Index | Reaction | Family | ||||||||||||
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10. | ![]() ![]() |
⇔ | ![]() |
R_Recombination | ||||||||||
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H298 (kcal/mol) = -105.07
S298 (cal/mol*K) = -29.43 G298 (kcal/mol) = -96.30 |
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! 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. | ![]() ![]() |
⇔ | ![]() |
R_Recombination | ||||||||||
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H298 (kcal/mol) = -118.76
S298 (cal/mol*K) = -26.29 G298 (kcal/mol) = -110.93 |
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! 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. | ![]() ![]() |
⇔ | ![]() |
R_Recombination | ||||||||||
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H298 (kcal/mol) = -104.21
S298 (cal/mol*K) = -23.60 G298 (kcal/mol) = -97.17 |
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! 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. | ![]() ![]() |
⇔ | ![]() |
R_Recombination | ||||||||||
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H298 (kcal/mol) = -90.45
S298 (cal/mol*K) = -38.11 G298 (kcal/mol) = -79.09 |
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! 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. | ![]() ![]() |
⇔ | ![]() |
R_Recombination | ||||||||||
|
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H298 (kcal/mol) = -101.11
S298 (cal/mol*K) = -31.76 G298 (kcal/mol) = -91.65 |
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! 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. | ![]() ![]() |
⇔ | ![]() |
1,2_Insertion_CO | ||||||||||
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H298 (kcal/mol) = 0.01
S298 (cal/mol*K) = -26.20 G298 (kcal/mol) = 7.82 |
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! 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. | ![]() ![]() |
⇔ | ![]() |
R_Recombination | ||||||||||
|
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H298 (kcal/mol) = -88.42
S298 (cal/mol*K) = -27.40 G298 (kcal/mol) = -80.26 |
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! 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. | ![]() ![]() |
⇔ | ![]() |
R_Recombination | ||||||||||
|
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H298 (kcal/mol) = -89.34
S298 (cal/mol*K) = -41.17 G298 (kcal/mol) = -77.07 |
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! 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. | ![]() ![]() |
⇔ | ![]() |
R_Addition_MultipleBond | ||||||||||
|
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H298 (kcal/mol) = -35.51
S298 (cal/mol*K) = -20.56 G298 (kcal/mol) = -29.39 |
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! 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. | ![]() ![]() |
⇔ | ![]() |
R_Recombination | ||||||||||
|
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H298 (kcal/mol) = -92.24
S298 (cal/mol*K) = -33.04 G298 (kcal/mol) = -82.40 |
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! 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. | ![]() ![]() |
⇔ | ![]() |
R_Addition_COm | ||||||||||
|
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H298 (kcal/mol) = -15.77
S298 (cal/mol*K) = -22.41 G298 (kcal/mol) = -9.10 |
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! 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. | ![]() ![]() |
⇔ | ![]() |
1,2_Insertion_CO | ||||||||||
|
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H298 (kcal/mol) = 4.38
S298 (cal/mol*K) = -28.71 G298 (kcal/mol) = 12.93 |
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! 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. | ![]() ![]() |
⇔ | ![]() |
R_Recombination | ||||||||||
|
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H298 (kcal/mol) = -84.92
S298 (cal/mol*K) = -35.72 G298 (kcal/mol) = -74.27 |
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! 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. | ![]() ![]() |
⇔ | ![]() ![]() |
CO_Disproportionation | ||||||||||
|
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H298 (kcal/mol) = -89.29
S298 (cal/mol*K) = -7.02 G298 (kcal/mol) = -87.20 |
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! 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_Abstraction | ||||||||||
|
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H298 (kcal/mol) = 0.86
S298 (cal/mol*K) = 5.82 G298 (kcal/mol) = -0.87 |
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! 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. | ![]() ![]() |
⇔ | ![]() ![]() |
H_Abstraction | ||||||||||
|
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H298 (kcal/mol) = -3.95
S298 (cal/mol*K) = 2.33 G298 (kcal/mol) = -4.65 |
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! 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. | ![]() ![]() |
⇔ | ![]() ![]() |
H_Abstraction | ||||||||||
|
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H298 (kcal/mol) = 16.64
S298 (cal/mol*K) = 2.03 G298 (kcal/mol) = 16.04 |
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! 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. | ![]() ![]() |
⇔ | ![]() ![]() |
H_Abstraction | ||||||||||
|
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H298 (kcal/mol) = -13.70
S298 (cal/mol*K) = 3.13 G298 (kcal/mol) = -14.63 |
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! 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. | ![]() ![]() |
⇔ | ![]() ![]() |
Disproportionation | ||||||||||
|
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H298 (kcal/mol) = -69.55
S298 (cal/mol*K) = -8.87 G298 (kcal/mol) = -66.91 |
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! 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. | ![]() ![]() |
