 kJ/mol""")
H298 (kcal/mol) = -31.56
S298 (cal/mol*K) = -8.15
G298 (kcal/mol) = -29.13
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX(221), OC#[Pt](208); CX(22), CHX(25); ! Average of [From training reaction 28 used for C$*;*OH] ! Estimated using template [C$*;*R-H] for rate rule [C$*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -121.90 kJ/mol CX(22)+CH2OX(221)<=>CHX(25)+OC#[Pt](208) 2.430000e+21 -0.312 28.418 DUPLICATE
389. site(18) + site(18) + CH3OH(13) HX(19) + OC[Pt](165) Surface_Adsorption_Dissociative
T/[K] 500100015002000
Sticking Coefficient +0.01+0.02+0.03+0.03
StickingCoefficient(A=0.045, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Average of [From training reaction 1 used for H2;VacantSite1;VacantSite2] Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -9.61
S298 (cal/mol*K) = -42.67
G298 (kcal/mol) = 3.11
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH3OH(13), OC[Pt](165); site(18), HX(19); site(18), HX(19); ! Average of [From training reaction 1 used for H2;VacantSite1;VacantSite2] ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Adsorption_Dissociative site(18)+site(18)+CH3OH(13)<=>HX(19)+OC[Pt](165) 4.500e-02 0.000 1.195 STICK
456. HX(19) + CH2O(8) OC[Pt](165) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.00+0.00
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [Average of [Average of [From training reaction 1 used for *C2;CH2=CH2]] + Average of [Average of [From training reaction 2 used for *C4;CH2=CH2]] + Average of [Average of [From training reaction 3 used for *C6;CH2=CH2]] + Average of [Average of [From training reaction 4 used for *C8;CH2=CH2]] + Average of [Average of [From training reaction 1 used for *C2;CH2=CH2] + Average of [From training reaction 2 used for *C4;CH2=CH2] + Average of [From training reaction 3 used for *C6;CH2=CH2] + Average of [From training reaction 4 used for *C8;CH2=CH2] + Average of [From training reaction 1 used for *C2;CH2=CH2 + From training reaction 2 used for *C4;CH2=CH2 + From training reaction 3 used for *C6;CH2=CH2 + From training reaction 4 used for *C8;CH2=CH2]]] + Average of [Average of [Average of [From training reaction 1 used for *C2;CH2=CH2] + Average of [From training reaction 2 used for *C4;CH2=CH2] + Average of [From training reaction 3 used for *C6;CH2=CH2] + Average of [From training reaction 4 used for *C8;CH2=CH2] + Average of [From training reaction 1 used for *C2;CH2=CH2 + From training reaction 2 used for *C4;CH2=CH2 + From training reaction 3 used for *C6;CH2=CH2 + From training reaction 4 used for *C8;CH2=CH2]] + Average of [Average of [From training reaction 1 used for *C2;CH2=CH2 + From training reaction 2 used for *C4;CH2=CH2 + From training reaction 3 used for *C6;CH2=CH2 + From training reaction 4 used for *C8;CH2=CH2]]]] Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -9.00
S298 (cal/mol*K) = -38.38
G298 (kcal/mol) = 2.44
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(8), OC[Pt](165); HX(19), OC[Pt](165); ! Average of [Average of [Average of [Average of [From training reaction 1 used for *C2;CH2=CH2]] + Average of [Average of [From training reaction 2 ! used for *C4;CH2=CH2]] + Average of [Average of [From training reaction 3 used for *C6;CH2=CH2]] + Average of [Average of [From training reaction 4 ! used for *C8;CH2=CH2]] + Average of [Average of [From training reaction 1 used for *C2;CH2=CH2] + Average of [From training reaction 2 used for ! *C4;CH2=CH2] + Average of [From training reaction 3 used for *C6;CH2=CH2] + Average of [From training reaction 4 used for *C8;CH2=CH2] + Average of ! [From training reaction 1 used for *C2;CH2=CH2 + From training reaction 2 used for *C4;CH2=CH2 + From training reaction 3 used for *C6;CH2=CH2 + From ! training reaction 4 used for *C8;CH2=CH2]]] + Average of [Average of [Average of [From training reaction 1 used for *C2;CH2=CH2] + Average of [From ! training reaction 2 used for *C4;CH2=CH2] + Average of [From training reaction 3 used for *C6;CH2=CH2] + Average of [From training reaction 4 used for ! *C8;CH2=CH2] + Average of [From training reaction 1 used for *C2;CH2=CH2 + From training reaction 2 used for *C4;CH2=CH2 + From training reaction 3 ! used for *C6;CH2=CH2 + From training reaction 4 used for *C8;CH2=CH2]] + Average of [Average of [From training reaction 1 used for *C2;CH2=CH2 + From ! training reaction 2 used for *C4;CH2=CH2 + From training reaction 3 used for *C6;CH2=CH2 + From training reaction 4 used for *C8;CH2=CH2]]]] ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HX(19)+CH2O(8)<=>OC[Pt](165) 5.000e-02 0.000 17.462 STICK
541. O.[Pt](111) + CH2X(151) HX(19) + OC[Pt](165) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+7.2+9.3+10.3
SurfaceArrhenius(A=(4.40672e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 1.02
S298 (cal/mol*K) = -12.16
G298 (kcal/mol) = 4.64
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2X(151), OC[Pt](165); O.[Pt](111), HX(19); ! Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O.[Pt](111)+CH2X(151)<=>HX(19)+OC[Pt](165) 4.406719e+16 0.210 27.823
546. site(18) + OC[Pt](165) HOX(23) + CH2X(151) 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=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-OH;VacantSite Exact match found for rate rule [C-OH;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -5.85
S298 (cal/mol*K) = -4.47
G298 (kcal/mol) = -4.52
! Template reaction: Surface_Dissociation ! Flux pairs: OC[Pt](165), HOX(23); OC[Pt](165), CH2X(151); ! From training reaction 4 used for C-OH;VacantSite ! Exact match found for rate rule [C-OH;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(18)+OC[Pt](165)<=>HOX(23)+CH2X(151) 1.460000e+24 -0.213 12.978
863. CO[Pt](164) OC[Pt](165) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+9.7+10.8+11.3
SurfaceArrhenius(A=(7.5e+12,'s^-1'), n=0, Ea=(60.5233,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 1 used for *nC4 + From training reaction 2 used for *nC6 + From training reaction 3 used for *nC8]] Estimated using an average for rate rule [Adsorbate1] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Surface_Migration""")
H298 (kcal/mol) = 8.98
S298 (cal/mol*K) = 2.40
G298 (kcal/mol) = 8.27
! Template reaction: Surface_Migration ! Flux pairs: CO[Pt](164), OC[Pt](165); ! Average of [Average of [From training reaction 1 used for *nC4 + From training reaction 2 used for *nC6 + From training reaction 3 used for *nC8]] ! Estimated using an average for rate rule [Adsorbate1] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Migration CO[Pt](164)<=>OC[Pt](165) 7.500000e+12 0.000 14.465
937. HOX(23) + OC[Pt](165) O.[Pt](111) + CH2OX(152) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.9+17.2+17.3+17.4
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(5.62815,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [O-H;OH] Euclidian distance = 0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = 1.35
S298 (cal/mol*K) = 35.55
G298 (kcal/mol) = -9.25
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: OC[Pt](165), CH2OX(152); HOX(23), O.[Pt](111); ! Exact match found for rate rule [O-H;OH] ! Euclidian distance = 0 ! family: Surface_Abstraction_Beta_double_vdW HOX(23)+OC[Pt](165)<=>O.[Pt](111)+CH2OX(152) 3.200000e+21 0.000 1.345
941. HX(19) + CH2OX(152) site(18) + OC[Pt](165) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+15.4+16.8+17.4
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(0.82,'eV/molecule'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 31 CH2O_2* + H* <=> CH2OH* + X_5 in Surface_Addition_Single_vdW/training This reaction matched rate rule [2R-C=O;H*] family: Surface_Addition_Single_vdW metal: None""")
H298 (kcal/mol) = 3.49
S298 (cal/mol*K) = -18.92
G298 (kcal/mol) = 9.13
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HX(19), OC[Pt](165); CH2OX(152), OC[Pt](165); ! Matched reaction 31 CH2O_2* + H* <=> CH2OH* + X_5 in Surface_Addition_Single_vdW/training ! This reaction matched rate rule [2R-C=O;H*] ! family: Surface_Addition_Single_vdW ! metal: None HX(19)+CH2OX(152)<=>site(18)+OC[Pt](165) 3.234000e+23 0.000 18.910
946. CH2OX(152) + C[Pt](52) CH2X(151) + OC[Pt](165) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.5+14.6+15.3+15.7
SurfaceArrhenius(A=(5.442e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Average of [Average of [From training reaction 43 used for O=C;*C-H]] Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 3.66
S298 (cal/mol*K) = -22.27
G298 (kcal/mol) = 10.30
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH2OX(152), OC[Pt](165); C[Pt](52), CH2X(151); ! Average of [Average of [From training reaction 43 used for O=C;*C-H]] ! Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX(152)+C[Pt](52)<=>CH2X(151)+OC[Pt](165) 5.442000e+20 0.000 9.685
951. HOX(23) + CH2OX(152) OX(20) + OC[Pt](165) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [Average of [Average of [From training reaction 43 used for O=C;*C-H]] + Average of [Average of [From training reaction 43 used for O=C;*C-H] + Average of [From training reaction 43 used for O=C;*C-H]]] + Average of [Average of [Average of [From training reaction 43 used for O=C;*C-H] + Average of [From training reaction 43 used for O=C;*C-H]] + Average of [Average of [From training reaction 43 used for O=C;*C-H]]]] Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -3.89
S298 (cal/mol*K) = -20.40
G298 (kcal/mol) = 2.19
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH2OX(152), OC[Pt](165); HOX(23), OX(20); ! Average of [Average of [Average of [Average of [From training reaction 43 used for O=C;*C-H]] + Average of [Average of [From training reaction 43 used ! for O=C;*C-H] + Average of [From training reaction 43 used for O=C;*C-H]]] + Average of [Average of [Average of [From training reaction 43 used for ! O=C;*C-H] + Average of [From training reaction 43 used for O=C;*C-H]] + Average of [Average of [From training reaction 43 used for O=C;*C-H]]]] ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW HOX(23)+CH2OX(152)<=>OX(20)+OC[Pt](165) 1.814000e+20 0.000 9.685
952. C[Pt](52) + OC[Pt](165) CH2OX(152) + C.[Pt](53) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+12.7+14.3+15.1
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(91.8342,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] Euclidian distance = 1.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = -5.01
S298 (cal/mol*K) = 47.96
G298 (kcal/mol) = -19.31
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: OC[Pt](165), CH2OX(152); C[Pt](52), C.[Pt](53); ! Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta_double_vdW C[Pt](52)+OC[Pt](165)<=>CH2OX(152)+C.[Pt](53) 3.200000e+21 0.000 21.949
965. CH2X(151) + CH2OX(152) CHX(25) + OC[Pt](165) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [Average of [From training reaction 43 used for O=C;*C-H] + Average of [From training reaction 43 used for O=C;*C-H]] + Average of [Average of [From training reaction 43 used for O=C;*C-H]]] Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -6.15
S298 (cal/mol*K) = -19.87
G298 (kcal/mol) = -0.23
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH2OX(152), OC[Pt](165); CH2X(151), CHX(25); ! Average of [Average of [Average of [From training reaction 43 used for O=C;*C-H] + Average of [From training reaction 43 used for O=C;*C-H]] + Average ! of [Average of [From training reaction 43 used for O=C;*C-H]]] ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CH2X(151)+CH2OX(152)<=>CHX(25)+OC[Pt](165) 3.628000e+20 0.000 9.685
969. CHX(25) + CH2OX(152) CX(22) + OC[Pt](165) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.1+12.7+13.9+14.5
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(68.6179,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [Average of [From training reaction 43 used for O=C;*C-H] + Average of [From training reaction 43 used for O=C;*C-H]] + Average of [Average of [From training reaction 43 used for O=C;*C-H]]] Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 16.40
S298 (cal/mol*K) = -18.74
G298 (kcal/mol) = 21.98
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH2OX(152), OC[Pt](165); CHX(25), CX(22); ! Average of [Average of [Average of [From training reaction 43 used for O=C;*C-H] + Average of [From training reaction 43 used for O=C;*C-H]] + Average ! of [Average of [From training reaction 43 used for O=C;*C-H]]] ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CHX(25)+CH2OX(152)<=>CX(22)+OC[Pt](165) 1.814000e+20 0.000 16.400
974. CH2OX(152) + C2H4X(183) OC[Pt](165) + CC#[Pt](226) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [Average of [From training reaction 43 used for O=C;*C-H] + Average of [From training reaction 43 used for O=C;*C-H]] + Average of [Average of [From training reaction 43 used for O=C;*C-H]]] Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -17.77
S298 (cal/mol*K) = -20.09
G298 (kcal/mol) = -11.78
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: C2H4X(183), CC#[Pt](226); CH2OX(152), OC[Pt](165); ! Average of [Average of [Average of [From training reaction 43 used for O=C;*C-H] + Average of [From training reaction 43 used for O=C;*C-H]] + Average ! of [Average of [From training reaction 43 used for O=C;*C-H]]] ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX(152)+C2H4X(183)<=>OC[Pt](165)+CC#[Pt](226) 1.814000e+20 0.000 9.685
1008. CXHO(26) + OC[Pt](165) CH2OX(152) + CH2OX(152) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+10.5+12.8+14.0
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(134.342,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] Euclidian distance = 1.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = 9.93
S298 (cal/mol*K) = 41.51
G298 (kcal/mol) = -2.44
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: OC[Pt](165), CH2OX(152); CXHO(26), CH2OX(152); ! Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta_double_vdW CXHO(26)+OC[Pt](165)<=>CH2OX(152)+CH2OX(152) 3.200000e+21 0.000 32.108
1027. HX(19) + [Pt]CO[Pt](150) site(18) + site(18) + OC[Pt](165) Surface_Dissociation_to_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+15.4+15.9+16.2
SurfaceArrhenius(A=(4.857e+16,'m^2/(mol*s)'), n=0.063, Ea=(28353.5,'J/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 3 H2CO_2X + H_X <=> H2COH_X + Pt_5 + Pt_6 in Surface_Dissociation_to_Bidentate/training This reaction matched rate rule [Combined;VacantSite1;VacantSite2] family: Surface_Dissociation_to_Bidentate metal: None""")
H298 (kcal/mol) = 6.36
S298 (cal/mol*K) = 8.22
G298 (kcal/mol) = 3.91
! Template reaction: Surface_Dissociation_to_Bidentate ! Flux pairs: [Pt]CO[Pt](150), OC[Pt](165); HX(19), site(18); HX(19), site(18); ! Matched reaction 3 H2CO_2X + H_X <=> H2COH_X + Pt_5 + Pt_6 in Surface_Dissociation_to_Bidentate/training ! This reaction matched rate rule [Combined;VacantSite1;VacantSite2] ! family: Surface_Dissociation_to_Bidentate ! metal: None HX(19)+[Pt]CO[Pt](150)<=>site(18)+site(18)+OC[Pt](165) 4.857000e+20 0.063 6.777
1098. CH2OX(152) + [Pt]CO[Pt](150) CHOX2(223) + OC[Pt](165) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Average of [Average of [From training reaction 43 used for O=C;*C-H]] Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -24.07
S298 (cal/mol*K) = -16.33
G298 (kcal/mol) = -19.20
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: [Pt]CO[Pt](150), OC[Pt](165); CH2OX(152), CHOX2(223); ! Average of [Average of [From training reaction 43 used for O=C;*C-H]] ! Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX(152)+[Pt]CO[Pt](150)<=>CHOX2(223)+OC[Pt](165) 3.628000e+20 0.000 9.685
1188. CH2OX(152) + CC[Pt](128) OC[Pt](165) + C2H4X(183) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Average of [Average of [From training reaction 43 used for O=C;*C-H]] Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 2.59
S298 (cal/mol*K) = -25.72
G298 (kcal/mol) = 10.25
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CC[Pt](128), C2H4X(183); CH2OX(152), OC[Pt](165); ! Average of [Average of [From training reaction 43 used for O=C;*C-H]] ! Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX(152)+CC[Pt](128)<=>OC[Pt](165)+C2H4X(183) 3.628000e+20 0.000 9.685
1362. CXHO(26) + CH2OX(152) OCX(21) + OC[Pt](165) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Average of [Average of [From training reaction 43 used for O=C;*C-H]] Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -24.33
S298 (cal/mol*K) = -17.16
G298 (kcal/mol) = -19.21
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH2OX(152), OC[Pt](165); CXHO(26), OCX(21); ! Average of [Average of [From training reaction 43 used for O=C;*C-H]] ! Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CXHO(26)+CH2OX(152)<=>OCX(21)+OC[Pt](165) 1.814000e+20 0.000 9.685
1490. CH2OX(152) + C2H3X2(224) OC[Pt](165) + C2H2X2(225) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Average of [Average of [From training reaction 43 used for O=C;*C-H]] Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 0.41
S298 (cal/mol*K) = -14.11
G298 (kcal/mol) = 4.62
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: C2H3X2(224), C2H2X2(225); CH2OX(152), OC[Pt](165); ! Average of [Average of [From training reaction 43 used for O=C;*C-H]] ! Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX(152)+C2H3X2(224)<=>OC[Pt](165)+C2H2X2(225) 3.628000e+20 0.000 9.685
1604. CH2OX(152) + C3H4X2(460) OC[Pt](165) + C3H3X2(483) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [Average of [From training reaction 43 used for O=C;*C-H] + Average of [From training reaction 43 used for O=C;*C-H]] + Average of [Average of [From training reaction 43 used for O=C;*C-H]]] Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -4.05
S298 (cal/mol*K) = -15.21
G298 (kcal/mol) = 0.49
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: C3H4X2(460), C3H3X2(483); CH2OX(152), OC[Pt](165); ! Average of [Average of [Average of [From training reaction 43 used for O=C;*C-H] + Average of [From training reaction 43 used for O=C;*C-H]] + Average ! of [Average of [From training reaction 43 used for O=C;*C-H]]] ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX(152)+C3H4X2(460)<=>OC[Pt](165)+C3H3X2(483) 3.628000e+20 0.000 9.685
1957. CH2OX(152) + C3H2X2(504) OC[Pt](165) + C3HX2(578) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Average of [Average of [From training reaction 43 used for O=C;*C-H]] Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 8.81
S298 (cal/mol*K) = -31.45
G298 (kcal/mol) = 18.18
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: C3H2X2(504), C3HX2(578); CH2OX(152), OC[Pt](165); ! Average of [Average of [From training reaction 43 used for O=C;*C-H]] ! Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX(152)+C3H2X2(504)<=>OC[Pt](165)+C3HX2(578) 1.814000e+20 0.000 9.685 DUPLICATE
2334. CH2OX(152) + C2H3OX2(349) OC[Pt](165) + C2H2OX2(514) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [Average of [From training reaction 43 used for O=C;*C-H] + Average of [From training reaction 43 used for O=C;*C-H]] + Average of [Average of [From training reaction 43 used for O=C;*C-H]]] Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -11.87
S298 (cal/mol*K) = -14.50
G298 (kcal/mol) = -7.55
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: C2H3OX2(349), C2H2OX2(514); CH2OX(152), OC[Pt](165); ! Average of [Average of [Average of [From training reaction 43 used for O=C;*C-H] + Average of [From training reaction 43 used for O=C;*C-H]] + Average ! of [Average of [From training reaction 43 used for O=C;*C-H]]] ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX(152)+C2H3OX2(349)<=>OC[Pt](165)+C2H2OX2(514) 1.814000e+20 0.000 9.685
2685. CHOX2(223) + OC[Pt](165) CH2X(151) + CH2O2X2(409) 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=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [Average of [From training reaction 24 used for C=*;*OH]] Estimated using template [C=*;Donating] for rate rule [C=*;*-C-OH] Euclidian distance = 4.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -209.35 kJ/mol""")
H298 (kcal/mol) = -51.28
S298 (cal/mol*K) = -4.17
G298 (kcal/mol) = -50.03
! Template reaction: Surface_Abstraction ! Flux pairs: CHOX2(223), CH2O2X2(409); OC[Pt](165), CH2X(151); ! Average of [Average of [From training reaction 24 used for C=*;*OH]] ! Estimated using template [C=*;Donating] for rate rule [C=*;*-C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -209.35 kJ/mol CHOX2(223)+OC[Pt](165)<=>CH2X(151)+CH2O2X2(409) 1.390000e+21 0.101 4.541
2821. O.[Pt](111) + CH2OX(221) HOX(23) + OC[Pt](165) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+7.2+9.3+10.3
SurfaceArrhenius(A=(4.40672e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 40 used for O-R;*=C=R] Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -1.78
S298 (cal/mol*K) = -20.54
G298 (kcal/mol) = 4.34
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2OX(221), OC[Pt](165); O.[Pt](111), HOX(23); ! Average of [From training reaction 40 used for O-R;*=C=R] ! Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O.[Pt](111)+CH2OX(221)<=>HOX(23)+OC[Pt](165) 4.406719e+16 0.210 27.823
2824. site(18) + OC[Pt](165) HX(19) + CH2OX(221) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.9+17.9+17.9+17.9
SurfaceArrhenius(A=(7.42e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 48 used for C-H;VacantSite Exact match found for rate rule [C-H;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation""")
H298 (kcal/mol) = -3.06
S298 (cal/mol*K) = 3.91
G298 (kcal/mol) = -4.22
! Template reaction: Surface_Dissociation ! Flux pairs: OC[Pt](165), HX(19); OC[Pt](165), CH2OX(221); ! From training reaction 48 used for C-H;VacantSite ! Exact match found for rate rule [C-H;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation site(18)+OC[Pt](165)<=>HX(19)+CH2OX(221) 7.420000e+21 0.000 0.000
2825. CH2X(151) + OC[Pt](165) CH2OX(221) + C[Pt](52) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.8+17.3+17.5+17.6
SurfaceArrhenius(A=(4.28216e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -22.57 kJ/mol""")
H298 (kcal/mol) = -3.23
S298 (cal/mol*K) = 7.26
G298 (kcal/mol) = -5.39
! Template reaction: Surface_Abstraction ! Flux pairs: CH2X(151), C[Pt](52); OC[Pt](165), CH2OX(221); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -22.57 kJ/mol CH2X(151)+OC[Pt](165)<=>CH2OX(221)+C[Pt](52) 4.282158e+21 0.051 2.271
2829. OX(20) + OC[Pt](165) HOX(23) + CH2OX(221) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.9+16.9+17.2+17.3
SurfaceArrhenius(A=(6.596e+17,'m^2/(mol*s)'), n=0, Ea=(18.5554,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 39 used for O;*-C-H Exact match found for rate rule [O;*-C-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 explicit rate rules, but this direction has a rule with a lower rank (1 vs 3). dGrxn(298 K) = 11.35 kJ/mol Ea raised from 0.0 to 18.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 4.32
S298 (cal/mol*K) = 5.40
G298 (kcal/mol) = 2.71
! Template reaction: Surface_Abstraction ! Flux pairs: OX(20), HOX(23); OC[Pt](165), CH2OX(221); ! From training reaction 39 used for O;*-C-H ! Exact match found for rate rule [O;*-C-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 explicit rate rules, but this direction has a rule with a lower rank (1 vs 3). ! dGrxn(298 K) = 11.35 kJ/mol ! Ea raised from 0.0 to 18.6 kJ/mol to match endothermicity of reaction. OX(20)+OC[Pt](165)<=>HOX(23)+CH2OX(221) 6.596000e+21 0.000 4.435
2833. CH2OX(221) + C.[Pt](53) C[Pt](52) + OC[Pt](165) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+7.5+9.6+10.6
SurfaceArrhenius(A=(8.81344e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 4.58
S298 (cal/mol*K) = -32.96
G298 (kcal/mol) = 14.40
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2OX(221), OC[Pt](165); C.[Pt](53), C[Pt](52); ! Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW CH2OX(221)+C.[Pt](53)<=>C[Pt](52)+OC[Pt](165) 8.813437e+16 0.210 27.823
2848. CH2X(151) + CH2OX(221) CHX(25) + OC[Pt](165) 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=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [Average of [From training reaction 24 used for C=*;*OH]] Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] Euclidian distance = 4.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -21.48 kJ/mol""")
H298 (kcal/mol) = -6.58
S298 (cal/mol*K) = -4.87
G298 (kcal/mol) = -5.13
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX(221), CHX(25); CH2X(151), OC[Pt](165); ! Average of [Average of [From training reaction 24 used for C=*;*OH]] ! Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -21.48 kJ/mol CH2X(151)+CH2OX(221)<=>CHX(25)+OC[Pt](165) 1.390000e+21 0.101 4.541 DUPLICATE
2850. CH2X(151) + CH2OX(221) CHX(25) + OC[Pt](165) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 24 used for C=*;*OH] Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -21.48 kJ/mol""")
H298 (kcal/mol) = -6.58
S298 (cal/mol*K) = -4.87
G298 (kcal/mol) = -5.13
! Template reaction: Surface_Abstraction ! Flux pairs: CH2X(151), CHX(25); CH2OX(221), OC[Pt](165); ! Average of [From training reaction 24 used for C=*;*OH] ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -21.48 kJ/mol CH2X(151)+CH2OX(221)<=>CHX(25)+OC[Pt](165) 2.780000e+21 0.101 4.541 DUPLICATE
2855. CX(22) + OC[Pt](165) CHX(25) + CH2OX(221) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.1+14.2+15.2+15.7
SurfaceArrhenius(A=(5.66185e+17,'m^2/(mol*s)'), n=-0.156, Ea=(59.45,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 28 used for C$*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C$*;*R-H] for rate rule [C$*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -71.46 kJ/mol""")
H298 (kcal/mol) = -15.97
S298 (cal/mol*K) = 3.73
G298 (kcal/mol) = -17.08
! Template reaction: Surface_Abstraction ! Flux pairs: CX(22), CHX(25); OC[Pt](165), CH2OX(221); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 28 used for C$*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C$*;*R-H] for rate rule [C$*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -71.46 kJ/mol CX(22)+OC[Pt](165)<=>CHX(25)+CH2OX(221) 5.661851e+21 -0.156 14.209
2860. CH2OX(221) + C2H4X(183) OC[Pt](165) + CC#[Pt](226) 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=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 24 used for C=*;*OH] Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -69.80 kJ/mol""")
H298 (kcal/mol) = -18.20
S298 (cal/mol*K) = -5.09
G298 (kcal/mol) = -16.68
! Template reaction: Surface_Abstraction ! Flux pairs: C2H4X(183), CC#[Pt](226); CH2OX(221), OC[Pt](165); ! Average of [From training reaction 24 used for C=*;*OH] ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -69.80 kJ/mol CH2OX(221)+C2H4X(183)<=>OC[Pt](165)+CC#[Pt](226) 1.390000e+21 0.101 4.541
2891. CH2OX(152) + OC[Pt](165) CH2OX(221) + CO[Pt](164) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 43 used for O=C;*C-H Exact match found for rate rule [O=C;*C-H] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -8.55
S298 (cal/mol*K) = -17.40
G298 (kcal/mol) = -3.36
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: OC[Pt](165), CO[Pt](164); CH2OX(152), CH2OX(221); ! From training reaction 43 used for O=C;*C-H ! Exact match found for rate rule [O=C;*C-H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX(152)+OC[Pt](165)<=>CH2OX(221)+CO[Pt](164) 3.628000e+20 0.000 9.685
2893. CH2OX(152) + CH2OX(221) CXHO(26) + OC[Pt](165) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+7.2+9.3+10.3
SurfaceArrhenius(A=(4.40672e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -10.36
S298 (cal/mol*K) = -26.51
G298 (kcal/mol) = -2.46
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2OX(221), OC[Pt](165); CH2OX(152), CXHO(26); ! Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2OX(152)+CH2OX(221)<=>CXHO(26)+OC[Pt](165) 4.406719e+16 0.210 27.823
2898. CH2OX(152) + CH2OX(221) OC#[Pt](208) + OC[Pt](165) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [Average of [From training reaction 43 used for O=C;*C-H] + Average of [From training reaction 43 used for O=C;*C-H]] + Average of [Average of [From training reaction 43 used for O=C;*C-H]]] Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -15.16
S298 (cal/mol*K) = -26.89
G298 (kcal/mol) = -7.15
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH2OX(221), OC[Pt](165); CH2OX(152), OC#[Pt](208); ! Average of [Average of [Average of [From training reaction 43 used for O=C;*C-H] + Average of [From training reaction 43 used for O=C;*C-H]] + Average ! of [Average of [From training reaction 43 used for O=C;*C-H]]] ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX(152)+CH2OX(221)<=>OC#[Pt](208)+OC[Pt](165) 1.814000e+20 0.000 9.685
2900. CH2OX(221) + [Pt]CO[Pt](150) CHOX2(223) + OC[Pt](165) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.8+17.3+17.5+17.6
SurfaceArrhenius(A=(4.28216e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -100.86 kJ/mol""")
H298 (kcal/mol) = -24.50
S298 (cal/mol*K) = -1.32
G298 (kcal/mol) = -24.11
! Template reaction: Surface_Abstraction ! Flux pairs: [Pt]CO[Pt](150), CHOX2(223); CH2OX(221), OC[Pt](165); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -100.86 kJ/mol CH2OX(221)+[Pt]CO[Pt](150)<=>CHOX2(223)+OC[Pt](165) 4.282158e+21 0.051 2.271
2904. OC[Pt](165) + C2H4X(183) CH2OX(221) + CC[Pt](128) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.8+17.3+17.5+17.6
SurfaceArrhenius(A=(4.28216e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -22.37 kJ/mol""")
H298 (kcal/mol) = -2.15
S298 (cal/mol*K) = 10.71
G298 (kcal/mol) = -5.35
! Template reaction: Surface_Abstraction ! Flux pairs: C2H4X(183), CC[Pt](128); OC[Pt](165), CH2OX(221); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -22.37 kJ/mol OC[Pt](165)+C2H4X(183)<=>CH2OX(221)+CC[Pt](128) 4.282158e+21 0.051 2.271
2916. CXHO(26) + CH2OX(221) OCX(21) + OC[Pt](165) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.5+17.0+17.2+17.2
SurfaceArrhenius(A=(2.14108e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -100.91 kJ/mol""")
H298 (kcal/mol) = -24.76
S298 (cal/mol*K) = -2.16
G298 (kcal/mol) = -24.12
! Template reaction: Surface_Abstraction ! Flux pairs: CXHO(26), OCX(21); CH2OX(221), OC[Pt](165); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -100.91 kJ/mol CXHO(26)+CH2OX(221)<=>OCX(21)+OC[Pt](165) 2.141079e+21 0.051 2.271
2923. CH2OX(221) + C2H3X2(224) OC[Pt](165) + C2H2X2(225) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.8+17.3+17.5+17.6
SurfaceArrhenius(A=(4.28216e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -1.19 kJ/mol""")
H298 (kcal/mol) = -0.02
S298 (cal/mol*K) = 0.89
G298 (kcal/mol) = -0.28
! Template reaction: Surface_Abstraction ! Flux pairs: C2H3X2(224), C2H2X2(225); CH2OX(221), OC[Pt](165); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -1.19 kJ/mol CH2OX(221)+C2H3X2(224)<=>OC[Pt](165)+C2H2X2(225) 4.282158e+21 0.051 2.271
2932. CH2OX(221) + C3H4X2(460) OC[Pt](165) + C3H3X2(483) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 24 used for C=*;*OH] Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -18.49 kJ/mol""")
H298 (kcal/mol) = -4.48
S298 (cal/mol*K) = -0.21
G298 (kcal/mol) = -4.42
! Template reaction: Surface_Abstraction ! Flux pairs: C3H4X2(460), C3H3X2(483); CH2OX(221), OC[Pt](165); ! Average of [From training reaction 24 used for C=*;*OH] ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -18.49 kJ/mol CH2OX(221)+C3H4X2(460)<=>OC[Pt](165)+C3H3X2(483) 2.780000e+21 0.101 4.541
2945. CH2OX(221) + C3H3X2(483) OC[Pt](165) + C3H2X2(504) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+16.9+17.2+17.4
SurfaceArrhenius(A=(6.4e+17,'m^2/(mol*s)'), n=0, Ea=(17.0855,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -28.53
S298 (cal/mol*K) = 1.03
G298 (kcal/mol) = -28.84
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: C3H3X2(483), C3H2X2(504); CH2OX(221), OC[Pt](165); ! Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Beta CH2OX(221)+C3H3X2(483)<=>OC[Pt](165)+C3H2X2(504) 6.400000e+21 0.000 4.084
2952. OC[Pt](165) + C3HX2(578) CH2OX(221) + C3H2X2(504) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.8+17.3+17.5+17.6
SurfaceArrhenius(A=(4.28216e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -55.53 kJ/mol""")
H298 (kcal/mol) = -8.37
S298 (cal/mol*K) = 16.44
G298 (kcal/mol) = -13.27
! Template reaction: Surface_Abstraction ! Flux pairs: C3HX2(578), C3H2X2(504); OC[Pt](165), CH2OX(221); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -55.53 kJ/mol OC[Pt](165)+C3HX2(578)<=>CH2OX(221)+C3H2X2(504) 4.282158e+21 0.051 2.271 DUPLICATE
2969. CH2OX(221) + C2H3OX2(349) OC[Pt](165) + C2H2OX2(514) 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=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 24 used for C=*;*OH] Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -52.10 kJ/mol""")
H298 (kcal/mol) = -12.30
S298 (cal/mol*K) = 0.50
G298 (kcal/mol) = -12.45
! Template reaction: Surface_Abstraction ! Flux pairs: C2H3OX2(349), C2H2OX2(514); CH2OX(221), OC[Pt](165); ! Average of [From training reaction 24 used for C=*;*OH] ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -52.10 kJ/mol CH2OX(221)+C2H3OX2(349)<=>OC[Pt](165)+C2H2OX2(514) 1.390000e+21 0.101 4.541
2991. CH2OX(221) + CH2OX(221) OC#[Pt](208) + OC[Pt](165) 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=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 24 used for C=*;*OH] Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -50.44 kJ/mol""")
H298 (kcal/mol) = -15.60
S298 (cal/mol*K) = -11.88
G298 (kcal/mol) = -12.06
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX(221), OC#[Pt](208); CH2OX(221), OC[Pt](165); ! Average of [From training reaction 24 used for C=*;*OH] ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -50.44 kJ/mol CH2OX(221)+CH2OX(221)<=>OC#[Pt](208)+OC[Pt](165) 1.390000e+21 0.101 4.541
2992. CH2OX(221) + CH2OX(221) CXHO(26) + OC[Pt](165) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.4+13.0+14.5+15.2
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(86.8525,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] Euclidian distance = 1.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -10.79
S298 (cal/mol*K) = -11.50
G298 (kcal/mol) = -7.36
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: CH2OX(221), OC[Pt](165); CH2OX(221), CXHO(26); ! Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta CH2OX(221)+CH2OX(221)<=>CXHO(26)+OC[Pt](165) 3.200000e+21 0.000 20.758
3011. CX(22) + OC[Pt](165) OC#[Pt](208) + CH2X(151) 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=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [Average of [From training reaction 28 used for C$*;*OH]] Estimated using template [C$*;Donating] for rate rule [C$*;*-C-OH] Euclidian distance = 4.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -100.42 kJ/mol""")
H298 (kcal/mol) = -24.98
S298 (cal/mol*K) = -3.28
G298 (kcal/mol) = -24.00
! Template reaction: Surface_Abstraction ! Flux pairs: CX(22), OC#[Pt](208); OC[Pt](165), CH2X(151); ! Average of [Average of [From training reaction 28 used for C$*;*OH]] ! Estimated using template [C$*;Donating] for rate rule [C$*;*-C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -100.42 kJ/mol CX(22)+OC[Pt](165)<=>OC#[Pt](208)+CH2X(151) 2.430000e+21 -0.312 28.418
3108. OC#[Pt](208) + CH2OX(221) OCX(21) + OC[Pt](165) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.2+14.9+15.7+16.2
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(50.8028,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] Euclidian distance = 1.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -19.96
S298 (cal/mol*K) = -1.78
G298 (kcal/mol) = -19.43
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: CH2OX(221), OC[Pt](165); OC#[Pt](208), OCX(21); ! Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta OC#[Pt](208)+CH2OX(221)<=>OCX(21)+OC[Pt](165) 3.200000e+21 0.000 12.142
3214. CH2X(151) + CH2OX(221) CHX(25) + OC[Pt](165) 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=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [Average of [From training reaction 24 used for C=*;*OH]] Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] Euclidian distance = 4.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -21.48 kJ/mol""")
H298 (kcal/mol) = -6.58
S298 (cal/mol*K) = -4.87
G298 (kcal/mol) = -5.13
! Template reaction: Surface_Abstraction ! Flux pairs: CH2X(151), OC[Pt](165); CH2OX(221), CHX(25); ! Average of [Average of [From training reaction 24 used for C=*;*OH]] ! Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -21.48 kJ/mol CH2X(151)+CH2OX(221)<=>CHX(25)+OC[Pt](165) 1.390000e+21 0.101 4.541 DUPLICATE
3215. CH2X(151) + CH2OX(221) CHX(25) + OC[Pt](165) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 24 used for C=*;*OH] Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -21.48 kJ/mol""")
H298 (kcal/mol) = -6.58
S298 (cal/mol*K) = -4.87
G298 (kcal/mol) = -5.13
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX(221), OC[Pt](165); CH2X(151), CHX(25); ! Average of [From training reaction 24 used for C=*;*OH] ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -21.48 kJ/mol CH2X(151)+CH2OX(221)<=>CHX(25)+OC[Pt](165) 2.780000e+21 0.101 4.541 DUPLICATE
3256. CH2OX(152) + OC[Pt](165) CH2OX(221) + OC[Pt](165) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Average of [Average of [From training reaction 43 used for O=C;*C-H]] Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 0.43
S298 (cal/mol*K) = -15.01
G298 (kcal/mol) = 4.90
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: OC[Pt](165), OC[Pt](165); CH2OX(152), CH2OX(221); ! Average of [Average of [From training reaction 43 used for O=C;*C-H]] ! Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX(152)+OC[Pt](165)<=>CH2OX(221)+OC[Pt](165) 3.628000e+20 0.000 9.685
3300. OC[Pt](165) + C3HX2(578) CH2OX(221) + C3H2X2(504) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.3+17.4+17.8+18.0
SurfaceArrhenius(A=(2.40925e+18,'m^2/(mol*s)'), n=0.0505, Ea=(21.2,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 26 used for C#*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C#*;*R-H] for rate rule [C#*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -55.53 kJ/mol""")
H298 (kcal/mol) = -8.37
S298 (cal/mol*K) = 16.44
G298 (kcal/mol) = -13.27
! Template reaction: Surface_Abstraction ! Flux pairs: OC[Pt](165), CH2OX(221); C3HX2(578), C3H2X2(504); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 26 used for C#*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C#*;*R-H] for rate rule [C#*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -55.53 kJ/mol OC[Pt](165)+C3HX2(578)<=>CH2OX(221)+C3H2X2(504) 2.409249e+22 0.051 5.067 DUPLICATE
3302. OC[Pt](165) + C3HX2(578) CH2OX(221) + C3H2X2(504) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.8+17.3+17.5+17.6
SurfaceArrhenius(A=(4.28216e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -55.53 kJ/mol""")
H298 (kcal/mol) = -8.37
S298 (cal/mol*K) = 16.44
G298 (kcal/mol) = -13.27
! Template reaction: Surface_Abstraction ! Flux pairs: OC[Pt](165), CH2OX(221); C3HX2(578), C3H2X2(504); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -55.53 kJ/mol OC[Pt](165)+C3HX2(578)<=>CH2OX(221)+C3H2X2(504) 4.282158e+21 0.051 2.271 DUPLICATE
3305. CH2OX(152) + C3H2X2(504) OC[Pt](165) + C3HX2(578) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [Average of [From training reaction 43 used for O=C;*C-H] + Average of [From training reaction 43 used for O=C;*C-H]] + Average of [Average of [From training reaction 43 used for O=C;*C-H]]] Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 8.81
S298 (cal/mol*K) = -31.45
G298 (kcal/mol) = 18.18
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: C3H2X2(504), C3HX2(578); CH2OX(152), OC[Pt](165); ! Average of [Average of [Average of [From training reaction 43 used for O=C;*C-H] + Average of [From training reaction 43 used for O=C;*C-H]] + Average ! of [Average of [From training reaction 43 used for O=C;*C-H]]] ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX(152)+C3H2X2(504)<=>OC[Pt](165)+C3HX2(578) 1.814000e+20 0.000 9.685 DUPLICATE
3306. CH2OX(152) + C3H2X2(504) OC[Pt](165) + C3HX2(578) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Average of [Average of [From training reaction 43 used for O=C;*C-H]] Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 8.81
S298 (cal/mol*K) = -31.45
G298 (kcal/mol) = 18.18
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: C3H2X2(504), C3HX2(578); CH2OX(152), OC[Pt](165); ! Average of [Average of [From training reaction 43 used for O=C;*C-H]] ! Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX(152)+C3H2X2(504)<=>OC[Pt](165)+C3HX2(578) 1.814000e+20 0.000 9.685 DUPLICATE
1033. OX(20) + C2H2OX2(367) OCX(21) + [Pt]CO[Pt](150) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.6+3.4+8.1+10.5
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(269.116,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [Combined;O] Euclidian distance = 1.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = 35.55
S298 (cal/mol*K) = 47.91
G298 (kcal/mol) = 21.27
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: C2H2OX2(367), [Pt]CO[Pt](150); OX(20), OCX(21); ! Estimated using template [Combined;Adsorbate1] for rate rule [Combined;O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta OX(20)+C2H2OX2(367)<=>OCX(21)+[Pt]CO[Pt](150) 3.200000e+21 0.000 64.320
2440. C2H2OX2(514) C2H2OX2(367) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+9.2+10.3+10.8
SurfaceArrhenius(A=(2.5e+12,'s^-1'), n=0, Ea=(60.5233,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 1 used for *nC4 + From training reaction 2 used for *nC6 + From training reaction 3 used for *nC8]] Estimated using an average for rate rule [Adsorbate1] Euclidian distance = 0 family: Surface_Migration""")
H298 (kcal/mol) = -33.12
S298 (cal/mol*K) = -66.40
G298 (kcal/mol) = -13.33
! Template reaction: Surface_Migration ! Flux pairs: C2H2OX2(514), C2H2OX2(367); ! Average of [Average of [From training reaction 1 used for *nC4 + From training reaction 2 used for *nC6 + From training reaction 3 used for *nC8]] ! Estimated using an average for rate rule [Adsorbate1] ! Euclidian distance = 0 ! family: Surface_Migration C2H2OX2(514)<=>C2H2OX2(367) 2.500000e+12 0.000 14.465
3134. site(18) + C2H2OX2(367) CX(22) + [Pt]CO[Pt](150) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.6+3.9+9.1+11.7
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(298.861,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 4 used for C-OH;VacantSite] Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 294.2 to 298.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 70.31
S298 (cal/mol*K) = 43.10
G298 (kcal/mol) = 57.47
! Template reaction: Surface_Dissociation ! Flux pairs: C2H2OX2(367), [Pt]CO[Pt](150); C2H2OX2(367), CX(22); ! Average of [From training reaction 4 used for C-OH;VacantSite] ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 294.2 to 298.9 kJ/mol to match endothermicity of reaction. site(18)+C2H2OX2(367)<=>CX(22)+[Pt]CO[Pt](150) 1.460000e+24 -0.213 71.430
194. site(18) + H2(5) [H][H].[Pt](112) Surface_Adsorption_vdW
T/[K] 500100015002000
Sticking Coefficient +0.01+0.01+0.01+0.01
StickingCoefficient(A=0.008, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 11 used for Adsorbate;VacantSite Estimated using template [Adsorbate;VacantSite] for rate rule [H2;VacantSite] Euclidian distance = 2.0 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), [H][H].[Pt](112); H2(5), [H][H].[Pt](112); ! From training reaction 11 used for Adsorbate;VacantSite ! Estimated using template [Adsorbate;VacantSite] for rate rule [H2;VacantSite] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_vdW site(18)+H2(5)<=>[H][H].[Pt](112) 8.000e-03 0.000 0.000 STICK
460. HOX(23) + [H][H].[Pt](112) HX(19) + O.[Pt](111) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [H-H;*O-H] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -60.89 kJ/mol Ea raised from -34.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -16.30
S298 (cal/mol*K) = -5.88
G298 (kcal/mol) = -14.55
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: HOX(23), O.[Pt](111); [H][H].[Pt](112), HX(19); ! Estimated using template [Donating;Abstracting] for rate rule [H-H;*O-H] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -60.89 kJ/mol ! Ea raised from -34.1 to 0.0 kJ/mol. HOX(23)+[H][H].[Pt](112)<=>HX(19)+O.[Pt](111) 2.000000e+17 0.000 0.000
471. [H][H].[Pt](112) + CH2X(151) HX(19) + C[Pt](52) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+7.2+9.3+10.3
SurfaceArrhenius(A=(4.40672e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] Estimated using template [AdsorbateVdW;*=C] for rate rule [H-H;*=C-2R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -21.31
S298 (cal/mol*K) = -19.16
G298 (kcal/mol) = -15.60
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2X(151), C[Pt](52); [H][H].[Pt](112), HX(19); ! Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] ! Estimated using template [AdsorbateVdW;*=C] for rate rule [H-H;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW [H][H].[Pt](112)+CH2X(151)<=>HX(19)+C[Pt](52) 4.406719e+16 0.210 27.823
484. OX(20) + [H][H].[Pt](112) HX(19) + HOX(23) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+12.0+14.7+16.0
SurfaceArrhenius(A=(4.78261e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Average of [From training reaction 34 used for O-R;*=O + From training reaction 21 used for C-R;*=O] Estimated using template [AdsorbateVdW;*=O] for rate rule [H-H;*=O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -13.76
S298 (cal/mol*K) = -21.02
G298 (kcal/mol) = -7.50
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: OX(20), HOX(23); [H][H].[Pt](112), HX(19); ! Average of [From training reaction 34 used for O-R;*=O + From training reaction 21 used for C-R;*=O] ! Estimated using template [AdsorbateVdW;*=O] for rate rule [H-H;*=O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW OX(20)+[H][H].[Pt](112)<=>HX(19)+HOX(23) 4.782614e+24 -0.188 37.177
491. [H][H].[Pt](112) + C[Pt](52) HX(19) + C.[Pt](53) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [H-H;*C-3R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -102.98 kJ/mol Ea raised from -47.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -22.66
S298 (cal/mol*K) = 6.54
G298 (kcal/mol) = -24.61
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: C[Pt](52), C.[Pt](53); [H][H].[Pt](112), HX(19); ! Estimated using template [Donating;Abstracting] for rate rule [H-H;*C-3R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -102.98 kJ/mol ! Ea raised from -47.4 to 0.0 kJ/mol. [H][H].[Pt](112)+C[Pt](52)<=>HX(19)+C.[Pt](53) 2.000000e+17 0.000 0.000
542. [H][H].[Pt](112) + CHX(25) HX(19) + CH2X(151) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+7.2+9.3+10.3