⇔ | ![]() ![]() |
CO_Disproportionation | ||||||||||
|
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H298 (kcal/mol) = -102.99
S298 (cal/mol*K) = -3.88 G298 (kcal/mol) = -101.83 |
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! 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. | ![]() ![]() |
⇔ | ![]() ![]() |
H_Abstraction | ||||||||||
|
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H298 (kcal/mol) = -14.56
S298 (cal/mol*K) = -2.69 G298 (kcal/mol) = -13.76 |
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! 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. | ![]() ![]() |
⇔ | ![]() ![]() |
H_Abstraction | ||||||||||
|
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H298 (kcal/mol) = -17.65
S298 (cal/mol*K) = 5.47 G298 (kcal/mol) = -19.28 |
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! 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. | ![]() ![]() |
⇔ | ![]() ![]() |
H_Abstraction | ||||||||||
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H298 (kcal/mol) = -30.34
S298 (cal/mol*K) = 1.11 G298 (kcal/mol) = -30.67 |
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! 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. | ![]() ![]() |
⇔ | ![]() ![]() |
Disproportionation | ||||||||||
|
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H298 (kcal/mol) = -83.25
S298 (cal/mol*K) = -5.73 G298 (kcal/mol) = -81.54 |
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! 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. | ![]() ![]() |
⇔ | ![]() ![]() |
CO_Disproportionation | ||||||||||
|
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H298 (kcal/mol) = -88.43
S298 (cal/mol*K) = -1.20 G298 (kcal/mol) = -88.08 |
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! 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_Abstraction | ||||||||||
|
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H298 (kcal/mol) = -3.09
S298 (cal/mol*K) = 8.15 G298 (kcal/mol) = -5.52 |
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! 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. | ![]() ![]() |
⇔ | ![]() ![]() |
H_Abstraction | ||||||||||
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H298 (kcal/mol) = 15.78
S298 (cal/mol*K) = -3.79 G298 (kcal/mol) = 16.91 |
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! 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. | ![]() ![]() |
⇔ | ![]() ![]() |
Disproportionation | ||||||||||
|
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H298 (kcal/mol) = -68.69
S298 (cal/mol*K) = -3.05 G298 (kcal/mol) = -67.79 |
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! 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. | ![]() ![]() |
⇔ | ![]() ![]() |
CO_Disproportionation | ||||||||||
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H298 (kcal/mol) = -85.34
S298 (cal/mol*K) = -9.35 G298 (kcal/mol) = -82.55 |
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! 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. | ![]() ![]() |
⇔ | ![]() ![]() |
CO_Disproportionation | ||||||||||
|
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H298 (kcal/mol) = -72.65
S298 (cal/mol*K) = -4.99 G298 (kcal/mol) = -71.16 |
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! 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. | ![]() ![]() |
⇔ | ![]() ![]() |
H_Abstraction | ||||||||||
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H298 (kcal/mol) = 12.69
S298 (cal/mol*K) = 4.36 G298 (kcal/mol) = 11.39 |
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! 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. | ![]() ![]() |
⇔ | ![]() ![]() |
Disproportionation | ||||||||||
|
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H298 (kcal/mol) = -65.60
S298 (cal/mol*K) = -11.20 G298 (kcal/mol) = -62.26 |
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! 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. | ![]() ![]() |
⇔ | ![]() ![]() |
Disproportionation | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -52.91
S298 (cal/mol*K) = -6.84 G298 (kcal/mol) = -50.87 |
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! 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. | ![]() ![]() |
⇔ | ![]() |
Surface_Adsorption_vdW | ||||||||||
|
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H298 (kcal/mol) = -5.17
S298 (cal/mol*K) = -22.47 G298 (kcal/mol) = 1.53 |
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! 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. | ![]() ![]() ![]() |
⇔ | ![]() ![]() |
Surface/Methane/Deutschmann_Ni | ||||||||||
|
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H298 (kcal/mol) = -22.54
S298 (cal/mol*K) = -30.35 G298 (kcal/mol) = -13.50 |
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! 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. | ![]() ![]() |
⇔ | ![]() |
Surface_Adsorption_Single | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -63.37
S298 (cal/mol*K) = -26.98 G298 (kcal/mol) = -55.33 |
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! 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. | ![]() ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Adsorption_Dissociative | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -0.79
S298 (cal/mol*K) = -35.96 G298 (kcal/mol) = 9.93 |
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! 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. | ![]() ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Adsorption_Dissociative | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = 5.48
S298 (cal/mol*K) = -38.71 G298 (kcal/mol) = 17.02 |
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! 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. | ![]() ![]() |