SurfaceArrhenius(A=(4.40672e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] Estimated using template [AdsorbateVdW;*C] for rate rule [H-H;*#CH] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -11.50
S298 (cal/mol*K) = -21.55
G298 (kcal/mol) = -5.08
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CHX(25), CH2X(151); [H][H].[Pt](112), HX(19); ! Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for ! O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] ! Estimated using template [AdsorbateVdW;*C] for rate rule [H-H;*#CH] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW [H][H].[Pt](112)+CHX(25)<=>HX(19)+CH2X(151) 4.406719e+16 0.210 27.823
562. [H][H].[Pt](112) + CX(22) HX(19) + CHX(25) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+7.2+9.3+10.3
SurfaceArrhenius(A=(4.40672e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] Estimated using template [AdsorbateVdW;*C] for rate rule [H-H;*$C] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -34.05
S298 (cal/mol*K) = -22.69
G298 (kcal/mol) = -27.29
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CX(22), CHX(25); [H][H].[Pt](112), HX(19); ! Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for ! O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] ! Estimated using template [AdsorbateVdW;*C] for rate rule [H-H;*$C] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW [H][H].[Pt](112)+CX(22)<=>HX(19)+CHX(25) 4.406719e+16 0.210 27.823
583. [H][H].[Pt](112) + CC#[Pt](226) HX(19) + C2H4X(183) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+7.2+9.3+10.3
SurfaceArrhenius(A=(4.40672e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] Estimated using template [AdsorbateVdW;*C] for rate rule [H-H;*#C] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 0.12
S298 (cal/mol*K) = -21.33
G298 (kcal/mol) = 6.47
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CC#[Pt](226), C2H4X(183); [H][H].[Pt](112), HX(19); ! Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for ! O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] ! Estimated using template [AdsorbateVdW;*C] for rate rule [H-H;*#C] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW [H][H].[Pt](112)+CC#[Pt](226)<=>HX(19)+C2H4X(183) 4.406719e+16 0.210 27.823
876. [H][H].[Pt](112) + CH2OX(152) HX(19) + CO[Pt](164) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+5.5+7.7+9.0
SurfaceArrhenius(A=(835781,'m^2/(mol*s)'), n=1.81336, Ea=(113.012,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [Average of [Average of [Average of [From training reaction 12 used for CO2;O-R] + Average of [From training reaction 12 used for CO2;O-R]] + Average of [Average of [From training reaction 12 used for CO2;O-R]]] + Average of [Average of [Average of [From training reaction 12 used for CO2;O-R]]]] + Average of [Average of [Average of [Average of [From training reaction 12 used for CO2;O-R]]]]] Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;H-H] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -26.63
S298 (cal/mol*K) = -43.82
G298 (kcal/mol) = -13.57
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CH2OX(152), CO[Pt](164); [H][H].[Pt](112), HX(19); ! Average of [Average of [Average of [Average of [Average of [From training reaction 12 used for CO2;O-R] + Average of [From training reaction 12 used ! for CO2;O-R]] + Average of [Average of [From training reaction 12 used for CO2;O-R]]] + Average of [Average of [Average of [From training reaction 12 ! used for CO2;O-R]]]] + Average of [Average of [Average of [Average of [From training reaction 12 used for CO2;O-R]]]]] ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;H-H] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW [H][H].[Pt](112)+CH2OX(152)<=>HX(19)+CO[Pt](164) 8.357814e+09 1.813 27.010
940. [H][H].[Pt](112) + CXHO(26) HX(19) + CH2OX(152) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [H-H;*C=R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -32.42 kJ/mol Ea raised from -16.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -7.72
S298 (cal/mol*K) = 0.09
G298 (kcal/mol) = -7.75
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CXHO(26), CH2OX(152); [H][H].[Pt](112), HX(19); ! Estimated using template [Donating;Abstracting] for rate rule [H-H;*C=R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -32.42 kJ/mol ! Ea raised from -16.2 to 0.0 kJ/mol. [H][H].[Pt](112)+CXHO(26)<=>HX(19)+CH2OX(152) 2.000000e+17 0.000 0.000
1026. [H][H].[Pt](112) + CHOX2(223) HX(19) + [Pt]CO[Pt](150) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+7.2+9.3+10.3
SurfaceArrhenius(A=(4.40672e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] Estimated using template [AdsorbateVdW;*=C] for rate rule [H-H;*=C-2R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 6.42
S298 (cal/mol*K) = -25.10
G298 (kcal/mol) = 13.90
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CHOX2(223), [Pt]CO[Pt](150); [H][H].[Pt](112), HX(19); ! Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] ! Estimated using template [AdsorbateVdW;*=C] for rate rule [H-H;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW [H][H].[Pt](112)+CHOX2(223)<=>HX(19)+[Pt]CO[Pt](150) 4.406719e+16 0.210 27.823
1110. [H][H].[Pt](112) + C2H4X(183) HX(19) + CC[Pt](128) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+7.2+9.3+10.3
SurfaceArrhenius(A=(4.40672e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] Estimated using template [AdsorbateVdW;*=C] for rate rule [H-H;*=C-2R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -20.24
S298 (cal/mol*K) = -15.70
G298 (kcal/mol) = -15.56
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H4X(183), CC[Pt](128); [H][H].[Pt](112), HX(19); ! Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] ! Estimated using template [AdsorbateVdW;*=C] for rate rule [H-H;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW [H][H].[Pt](112)+C2H4X(183)<=>HX(19)+CC[Pt](128) 4.406719e+16 0.210 27.823
1311. [H][H].[Pt](112) + OCX(21) HX(19) + CXHO(26) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+7.2+9.3+10.3
SurfaceArrhenius(A=(4.40672e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 40 used for O-R;*=C=R] Estimated using template [AdsorbateVdW;*=C=R] for rate rule [H-H;*=C=R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 6.68
S298 (cal/mol*K) = -24.26
G298 (kcal/mol) = 13.91
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: OCX(21), CXHO(26); [H][H].[Pt](112), HX(19); ! Average of [From training reaction 40 used for O-R;*=C=R] ! Estimated using template [AdsorbateVdW;*=C=R] for rate rule [H-H;*=C=R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW [H][H].[Pt](112)+OCX(21)<=>HX(19)+CXHO(26) 4.406719e+16 0.210 27.823
1395. [H][H].[Pt](112) + C2H2X2(225) HX(19) + C2H3X2(224) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+7.5+9.6+10.6
SurfaceArrhenius(A=(8.81344e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] Estimated using template [AdsorbateVdW;*=C] for rate rule [H-H;*=C-2R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -18.06
S298 (cal/mol*K) = -27.31
G298 (kcal/mol) = -9.92
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H2X2(225), C2H3X2(224); [H][H].[Pt](112), HX(19); ! Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] ! Estimated using template [AdsorbateVdW;*=C] for rate rule [H-H;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW [H][H].[Pt](112)+C2H2X2(225)<=>HX(19)+C2H3X2(224) 8.813437e+16 0.210 27.823
1530. [H][H].[Pt](112) + C3H3X2(483) HX(19) + C3H4X2(460) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+7.2+9.3+10.3
SurfaceArrhenius(A=(4.40672e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] Estimated using template [AdsorbateVdW;*C] for rate rule [H-H;*#C] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -13.60
S298 (cal/mol*K) = -26.21
G298 (kcal/mol) = -5.79
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C3H3X2(483), C3H4X2(460); [H][H].[Pt](112), HX(19); ! Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for ! O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] ! Estimated using template [AdsorbateVdW;*C] for rate rule [H-H;*#C] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW [H][H].[Pt](112)+C3H3X2(483)<=>HX(19)+C3H4X2(460) 4.406719e+16 0.210 27.823
1859. [H][H].[Pt](112) + C3HX2(578) HX(19) + C3H2X2(504) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+7.2+9.3+10.3
SurfaceArrhenius(A=(4.40672e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 40 used for O-R;*=C=R] Estimated using template [AdsorbateVdW;*=C=R] for rate rule [H-H;*=C=R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -26.46
S298 (cal/mol*K) = -9.98
G298 (kcal/mol) = -23.48
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C3HX2(578), C3H2X2(504); [H][H].[Pt](112), HX(19); ! Average of [From training reaction 40 used for O-R;*=C=R] ! Estimated using template [AdsorbateVdW;*=C=R] for rate rule [H-H;*=C=R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW [H][H].[Pt](112)+C3HX2(578)<=>HX(19)+C3H2X2(504) 4.406719e+16 0.210 27.823 DUPLICATE
2229. [H][H].[Pt](112) + C2H2OX2(514) HX(19) + C2H3OX2(349) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+7.2+9.3+10.3
SurfaceArrhenius(A=(4.40672e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] Estimated using template [AdsorbateVdW;*C] for rate rule [H-H;*#C] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -5.78
S298 (cal/mol*K) = -26.92
G298 (kcal/mol) = 2.24
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H2OX2(514), C2H3OX2(349); [H][H].[Pt](112), HX(19); ! Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for ! O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] ! Estimated using template [AdsorbateVdW;*C] for rate rule [H-H;*#C] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW [H][H].[Pt](112)+C2H2OX2(514)<=>HX(19)+C2H3OX2(349) 4.406719e+16 0.210 27.823
2823. [H][H].[Pt](112) + OC#[Pt](208) HX(19) + CH2OX(221) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+7.2+9.3+10.3
SurfaceArrhenius(A=(4.40672e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] Estimated using template [AdsorbateVdW;*C] for rate rule [H-H;*#C] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -2.49
S298 (cal/mol*K) = -14.54
G298 (kcal/mol) = 1.85
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: OC#[Pt](208), CH2OX(221); [H][H].[Pt](112), HX(19); ! Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for ! O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] ! Estimated using template [AdsorbateVdW;*C] for rate rule [H-H;*#C] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW [H][H].[Pt](112)+OC#[Pt](208)<=>HX(19)+CH2OX(221) 4.406719e+16 0.210 27.823
3187. [H][H].[Pt](112) + CH2OX(221) HX(19) + OC[Pt](165) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+7.2+9.3+10.3
SurfaceArrhenius(A=(4.40672e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] Estimated using template [AdsorbateVdW;*=C] for rate rule [H-H;*=C-2R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -18.08
S298 (cal/mol*K) = -26.42
G298 (kcal/mol) = -10.21
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2OX(221), OC[Pt](165); [H][H].[Pt](112), HX(19); ! Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] ! Estimated using template [AdsorbateVdW;*=C] for rate rule [H-H;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW [H][H].[Pt](112)+CH2OX(221)<=>HX(19)+OC[Pt](165) 4.406719e+16 0.210 27.823
3189. [H][H].[Pt](112) + CH2OX(152) HX(19) + OC[Pt](165) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+5.5+7.7+9.0
SurfaceArrhenius(A=(835781,'m^2/(mol*s)'), n=1.81336, Ea=(113.012,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [Average of [From training reaction 12 used for CO2;O-R] + Average of [From training reaction 12 used for CO2;O-R]] + Average of [Average of [From training reaction 12 used for CO2;O-R]]] Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;H-H] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -17.65
S298 (cal/mol*K) = -41.42
G298 (kcal/mol) = -5.30
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CH2OX(152), OC[Pt](165); [H][H].[Pt](112), HX(19); ! Average of [Average of [Average of [From training reaction 12 used for CO2;O-R] + Average of [From training reaction 12 used for CO2;O-R]] + Average ! of [Average of [From training reaction 12 used for CO2;O-R]]] ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;H-H] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW [H][H].[Pt](112)+CH2OX(152)<=>HX(19)+OC[Pt](165) 8.357814e+09 1.813 27.010
3608. [H][H].[Pt](112) + C3HX2(578) HX(19) + C3H2X2(504) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+7.2+9.3+10.3
SurfaceArrhenius(A=(4.40672e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] Estimated using template [AdsorbateVdW;*C] for rate rule [H-H;*#C] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -26.46
S298 (cal/mol*K) = -9.98
G298 (kcal/mol) = -23.48
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C3HX2(578), C3H2X2(504); [H][H].[Pt](112), HX(19); ! Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for ! O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] ! Estimated using template [AdsorbateVdW;*C] for rate rule [H-H;*#C] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW [H][H].[Pt](112)+C3HX2(578)<=>HX(19)+C3H2X2(504) 4.406719e+16 0.210 27.823 DUPLICATE
3609. [H][H].[Pt](112) + C3HX2(578) HX(19) + C3H2X2(504) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+7.2+9.3+10.3
SurfaceArrhenius(A=(4.40672e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 40 used for O-R;*=C=R] Estimated using template [AdsorbateVdW;*=C=R] for rate rule [H-H;*=C=R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -26.46
S298 (cal/mol*K) = -9.98
G298 (kcal/mol) = -23.48
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C3HX2(578), C3H2X2(504); [H][H].[Pt](112), HX(19); ! Average of [From training reaction 40 used for O-R;*=C=R] ! Estimated using template [AdsorbateVdW;*=C=R] for rate rule [H-H;*=C=R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW [H][H].[Pt](112)+C3HX2(578)<=>HX(19)+C3H2X2(504) 4.406719e+16 0.210 27.823 DUPLICATE
1056. site(18) + [Pt]CCO[Pt](374) CH2X(151) + [Pt]CO[Pt](150) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.3+14.4+15.8+16.4
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(79.1225,'kJ/mol'), T0=(1,'K'), comment="""Average of [From training reaction 48 used for C-H;VacantSite + Average of [From training reaction 4 used for C-OH;VacantSite]] Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 73.7 to 79.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 17.61
S298 (cal/mol*K) = -27.71
G298 (kcal/mol) = 25.87
! Template reaction: Surface_Dissociation ! Flux pairs: [Pt]CCO[Pt](374), [Pt]CO[Pt](150); [Pt]CCO[Pt](374), CH2X(151); ! Average of [From training reaction 48 used for C-H;VacantSite + Average of [From training reaction 4 used for C-OH;VacantSite]] ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 73.7 to 79.1 kJ/mol to match endothermicity of reaction. site(18)+[Pt]CCO[Pt](374)<=>CH2X(151)+[Pt]CO[Pt](150) 7.359755e+22 -0.106 18.911
1093. CH2OX(152) + [Pt]CO[Pt](150) OX(20) + [Pt]CCO[Pt](374) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Average of [Average of [From training reaction 43 used for O=C;*C-H]] Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -27.35
S298 (cal/mol*K) = 2.84
G298 (kcal/mol) = -28.20
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: [Pt]CO[Pt](150), [Pt]CCO[Pt](374); CH2OX(152), OX(20); ! Average of [Average of [From training reaction 43 used for O=C;*C-H]] ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX(152)+[Pt]CO[Pt](150)<=>OX(20)+[Pt]CCO[Pt](374) 1.814000e+20 0.000 9.685
1487. CH2OX(152) + C2H3X2(224) CHX(25) + [Pt]CCO[Pt](374) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Average of [From training reaction 43 used for O=C;*C-H] Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -9.47
S298 (cal/mol*K) = 0.70
G298 (kcal/mol) = -9.68
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: C2H3X2(224), [Pt]CCO[Pt](374); CH2OX(152), CHX(25); ! Average of [From training reaction 43 used for O=C;*C-H] ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX(152)+C2H3X2(224)<=>CHX(25)+[Pt]CCO[Pt](374) 1.814000e+20 0.000 9.685
2227. O.[Pt](111) + C2H3OX2(349) HOX(23) + [Pt]CCO[Pt](374) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+7.2+9.3+10.3
SurfaceArrhenius(A=(4.40672e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 40 used for O-R;*=C=R] Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -3.88
S298 (cal/mol*K) = -7.02
G298 (kcal/mol) = -1.79
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H3OX2(349), [Pt]CCO[Pt](374); O.[Pt](111), HOX(23); ! Average of [From training reaction 40 used for O-R;*=C=R] ! Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O.[Pt](111)+C2H3OX2(349)<=>HOX(23)+[Pt]CCO[Pt](374) 4.406719e+16 0.210 27.823
2230. site(18) + [Pt]CCO[Pt](374) HX(19) + C2H3OX2(349) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.9+17.9+17.9+17.9
SurfaceArrhenius(A=(7.42e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 48 used for C-H;VacantSite Exact match found for rate rule [C-H;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation""")
H298 (kcal/mol) = -0.96
S298 (cal/mol*K) = -9.61
G298 (kcal/mol) = 1.91
! Template reaction: Surface_Dissociation ! Flux pairs: [Pt]CCO[Pt](374), HX(19); [Pt]CCO[Pt](374), C2H3OX2(349); ! From training reaction 48 used for C-H;VacantSite ! Exact match found for rate rule [C-H;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation site(18)+[Pt]CCO[Pt](374)<=>HX(19)+C2H3OX2(349) 7.420000e+21 0.000 0.000
2231. C[Pt](52) + C2H3OX2(349) CH2X(151) + [Pt]CCO[Pt](374) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.0+17.5+17.6+17.7
SurfaceArrhenius(A=(6.42324e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -3.08 kJ/mol""")
H298 (kcal/mol) = 1.13
S298 (cal/mol*K) = 6.26
G298 (kcal/mol) = -0.74
! Template reaction: Surface_Abstraction ! Flux pairs: C[Pt](52), CH2X(151); C2H3OX2(349), [Pt]CCO[Pt](374); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -3.08 kJ/mol C[Pt](52)+C2H3OX2(349)<=>CH2X(151)+[Pt]CCO[Pt](374) 6.423238e+21 0.051 2.271
2234. OX(20) + [Pt]CCO[Pt](374) HOX(23) + C2H3OX2(349) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.9+16.4+16.9+17.1
SurfaceArrhenius(A=(6.596e+17,'m^2/(mol*s)'), n=0, Ea=(27.6857,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 39 used for O;*-C-H Exact match found for rate rule [O;*-C-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 explicit rate rules, but this direction has a rule with a lower rank (1 vs 3). dGrxn(298 K) = 37.00 kJ/mol Ea raised from 0.0 to 27.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 6.42
S298 (cal/mol*K) = -8.12
G298 (kcal/mol) = 8.84
! Template reaction: Surface_Abstraction ! Flux pairs: OX(20), HOX(23); [Pt]CCO[Pt](374), C2H3OX2(349); ! From training reaction 39 used for O;*-C-H ! Exact match found for rate rule [O;*-C-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 explicit rate rules, but this direction has a rule with a lower rank (1 vs 3). ! dGrxn(298 K) = 37.00 kJ/mol ! Ea raised from 0.0 to 27.7 kJ/mol to match endothermicity of reaction. OX(20)+[Pt]CCO[Pt](374)<=>HOX(23)+C2H3OX2(349) 6.596000e+21 0.000 6.617
2237. C.[Pt](53) + C2H3OX2(349) C[Pt](52) + [Pt]CCO[Pt](374) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+7.5+9.6+10.6
SurfaceArrhenius(A=(8.81344e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 2.48
S298 (cal/mol*K) = -19.44
G298 (kcal/mol) = 8.27
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H3OX2(349), [Pt]CCO[Pt](374); C.[Pt](53), C[Pt](52); ! Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW C.[Pt](53)+C2H3OX2(349)<=>C[Pt](52)+[Pt]CCO[Pt](374) 8.813437e+16 0.210 27.823
2264. CH2X(151) + C2H3OX2(349) CHX(25) + [Pt]CCO[Pt](374) 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=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [Average of [From training reaction 24 used for C=*;*OH]] Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -47.13 kJ/mol""")
H298 (kcal/mol) = -8.68
S298 (cal/mol*K) = 8.65
G298 (kcal/mol) = -11.26
! Template reaction: Surface_Abstraction ! Flux pairs: C2H3OX2(349), CHX(25); CH2X(151), [Pt]CCO[Pt](374); ! Average of [Average of [From training reaction 24 used for C=*;*OH]] ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -47.13 kJ/mol CH2X(151)+C2H3OX2(349)<=>CHX(25)+[Pt]CCO[Pt](374) 1.390000e+21 0.101 4.541 DUPLICATE
2266. CH2X(151) + C2H3OX2(349) CHX(25) + [Pt]CCO[Pt](374) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 24 used for C=*;*OH] Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -47.13 kJ/mol""")
H298 (kcal/mol) = -8.68
S298 (cal/mol*K) = 8.65
G298 (kcal/mol) = -11.26
! Template reaction: Surface_Abstraction ! Flux pairs: CH2X(151), CHX(25); C2H3OX2(349), [Pt]CCO[Pt](374); ! Average of [From training reaction 24 used for C=*;*OH] ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -47.13 kJ/mol CH2X(151)+C2H3OX2(349)<=>CHX(25)+[Pt]CCO[Pt](374) 2.780000e+21 0.101 4.541 DUPLICATE
2272. CX(22) + [Pt]CCO[Pt](374) CHX(25) + C2H3OX2(349) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.1+14.2+15.2+15.7
SurfaceArrhenius(A=(5.66185e+17,'m^2/(mol*s)'), n=-0.156, Ea=(59.45,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 28 used for C$*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C$*;*R-H] for rate rule [C$*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -45.81 kJ/mol""")
H298 (kcal/mol) = -13.87
S298 (cal/mol*K) = -9.79
G298 (kcal/mol) = -10.95
! Template reaction: Surface_Abstraction ! Flux pairs: CX(22), CHX(25); [Pt]CCO[Pt](374), C2H3OX2(349); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 28 used for C$*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C$*;*R-H] for rate rule [C$*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -45.81 kJ/mol CX(22)+[Pt]CCO[Pt](374)<=>CHX(25)+C2H3OX2(349) 5.661851e+21 -0.156 14.209
2278. C2H3OX2(349) + C2H4X(183) CC#[Pt](226) + [Pt]CCO[Pt](374) 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=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 24 used for C=*;*OH] Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -95.45 kJ/mol""")
H298 (kcal/mol) = -20.30
S298 (cal/mol*K) = 8.43
G298 (kcal/mol) = -22.81
! Template reaction: Surface_Abstraction ! Flux pairs: C2H4X(183), CC#[Pt](226); C2H3OX2(349), [Pt]CCO[Pt](374); ! Average of [From training reaction 24 used for C=*;*OH] ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -95.45 kJ/mol C2H3OX2(349)+C2H4X(183)<=>CC#[Pt](226)+[Pt]CCO[Pt](374) 1.390000e+21 0.101 4.541
2323. CH2OX(152) + [Pt]CCO[Pt](374) CO[Pt](164) + C2H3OX2(349) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 43 used for O=C;*C-H Exact match found for rate rule [O=C;*C-H] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -6.45
S298 (cal/mol*K) = -30.92
G298 (kcal/mol) = 2.77
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: [Pt]CCO[Pt](374), C2H3OX2(349); CH2OX(152), CO[Pt](164); ! From training reaction 43 used for O=C;*C-H ! Exact match found for rate rule [O=C;*C-H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX(152)+[Pt]CCO[Pt](374)<=>CO[Pt](164)+C2H3OX2(349) 3.628000e+20 0.000 9.685
2325. CH2OX(152) + C2H3OX2(349) CXHO(26) + [Pt]CCO[Pt](374) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+7.2+9.3+10.3
SurfaceArrhenius(A=(4.40672e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -12.46
S298 (cal/mol*K) = -12.99
G298 (kcal/mol) = -8.59
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H3OX2(349), [Pt]CCO[Pt](374); CH2OX(152), CXHO(26); ! Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2OX(152)+C2H3OX2(349)<=>CXHO(26)+[Pt]CCO[Pt](374) 4.406719e+16 0.210 27.823
2337. [Pt]CO[Pt](150) + C2H3OX2(349) CHOX2(223) + [Pt]CCO[Pt](374) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.8+17.3+17.5+17.6
SurfaceArrhenius(A=(4.28216e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -126.50 kJ/mol""")
H298 (kcal/mol) = -26.60
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = -30.24
! Template reaction: Surface_Abstraction ! Flux pairs: [Pt]CO[Pt](150), CHOX2(223); C2H3OX2(349), [Pt]CCO[Pt](374); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -126.50 kJ/mol [Pt]CO[Pt](150)+C2H3OX2(349)<=>CHOX2(223)+[Pt]CCO[Pt](374) 4.282158e+21 0.051 2.271
2341. C2H3OX2(349) + CC[Pt](128) C2H4X(183) + [Pt]CCO[Pt](374) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.8+17.3+17.5+17.6
SurfaceArrhenius(A=(4.28216e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -3.27 kJ/mol""")
H298 (kcal/mol) = 0.05
S298 (cal/mol*K) = 2.81
G298 (kcal/mol) = -0.78
! Template reaction: Surface_Abstraction ! Flux pairs: CC[Pt](128), C2H4X(183); C2H3OX2(349), [Pt]CCO[Pt](374); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -3.27 kJ/mol C2H3OX2(349)+CC[Pt](128)<=>C2H4X(183)+[Pt]CCO[Pt](374) 4.282158e+21 0.051 2.271
2357. CXHO(26) + C2H3OX2(349) OCX(21) + [Pt]CCO[Pt](374) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.5+17.0+17.2+17.2
SurfaceArrhenius(A=(2.14108e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -126.56 kJ/mol""")
H298 (kcal/mol) = -26.86
S298 (cal/mol*K) = 11.36
G298 (kcal/mol) = -30.25
! Template reaction: Surface_Abstraction ! Flux pairs: CXHO(26), OCX(21); C2H3OX2(349), [Pt]CCO[Pt](374); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -126.56 kJ/mol CXHO(26)+C2H3OX2(349)<=>OCX(21)+[Pt]CCO[Pt](374) 2.141079e+21 0.051 2.271
2366. C2H3X2(224) + C2H3OX2(349) C2H2X2(225) + [Pt]CCO[Pt](374) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.8+17.3+17.5+17.6
SurfaceArrhenius(A=(4.28216e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -26.84 kJ/mol""")
H298 (kcal/mol) = -2.12
S298 (cal/mol*K) = 14.41
G298 (kcal/mol) = -6.41
! Template reaction: Surface_Abstraction ! Flux pairs: C2H3X2(224), C2H2X2(225); C2H3OX2(349), [Pt]CCO[Pt](374); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -26.84 kJ/mol C2H3X2(224)+C2H3OX2(349)<=>C2H2X2(225)+[Pt]CCO[Pt](374) 4.282158e+21 0.051 2.271
2377. C2H3OX2(349) + C3H4X2(460) [Pt]CCO[Pt](374) + C3H3X2(483) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 24 used for C=*;*OH] Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -44.14 kJ/mol""")
H298 (kcal/mol) = -6.58
S298 (cal/mol*K) = 13.31
G298 (kcal/mol) = -10.55
! Template reaction: Surface_Abstraction ! Flux pairs: C3H4X2(460), C3H3X2(483); C2H3OX2(349), [Pt]CCO[Pt](374); ! Average of [From training reaction 24 used for C=*;*OH] ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -44.14 kJ/mol C2H3OX2(349)+C3H4X2(460)<=>[Pt]CCO[Pt](374)+C3H3X2(483) 2.780000e+21 0.101 4.541
2394. C2H3OX2(349) + C3H3X2(483) [Pt]CCO[Pt](374) + C3H2X2(504) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.9+17.3+17.5+17.6
SurfaceArrhenius(A=(6.4e+17,'m^2/(mol*s)'), n=0, Ea=(8.82262,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -30.63
S298 (cal/mol*K) = 14.55
G298 (kcal/mol) = -34.97
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: C3H3X2(483), C3H2X2(504); C2H3OX2(349), [Pt]CCO[Pt](374); ! Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Beta C2H3OX2(349)+C3H3X2(483)<=>[Pt]CCO[Pt](374)+C3H2X2(504) 6.400000e+21 0.000 2.109
2407. [Pt]CCO[Pt](374) + C3HX2(578) C2H3OX2(349) + C3H2X2(504) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.8+17.3+17.5+17.6
SurfaceArrhenius(A=(4.28216e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -29.88 kJ/mol""")
H298 (kcal/mol) = -6.27
S298 (cal/mol*K) = 2.92
G298 (kcal/mol) = -7.14
! Template reaction: Surface_Abstraction ! Flux pairs: C3HX2(578), C3H2X2(504); [Pt]CCO[Pt](374), C2H3OX2(349); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -29.88 kJ/mol [Pt]CCO[Pt](374)+C3HX2(578)<=>C2H3OX2(349)+C3H2X2(504) 4.282158e+21 0.051 2.271 DUPLICATE
2434. C2H3OX2(349) + C2H3OX2(349) C2H2OX2(514) + [Pt]CCO[Pt](374) 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=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 24 used for C=*;*OH] Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -77.75 kJ/mol""")
H298 (kcal/mol) = -14.40
S298 (cal/mol*K) = 14.02
G298 (kcal/mol) = -18.58
! Template reaction: Surface_Abstraction ! Flux pairs: C2H3OX2(349), C2H2OX2(514); C2H3OX2(349), [Pt]CCO[Pt](374); ! Average of [From training reaction 24 used for C=*;*OH] ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -77.75 kJ/mol C2H3OX2(349)+C2H3OX2(349)<=>C2H2OX2(514)+[Pt]CCO[Pt](374) 1.390000e+21 0.101 4.541
2479. CX(22) + [Pt]CCO[Pt](374) CH2X(151) + C2H2OX2(514) 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=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [Average of [From training reaction 28 used for C$*;*OH]] Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -76.43 kJ/mol""")
H298 (kcal/mol) = -19.58
S298 (cal/mol*K) = -4.42
G298 (kcal/mol) = -18.27
! Template reaction: Surface_Abstraction ! Flux pairs: CX(22), C2H2OX2(514); [Pt]CCO[Pt](374), CH2X(151); ! Average of [Average of [From training reaction 28 used for C$*;*OH]] ! Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -76.43 kJ/mol CX(22)+[Pt]CCO[Pt](374)<=>CH2X(151)+C2H2OX2(514) 2.430000e+21 -0.312 28.418
2966. CH2OX(221) + C2H3OX2(349) OC#[Pt](208) + [Pt]CCO[Pt](374) 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=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 24 used for C=*;*OH] Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -76.09 kJ/mol""")
H298 (kcal/mol) = -17.70
S298 (cal/mol*K) = 1.64
G298 (kcal/mol) = -18.19
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX(221), OC#[Pt](208); C2H3OX2(349), [Pt]CCO[Pt](374); ! Average of [From training reaction 24 used for C=*;*OH] ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -76.09 kJ/mol CH2OX(221)+C2H3OX2(349)<=>OC#[Pt](208)+[Pt]CCO[Pt](374) 1.390000e+21 0.101 4.541
2972. CH2OX(221) + C2H3OX2(349) CXHO(26) + [Pt]CCO[Pt](374) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.3+13.4+14.8+15.5
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(78.5896,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] Euclidian distance = 1.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -12.89
S298 (cal/mol*K) = 2.02
G298 (kcal/mol) = -13.50
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: C2H3OX2(349), [Pt]CCO[Pt](374); CH2OX(221), CXHO(26); ! Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta CH2OX(221)+C2H3OX2(349)<=>CXHO(26)+[Pt]CCO[Pt](374) 3.200000e+21 0.000 18.783
3090. OC#[Pt](208) + C2H3OX2(349) OCX(21) + [Pt]CCO[Pt](374) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.1+15.3+16.0+16.4
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(42.5399,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] Euclidian distance = 1.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -22.06
S298 (cal/mol*K) = 11.74
G298 (kcal/mol) = -25.56
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: C2H3OX2(349), [Pt]CCO[Pt](374); OC#[Pt](208), OCX(21); ! Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta OC#[Pt](208)+C2H3OX2(349)<=>OCX(21)+[Pt]CCO[Pt](374) 3.200000e+21 0.000 10.167
3310. OC[Pt](165) + C2H3OX2(349) CH2OX(221) + [Pt]CCO[Pt](374) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.8+17.3+17.5+17.6
SurfaceArrhenius(A=(4.28216e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -25.65 kJ/mol""")
H298 (kcal/mol) = -2.10
S298 (cal/mol*K) = 13.52
G298 (kcal/mol) = -6.13
! Template reaction: Surface_Abstraction ! Flux pairs: OC[Pt](165), CH2OX(221); C2H3OX2(349), [Pt]CCO[Pt](374); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -25.65 kJ/mol OC[Pt](165)+C2H3OX2(349)<=>CH2OX(221)+[Pt]CCO[Pt](374) 4.282158e+21 0.051 2.271
3312. CH2OX(152) + [Pt]CCO[Pt](374) OC[Pt](165) + C2H3OX2(349) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Average of [Average of [From training reaction 43 used for O=C;*C-H]] Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 2.53
S298 (cal/mol*K) = -28.53
G298 (kcal/mol) = 11.03
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: [Pt]CCO[Pt](374), C2H3OX2(349); CH2OX(152), OC[Pt](165); ! Average of [Average of [From training reaction 43 used for O=C;*C-H]] ! Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX(152)+[Pt]CCO[Pt](374)<=>OC[Pt](165)+C2H3OX2(349) 3.628000e+20 0.000 9.685
3610. [H][H].[Pt](112) + C2H3OX2(349) HX(19) + [Pt]CCO[Pt](374) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+7.2+9.3+10.3
SurfaceArrhenius(A=(4.40672e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] Estimated using template [AdsorbateVdW;*=C] for rate rule [H-H;*=C-2R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -20.18
S298 (cal/mol*K) = -12.90
G298 (kcal/mol) = -16.34
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H3OX2(349), [Pt]CCO[Pt](374); [H][H].[Pt](112), HX(19); ! Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] ! Estimated using template [AdsorbateVdW;*=C] for rate rule [H-H;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW [H][H].[Pt](112)+C2H3OX2(349)<=>HX(19)+[Pt]CCO[Pt](374) 4.406719e+16 0.210 27.823
3662. CH2X(151) + C2H3OX2(349) CHX(25) + [Pt]CCO[Pt](374) 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=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [Average of [From training reaction 24 used for C=*;*OH]] Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -47.13 kJ/mol""")
H298 (kcal/mol) = -8.68
S298 (cal/mol*K) = 8.65
G298 (kcal/mol) = -11.26
! Template reaction: Surface_Abstraction ! Flux pairs: CH2X(151), [Pt]CCO[Pt](374); C2H3OX2(349), CHX(25); ! Average of [Average of [From training reaction 24 used for C=*;*OH]] ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -47.13 kJ/mol CH2X(151)+C2H3OX2(349)<=>CHX(25)+[Pt]CCO[Pt](374) 1.390000e+21 0.101 4.541 DUPLICATE
3663. CH2X(151) + C2H3OX2(349) CHX(25) + [Pt]CCO[Pt](374) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 24 used for C=*;*OH] Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -47.13 kJ/mol""")
H298 (kcal/mol) = -8.68
S298 (cal/mol*K) = 8.65
G298 (kcal/mol) = -11.26
! Template reaction: Surface_Abstraction ! Flux pairs: C2H3OX2(349), [Pt]CCO[Pt](374); CH2X(151), CHX(25); ! Average of [From training reaction 24 used for C=*;*OH] ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -47.13 kJ/mol CH2X(151)+C2H3OX2(349)<=>CHX(25)+[Pt]CCO[Pt](374) 2.780000e+21 0.101 4.541 DUPLICATE
3758. [Pt]CCO[Pt](374) + C3HX2(578) C2H3OX2(349) + C3H2X2(504) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.3+17.4+17.8+18.0
SurfaceArrhenius(A=(2.40925e+18,'m^2/(mol*s)'), n=0.0505, Ea=(21.2,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 26 used for C#*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C#*;*R-H] for rate rule [C#*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -29.88 kJ/mol""")
H298 (kcal/mol) = -6.27
S298 (cal/mol*K) = 2.92
G298 (kcal/mol) = -7.14
! Template reaction: Surface_Abstraction ! Flux pairs: [Pt]CCO[Pt](374), C2H3OX2(349); C3HX2(578), C3H2X2(504); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 26 used for C#*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C#*;*R-H] for rate rule [C#*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -29.88 kJ/mol [Pt]CCO[Pt](374)+C3HX2(578)<=>C2H3OX2(349)+C3H2X2(504) 2.409249e+22 0.051 5.067 DUPLICATE
3761. [Pt]CCO[Pt](374) + C3HX2(578) C2H3OX2(349) + C3H2X2(504) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.8+17.3+17.5+17.6
SurfaceArrhenius(A=(4.28216e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -29.88 kJ/mol""")
H298 (kcal/mol) = -6.27
S298 (cal/mol*K) = 2.92
G298 (kcal/mol) = -7.14
! Template reaction: Surface_Abstraction ! Flux pairs: [Pt]CCO[Pt](374), C2H3OX2(349); C3HX2(578), C3H2X2(504); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -29.88 kJ/mol [Pt]CCO[Pt](374)+C3HX2(578)<=>C2H3OX2(349)+C3H2X2(504) 4.282158e+21 0.051 2.271 DUPLICATE
3356. CH2X(151) + C2O2X2(1017) OCX(21) + C2H2OX2(367) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.2-2.7+4.1+7.6
SurfaceArrhenius(A=(6.4e+17,'m^2/(mol*s)'), n=0, Ea=(392.368,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined;Adsorbate1] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = 66.89
S298 (cal/mol*K) = -64.19
G298 (kcal/mol) = 86.02
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: C2O2X2(1017), C2H2OX2(367); CH2X(151), OCX(21); ! Exact match found for rate rule [Combined;Adsorbate1] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Beta CH2X(151)+C2O2X2(1017)<=>OCX(21)+C2H2OX2(367) 6.400000e+21 0.000 93.778
236. site(18) + C2H6(7) CC.[Pt](129) Surface_Adsorption_vdW
T/[K] 500100015002000
Sticking Coefficient +0.00+0.00+0.00+0.00
StickingCoefficient(A=7e-06, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Average of [Average of [Average of [From training reaction 7 used for CO2;VacantSite]]] Estimated using template [C;VacantSite] for rate rule [C2H6;VacantSite] Euclidian distance = 3.0 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), CC.[Pt](129); C2H6(7), CC.[Pt](129); ! Average of [Average of [Average of [From training reaction 7 used for CO2;VacantSite]]] ! Estimated using template [C;VacantSite] for rate rule [C2H6;VacantSite] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_vdW site(18)+C2H6(7)<=>CC.[Pt](129) 7.000e-06 0.000 0.000 STICK
474. site(18) + CC.[Pt](129) C[Pt](52) + C[Pt](52) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 11.37
S298 (cal/mol*K) = -23.26
G298 (kcal/mol) = 18.30
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: CC.[Pt](129), C[Pt](52); CC.[Pt](129), C[Pt](52); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW site(18)+CC.[Pt](129)<=>C[Pt](52)+C[Pt](52) 3.562000e+21 0.000 37.589
492. C[Pt](52) + C.[Pt](53) HX(19) + CC.[Pt](129) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.6+13.6+13.6+13.6
SurfaceArrhenius(A=(4e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*C-3R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_Single_vdW Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -33.97 kJ/mol Ea raised from -20.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -9.84
S298 (cal/mol*K) = -5.79
G298 (kcal/mol) = -8.12
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: C.[Pt](53), CC.[Pt](129); C[Pt](52), HX(19); ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*C-3R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_Single_vdW ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -33.97 kJ/mol ! Ea raised from -20.6 to 0.0 kJ/mol. C[Pt](52)+C.[Pt](53)<=>HX(19)+CC.[Pt](129) 4.000000e+17 0.000 0.000
586. CHX(25) + CC.[Pt](129) C[Pt](52) + C2H4X(183) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+7.2+9.3+10.3
SurfaceArrhenius(A=(4.40672e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] Estimated using template [AdsorbateVdW;*C] for rate rule [C-C;*#CH] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 6.38
S298 (cal/mol*K) = -21.91
G298 (kcal/mol) = 12.90
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CC.[Pt](129), C2H4X(183); CHX(25), C[Pt](52); ! Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for ! O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-C;*#CH] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CHX(25)+CC.[Pt](129)<=>C[Pt](52)+C2H4X(183) 4.406719e+16 0.210 27.823
631. CX(22) + CC.[Pt](129) C[Pt](52) + CC#[Pt](226) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+11.2+13.1+14.0
SurfaceArrhenius(A=(3.51893e+16,'m^2/(mol*s)'), n=0.0546385, Ea=(104.555,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] + Average of [From training reaction 21 used for C-R;*=O]] Estimated using average of templates [AdsorbateVdW;*C] + [C-R;Adsorbate1] for rate rule [C-C;*$C] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -27.79
S298 (cal/mol*K) = -23.26
G298 (kcal/mol) = -20.86
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CC.[Pt](129), CC#[Pt](226); CX(22), C[Pt](52); ! Average of [Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 ! used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] + Average of [From training reaction 21 used for C-R;*=O]] ! Estimated using average of templates [AdsorbateVdW;*C] + [C-R;Adsorbate1] for rate rule [C-C;*$C] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CX(22)+CC.[Pt](129)<=>C[Pt](52)+CC#[Pt](226) 3.518932e+20 0.055 24.989
676. OCX(21) + CC.[Pt](129) C[Pt](52) + C2H3OX(182) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+7.2+9.3+10.3
SurfaceArrhenius(A=(4.40672e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 40 used for O-R;*=C=R] Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-C;*=C=R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 8.35
S298 (cal/mol*K) = -15.93
G298 (kcal/mol) = 13.10
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CC.[Pt](129), C2H3OX(182); OCX(21), C[Pt](52); ! Average of [From training reaction 40 used for O-R;*=C=R] ! Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-C;*=C=R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW OCX(21)+CC.[Pt](129)<=>C[Pt](52)+C2H3OX(182) 4.406719e+16 0.210 27.823
878. OX(20) + CC.[Pt](129) C[Pt](52) + CO[Pt](164) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 21 used for C-R;*=O Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 15.79
S298 (cal/mol*K) = -23.05
G298 (kcal/mol) = 22.66
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CC.[Pt](129), CO[Pt](164); OX(20), C[Pt](52); ! From training reaction 21 used for C-R;*=O ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW OX(20)+CC.[Pt](129)<=>C[Pt](52)+CO[Pt](164) 2.810000e+24 -0.101 22.156
1108. O.[Pt](111) + CC[Pt](128) HOX(23) + CC.[Pt](129) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [H2O;*C-3R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -14.54 kJ/mol Ea raised from -5.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -2.65
S298 (cal/mol*K) = 2.78
G298 (kcal/mol) = -3.47
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CC[Pt](128), CC.[Pt](129); O.[Pt](111), HOX(23); ! Estimated using template [Donating;Abstracting] for rate rule [H2O;*C-3R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -14.54 kJ/mol ! Ea raised from -5.5 to 0.0 kJ/mol. O.[Pt](111)+CC[Pt](128)<=>HOX(23)+CC.[Pt](129) 2.000000e+17 0.000 0.000
1111. site(18) + CC.[Pt](129) HX(19) + CC[Pt](128) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.8+14.7+15.7+16.2
SurfaceArrhenius(A=(2.31e+21,'cm^2/(mol*s)'), n=0.087, Ea=(55.8,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 12 used for C-H;VacantSite Exact match found for rate rule [C-H;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 6.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -2.19
S298 (cal/mol*K) = -19.41
G298 (kcal/mol) = 3.59
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: CC.[Pt](129), HX(19); CC.[Pt](129), CC[Pt](128); ! From training reaction 12 used for C-H;VacantSite ! Exact match found for rate rule [C-H;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Dissociation_vdW site(18)+CC.[Pt](129)<=>HX(19)+CC[Pt](128) 2.310000e+21 0.087 13.337
1114. CH2X(151) + CC.[Pt](129) C[Pt](52) + CC[Pt](128) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+7.2+9.3+10.3
SurfaceArrhenius(A=(4.40672e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] Estimated using template [AdsorbateVdW;*=C] for rate rule [C-C;*=C-2R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -2.36
S298 (cal/mol*K) = -16.06
G298 (kcal/mol) = 2.42
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CC.[Pt](129), CC[Pt](128); CH2X(151), C[Pt](52); ! Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-C;*=C-2R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2X(151)+CC.[Pt](129)<=>C[Pt](52)+CC[Pt](128) 4.406719e+16 0.210 27.823 DUPLICATE
1115. CH2X(151) + CC.[Pt](129) C[Pt](52) + CC[Pt](128) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+7.7+9.7+10.8
SurfaceArrhenius(A=(1.32202e+13,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 6.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -2.36
S298 (cal/mol*K) = -16.06
G298 (kcal/mol) = 2.42
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CC.[Pt](129), CC[Pt](128); CH2X(151), C[Pt](52); ! Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Abstraction_vdW CH2X(151)+CC.[Pt](129)<=>C[Pt](52)+CC[Pt](128) 1.322016e+17 0.210 27.823 DUPLICATE
1119. OX(20) + CC.[Pt](129) HOX(23) + CC[Pt](128) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.0+15.8+17.4+18.2
SurfaceArrhenius(A=(8.43e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 21 used for C-R;*=O Exact match found for rate rule [C-R;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 6.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 5.19
S298 (cal/mol*K) = -17.92
G298 (kcal/mol) = 10.53
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CC.[Pt](129), CC[Pt](128); OX(20), HOX(23); ! From training reaction 21 used for C-R;*=O ! Exact match found for rate rule [C-R;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Abstraction_vdW OX(20)+CC.[Pt](129)<=>HOX(23)+CC[Pt](128) 8.430000e+24 -0.101 22.156
1122. C[Pt](52) + CC.[Pt](129) C.[Pt](53) + CC[Pt](128) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.8+13.8+13.8+13.8
SurfaceArrhenius(A=(6e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 6.0 family: Surface_Abstraction_Single_vdW Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -27.55 kJ/mol Ea raised from -7.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -3.71
S298 (cal/mol*K) = 9.64
G298 (kcal/mol) = -6.59
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CC.[Pt](129), CC[Pt](128); C[Pt](52), C.[Pt](53); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Abstraction_Single_vdW ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -27.55 kJ/mol ! Ea raised from -7.8 to 0.0 kJ/mol. C[Pt](52)+CC.[Pt](129)<=>C.[Pt](53)+CC[Pt](128) 6.000000e+17 0.000 0.000
1138. CHX(25) + CC.[Pt](129) CH2X(151) + CC[Pt](128) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+7.7+9.7+10.8
SurfaceArrhenius(A=(1.32202e+13,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#CH] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 6.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 7.45
S298 (cal/mol*K) = -18.46
G298 (kcal/mol) = 12.95
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CC.[Pt](129), CC[Pt](128); CHX(25), CH2X(151); ! Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for ! O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#CH] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Abstraction_vdW CHX(25)+CC.[Pt](129)<=>CH2X(151)+CC[Pt](128) 1.322016e+17 0.210 27.823
1143. CX(22) + CC.[Pt](129) CHX(25) + CC[Pt](128) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+7.7+9.7+10.8
SurfaceArrhenius(A=(1.32202e+13,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*$C] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 6.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -15.10
S298 (cal/mol*K) = -19.59
G298 (kcal/mol) = -9.26