⇔ | ![]() |
Surface_Adsorption_Single | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -42.48
S298 (cal/mol*K) = -38.41 G298 (kcal/mol) = -31.04 |
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! 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. | ![]() ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Adsorption_Dissociative | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -10.01
S298 (cal/mol*K) = -39.10 G298 (kcal/mol) = 1.65 |
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! 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. | ![]() ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Adsorption_Dissociative | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -15.64
S298 (cal/mol*K) = -43.79 G298 (kcal/mol) = -2.59 |
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! 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. | ![]() ![]() |
⇔ | ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Dissociation_vdW | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() |
Surface_Adsorption_vdW | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -2.31
S298 (cal/mol*K) = -6.91 G298 (kcal/mol) = -0.25 |
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! 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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction_Single_vdW | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Dissociation_vdW | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() |
Surface/Methane/Deutschmann_Ni | ||||||||||
|
||||||||||||||
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. | ![]() ![]() ![]() |
⇔ | ![]() ![]() |
Surface/Methane/Deutschmann_Ni | ||||||||||
|
||||||||||||||
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. | ![]() ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Adsorption_Dissociative_Double | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -16.20
S298 (cal/mol*K) = -36.42 G298 (kcal/mol) = -5.35 |
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! 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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Dissociation | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -7.38
S298 (cal/mol*K) = -1.49 G298 (kcal/mol) = -6.94 |
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! 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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction_vdW | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = 8.90
S298 (cal/mol*K) = -27.56 G298 (kcal/mol) = 17.12 |
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! 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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction_vdW | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = 2.54
S298 (cal/mol*K) = -15.14 G298 (kcal/mol) = 7.06 |
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! 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. | ![]() ![]() |
⇔ | ![]() |
Surface_Adsorption_vdW | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -8.86
S298 (cal/mol*K) = -26.80 G298 (kcal/mol) = -0.87 |
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! 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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Dissociation_Double_vdW | ||||||||||
|
||||||||||||||
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. | ![]() ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Dissociation | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Dissociation | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Adsorption_Dissociative_Double | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -19.48
S298 (cal/mol*K) = -47.05 G298 (kcal/mol) = -5.46 |
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! 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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() |
⇔ | ![]() ![]() |
Surface_Bidentate_Dissociation | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = 1.78
S298 (cal/mol*K) = -3.87 G298 (kcal/mol) = 2.93 |
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! 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. | ![]() ![]() |
⇔ | ![]() |
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. | ![]() |
⇔ | ![]() ![]() |
Surface_Bidentate_Dissociation | ||||||||||
|
||||||||||||||
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. | ![]() ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Adsorption_Dissociative | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -18.59
S298 (cal/mol*K) = -45.06 G298 (kcal/mol) = -5.16 |
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! 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. | ![]() ![]() |
⇔ | ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Addition_Single_vdW | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() ![]() |
⇔ | ![]() |
Surface_Adsorption_Bidentate | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() |
Surface_Bidentate_Dissociation | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() |
Surface_vdW_to_Bidentate | ||||||||||
|
||||||||||||||
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. | ![]() ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Adsorption_Dissociative | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() |
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. | ![]() ![]() |
⇔ | ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() |
Surface_Bidentate_Dissociation | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Dissociation | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction_vdW | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface/Methane/Deutschmann_Ni | ||||||||||
|
||||||||||||||
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. | ![]() ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() |