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CC.[Pt](129), CC[Pt](128); CX(22), CHX(25); ! Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for ! O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*$C] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Abstraction_vdW CX(22)+CC.[Pt](129)<=>CHX(25)+CC[Pt](128) 1.322016e+17 0.210 27.823
1148. CC#[Pt](226) + CC.[Pt](129) C2H4X(183) + CC[Pt](128) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+7.7+9.7+10.8
SurfaceArrhenius(A=(1.32202e+13,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 6.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 19.07
S298 (cal/mol*K) = -18.24
G298 (kcal/mol) = 24.50
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CC.[Pt](129), CC[Pt](128); CC#[Pt](226), C2H4X(183); ! Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for ! O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Abstraction_vdW CC#[Pt](226)+CC.[Pt](129)<=>C2H4X(183)+CC[Pt](128) 1.322016e+17 0.210 27.823
1175. CO[Pt](164) + CC[Pt](128) CH2OX(152) + CC.[Pt](129) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+11.3+13.5+14.6
SurfaceArrhenius(A=(9.6e+17,'m^2/(mol*s)'), n=0, Ea=(127.952,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = 7.68
S298 (cal/mol*K) = 40.73
G298 (kcal/mol) = -4.46
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: CC[Pt](128), CC.[Pt](129); CO[Pt](164), CH2OX(152); ! Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Beta_double_vdW CO[Pt](164)+CC[Pt](128)<=>CH2OX(152)+CC.[Pt](129) 9.600000e+21 0.000 30.581
1182. CH2OX(152) + CC[Pt](128) CXHO(26) + CC.[Pt](129) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -43.00 kJ/mol Ea raised from -23.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -11.23
S298 (cal/mol*K) = -3.19
G298 (kcal/mol) = -10.28
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CC[Pt](128), CC.[Pt](129); CH2OX(152), CXHO(26); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -43.00 kJ/mol ! Ea raised from -23.5 to 0.0 kJ/mol. CH2OX(152)+CC[Pt](128)<=>CXHO(26)+CC.[Pt](129) 2.000000e+17 0.000 0.000
1189. CHOX2(223) + CC.[Pt](129) [Pt]CO[Pt](150) + CC[Pt](128) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+7.7+9.7+10.8
SurfaceArrhenius(A=(1.32202e+13,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 6.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 25.37
S298 (cal/mol*K) = -22.00
G298 (kcal/mol) = 31.92
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CC.[Pt](129), CC[Pt](128); CHOX2(223), [Pt]CO[Pt](150); ! Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Abstraction_vdW CHOX2(223)+CC.[Pt](129)<=>[Pt]CO[Pt](150)+CC[Pt](128) 1.322016e+17 0.210 27.823
1192. C2H4X(183) + CC.[Pt](129) CC[Pt](128) + CC[Pt](128) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+7.7+9.7+10.8
SurfaceArrhenius(A=(1.32202e+13,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 6.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -1.29
S298 (cal/mol*K) = -12.61
G298 (kcal/mol) = 2.47
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CC.[Pt](129), CC[Pt](128); C2H4X(183), CC[Pt](128); ! Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Abstraction_vdW C2H4X(183)+CC.[Pt](129)<=>CC[Pt](128)+CC[Pt](128) 1.322016e+17 0.210 27.823
1371. OCX(21) + CC.[Pt](129) CXHO(26) + CC[Pt](128) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+7.7+9.7+10.8
SurfaceArrhenius(A=(1.32202e+13,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 40 used for O-R;*=C=R] Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-R;*=C=R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 25.63
S298 (cal/mol*K) = -21.17
G298 (kcal/mol) = 31.94
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CC.[Pt](129), CC[Pt](128); OCX(21), CXHO(26); ! Average of [From training reaction 40 used for O-R;*=C=R] ! Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-R;*=C=R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Abstraction_vdW OCX(21)+CC.[Pt](129)<=>CXHO(26)+CC[Pt](128) 1.322016e+17 0.210 27.823
1500. C2H2X2(225) + CC.[Pt](129) C2H3X2(224) + CC[Pt](128) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+8.0+10.0+11.1
SurfaceArrhenius(A=(2.64403e+13,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 12.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 0.89
S298 (cal/mol*K) = -24.22
G298 (kcal/mol) = 8.10
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CC.[Pt](129), CC[Pt](128); C2H2X2(225), C2H3X2(224); ! Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 12.0 ! family: Surface_Abstraction_vdW C2H2X2(225)+CC.[Pt](129)<=>C2H3X2(224)+CC[Pt](128) 2.644031e+17 0.210 27.823
1612. CC.[Pt](129) + C3H3X2(483) CC[Pt](128) + C3H4X2(460) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+7.7+9.7+10.8
SurfaceArrhenius(A=(1.32202e+13,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 6.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 5.35
S298 (cal/mol*K) = -23.11
G298 (kcal/mol) = 12.24
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C3H3X2(483), C3H4X2(460); CC.[Pt](129), CC[Pt](128); ! Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for ! O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Abstraction_vdW CC.[Pt](129)+C3H3X2(483)<=>CC[Pt](128)+C3H4X2(460) 1.322016e+17 0.210 27.823
1971. CC.[Pt](129) + C3HX2(578) CC[Pt](128) + C3H2X2(504) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+7.7+9.7+10.8
SurfaceArrhenius(A=(1.32202e+13,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 40 used for O-R;*=C=R] Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-R;*=C=R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -7.51
S298 (cal/mol*K) = -6.88
G298 (kcal/mol) = -5.46
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C3HX2(578), C3H2X2(504); CC.[Pt](129), CC[Pt](128); ! Average of [From training reaction 40 used for O-R;*=C=R] ! Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-R;*=C=R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Abstraction_vdW CC.[Pt](129)+C3HX2(578)<=>CC[Pt](128)+C3H2X2(504) 1.322016e+17 0.210 27.823 DUPLICATE
2342. C2H2OX2(514) + CC.[Pt](129) C2H3OX2(349) + CC[Pt](128) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+7.7+9.7+10.8
SurfaceArrhenius(A=(1.32202e+13,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 6.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 13.17
S298 (cal/mol*K) = -23.83
G298 (kcal/mol) = 20.27
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H2OX2(514), C2H3OX2(349); CC.[Pt](129), CC[Pt](128); ! Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for ! O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Abstraction_vdW C2H2OX2(514)+CC.[Pt](129)<=>C2H3OX2(349)+CC[Pt](128) 1.322016e+17 0.210 27.823
2906. OC#[Pt](208) + CC.[Pt](129) CH2OX(221) + CC[Pt](128) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+7.7+9.7+10.8
SurfaceArrhenius(A=(1.32202e+13,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 6.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 16.46
S298 (cal/mol*K) = -11.44
G298 (kcal/mol) = 19.87
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CC.[Pt](129), CC[Pt](128); OC#[Pt](208), CH2OX(221); ! Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for ! O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Abstraction_vdW OC#[Pt](208)+CC.[Pt](129)<=>CH2OX(221)+CC[Pt](128) 1.322016e+17 0.210 27.823
3259. OC[Pt](165) + CC[Pt](128) CH2OX(152) + CC.[Pt](129) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+12.2+13.9+14.8
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(102.401,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] Euclidian distance = 1.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = -1.30
S298 (cal/mol*K) = 38.33
G298 (kcal/mol) = -12.72
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: CC[Pt](128), CC.[Pt](129); OC[Pt](165), CH2OX(152); ! Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta_double_vdW OC[Pt](165)+CC[Pt](128)<=>CH2OX(152)+CC.[Pt](129) 3.200000e+21 0.000 24.474
3261. CH2OX(221) + CC.[Pt](129) OC[Pt](165) + CC[Pt](128) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+7.7+9.7+10.8
SurfaceArrhenius(A=(1.32202e+13,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 6.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 0.87
S298 (cal/mol*K) = -23.32
G298 (kcal/mol) = 7.82
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CC.[Pt](129), CC[Pt](128); CH2OX(221), OC[Pt](165); ! Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Abstraction_vdW CH2OX(221)+CC.[Pt](129)<=>OC[Pt](165)+CC[Pt](128) 1.322016e+17 0.210 27.823
3603. [H][H].[Pt](112) + CC[Pt](128) HX(19) + CC.[Pt](129) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [H-H;*C-3R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -75.42 kJ/mol Ea raised from -39.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -18.95
S298 (cal/mol*K) = -3.09
G298 (kcal/mol) = -18.03
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CC[Pt](128), CC.[Pt](129); [H][H].[Pt](112), HX(19); ! Estimated using template [Donating;Abstracting] for rate rule [H-H;*C-3R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -75.42 kJ/mol ! Ea raised from -39.6 to 0.0 kJ/mol. [H][H].[Pt](112)+CC[Pt](128)<=>HX(19)+CC.[Pt](129) 2.000000e+17 0.000 0.000
3707. C2H3OX2(349) + CC.[Pt](129) [Pt]CCO[Pt](374) + CC[Pt](128) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+7.7+9.7+10.8
SurfaceArrhenius(A=(1.32202e+13,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 6.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -1.23
S298 (cal/mol*K) = -9.80
G298 (kcal/mol) = 1.69
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H3OX2(349), [Pt]CCO[Pt](374); CC.[Pt](129), CC[Pt](128); ! Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Abstraction_vdW C2H3OX2(349)+CC.[Pt](129)<=>[Pt]CCO[Pt](374)+CC[Pt](128) 1.322016e+17 0.210 27.823
3973. CH2X(151) + CC.[Pt](129) C[Pt](52) + CC[Pt](128) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+7.2+9.3+10.3
SurfaceArrhenius(A=(4.40672e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] Estimated using template [AdsorbateVdW;*=C] for rate rule [C-C;*=C-2R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -2.36
S298 (cal/mol*K) = -16.06
G298 (kcal/mol) = 2.42
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CC.[Pt](129), CC[Pt](128); CH2X(151), C[Pt](52); ! Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-C;*=C-2R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2X(151)+CC.[Pt](129)<=>C[Pt](52)+CC[Pt](128) 4.406719e+16 0.210 27.823 DUPLICATE
3974. CH2X(151) + CC.[Pt](129) C[Pt](52) + CC[Pt](128) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+7.7+9.7+10.8
SurfaceArrhenius(A=(1.32202e+13,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 6.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -2.36
S298 (cal/mol*K) = -16.06
G298 (kcal/mol) = 2.42
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CC.[Pt](129), CC[Pt](128); CH2X(151), C[Pt](52); ! Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Abstraction_vdW CH2X(151)+CC.[Pt](129)<=>C[Pt](52)+CC[Pt](128) 1.322016e+17 0.210 27.823 DUPLICATE
4017. CC.[Pt](129) + C3HX2(578) CC[Pt](128) + C3H2X2(504) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+7.7+9.7+10.8
SurfaceArrhenius(A=(1.32202e+13,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 6.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -7.51
S298 (cal/mol*K) = -6.88
G298 (kcal/mol) = -5.46
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C3HX2(578), C3H2X2(504); CC.[Pt](129), CC[Pt](128); ! Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for ! O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Abstraction_vdW CC.[Pt](129)+C3HX2(578)<=>CC[Pt](128)+C3H2X2(504) 1.322016e+17 0.210 27.823 DUPLICATE
4020. CC.[Pt](129) + C3HX2(578) CC[Pt](128) + C3H2X2(504) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+7.7+9.7+10.8
SurfaceArrhenius(A=(1.32202e+13,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 40 used for O-R;*=C=R] Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-R;*=C=R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -7.51
S298 (cal/mol*K) = -6.88
G298 (kcal/mol) = -5.46
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C3HX2(578), C3H2X2(504); CC.[Pt](129), CC[Pt](128); ! Average of [From training reaction 40 used for O-R;*=C=R] ! Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-R;*=C=R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Abstraction_vdW CC.[Pt](129)+C3HX2(578)<=>CC[Pt](128)+C3H2X2(504) 1.322016e+17 0.210 27.823 DUPLICATE
434. site(18) + site(18) + CH3CHO(15) C2H4OX2(180) Surface_Adsorption_Bidentate
T/[K] 500100015002000
Sticking Coefficient +0.83+0.83+0.83+0.83
StickingCoefficient(A=0.83, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 1 used for Adsorbate;VacantSite1;VacantSite2 Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Bidentate""")
H298 (kcal/mol) = -27.19
S298 (cal/mol*K) = -41.48
G298 (kcal/mol) = -14.83
! Template reaction: Surface_Adsorption_Bidentate ! Flux pairs: site(18), C2H4OX2(180); site(18), C2H4OX2(180); CH3CHO(15), C2H4OX2(180); ! From training reaction 1 used for Adsorbate;VacantSite1;VacantSite2 ! Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Bidentate site(18)+site(18)+CH3CHO(15)<=>C2H4OX2(180) 8.300e-01 0.000 0.000 STICK
604. C2H4OX2(180) OX(20) + C2H4X(183) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+7.2+9.0+9.9
SurfaceArrhenius(A=(2.202e+12,'1/s'), n=0.09, Ea=(103.497,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 1 used for Combined Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = 7.71
S298 (cal/mol*K) = -5.57
G298 (kcal/mol) = 9.37
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: C2H4OX2(180), C2H4X(183); C2H4OX2(180), OX(20); ! From training reaction 1 used for Combined ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation C2H4OX2(180)<=>OX(20)+C2H4X(183) 2.202000e+12 0.090 24.736
733. O.[Pt](111) + C2H3OX2(242) HOX(23) + C2H4OX2(180) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+7.2+9.3+10.3
SurfaceArrhenius(A=(4.40672e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 40 used for O-R;*=C=R] Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 10.49
S298 (cal/mol*K) = -13.75
G298 (kcal/mol) = 14.59
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H3OX2(242), C2H4OX2(180); O.[Pt](111), HOX(23); ! Average of [From training reaction 40 used for O-R;*=C=R] ! Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O.[Pt](111)+C2H3OX2(242)<=>HOX(23)+C2H4OX2(180) 4.406719e+16 0.210 27.823
736. site(18) + C2H4OX2(180) HX(19) + C2H3OX2(242) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.1+13.9+15.2+15.9
SurfaceArrhenius(A=(9.73e+15,'m^2/(mol*s)'), n=0.512, Ea=(69.7075,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 60 used for C-H_Bidentate;VacantSite Exact match found for rate rule [C-H_Bidentate;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -15.32
S298 (cal/mol*K) = -2.88
G298 (kcal/mol) = -14.47
! Template reaction: Surface_Dissociation ! Flux pairs: C2H4OX2(180), HX(19); C2H4OX2(180), C2H3OX2(242); ! From training reaction 60 used for C-H_Bidentate;VacantSite ! Exact match found for rate rule [C-H_Bidentate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(18)+C2H4OX2(180)<=>HX(19)+C2H3OX2(242) 9.730000e+19 0.512 16.660
738. CH2X(151) + C2H4OX2(180) C[Pt](52) + C2H3OX2(242) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.5+17.0+17.2+17.2
SurfaceArrhenius(A=(2.14108e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -65.42 kJ/mol""")
H298 (kcal/mol) = -15.50
S298 (cal/mol*K) = 0.47
G298 (kcal/mol) = -15.64
! Template reaction: Surface_Abstraction ! Flux pairs: CH2X(151), C[Pt](52); C2H4OX2(180), C2H3OX2(242); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -65.42 kJ/mol CH2X(151)+C2H4OX2(180)<=>C[Pt](52)+C2H3OX2(242) 2.141079e+21 0.051 2.271
741. OX(20) + C2H4OX2(180) HOX(23) + C2H3OX2(242) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 39 used for O;*-C-H Exact match found for rate rule [O;*-C-H] Euclidian distance = 0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions matched explicit rate rules, but this direction has a rule with a lower rank (1 vs 3). dGrxn(298 K) = -31.51 kJ/mol""")
H298 (kcal/mol) = -7.94
S298 (cal/mol*K) = -1.39
G298 (kcal/mol) = -7.53
! Template reaction: Surface_Abstraction ! Flux pairs: OX(20), HOX(23); C2H4OX2(180), C2H3OX2(242); ! From training reaction 39 used for O;*-C-H ! Exact match found for rate rule [O;*-C-H] ! Euclidian distance = 0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions matched explicit rate rules, but this direction has a rule with a lower rank (1 vs 3). ! dGrxn(298 K) = -31.51 kJ/mol OX(20)+C2H4OX2(180)<=>HOX(23)+C2H3OX2(242) 3.298000e+21 0.000 0.000
744. C.[Pt](53) + C2H3OX2(242) C[Pt](52) + C2H4OX2(180) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+7.5+9.6+10.6
SurfaceArrhenius(A=(8.81344e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 16.85
S298 (cal/mol*K) = -26.17
G298 (kcal/mol) = 24.65
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H3OX2(242), C2H4OX2(180); C.[Pt](53), C[Pt](52); ! Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW C.[Pt](53)+C2H3OX2(242)<=>C[Pt](52)+C2H4OX2(180) 8.813437e+16 0.210 27.823
770. CHX(25) + C2H4OX2(180) CH2X(151) + C2H3OX2(242) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+17.1+17.5+17.7
SurfaceArrhenius(A=(1.20462e+18,'m^2/(mol*s)'), n=0.0505, Ea=(21.2,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 26 used for C#*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C#*;*R-H] for rate rule [C#*;*-C-H] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -21.38 kJ/mol""")
H298 (kcal/mol) = -5.68
S298 (cal/mol*K) = -1.92
G298 (kcal/mol) = -5.11
! Template reaction: Surface_Abstraction ! Flux pairs: CHX(25), CH2X(151); C2H4OX2(180), C2H3OX2(242); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 26 used for C#*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C#*;*R-H] for rate rule [C#*;*-C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -21.38 kJ/mol CHX(25)+C2H4OX2(180)<=>CH2X(151)+C2H3OX2(242) 1.204624e+22 0.051 5.067
777. CX(22) + C2H4OX2(180) CHX(25) + C2H3OX2(242) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+13.9+14.9+15.4
SurfaceArrhenius(A=(2.83093e+17,'m^2/(mol*s)'), n=-0.156, Ea=(59.45,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 28 used for C$*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C$*;*R-H] for rate rule [C$*;*-C-H] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -114.31 kJ/mol""")
H298 (kcal/mol) = -28.23
S298 (cal/mol*K) = -3.06
G298 (kcal/mol) = -27.32
! Template reaction: Surface_Abstraction ! Flux pairs: CX(22), CHX(25); C2H4OX2(180), C2H3OX2(242); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 28 used for C$*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C$*;*R-H] for rate rule [C$*;*-C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -114.31 kJ/mol CX(22)+C2H4OX2(180)<=>CHX(25)+C2H3OX2(242) 2.830926e+21 -0.156 14.209
781. C2H3OX2(242) + C2H4X(183) CC#[Pt](226) + C2H4OX2(180) 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=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [Average of [From training reaction 24 used for C=*;*OH]] Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -26.94 kJ/mol""")
H298 (kcal/mol) = -5.93
S298 (cal/mol*K) = 1.70
G298 (kcal/mol) = -6.44
! Template reaction: Surface_Abstraction ! Flux pairs: C2H3OX2(242), CC#[Pt](226); C2H4X(183), C2H4OX2(180); ! Average of [Average of [From training reaction 24 used for C=*;*OH]] ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -26.94 kJ/mol C2H3OX2(242)+C2H4X(183)<=>CC#[Pt](226)+C2H4OX2(180) 1.390000e+21 0.101 4.541 DUPLICATE
784. C2H3OX2(242) + C2H4X(183) CC#[Pt](226) + C2H4OX2(180) 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=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 24 used for C=*;*OH] Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -26.94 kJ/mol""")
H298 (kcal/mol) = -5.93
S298 (cal/mol*K) = 1.70
G298 (kcal/mol) = -6.44
! Template reaction: Surface_Abstraction ! Flux pairs: C2H4X(183), CC#[Pt](226); C2H3OX2(242), C2H4OX2(180); ! Average of [From training reaction 24 used for C=*;*OH] ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -26.94 kJ/mol C2H3OX2(242)+C2H4X(183)<=>CC#[Pt](226)+C2H4OX2(180) 1.390000e+21 0.101 4.541 DUPLICATE
925. CH2OX(152) + C2H4OX2(180) CO[Pt](164) + C2H3OX2(242) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 43 used for O=C;*C-H Exact match found for rate rule [O=C;*C-H] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -20.81
S298 (cal/mol*K) = -24.19
G298 (kcal/mol) = -13.60
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: C2H4OX2(180), C2H3OX2(242); CH2OX(152), CO[Pt](164); ! From training reaction 43 used for O=C;*C-H ! Exact match found for rate rule [O=C;*C-H] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX(152)+C2H4OX2(180)<=>CO[Pt](164)+C2H3OX2(242) 1.814000e+20 0.000 9.685
985. CH2OX(152) + C2H3OX2(242) CXHO(26) + C2H4OX2(180) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+7.2+9.3+10.3
SurfaceArrhenius(A=(4.40672e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 1.91
S298 (cal/mol*K) = -19.72
G298 (kcal/mol) = 7.78
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H3OX2(242), C2H4OX2(180); CH2OX(152), CXHO(26); ! Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2OX(152)+C2H3OX2(242)<=>CXHO(26)+C2H4OX2(180) 4.406719e+16 0.210 27.823
1064. [Pt]CO[Pt](150) + C2H4X(183) CH2X(151) + C2H4OX2(180) 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=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [Average of [From training reaction 24 used for C=*;*OH]] Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -70.78 kJ/mol""")
H298 (kcal/mol) = -14.58
S298 (cal/mol*K) = 7.84
G298 (kcal/mol) = -16.92
! Template reaction: Surface_Abstraction ! Flux pairs: [Pt]CO[Pt](150), CH2X(151); C2H4X(183), C2H4OX2(180); ! Average of [Average of [From training reaction 24 used for C=*;*OH]] ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -70.78 kJ/mol [Pt]CO[Pt](150)+C2H4X(183)<=>CH2X(151)+C2H4OX2(180) 1.390000e+21 0.101 4.541
1080. [Pt]CO[Pt](150) + C2H3OX2(242) CHOX2(223) + C2H4OX2(180) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.8+17.3+17.5+17.6
SurfaceArrhenius(A=(4.28216e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -58.00 kJ/mol""")
H298 (kcal/mol) = -12.23
S298 (cal/mol*K) = 5.47
G298 (kcal/mol) = -13.86
! Template reaction: Surface_Abstraction ! Flux pairs: [Pt]CO[Pt](150), CHOX2(223); C2H3OX2(242), C2H4OX2(180); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -58.00 kJ/mol [Pt]CO[Pt](150)+C2H3OX2(242)<=>CHOX2(223)+C2H4OX2(180) 4.282158e+21 0.051 2.271
1166. C2H4X(183) + C2H4OX2(180) C2H3OX2(242) + CC[Pt](128) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.5+17.0+17.2+17.2
SurfaceArrhenius(A=(2.14108e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -65.23 kJ/mol""")
H298 (kcal/mol) = -14.42
S298 (cal/mol*K) = 3.92
G298 (kcal/mol) = -15.59
! Template reaction: Surface_Abstraction ! Flux pairs: C2H4X(183), CC[Pt](128); C2H4OX2(180), C2H3OX2(242); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -65.23 kJ/mol C2H4X(183)+C2H4OX2(180)<=>C2H3OX2(242)+CC[Pt](128) 2.141079e+21 0.051 2.271
1208. site(18) + C2H4OX2(180) CHOX2(223) + C[Pt](52) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Average of [From training reaction 48 used for C-H;VacantSite + Average of [From training reaction 4 used for C-OH;VacantSite]] Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 1.66
S298 (cal/mol*K) = -5.64
G298 (kcal/mol) = 3.34
! Template reaction: Surface_Dissociation ! Flux pairs: C2H4OX2(180), C[Pt](52); C2H4OX2(180), CHOX2(223); ! Average of [From training reaction 48 used for C-H;VacantSite + Average of [From training reaction 4 used for C-OH;VacantSite]] ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(18)+C2H4OX2(180)<=>CHOX2(223)+C[Pt](52) 7.359755e+22 -0.106 6.489
1211. CHOX2(223) + C.[Pt](53) HX(19) + C2H4OX2(180) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+7.5+9.6+10.6
SurfaceArrhenius(A=(8.81344e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -0.14
S298 (cal/mol*K) = -23.41
G298 (kcal/mol) = 6.84
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CHOX2(223), C2H4OX2(180); C.[Pt](53), HX(19); ! Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW CHOX2(223)+C.[Pt](53)<=>HX(19)+C2H4OX2(180) 8.813437e+16 0.210 27.823
1242. CHX(25) + C2H4OX2(180) CHOX2(223) + C2H4X(183) 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=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [Average of [From training reaction 26 used for C#*;*OH]] Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -8.60 kJ/mol""")
H298 (kcal/mol) = -3.33
S298 (cal/mol*K) = -4.29
G298 (kcal/mol) = -2.05
! Template reaction: Surface_Abstraction ! Flux pairs: CHX(25), CHOX2(223); C2H4OX2(180), C2H4X(183); ! Average of [Average of [From training reaction 26 used for C#*;*OH]] ! Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -8.60 kJ/mol CHX(25)+C2H4OX2(180)<=>CHOX2(223)+C2H4X(183) 4.400000e+22 0.101 10.134 DUPLICATE
1244. CHX(25) + C2H4OX2(180) CHOX2(223) + C2H4X(183) 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=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [Average of [From training reaction 26 used for C#*;*OH]] Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -8.60 kJ/mol""")
H298 (kcal/mol) = -3.33
S298 (cal/mol*K) = -4.29
G298 (kcal/mol) = -2.05
! Template reaction: Surface_Abstraction ! Flux pairs: CHX(25), C2H4X(183); C2H4OX2(180), CHOX2(223); ! Average of [Average of [From training reaction 26 used for C#*;*OH]] ! Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -8.60 kJ/mol CHX(25)+C2H4OX2(180)<=>CHOX2(223)+C2H4X(183) 4.400000e+22 0.101 10.134 DUPLICATE
1250. CX(22) + C2H4OX2(180) CHOX2(223) + CC#[Pt](226) 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=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [Average of [From training reaction 28 used for C$*;*OH]] Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -149.86 kJ/mol""")
H298 (kcal/mol) = -37.50
S298 (cal/mol*K) = -5.65
G298 (kcal/mol) = -35.82
! Template reaction: Surface_Abstraction ! Flux pairs: CX(22), CC#[Pt](226); C2H4OX2(180), CHOX2(223); ! Average of [Average of [From training reaction 28 used for C$*;*OH]] ! Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -149.86 kJ/mol CX(22)+C2H4OX2(180)<=>CHOX2(223)+CC#[Pt](226) 2.430000e+21 -0.312 28.418
1254. OCX(21) + C2H4OX2(180) CHOX2(223) + C2H3OX(182) 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=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [Average of [From training reaction 24 used for C=*;*OH]] Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -7.78 kJ/mol""")
H298 (kcal/mol) = -1.36
S298 (cal/mol*K) = 1.69
G298 (kcal/mol) = -1.86
! Template reaction: Surface_Abstraction ! Flux pairs: OCX(21), C2H3OX(182); C2H4OX2(180), CHOX2(223); ! Average of [Average of [From training reaction 24 used for C=*;*OH]] ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -7.78 kJ/mol OCX(21)+C2H4OX2(180)<=>CHOX2(223)+C2H3OX(182) 1.390000e+21 0.101 4.541
1277. CHOX2(223) + CO[Pt](164) OX(20) + C2H4OX2(180) 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=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [Average of [From training reaction 24 used for C=*;*OH]] Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -32.22 kJ/mol""")
H298 (kcal/mol) = -6.08
S298 (cal/mol*K) = 5.43
G298 (kcal/mol) = -7.70
! Template reaction: Surface_Abstraction ! Flux pairs: CO[Pt](164), OX(20); CHOX2(223), C2H4OX2(180); ! Average of [Average of [From training reaction 24 used for C=*;*OH]] ! Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -32.22 kJ/mol CHOX2(223)+CO[Pt](164)<=>OX(20)+C2H4OX2(180) 1.390000e+21 0.101 4.541
1294. CH2X(151) + C2H4OX2(180) CHOX2(223) + CC[Pt](128) 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=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [Average of [From training reaction 24 used for C=*;*OH]] Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -52.45 kJ/mol""")
H298 (kcal/mol) = -12.07
S298 (cal/mol*K) = 1.56
G298 (kcal/mol) = -12.54
! Template reaction: Surface_Abstraction ! Flux pairs: CH2X(151), CC[Pt](128); C2H4OX2(180), CHOX2(223); ! Average of [Average of [From training reaction 24 used for C=*;*OH]] ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -52.45 kJ/mol CH2X(151)+C2H4OX2(180)<=>CHOX2(223)+CC[Pt](128) 1.390000e+21 0.101 4.541
1345. CXHO(26) + C2H3OX2(242) OCX(21) + C2H4OX2(180) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.5+17.0+17.2+17.2
SurfaceArrhenius(A=(2.14108e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -58.06 kJ/mol""")
H298 (kcal/mol) = -12.50
S298 (cal/mol*K) = 4.63
G298 (kcal/mol) = -13.88
! Template reaction: Surface_Abstraction ! Flux pairs: CXHO(26), OCX(21); C2H3OX2(242), C2H4OX2(180); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -58.06 kJ/mol CXHO(26)+C2H3OX2(242)<=>OCX(21)+C2H4OX2(180) 2.141079e+21 0.051 2.271
1461. C2H2X2(225) + C2H4OX2(180) C2H3X2(224) + C2H3OX2(242) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.8+17.3+17.5+17.6
SurfaceArrhenius(A=(4.28216e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -41.67 kJ/mol""")
H298 (kcal/mol) = -12.25
S298 (cal/mol*K) = -7.68
G298 (kcal/mol) = -9.96
! Template reaction: Surface_Abstraction ! Flux pairs: C2H2X2(225), C2H3X2(224); C2H4OX2(180), C2H3OX2(242); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -41.67 kJ/mol C2H2X2(225)+C2H4OX2(180)<=>C2H3X2(224)+C2H3OX2(242) 4.282158e+21 0.051 2.271
1580. C2H4OX2(180) + C3H3X2(483) C2H3OX2(242) + C3H4X2(460) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+17.1+17.5+17.7
SurfaceArrhenius(A=(1.20462e+18,'m^2/(mol*s)'), n=0.0505, Ea=(21.2,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 26 used for C#*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C#*;*R-H] for rate rule [C#*;*-C-H] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -24.37 kJ/mol""")
H298 (kcal/mol) = -7.78
S298 (cal/mol*K) = -6.58
G298 (kcal/mol) = -5.82
! Template reaction: Surface_Abstraction ! Flux pairs: C3H3X2(483), C3H4X2(460); C2H4OX2(180), C2H3OX2(242); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 26 used for C#*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C#*;*R-H] for rate rule [C#*;*-C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -24.37 kJ/mol C2H4OX2(180)+C3H3X2(483)<=>C2H3OX2(242)+C3H4X2(460) 1.204624e+22 0.051 5.067
1735. C2H3OX2(242) + C3H3X2(483) C2H4OX2(180) + C3H2X2(504) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.0+14.4+15.5+16.1
SurfaceArrhenius(A=(6.4e+17,'m^2/(mol*s)'), n=0, Ea=(65.3296,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -16.27
S298 (cal/mol*K) = 7.82
G298 (kcal/mol) = -18.60
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: C3H3X2(483), C3H2X2(504); C2H3OX2(242), C2H4OX2(180); ! Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Beta C2H3OX2(242)+C3H3X2(483)<=>C2H4OX2(180)+C3H2X2(504) 6.400000e+21 0.000 15.614
1925. C2H4OX2(180) + C3HX2(578) C2H3OX2(242) + C3H2X2(504) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.5+17.0+17.2+17.2
SurfaceArrhenius(A=(2.14108e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -98.39 kJ/mol""")
H298 (kcal/mol) = -20.64
S298 (cal/mol*K) = 9.65
G298 (kcal/mol) = -23.52
! Template reaction: Surface_Abstraction ! Flux pairs: C3HX2(578), C3H2X2(504); C2H4OX2(180), C2H3OX2(242); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -98.39 kJ/mol C2H4OX2(180)+C3HX2(578)<=>C2H3OX2(242)+C3H2X2(504) 2.141079e+21 0.051 2.271 DUPLICATE
2301. C2H3OX2(242) + C2H3OX2(349) C2H2OX2(514) + C2H4OX2(180) 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=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 24 used for C=*;*OH] Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -9.24 kJ/mol""")
H298 (kcal/mol) = -0.03
S298 (cal/mol*K) = 7.29
G298 (kcal/mol) = -2.21
! Template reaction: Surface_Abstraction ! Flux pairs: C2H3OX2(349), C2H2OX2(514); C2H3OX2(242), C2H4OX2(180); ! Average of [From training reaction 24 used for C=*;*OH] ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -9.24 kJ/mol C2H3OX2(242)+C2H3OX2(349)<=>C2H2OX2(514)+C2H4OX2(180) 1.390000e+21 0.101 4.541
2696. CH2OX(221) + C2H4OX2(180) CH2O2X2(409) + C2H4X(183) 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=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [Average of [From training reaction 24 used for C=*;*OH]] Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -239.42 kJ/mol""")
H298 (kcal/mol) = -61.19
S298 (cal/mol*K) = -13.32
G298 (kcal/mol) = -57.22
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX(221), CH2O2X2(409); C2H4OX2(180), C2H4X(183); ! Average of [Average of [From training reaction 24 used for C=*;*OH]] ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -239.42 kJ/mol CH2OX(221)+C2H4OX2(180)<=>CH2O2X2(409)+C2H4X(183) 1.390000e+21 0.101 4.541
2876. CH2OX(221) + C2H3OX2(242) OC#[Pt](208) + C2H4OX2(180) 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=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 24 used for C=*;*OH] Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -7.58 kJ/mol""")
H298 (kcal/mol) = -3.33
S298 (cal/mol*K) = -5.09
G298 (kcal/mol) = -1.81
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX(221), OC#[Pt](208); C2H3OX2(242), C2H4OX2(180); ! Average of [From training reaction 24 used for C=*;*OH] ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -7.58 kJ/mol CH2OX(221)+C2H3OX2(242)<=>OC#[Pt](208)+C2H4OX2(180) 1.390000e+21 0.101 4.541
2880. CH2OX(221) + C2H3OX2(242) CXHO(26) + C2H4OX2(180) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+10.4+12.8+14.0
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(135.097,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] Euclidian distance = 1.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = 1.47
S298 (cal/mol*K) = -4.71
G298 (kcal/mol) = 2.88
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: C2H3OX2(242), C2H4OX2(180); CH2OX(221), CXHO(26); ! Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta CH2OX(221)+C2H3OX2(242)<=>CXHO(26)+C2H4OX2(180) 3.200000e+21 0.000 32.289
3030. OC#[Pt](208) + C2H3OX2(242) OCX(21) + C2H4OX2(180) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+12.3+14.1+14.9
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(99.0468,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] Euclidian distance = 1.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = -7.69
S298 (cal/mol*K) = 5.01
G298 (kcal/mol) = -9.19
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: C2H3OX2(242), C2H4OX2(180); OC#[Pt](208), OCX(21); ! Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta OC#[Pt](208)+C2H3OX2(242)<=>OCX(21)+C2H4OX2(180) 3.200000e+21 0.000 23.673
3236. CH2OX(221) + C2H4OX2(180) OC[Pt](165) + C2H3OX2(242) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.5+17.0+17.2+17.2
SurfaceArrhenius(A=(2.14108e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -42.86 kJ/mol""")
H298 (kcal/mol) = -12.27
S298 (cal/mol*K) = -6.79
G298 (kcal/mol) = -10.24
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX(221), OC[Pt](165); C2H4OX2(180), C2H3OX2(242); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -42.86 kJ/mol CH2OX(221)+C2H4OX2(180)<=>OC[Pt](165)+C2H3OX2(242) 2.141079e+21 0.051 2.271
3238. CH2OX(152) + C2H4OX2(180) OC[Pt](165) + C2H3OX2(242) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Average of [Average of [From training reaction 43 used for O=C;*C-H]] Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -11.83
S298 (cal/mol*K) = -21.80
G298 (kcal/mol) = -5.34
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: C2H4OX2(180), C2H3OX2(242); CH2OX(152), OC[Pt](165); ! Average of [Average of [From training reaction 43 used for O=C;*C-H]] ! Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX(152)+C2H4OX2(180)<=>OC[Pt](165)+C2H3OX2(242) 1.814000e+20 0.000 9.685
3601. [H][H].[Pt](112) + C2H3OX2(242) HX(19) + C2H4OX2(180) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+7.2+9.3+10.3
SurfaceArrhenius(A=(4.40672e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] Estimated using template [AdsorbateVdW;*=C] for rate rule [H-H;*=C-2R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -5.82
S298 (cal/mol*K) = -19.63
G298 (kcal/mol) = 0.03
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H3OX2(242), C2H4OX2(180); [H][H].[Pt](112), HX(19); ! Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] ! Estimated using template [AdsorbateVdW;*=C] for rate rule [H-H;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW [H][H].[Pt](112)+C2H3OX2(242)<=>HX(19)+C2H4OX2(180) 4.406719e+16 0.210 27.823
3615. [Pt]CCO[Pt](374) C2H4OX2(180) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+9.5+10.6+11.1
SurfaceArrhenius(A=(5e+12,'s^-1'), n=0, Ea=(60.5233,'kJ/mol'), T0=(1,'K'), comment="""Average of [From training reaction 1 used for *nC4 + From training reaction 2 used for *nC6 + From training reaction 3 used for *nC8] Estimated using an average for rate rule [*C] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Migration""")
H298 (kcal/mol) = -11.78
S298 (cal/mol*K) = -16.13
G298 (kcal/mol) = -6.97
! Template reaction: Surface_Migration ! Flux pairs: [Pt]CCO[Pt](374), C2H4OX2(180); ! Average of [From training reaction 1 used for *nC4 + From training reaction 2 used for *nC6 + From training reaction 3 used for *nC8] ! Estimated using an average for rate rule [*C] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Migration [Pt]CCO[Pt](374)<=>C2H4OX2(180) 5.000000e+12 0.000 14.465
3687. C2H3OX2(349) + C2H4OX2(180) C2H3OX2(242) + [Pt]CCO[Pt](374) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.5+17.0+17.2+17.2
SurfaceArrhenius(A=(2.14108e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -68.51 kJ/mol""")
H298 (kcal/mol) = -14.37
S298 (cal/mol*K) = 6.73
G298 (kcal/mol) = -16.37
! Template reaction: Surface_Abstraction ! Flux pairs: C2H3OX2(349), [Pt]CCO[Pt](374); C2H4OX2(180), C2H3OX2(242); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -68.51 kJ/mol C2H3OX2(349)+C2H4OX2(180)<=>C2H3OX2(242)+[Pt]CCO[Pt](374) 2.141079e+21 0.051 2.271
3985. C2H3OX2(242) + CC.[Pt](129) C2H4OX2(180) + CC[Pt](128) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+7.7+9.7+10.8
SurfaceArrhenius(A=(1.32202e+13,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 6.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 13.13
S298 (cal/mol*K) = -16.53
G298 (kcal/mol) = 18.06
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H3OX2(242), C2H4OX2(180); CC.[Pt](129), CC[Pt](128); ! Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Abstraction_vdW C2H3OX2(242)+CC.[Pt](129)<=>C2H4OX2(180)+CC[Pt](128) 1.322016e+17 0.210 27.823
3998. CHOX2(223) + CC.[Pt](129) C[Pt](52) + C2H4OX2(180) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+7.2+9.3+10.3
SurfaceArrhenius(A=(4.40672e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] Estimated using template [AdsorbateVdW;*=C] for rate rule [C-C;*=C-2R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 9.71
S298 (cal/mol*K) = -17.62
G298 (kcal/mol) = 14.96
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CC.[Pt](129), C2H4OX2(180); CHOX2(223), C[Pt](52); ! Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-C;*=C-2R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CHOX2(223)+CC.[Pt](129)<=>C[Pt](52)+C2H4OX2(180) 4.406719e+16 0.210 27.823
4087. CHX(25) + C2H4OX2(180) CHOX2(223) + C2H4X(183) 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=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [Average of [From training reaction 26 used for C#*;*OH]] Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -8.60 kJ/mol""")
H298 (kcal/mol) = -3.33
S298 (cal/mol*K) = -4.29
G298 (kcal/mol) = -2.05
! Template reaction: Surface_Abstraction ! Flux pairs: C2H4OX2(180), C2H4X(183); CHX(25), CHOX2(223); ! Average of [Average of [From training reaction 26 used for C#*;*OH]] ! Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -8.60 kJ/mol CHX(25)+C2H4OX2(180)<=>CHOX2(223)+C2H4X(183) 4.400000e+22 0.101 10.134 DUPLICATE
4088. CHX(25) + C2H4OX2(180) CHOX2(223) + C2H4X(183) 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=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [Average of [From training reaction 26 used for C#*;*OH]] Estimated using template [C#*;Donating] for rate rule [C#*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -8.60 kJ/mol""")
H298 (kcal/mol) = -3.33
S298 (cal/mol*K) = -4.29
G298 (kcal/mol) = -2.05
! Template reaction: Surface_Abstraction ! Flux pairs: C2H4OX2(180), CHOX2(223); CHX(25), C2H4X(183); ! Average of [Average of [From training reaction 26 used for C#*;*OH]] ! Estimated using template [C#*;Donating] for rate rule [C#*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -8.60 kJ/mol CHX(25)+C2H4OX2(180)<=>CHOX2(223)+C2H4X(183) 4.400000e+22 0.101 10.134 DUPLICATE
4096. C2H3OX2(242) + C2H4X(183) CC#[Pt](226) + C2H4OX2(180) 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=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [Average of [From training reaction 24 used for C=*;*OH]] Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -26.94 kJ/mol""")
H298 (kcal/mol) = -5.93
S298 (cal/mol*K) = 1.70
G298 (kcal/mol) = -6.44
! Template reaction: Surface_Abstraction ! Flux pairs: C2H4X(183), C2H4OX2(180); C2H3OX2(242), CC#[Pt](226); ! Average of [Average of [From training reaction 24 used for C=*;*OH]] ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -26.94 kJ/mol C2H3OX2(242)+C2H4X(183)<=>CC#[Pt](226)+C2H4OX2(180) 1.390000e+21 0.101 4.541 DUPLICATE
4098. C2H3OX2(242) + C2H4X(183) CC#[Pt](226) + C2H4OX2(180) 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=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 24 used for C=*;*OH] Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -26.94 kJ/mol""")
H298 (kcal/mol) = -5.93
S298 (cal/mol*K) = 1.70
G298 (kcal/mol) = -6.44
! Template reaction: Surface_Abstraction ! Flux pairs: C2H3OX2(242), C2H4OX2(180); C2H4X(183), CC#[Pt](226); ! Average of [From training reaction 24 used for C=*;*OH] ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -26.94 kJ/mol C2H3OX2(242)+C2H4X(183)<=>CC#[Pt](226)+C2H4OX2(180) 1.390000e+21 0.101 4.541 DUPLICATE
4179. C2H4OX2(180) + C3HX2(578) C2H3OX2(242) + C3H2X2(504) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+17.1+17.5+17.7
SurfaceArrhenius(A=(1.20462e+18,'m^2/(mol*s)'), n=0.0505, Ea=(21.2,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 26 used for C#*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C#*;*R-H] for rate rule [C#*;*-C-H] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -98.39 kJ/mol""")
H298 (kcal/mol) = -20.64
S298 (cal/mol*K) = 9.65
G298 (kcal/mol) = -23.52
! Template reaction: Surface_Abstraction ! Flux pairs: C2H4OX2(180), C2H3OX2(242); C3HX2(578), C3H2X2(504); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 26 used for C#*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C#*;*R-H] for rate rule [C#*;*-C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -98.39 kJ/mol C2H4OX2(180)+C3HX2(578)<=>C2H3OX2(242)+C3H2X2(504) 1.204624e+22 0.051 5.067 DUPLICATE
4183. C2H4OX2(180) + C3HX2(578) C2H3OX2(242) + C3H2X2(504) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.5+17.0+17.2+17.2
SurfaceArrhenius(A=(2.14108e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -98.39 kJ/mol""")
H298 (kcal/mol) = -20.64
S298 (cal/mol*K) = 9.65
G298 (kcal/mol) = -23.52
! Template reaction: Surface_Abstraction ! Flux pairs: C2H4OX2(180), C2H3OX2(242); C3HX2(578), C3H2X2(504); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 24 used for C=*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -98.39 kJ/mol C2H4OX2(180)+C3HX2(578)<=>C2H3OX2(242)+C3H2X2(504) 2.141079e+21 0.051 2.271 DUPLICATE
439. site(18) + CH3CHO(15) C2H4OX(184) Surface_Adsorption_vdW
T/[K] 500100015002000
Sticking Coefficient +0.10+0.10+0.10+0.10
StickingCoefficient(A=0.1, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Average of [Average of [From training reaction 5 used for H2O;VacantSite]] Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_vdW""")
H298 (kcal/mol) = -17.11
S298 (cal/mol*K) = -32.28
G298 (kcal/mol) = -7.49
! Template reaction: Surface_Adsorption_vdW ! Flux pairs: site(18), C2H4OX(184); CH3CHO(15), C2H4OX(184); ! Average of [Average of [From training reaction 5 used for H2O;VacantSite]] ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_vdW site(18)+CH3CHO(15)<=>C2H4OX(184) 1.000e-01 0.000 0.000 STICK
605. site(18) + C2H4OX(184) OX(20) + C2H4X(183) Surface_Dissociation_Double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.0+3.6+7.8+9.9
SurfaceArrhenius(A=(1.641e+16,'m^2/(mol*s)'), n=0, Ea=(241.213,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 35 used for OC;VacantSite Exact match found for rate rule [OC;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Double_vdW""")
H298 (kcal/mol) = -2.37
S298 (cal/mol*K) = -14.77
G298 (kcal/mol) = 2.03
! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: C2H4OX(184), C2H4X(183); C2H4OX(184), OX(20); ! From training reaction 35 used for OC;VacantSite ! Exact match found for rate rule [OC;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Double_vdW site(18)+C2H4OX(184)<=>OX(20)+C2H4X(183) 1.641000e+20 0.000 57.651
669. HOX(23) + C2H4OX(184) O.[Pt](111) + C2H3OX(182) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*O-H] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -88.84 kJ/mol Ea raised from -36.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -17.41
S298 (cal/mol*K) = 12.82
G298 (kcal/mol) = -21.23
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: C2H4OX(184), C2H3OX(182); HOX(23), O.[Pt](111); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*O-H] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -88.84 kJ/mol ! Ea raised from -36.4 to 0.0 kJ/mol. HOX(23)+C2H4OX(184)<=>O.[Pt](111)+C2H3OX(182) 1.000000e+17 0.000 0.000
672. site(18) + C2H4OX(184) HX(19) + C2H3OX(182) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.0+13.9+14.9+15.4
SurfaceArrhenius(A=(3.85e+20,'cm^2/(mol*s)'), n=0.087, Ea=(55.8,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 12 used for C-H;VacantSite Exact match found for rate rule [C-H;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -22.25
S298 (cal/mol*K) = -3.81
G298 (kcal/mol) = -21.11
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: C2H4OX(184), HX(19); C2H4OX(184), C2H3OX(182); ! From training reaction 12 used for C-H;VacantSite ! Exact match found for rate rule [C-H;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_vdW site(18)+C2H4OX(184)<=>HX(19)+C2H3OX(182) 3.850000e+20 0.087 13.337
677. CH2X(151) + C2H4OX(184) C[Pt](52) + C2H3OX(182) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+6.9+9.0+10.0
SurfaceArrhenius(A=(2.20336e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -22.42
S298 (cal/mol*K) = -0.46
G298 (kcal/mol) = -22.28
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H4OX(184), C2H3OX(182); CH2X(151), C[Pt](52); ! Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW CH2X(151)+C2H4OX(184)<=>C[Pt](52)+C2H3OX(182) 2.203359e+16 0.210 27.823
684. OX(20) + C2H4OX(184) HOX(23) + C2H3OX(182) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 21 used for C-R;*=O Exact match found for rate rule [C-R;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -14.87
S298 (cal/mol*K) = -2.32
G298 (kcal/mol) = -14.18
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H4OX(184), C2H3OX(182); OX(20), HOX(23); ! From training reaction 21 used for C-R;*=O ! Exact match found for rate rule [C-R;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW OX(20)+C2H4OX(184)<=>HOX(23)+C2H3OX(182) 1.405000e+24 -0.101 22.156
688. C[Pt](52) + C2H4OX(184) C.[Pt](53) + C2H3OX(182) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -130.93 kJ/mol Ea raised from -49.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -23.77
S298 (cal/mol*K) = 25.24
G298 (kcal/mol) = -31.29
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: C2H4OX(184), C2H3OX(182); C[Pt](52), C.[Pt](53); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -130.93 kJ/mol ! Ea raised from -49.7 to 0.0 kJ/mol. C[Pt](52)+C2H4OX(184)<=>C.[Pt](53)+C2H3OX(182) 1.000000e+17 0.000 0.000
702. CHX(25) + C2H4OX(184) CH2X(151) + C2H3OX(182) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+6.9+9.0+10.0
SurfaceArrhenius(A=(2.20336e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#CH] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -12.61
S298 (cal/mol*K) = -2.85
G298 (kcal/mol) = -11.76
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H4OX(184), C2H3OX(182); CHX(25), CH2X(151); ! Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for ! O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#CH] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CHX(25)+C2H4OX(184)<=>CH2X(151)+C2H3OX(182) 2.203359e+16 0.210 27.823
705. CX(22) + C2H4OX(184) CHX(25) + C2H3OX(182) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+6.9+9.0+10.0
SurfaceArrhenius(A=(2.20336e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*$C] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -35.16
S298 (cal/mol*K) = -3.99
G298 (kcal/mol) = -33.97
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H4OX(184), C2H3OX(182); CX(22), CHX(25); ! Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for ! O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*$C] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW CX(22)+C2H4OX(184)<=>CHX(25)+C2H3OX(182) 2.203359e+16 0.210 27.823
710. CC#[Pt](226) + C2H4OX(184) C2H3OX(182) + C2H4X(183) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+6.9+9.0+10.0
SurfaceArrhenius(A=(2.20336e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -0.99
S298 (cal/mol*K) = -2.63
G298 (kcal/mol) = -0.21
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H4OX(184), C2H3OX(182); CC#[Pt](226), C2H4X(183); ! Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for ! O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW CC#[Pt](226)+C2H4OX(184)<=>C2H3OX(182)+C2H4X(183) 2.203359e+16 0.210 27.823
917. CO[Pt](164) + C2H3OX(182) CH2OX(152) + C2H4OX(184) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+8.3+11.5+13.2
SurfaceArrhenius(A=(9.6e+17,'m^2/(mol*s)'), n=0, Ea=(185.02,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = 27.74
S298 (cal/mol*K) = 25.12
G298 (kcal/mol) = 20.25
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: C2H3OX(182), C2H4OX(184); CO[Pt](164), CH2OX(152); ! Estimated using template [Combined;Adsorbate1] for rate rule [C-H;Adsorbate1] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Beta_double_vdW CO[Pt](164)+C2H3OX(182)<=>CH2OX(152)+C2H4OX(184) 9.600000e+21 0.000 44.221
943. CH2OX(152) + C[Pt](52) HX(19) + C2H4OX(184) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*C-3R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -79.96 kJ/mol Ea raised from -46.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -22.00
S298 (cal/mol*K) = -9.71
G298 (kcal/mol) = -19.11
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CH2OX(152), C2H4OX(184); C[Pt](52), HX(19); ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*C-3R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -79.96 kJ/mol ! Ea raised from -46.0 to 0.0 kJ/mol. CH2OX(152)+C[Pt](52)<=>HX(19)+C2H4OX(184) 2.000000e+17 0.000 0.000
979. CXHO(26) + C2H4OX(184) CH2OX(152) + C2H3OX(182) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C=R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -60.38 kJ/mol Ea raised from -18.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -8.83
S298 (cal/mol*K) = 18.79
G298 (kcal/mol) = -14.43
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: C2H4OX(184), C2H3OX(182); CXHO(26), CH2OX(152); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C=R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -60.38 kJ/mol ! Ea raised from -18.5 to 0.0 kJ/mol. CXHO(26)+C2H4OX(184)<=>CH2OX(152)+C2H3OX(182) 1.000000e+17 0.000 0.000
1075. CHOX2(223) + C2H4OX(184) [Pt]CO[Pt](150) + C2H3OX(182) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+6.9+9.0+10.0
SurfaceArrhenius(A=(2.20336e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 5.31
S298 (cal/mol*K) = -6.40
G298 (kcal/mol) = 7.21
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H4OX(184), C2H3OX(182); CHOX2(223), [Pt]CO[Pt](150); ! Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW CHOX2(223)+C2H4OX(184)<=>[Pt]CO[Pt](150)+C2H3OX(182) 2.203359e+16 0.210 27.823
1160. C2H4X(183) + C2H4OX(184) C2H3OX(182) + CC[Pt](128) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+6.9+9.0+10.0
SurfaceArrhenius(A=(2.20336e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -21.35
S298 (cal/mol*K) = 2.99
G298 (kcal/mol) = -22.24
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H4OX(184), C2H3OX(182); C2H4X(183), CC[Pt](128); ! Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW C2H4X(183)+C2H4OX(184)<=>C2H3OX(182)+CC[Pt](128) 2.203359e+16 0.210 27.823
1315. site(18) + C2H4OX(184) CXHO(26) + C[Pt](52) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 8.59
S298 (cal/mol*K) = -12.89
G298 (kcal/mol) = 12.43
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: C2H4OX(184), CXHO(26); C2H4OX(184), C[Pt](52); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW site(18)+C2H4OX(184)<=>CXHO(26)+C[Pt](52) 3.562000e+21 0.000 37.589
1320. CXHO(26) + C.[Pt](53) HX(19) + C2H4OX(184) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.6+13.6+13.6+13.6
SurfaceArrhenius(A=(4e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*C=R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_Single_vdW Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -9.40 kJ/mol Ea raised from -14.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -7.06
S298 (cal/mol*K) = -16.16
G298 (kcal/mol) = -2.25
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CXHO(26), C2H4OX(184); C.[Pt](53), HX(19); ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*C=R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_Single_vdW ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -9.40 kJ/mol ! Ea raised from -14.8 to 0.0 kJ/mol. CXHO(26)+C.[Pt](53)<=>HX(19)+C2H4OX(184) 4.000000e+17 0.000 0.000
1332. CHX(25) + C2H4OX(184) CXHO(26) + C2H4X(183) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+6.9+9.0+10.0
SurfaceArrhenius(A=(2.20336e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] Estimated using template [AdsorbateVdW;*C] for rate rule [C-C;*#CH] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 3.59
S298 (cal/mol*K) = -11.54
G298 (kcal/mol) = 7.03
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H4OX(184), C2H4X(183); CHX(25), CXHO(26); ! Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for ! O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-C;*#CH] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_vdW CHX(25)+C2H4OX(184)<=>CXHO(26)+C2H4X(183) 2.203359e+16 0.210 27.823
1334. CX(22) + C2H4OX(184) CXHO(26) + CC#[Pt](226) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+10.9+12.8+13.7
SurfaceArrhenius(A=(1.75947e+16,'m^2/(mol*s)'), n=0.0546385, Ea=(104.555,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] + Average of [From training reaction 21 used for C-R;*=O]] Estimated using average of templates [AdsorbateVdW;*C] + [C-R;Adsorbate1] for rate rule [C-C;*$C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -30.57
S298 (cal/mol*K) = -12.90
G298 (kcal/mol) = -26.73
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H4OX(184), CC#[Pt](226); CX(22), CXHO(26); ! Average of [Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 ! used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] + Average of [From training reaction 21 used for C-R;*=O]] ! Estimated using average of templates [AdsorbateVdW;*C] + [C-R;Adsorbate1] for rate rule [C-C;*$C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CX(22)+C2H4OX(184)<=>CXHO(26)+CC#[Pt](226) 1.759466e+20 0.055 24.989
1339. OCX(21) + C2H4OX(184) CXHO(26) + C2H3OX(182) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+6.9+9.0+10.0
SurfaceArrhenius(A=(2.20336e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 40 used for O-R;*=C=R] Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-R;*=C=R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 5.57
S298 (cal/mol*K) = -5.56
G298 (kcal/mol) = 7.23
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H4OX(184), C2H3OX(182); OCX(21), CXHO(26); ! Average of [From training reaction 40 used for O-R;*=C=R] ! Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-R;*=C=R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW OCX(21)+C2H4OX(184)<=>CXHO(26)+C2H3OX(182) 2.203359e+16 0.210 27.823 DUPLICATE
1340. OCX(21) + C2H4OX(184) CXHO(26) + C2H3OX(182) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+6.9+9.0+10.0
SurfaceArrhenius(A=(2.20336e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 40 used for O-R;*=C=R] Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-C;*=C=R] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 5.57
S298 (cal/mol*K) = -5.56
G298 (kcal/mol) = 7.23
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H4OX(184), C2H3OX(182); OCX(21), CXHO(26); ! Average of [From training reaction 40 used for O-R;*=C=R] ! Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-C;*=C=R] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW OCX(21)+C2H4OX(184)<=>CXHO(26)+C2H3OX(182) 2.203359e+16 0.210 27.823 DUPLICATE
1355. OX(20) + C2H4OX(184) CXHO(26) + CO[Pt](164) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 21 used for C-R;*=O Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 13.01
S298 (cal/mol*K) = -12.68
G298 (kcal/mol) = 16.79
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H4OX(184), CO[Pt](164); OX(20), CXHO(26); ! From training reaction 21 used for C-R;*=O ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW OX(20)+C2H4OX(184)<=>CXHO(26)+CO[Pt](164) 1.405000e+24 -0.101 22.156
1372. CH2X(151) + C2H4OX(184) CXHO(26) + CC[Pt](128) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+6.9+9.0+10.0
SurfaceArrhenius(A=(2.20336e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] Estimated using template [AdsorbateVdW;*=C] for rate rule [C-C;*=C-2R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -5.14
S298 (cal/mol*K) = -5.69
G298 (kcal/mol) = -3.45
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H4OX(184), CC[Pt](128); CH2X(151), CXHO(26); ! Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-C;*=C-2R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CH2X(151)+C2H4OX(184)<=>CXHO(26)+CC[Pt](128) 2.203359e+16 0.210 27.823
1455. C2H2X2(225) + C2H4OX(184) C2H3X2(224) + C2H3OX(182) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+7.2+9.3+10.3
SurfaceArrhenius(A=(4.40672e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -19.17
S298 (cal/mol*K) = -8.61
G298 (kcal/mol) = -16.61
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H4OX(184), C2H3OX(182); C2H2X2(225), C2H3X2(224); ! Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW C2H2X2(225)+C2H4OX(184)<=>C2H3X2(224)+C2H3OX(182) 4.406719e+16 0.210 27.823
1576. C2H4OX(184) + C3H3X2(483) C2H3OX(182) + C3H4X2(460) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+6.9+9.0+10.0
SurfaceArrhenius(A=(2.20336e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -14.71
S298 (cal/mol*K) = -7.51
G298 (kcal/mol) = -12.47
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C3H3X2(483), C3H4X2(460); C2H4OX(184), C2H3OX(182); ! Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for ! O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW C2H4OX(184)+C3H3X2(483)<=>C2H3OX(182)+C3H4X2(460) 2.203359e+16 0.210 27.823
1920. C2H4OX(184) + C3HX2(578) C2H3OX(182) + C3H2X2(504) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+6.9+9.0+10.0
SurfaceArrhenius(A=(2.20336e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 40 used for O-R;*=C=R] Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-R;*=C=R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -27.56
S298 (cal/mol*K) = 8.72
G298 (kcal/mol) = -30.16
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C3HX2(578), C3H2X2(504); C2H4OX(184), C2H3OX(182); ! Average of [From training reaction 40 used for O-R;*=C=R] ! Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-R;*=C=R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW C2H4OX(184)+C3HX2(578)<=>C2H3OX(182)+C3H2X2(504) 2.203359e+16 0.210 27.823 DUPLICATE
2295. C2H2OX2(514) + C2H4OX(184) C2H3OX(182) + C2H3OX2(349) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+6.9+9.0+10.0
SurfaceArrhenius(A=(2.20336e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -6.89
S298 (cal/mol*K) = -8.22
G298 (kcal/mol) = -4.44
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H4OX(184), C2H3OX2(349); C2H2OX2(514), C2H3OX(182); ! Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for ! O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW C2H2OX2(514)+C2H4OX(184)<=>C2H3OX(182)+C2H3OX2(349) 2.203359e+16 0.210 27.823
2872. OC#[Pt](208) + C2H4OX(184) CH2OX(221) + C2H3OX(182) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+6.9+9.0+10.0
SurfaceArrhenius(A=(2.20336e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -3.60
S298 (cal/mol*K) = 4.16
G298 (kcal/mol) = -4.84
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H4OX(184), C2H3OX(182); OC#[Pt](208), CH2OX(221); ! Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for ! O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW OC#[Pt](208)+C2H4OX(184)<=>CH2OX(221)+C2H3OX(182) 2.203359e+16 0.210 27.823
3228. OC[Pt](165) + C2H3OX(182) CH2OX(152) + C2H4OX(184) Surface_Abstraction_Beta_double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+9.2+12.0+13.3
SurfaceArrhenius(A=(3.2e+17,'m^2/(mol*s)'), n=0, Ea=(159.469,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] Euclidian distance = 1.0 family: Surface_Abstraction_Beta_double_vdW""")
H298 (kcal/mol) = 18.76
S298 (cal/mol*K) = 22.73
G298 (kcal/mol) = 11.99
! Template reaction: Surface_Abstraction_Beta_double_vdW ! Flux pairs: C2H3OX(182), C2H4OX(184); OC[Pt](165), CH2OX(152); ! Estimated using template [Combined;Adsorbate1] for rate rule [O-H;Adsorbate1] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Beta_double_vdW OC[Pt](165)+C2H3OX(182)<=>CH2OX(152)+C2H4OX(184) 3.200000e+21 0.000 38.114
3230. CH2OX(221) + C2H4OX(184) OC[Pt](165) + C2H3OX(182) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+6.9+9.0+10.0
SurfaceArrhenius(A=(2.20336e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -19.19
S298 (cal/mol*K) = -7.72
G298 (kcal/mol) = -16.89
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H4OX(184), C2H3OX(182); CH2OX(221), OC[Pt](165); ! Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW CH2OX(221)+C2H4OX(184)<=>OC[Pt](165)+C2H3OX(182) 2.203359e+16 0.210 27.823
3600. HX(19) + C2H4OX(184) [H][H].[Pt](112) + C2H3OX(182) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;Abstracting] Euclidian distance = 1.0 family: Surface_Abstraction_Single_vdW Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -27.95 kJ/mol Ea raised from -2.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -1.11
S298 (cal/mol*K) = 18.70
G298 (kcal/mol) = -6.68
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: C2H4OX(184), C2H3OX(182); HX(19), [H][H].[Pt](112); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;Abstracting] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Single_vdW ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -27.95 kJ/mol ! Ea raised from -2.3 to 0.0 kJ/mol. HX(19)+C2H4OX(184)<=>[H][H].[Pt](112)+C2H3OX(182) 1.000000e+17 0.000 0.000
3682. C2H3OX2(349) + C2H4OX(184) C2H3OX(182) + [Pt]CCO[Pt](374) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+6.9+9.0+10.0
SurfaceArrhenius(A=(2.20336e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -21.29
S298 (cal/mol*K) = 5.80
G298 (kcal/mol) = -23.02
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H4OX(184), [Pt]CCO[Pt](374); C2H3OX2(349), C2H3OX(182); ! Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW C2H3OX2(349)+C2H4OX(184)<=>C2H3OX(182)+[Pt]CCO[Pt](374) 2.203359e+16 0.210 27.823
3982. C2H4OX(184) + CC[Pt](128) C2H3OX(182) + CC.[Pt](129) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -103.38 kJ/mol Ea raised from -42.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -20.06
S298 (cal/mol*K) = 15.60
G298 (kcal/mol) = -24.71
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: C2H4OX(184), C2H3OX(182); CC[Pt](128), CC.[Pt](129); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -103.38 kJ/mol ! Ea raised from -42.0 to 0.0 kJ/mol. C2H4OX(184)+CC[Pt](128)<=>C2H3OX(182)+CC.[Pt](129) 1.000000e+17 0.000 0.000
4000. C[Pt](52) + C2H4OX(184) CXHO(26) + CC.[Pt](129) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -24.57 kJ/mol Ea raised from -5.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -2.78
S298 (cal/mol*K) = 10.37
G298 (kcal/mol) = -5.87
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: C2H4OX(184), CC.[Pt](129); C[Pt](52), CXHO(26); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -24.57 kJ/mol ! Ea raised from -5.8 to 0.0 kJ/mol. C[Pt](52)+C2H4OX(184)<=>CXHO(26)+CC.[Pt](129) 1.000000e+17 0.000 0.000
4040. site(18) + C2H4OX(184) C2H4OX2(180) Surface_vdW_to_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) +18.0+18.0+18.0+18.0
SurfaceArrhenius(A=(1e+18,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 1 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_vdW_to_Bidentate""")
H298 (kcal/mol) = -10.08
S298 (cal/mol*K) = -9.20
G298 (kcal/mol) = -7.34
! Template reaction: Surface_vdW_to_Bidentate ! Flux pairs: C2H4OX(184), C2H4OX2(180); site(18), C2H4OX2(180); ! From training reaction 1 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_vdW_to_Bidentate site(18)+C2H4OX(184)<=>C2H4OX2(180) 1.000000e+22 0.000 0.000
4106. C2H3OX2(242) + C2H4OX(184) C2H3OX(182) + C2H4OX2(180) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+6.9+9.0+10.0
SurfaceArrhenius(A=(2.20336e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -6.92
S298 (cal/mol*K) = -0.93
G298 (kcal/mol) = -6.65
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H4OX(184), C2H4OX2(180); C2H3OX2(242), C2H3OX(182); ! Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW C2H3OX2(242)+C2H4OX(184)<=>C2H3OX(182)+C2H4OX2(180) 2.203359e+16 0.210 27.823
4139. CHOX2(223) + C2H4OX(184) CXHO(26) + C2H4OX2(180) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+6.9+9.0+10.0
SurfaceArrhenius(A=(2.20336e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] Estimated using template [AdsorbateVdW;*=C] for rate rule [C-C;*=C-2R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 6.93
S298 (cal/mol*K) = -7.25
G298 (kcal/mol) = 9.09
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H4OX(184), C2H4OX2(180); CHOX2(223), CXHO(26); ! Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]] ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-C;*=C-2R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CHOX2(223)+C2H4OX(184)<=>CXHO(26)+C2H4OX2(180) 2.203359e+16 0.210 27.823
4259. OCX(21) + C2H4OX(184) CXHO(26) + C2H3OX(182) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+6.9+9.0+10.0
SurfaceArrhenius(A=(2.20336e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 40 used for O-R;*=C=R] Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-C;*=C=R] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 5.57
S298 (cal/mol*K) = -5.56
G298 (kcal/mol) = 7.23
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H4OX(184), C2H3OX(182); OCX(21), CXHO(26); ! Average of [From training reaction 40 used for O-R;*=C=R] ! Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-C;*=C=R] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW OCX(21)+C2H4OX(184)<=>CXHO(26)+C2H3OX(182) 2.203359e+16 0.210 27.823 DUPLICATE
4260. OCX(21) + C2H4OX(184) CXHO(26) + C2H3OX(182) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+6.9+9.0+10.0
SurfaceArrhenius(A=(2.20336e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 40 used for O-R;*=C=R] Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-R;*=C=R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 5.57
S298 (cal/mol*K) = -5.56
G298 (kcal/mol) = 7.23
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H4OX(184), C2H3OX(182); OCX(21), CXHO(26); ! Average of [From training reaction 40 used for O-R;*=C=R] ! Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-R;*=C=R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW OCX(21)+C2H4OX(184)<=>CXHO(26)+C2H3OX(182) 2.203359e+16 0.210 27.823 DUPLICATE
4461. C2H4OX(184) + C3HX2(578) C2H3OX(182) + C3H2X2(504) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+6.9+9.0+10.0
SurfaceArrhenius(A=(2.20336e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -27.56
S298 (cal/mol*K) = 8.72
G298 (kcal/mol) = -30.16
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C3HX2(578), C3H2X2(504); C2H4OX(184), C2H3OX(182); ! Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for ! O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW C2H4OX(184)+C3HX2(578)<=>C2H3OX(182)+C3H2X2(504) 2.203359e+16 0.210 27.823 DUPLICATE
4467. C2H4OX(184) + C3HX2(578) C2H3OX(182) + C3H2X2(504) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+6.9+9.0+10.0
SurfaceArrhenius(A=(2.20336e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 40 used for O-R;*=C=R] Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-R;*=C=R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -27.56
S298 (cal/mol*K) = 8.72
G298 (kcal/mol) = -30.16
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C3HX2(578), C3H2X2(504); C2H4OX(184), C2H3OX(182); ! Average of [From training reaction 40 used for O-R;*=C=R] ! Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-R;*=C=R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW C2H4OX(184)+C3HX2(578)<=>C2H3OX(182)+C3H2X2(504) 2.203359e+16 0.210 27.823 DUPLICATE
1302. site(18) + C2H2O2X3(433) CHOX2(223) + CHOX2(223) 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=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 4 used for C-OH;VacantSite] Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 2.65
S298 (cal/mol*K) = -7.75
G298 (kcal/mol) = 4.96
! Template reaction: Surface_Dissociation ! Flux pairs: C2H2O2X3(433), CHOX2(223); C2H2O2X3(433), CHOX2(223); ! Average of [From training reaction 4 used for C-OH;VacantSite] ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(18)+C2H2O2X3(433)<=>CHOX2(223)+CHOX2(223) 1.460000e+24 -0.213 12.978
3457. CH2X(151) + C2HO2X3(1045) CHOX2(223) + C2H2OX2(367) 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=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [Average of [From training reaction 24 used for C=*;*OH]] Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -54.68 kJ/mol""")
H298 (kcal/mol) = -16.49
S298 (cal/mol*K) = -11.47
G298 (kcal/mol) = -13.07
! Template reaction: Surface_Abstraction ! Flux pairs: CH2X(151), C2H2OX2(367); C2HO2X3(1045), CHOX2(223); ! Average of [Average of [From training reaction 24 used for C=*;*OH]] ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -54.68 kJ/mol CH2X(151)+C2HO2X3(1045)<=>CHOX2(223)+C2H2OX2(367) 1.390000e+21 0.101 4.541
3876. CHOX2(223) + C2O2X2(1017) OCX(21) + C2HO2X3(1045) Surface_Abstraction_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -30.0-6.1+1.9+5.9
SurfaceArrhenius(A=(6.4e+17,'m^2/(mol*s)'), n=0, Ea=(457.216,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined;Adsorbate1] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Beta""")
H298 (kcal/mol) = 83.38
S298 (cal/mol*K) = -52.71
G298 (kcal/mol) = 99.08
! Template reaction: Surface_Abstraction_Beta ! Flux pairs: C2O2X2(1017), C2HO2X3(1045); CHOX2(223), OCX(21); ! Exact match found for rate rule [Combined;Adsorbate1] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Beta CHOX2(223)+C2O2X2(1017)<=>OCX(21)+C2HO2X3(1045) 6.400000e+21 0.000 109.277
4622. site(18) + C2H2O2X3(433) HX(19) + C2HO2X3(1045) 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,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 48 used for C-H;VacantSite Exact match found for rate rule [C-H;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -20.35
S298 (cal/mol*K) = -42.75
G298 (kcal/mol) = -7.61
! Template reaction: Surface_Dissociation ! Flux pairs: C2H2O2X3(433), C2HO2X3(1045); C2H2O2X3(433), HX(19); ! From training reaction 48 used for C-H;VacantSite ! Exact match found for rate rule [C-H;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(18)+C2H2O2X3(433)<=>HX(19)+C2HO2X3(1045) 3.710000e+21 0.000 0.000
4626. [H][H].[Pt](112) + C2HO2X3(1045) HX(19) + C2H2O2X3(433) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+7.2+9.3+10.3
SurfaceArrhenius(A=(4.40672e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] Estimated using template [AdsorbateVdW;*C] for rate rule [H-H;*#C] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -0.79
S298 (cal/mol*K) = 20.24
G298 (kcal/mol) = -6.82
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2HO2X3(1045), C2H2O2X3(433); [H][H].[Pt](112), HX(19); ! Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for ! O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] ! Estimated using template [AdsorbateVdW;*C] for rate rule [H-H;*#C] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW [H][H].[Pt](112)+C2HO2X3(1045)<=>HX(19)+C2H2O2X3(433) 4.406719e+16 0.210 27.823
4632. C.[Pt](53) + C2HO2X3(1045) C[Pt](52) + C2H2O2X3(433) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+7.5+9.6+10.6
SurfaceArrhenius(A=(8.81344e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 21.87
S298 (cal/mol*K) = 13.70
G298 (kcal/mol) = 17.79
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2HO2X3(1045), C2H2O2X3(433); C.[Pt](53), C[Pt](52); ! Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for ! O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW C.[Pt](53)+C2HO2X3(1045)<=>C[Pt](52)+C2H2O2X3(433) 8.813437e+16 0.210 27.823
4636. O.[Pt](111) + C2HO2X3(1045) HOX(23) + C2H2O2X3(433) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+7.2+9.3+10.3
SurfaceArrhenius(A=(4.40672e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Average of [Average of [From training reaction 40 used for O-R;*=C=R]] Estimated using template [O-R;*C] for rate rule [O-R;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 15.51
S298 (cal/mol*K) = 26.12
G298 (kcal/mol) = 7.73
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2HO2X3(1045), C2H2O2X3(433); O.[Pt](111), HOX(23); ! Average of [Average of [From training reaction 40 used for O-R;*=C=R]] ! Estimated using template [O-R;*C] for rate rule [O-R;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O.[Pt](111)+C2HO2X3(1045)<=>HOX(23)+C2H2O2X3(433) 4.406719e+16 0.210 27.823
4645. CXHO(26) + C2HO2X3(1045) OCX(21) + C2H2O2X3(433) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+17.1+17.5+17.7
SurfaceArrhenius(A=(1.20462e+18,'m^2/(mol*s)'), n=0.0505, Ea=(21.2,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 26 used for C#*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C#*;*R-H] for rate rule [C#*;*-C-H] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -86.75 kJ/mol""")
H298 (kcal/mol) = -7.47
S298 (cal/mol*K) = 44.50
G298 (kcal/mol) = -20.73
! Template reaction: Surface_Abstraction ! Flux pairs: C2HO2X3(1045), C2H2O2X3(433); CXHO(26), OCX(21); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 26 used for C#*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C#*;*R-H] for rate rule [C#*;*-C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -86.75 kJ/mol CXHO(26)+C2HO2X3(1045)<=>OCX(21)+C2H2O2X3(433) 1.204624e+22 0.051 5.067
4660. HOX(23) + C2HO2X3(1045) OX(20) + C2H2O2X3(433) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.2+16.1+17.1+17.6
SurfaceArrhenius(A=(4.4e+18,'m^2/(mol*s)'), n=0.101, Ea=(54.2592,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 26 used for C#*;*OH Exact match found for rate rule [C#*;*OH] Euclidian distance = 0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: This direction matched an entry in Surface_Abstraction, the other was just an estimate. dGrxn(298 K) = 2.82 kJ/mol""")
H298 (kcal/mol) = 12.97
S298 (cal/mol*K) = 41.26
G298 (kcal/mol) = 0.67
! Template reaction: Surface_Abstraction ! Flux pairs: C2HO2X3(1045), C2H2O2X3(433); HOX(23), OX(20); ! From training reaction 26 used for C#*;*OH ! Exact match found for rate rule [C#*;*OH] ! Euclidian distance = 0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! This direction matched an entry in Surface_Abstraction, the other was just an estimate. ! dGrxn(298 K) = 2.82 kJ/mol HOX(23)+C2HO2X3(1045)<=>OX(20)+C2H2O2X3(433) 4.400000e+22 0.101 12.968
4686. CH2X(151) + C2H2O2X3(433) C[Pt](52) + C2HO2X3(1045) 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=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 24 used for C=*;*OH] Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -36.73 kJ/mol""")
H298 (kcal/mol) = -20.52
S298 (cal/mol*K) = -39.40
G298 (kcal/mol) = -8.78
! Template reaction: Surface_Abstraction ! Flux pairs: C2H2O2X3(433), C2HO2X3(1045); CH2X(151), C[Pt](52); ! Average of [From training reaction 24 used for C=*;*OH] ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -36.73 kJ/mol CH2X(151)+C2H2O2X3(433)<=>C[Pt](52)+C2HO2X3(1045) 1.390000e+21 0.101 4.541
4695. CH2X(151) + C2HO2X3(1045) CHX(25) + C2H2O2X3(433) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.5+16.9+17.7+18.1
SurfaceArrhenius(A=(8.8e+18,'m^2/(mol*s)'), n=0.101, Ea=(44.7962,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 26 used for C#*;*OH] Estimated using template [C#*;*R-H] for rate rule [C#*;*=C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -7.31 kJ/mol""")
H298 (kcal/mol) = 10.71
S298 (cal/mol*K) = 41.79
G298 (kcal/mol) = -1.75
! Template reaction: Surface_Abstraction ! Flux pairs: C2HO2X3(1045), C2H2O2X3(433); CH2X(151), CHX(25); ! Average of [From training reaction 26 used for C#*;*OH] ! Estimated using template [C#*;*R-H] for rate rule [C#*;*=C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -7.31 kJ/mol CH2X(151)+C2HO2X3(1045)<=>CHX(25)+C2H2O2X3(433) 8.800000e+22 0.101 10.707
4705. C2H2O2X3(433) + C2H4X(183) C2HO2X3(1045) + CC[Pt](128) 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=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 24 used for C=*;*OH] Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -36.54 kJ/mol""")
H298 (kcal/mol) = -19.45
S298 (cal/mol*K) = -35.94
G298 (kcal/mol) = -8.73
! Template reaction: Surface_Abstraction ! Flux pairs: C2H2O2X3(433), C2HO2X3(1045); C2H4X(183), CC[Pt](128); ! Average of [From training reaction 24 used for C=*;*OH] ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -36.54 kJ/mol C2H2O2X3(433)+C2H4X(183)<=>C2HO2X3(1045)+CC[Pt](128) 1.390000e+21 0.101 4.541
4718. C2HO2X3(1045) + C2H4X(183) C2H2O2X3(433) + CC#[Pt](226) 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=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 26 used for C#*;*OH] Estimated using template [C#*;*R-H] for rate rule [C#*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -55.64 kJ/mol""")
H298 (kcal/mol) = -0.91
S298 (cal/mol*K) = 41.57
G298 (kcal/mol) = -13.30
! Template reaction: Surface_Abstraction ! Flux pairs: C2HO2X3(1045), C2H2O2X3(433); C2H4X(183), CC#[Pt](226); ! Average of [From training reaction 26 used for C#*;*OH] ! Estimated using template [C#*;*R-H] for rate rule [C#*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -55.64 kJ/mol C2HO2X3(1045)+C2H4X(183)<=>C2H2O2X3(433)+CC#[Pt](226) 4.400000e+22 0.101 10.134
4730. C2HO2X3(1045) + C2H4OX(184) C2H2O2X3(433) + C2H3OX(182) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+6.9+9.0+10.0
SurfaceArrhenius(A=(2.20336e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -1.90
S298 (cal/mol*K) = 38.94
G298 (kcal/mol) = -13.50
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2HO2X3(1045), C2H2O2X3(433); C2H4OX(184), C2H3OX(182); ! Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for ! O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW C2HO2X3(1045)+C2H4OX(184)<=>C2H2O2X3(433)+C2H3OX(182) 2.203359e+16 0.210 27.823
4740. C2HO2X3(1045) + C2H4OX2(180) C2H2O2X3(433) + C2H3OX2(242) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+17.1+17.5+17.7
SurfaceArrhenius(A=(1.20462e+18,'m^2/(mol*s)'), n=0.0505, Ea=(21.2,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 26 used for C#*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C#*;*R-H] for rate rule [C#*;*-C-H] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -28.69 kJ/mol""")
H298 (kcal/mol) = 5.02
S298 (cal/mol*K) = 39.87
G298 (kcal/mol) = -6.86
! Template reaction: Surface_Abstraction ! Flux pairs: C2HO2X3(1045), C2H2O2X3(433); C2H4OX2(180), C2H3OX2(242); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 26 used for C#*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C#*;*R-H] for rate rule [C#*;*-C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -28.69 kJ/mol C2HO2X3(1045)+C2H4OX2(180)<=>C2H2O2X3(433)+C2H3OX2(242) 1.204624e+22 0.051 5.067
4755. C2H2X2(225) + C2H2O2X3(433) C2HO2X3(1045) + C2H3X2(224) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 24 used for C=*;*OH] Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -12.97 kJ/mol""")
H298 (kcal/mol) = -17.27
S298 (cal/mol*K) = -47.55
G298 (kcal/mol) = -3.10
! Template reaction: Surface_Abstraction ! Flux pairs: C2H2O2X3(433), C2HO2X3(1045); C2H2X2(225), C2H3X2(224); ! Average of [From training reaction 24 used for C=*;*OH] ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -12.97 kJ/mol C2H2X2(225)+C2H2O2X3(433)<=>C2HO2X3(1045)+C2H3X2(224) 2.780000e+21 0.101 4.541
4778. CH2OX(152) + C2H2O2X3(433) CO[Pt](164) + C2HO2X3(1045) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Average of [From training reaction 43 used for O=C;*C-H] Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -25.84
S298 (cal/mol*K) = -64.06
G298 (kcal/mol) = -6.75
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: C2H2O2X3(433), C2HO2X3(1045); CH2OX(152), CO[Pt](164); ! Average of [From training reaction 43 used for O=C;*C-H] ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX(152)+C2H2O2X3(433)<=>CO[Pt](164)+C2HO2X3(1045) 1.814000e+20 0.000 9.685
4784. CH2OX(152) + C2H2O2X3(433) OC[Pt](165) + C2HO2X3(1045) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [Average of [From training reaction 43 used for O=C;*C-H] + Average of [From training reaction 43 used for O=C;*C-H]] + Average of [Average of [From training reaction 43 used for O=C;*C-H]]] Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -16.86
S298 (cal/mol*K) = -61.66
G298 (kcal/mol) = 1.52
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: C2H2O2X3(433), C2HO2X3(1045); CH2OX(152), OC[Pt](165); ! Average of [Average of [Average of [From training reaction 43 used for O=C;*C-H] + Average of [From training reaction 43 used for O=C;*C-H]] + Average ! of [Average of [From training reaction 43 used for O=C;*C-H]]] ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX(152)+C2H2O2X3(433)<=>OC[Pt](165)+C2HO2X3(1045) 1.814000e+20 0.000 9.685
4793. C2HO2X3(1045) + CC.[Pt](129) C2H2O2X3(433) + CC[Pt](128) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+7.7+9.7+10.8
SurfaceArrhenius(A=(1.32202e+13,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 6.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 18.16
S298 (cal/mol*K) = 23.34
G298 (kcal/mol) = 11.20
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2HO2X3(1045), C2H2O2X3(433); CC.[Pt](129), CC[Pt](128); ! Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for ! O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Abstraction_vdW C2HO2X3(1045)+CC.[Pt](129)<=>C2H2O2X3(433)+CC[Pt](128) 1.322016e+17 0.210 27.823
4800. [Pt]CO[Pt](150) + C2HO2X3(1045) CHOX2(223) + C2H2O2X3(433) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.3+17.4+17.8+18.0
SurfaceArrhenius(A=(2.40925e+18,'m^2/(mol*s)'), n=0.0505, Ea=(21.2,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 26 used for C#*;*OH]] Estimated using average of templates [Abstracting;*-C-H] + [C#*;*R-H] for rate rule [C#*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -86.69 kJ/mol""")
H298 (kcal/mol) = -7.21
S298 (cal/mol*K) = 45.34
G298 (kcal/mol) = -20.72
! Template reaction: Surface_Abstraction ! Flux pairs: C2HO2X3(1045), C2H2O2X3(433); [Pt]CO[Pt](150), CHOX2(223); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 26 used for C#*;*OH]] ! Estimated using average of templates [Abstracting;*-C-H] + [C#*;*R-H] for rate rule [C#*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -86.69 kJ/mol [Pt]CO[Pt](150)+C2HO2X3(1045)<=>CHOX2(223)+C2H2O2X3(433) 2.409249e+22 0.051 5.067
4813. CH2OX(152) + C2HO2X3(1045) CXHO(26) + C2H2O2X3(433) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+7.2+9.3+10.3
SurfaceArrhenius(A=(4.40672e+12,'m^2/(mol*s)'), n=0.210277, Ea=(116.41,'kJ/mol'), T0=(1,'K'), comment="""Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 6.93
S298 (cal/mol*K) = 20.15
G298 (kcal/mol) = 0.93
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2HO2X3(1045), C2H2O2X3(433); CH2OX(152), CXHO(26); ! Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for ! O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2OX(152)+C2HO2X3(1045)<=>CXHO(26)+C2H2O2X3(433) 4.406719e+16 0.210 27.823
4857. C2HO2X3(1045) + C3H4X2(460) C2H2O2X3(433) + C3H3X2(483) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.6+16.4+17.4+17.9
SurfaceArrhenius(A=(8.8e+18,'m^2/(mol*s)'), n=0.101, Ea=(53.5906,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 26 used for C#*;*OH] Estimated using template [C#*;*R-H] for rate rule [C#*;*=C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -4.32 kJ/mol""")
H298 (kcal/mol) = 12.81
S298 (cal/mol*K) = 46.45
G298 (kcal/mol) = -1.03
! Template reaction: Surface_Abstraction ! Flux pairs: C2HO2X3(1045), C2H2O2X3(433); C3H4X2(460), C3H3X2(483); ! Average of [From training reaction 26 used for C#*;*OH] ! Estimated using template [C#*;*R-H] for rate rule [C#*;*=C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -4.32 kJ/mol C2HO2X3(1045)+C3H4X2(460)<=>C2H2O2X3(433)+C3H3X2(483) 8.800000e+22 0.101 12.808
4896. C2H2O2X3(433) + C3HX2(578) C2HO2X3(1045) + C3H2X2(504) 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=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 26 used for C#*;*OH] Estimated using template [C#*;*R-H] for rate rule [C#*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -69.70 kJ/mol""")
H298 (kcal/mol) = -25.66
S298 (cal/mol*K) = -30.22
G298 (kcal/mol) = -16.66
! Template reaction: Surface_Abstraction ! Flux pairs: C2H2O2X3(433), C2HO2X3(1045); C3HX2(578), C3H2X2(504); ! Average of [From training reaction 26 used for C#*;*OH] ! Estimated using template [C#*;*R-H] for rate rule [C#*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -69.70 kJ/mol C2H2O2X3(433)+C3HX2(578)<=>C2HO2X3(1045)+C3H2X2(504) 4.400000e+22 0.101 10.134 DUPLICATE
4902. C2H2O2X3(433) + C3HX2(578) C2HO2X3(1045) + C3H2X2(504) 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=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 24 used for C=*;*OH] Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -69.70 kJ/mol""")
H298 (kcal/mol) = -25.66
S298 (cal/mol*K) = -30.22
G298 (kcal/mol) = -16.66
! Template reaction: Surface_Abstraction ! Flux pairs: C2H2O2X3(433), C2HO2X3(1045); C3HX2(578), C3H2X2(504); ! Average of [From training reaction 24 used for C=*;*OH] ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -69.70 kJ/mol C2H2O2X3(433)+C3HX2(578)<=>C2HO2X3(1045)+C3H2X2(504) 1.390000e+21 0.101 4.541 DUPLICATE
4920. C2H2O2X3(433) + C2H3OX2(349) C2HO2X3(1045) + [Pt]CCO[Pt](374) 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=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 24 used for C=*;*OH] Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -39.82 kJ/mol""")
H298 (kcal/mol) = -19.39
S298 (cal/mol*K) = -33.14
G298 (kcal/mol) = -9.52
! Template reaction: Surface_Abstraction ! Flux pairs: C2H2O2X3(433), C2HO2X3(1045); C2H3OX2(349), [Pt]CCO[Pt](374); ! Average of [From training reaction 24 used for C=*;*OH] ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -39.82 kJ/mol C2H2O2X3(433)+C2H3OX2(349)<=>C2HO2X3(1045)+[Pt]CCO[Pt](374) 1.390000e+21 0.101 4.541
4937. C2HO2X3(1045) + C2H3OX2(349) C2H2OX2(514) + C2H2O2X3(433) 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=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 26 used for C#*;*OH] Estimated using template [C#*;*R-H] for rate rule [C#*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -37.93 kJ/mol""")
H298 (kcal/mol) = 4.99
S298 (cal/mol*K) = 47.16
G298 (kcal/mol) = -9.07
! Template reaction: Surface_Abstraction ! Flux pairs: C2HO2X3(1045), C2H2O2X3(433); C2H3OX2(349), C2H2OX2(514); ! Average of [From training reaction 26 used for C#*;*OH] ! Estimated using template [C#*;*R-H] for rate rule [C#*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -37.93 kJ/mol C2HO2X3(1045)+C2H3OX2(349)<=>C2H2OX2(514)+C2H2O2X3(433) 4.400000e+22 0.101 10.134
4958. CH2OX(221) + C2H2O2X3(433) OC[Pt](165) + C2HO2X3(1045) 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=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 24 used for C=*;*OH] Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -14.17 kJ/mol""")
H298 (kcal/mol) = -17.29
S298 (cal/mol*K) = -46.66
G298 (kcal/mol) = -3.39
! Template reaction: Surface_Abstraction ! Flux pairs: C2H2O2X3(433), C2HO2X3(1045); CH2OX(221), OC[Pt](165); ! Average of [From training reaction 24 used for C=*;*OH] ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -14.17 kJ/mol CH2OX(221)+C2H2O2X3(433)<=>OC[Pt](165)+C2HO2X3(1045) 1.390000e+21 0.101 4.541
4971. CH2OX(221) + C2HO2X3(1045) OC#[Pt](208) + C2H2O2X3(433) 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=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 26 used for C#*;*OH] Estimated using template [C#*;*R-H] for rate rule [C#*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -36.27 kJ/mol""")
H298 (kcal/mol) = 1.69
S298 (cal/mol*K) = 34.78
G298 (kcal/mol) = -8.67
! Template reaction: Surface_Abstraction ! Flux pairs: C2HO2X3(1045), C2H2O2X3(433); CH2OX(221), OC#[Pt](208); ! Average of [From training reaction 26 used for C#*;*OH] ! Estimated using template [C#*;*R-H] for rate rule [C#*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -36.27 kJ/mol CH2OX(221)+C2HO2X3(1045)<=>OC#[Pt](208)+C2H2O2X3(433) 4.400000e+22 0.101 10.134
4981. CX(22) + C2H2O2X3(433) CHX(25) + C2HO2X3(1045) 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=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [Average of [From training reaction 28 used for C$*;*OH]] Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -85.62 kJ/mol""")
H298 (kcal/mol) = -33.26
S298 (cal/mol*K) = -42.93
G298 (kcal/mol) = -20.46
! Template reaction: Surface_Abstraction ! Flux pairs: C2H2O2X3(433), CHX(25); CX(22), C2HO2X3(1045); ! Average of [Average of [From training reaction 28 used for C$*;*OH]] ! Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -85.62 kJ/mol CX(22)+C2H2O2X3(433)<=>CHX(25)+C2HO2X3(1045) 2.430000e+21 -0.312 28.418 DUPLICATE
4982. CX(22) + C2H2O2X3(433) CHX(25) + C2HO2X3(1045) 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=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [From training reaction 28 used for C$*;*OH] Estimated using template [C$*;*R-H] for rate rule [C$*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -85.62 kJ/mol""")
H298 (kcal/mol) = -33.26
S298 (cal/mol*K) = -42.93
G298 (kcal/mol) = -20.46
! Template reaction: Surface_Abstraction ! Flux pairs: C2H2O2X3(433), C2HO2X3(1045); CX(22), CHX(25); ! Average of [From training reaction 28 used for C$*;*OH] ! Estimated using template [C$*;*R-H] for rate rule [C$*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -85.62 kJ/mol CX(22)+C2H2O2X3(433)<=>CHX(25)+C2HO2X3(1045) 2.430000e+21 -0.312 28.418 DUPLICATE
5142. CX(22) + C2H2O2X3(433) CHX(25) + C2HO2X3(1045) 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=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [Average of [From training reaction 28 used for C$*;*OH]] Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -85.62 kJ/mol""")
H298 (kcal/mol) = -33.26
S298 (cal/mol*K) = -42.93
G298 (kcal/mol) = -20.46
! Template reaction: Surface_Abstraction ! Flux pairs: CX(22), C2HO2X3(1045); C2H2O2X3(433), CHX(25); ! Average of [Average of [From training reaction 28 used for C$*;*OH]] ! Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -85.62 kJ/mol CX(22)+C2H2O2X3(433)<=>CHX(25)+C2HO2X3(1045) 2.430000e+21 -0.312 28.418 DUPLICATE
5143. CX(22) + C2H2O2X3(433) CHX(25) + C2HO2X3(1045) 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=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Average of [Average of [From training reaction 28 used for C$*;*OH]] Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction Kinetics were estimated in this direction instead of the reverse because: Both directions are estimates, but this direction is exergonic. dGrxn(298 K) = -85.62 kJ/mol""")
H298 (kcal/mol) = -33.26
S298 (cal/mol*K) = -42.93
G298 (kcal/mol) = -20.46
! Template reaction: Surface_Abstraction ! Flux pairs: CX(22), CHX(25); C2H2O2X3(433), C2HO2X3(1045); ! Average of [Average of [From training reaction 28 used for C$*;*OH]] ! Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -85.62 kJ/mol CX(22)+C2H2O2X3(433)<=>CHX(25)+C2HO2X3(1045) 2.430000e+21 -0.312 28.418 DUPLICATE
8. HOX(23) + CXHO(26) HX(19) + HOCXO(27) Surface/Methane/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) = -14.29
S298 (cal/mol*K) = -0.36
G298 (kcal/mol) = -14.18
! Library reaction: Surface/Methane/Deutschmann_Ni ! Flux pairs: CXHO(26), HOCXO(27); HOX(23), HX(19); HOX(23)+CXHO(26)<=>HX(19)+HOCXO(27) 2.280000e+20 0.263 3.800