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. | ![]() ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction_vdW | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Dissociation | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction_vdW | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Adsorption_Abstraction_vdW | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -33.31
S298 (cal/mol*K) = -19.56 G298 (kcal/mol) = -27.48 |
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! 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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Dissociation_vdW | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = 13.42
S298 (cal/mol*K) = 22.60 G298 (kcal/mol) = 6.68 |
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! 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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction_Single_vdW | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction_Single_vdW | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() |
Surface_Bidentate_Dissociation | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -11.01
S298 (cal/mol*K) = -0.13 G298 (kcal/mol) = -10.97 |
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! 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. | ![]() ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Dissociation_to_Bidentate | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction_vdW | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -1.76
S298 (cal/mol*K) = -21.43 G298 (kcal/mol) = 4.63 |
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! 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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Dissociation | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Dissociation | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Dissociation | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -12.46
S298 (cal/mol*K) = -2.66 G298 (kcal/mol) = -11.67 |
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! 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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -5.72
S298 (cal/mol*K) = 5.37 G298 (kcal/mol) = -7.32 |
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! 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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Dissociation | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Dissociation_Beta | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() |
⇔ | ![]() ![]() |
Surface_Bidentate_Dissociation | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Dissociation_Beta | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface/Methane/Deutschmann_Ni | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface/Methane/Deutschmann_Ni | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface/Methane/Deutschmann_Ni | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Dissociation | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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;*$C] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW CX(22)+C.[Pt](53)<=>CHX(25)+C[Pt](52) 8.813437e+16 0.210 27.823 | ||||||||||||||
565. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction_vdW | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -17.75
S298 (cal/mol*K) = -16.81 G298 (kcal/mol) = -12.74 |
||||||||||||||
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CX(22), CHX(25); O.[Pt](111), HOX(23); ! Average of [Average of [From training reaction 40 used for O-R;*=C=R]] ! Estimated using template [O-R;*C] for rate rule [O-R;*$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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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$*;*-C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -172.37 kJ/mol CX(22)+CXHO(26)<=>OCX(21)+CHX(25) 2.830926e+21 -0.156 14.209 | ||||||||||||||
570. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -20.29
S298 (cal/mol*K) = -1.67 G298 (kcal/mol) = -19.79 |
||||||||||||||
! Template reaction: Surface_Abstraction ! Flux pairs: CX(22), CHX(25); HOX(23), OX(20); ! Matched reaction 28 HOX_3 + CX_1 <=> OX_5 + CHX_4 in Surface_Abstraction/training ! This reaction matched rate rule [O;*#C-H] ! family: Surface_Abstraction ! metal: None ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions matched the same entry in Surface_Abstraction, but this direction is exergonic. ! dGrxn(298 K) = 82.81 kJ/mol HOX(23)+CX(22)<=>OX(20)+CHX(25) 2.430000e+21 -0.312 28.418 | ||||||||||||||
574. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -12.74
S298 (cal/mol*K) = -3.53 G298 (kcal/mol) = -11.69 |
||||||||||||||
! Template reaction: Surface_Abstraction ! Flux pairs: CX(22), CHX(25); C[Pt](52), CH2X(151); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 28 used for C$*;*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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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$*;*=C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -92.93 kJ/mol CX(22)+CH2X(151)<=>CHX(25)+CHX(25) 4.860000e+21 -0.312 28.418 | ||||||||||||||
618. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -13.81
S298 (cal/mol*K) = -6.98 G298 (kcal/mol) = -11.73 |
||||||||||||||
! Template reaction: Surface_Abstraction ! Flux pairs: CX(22), CHX(25); CC[Pt](128), C2H4X(183); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 28 used for C$*;*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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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;*$C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW CX(22)+C.[Pt](53)<=>HX(19)+CC#[Pt](226) 8.813437e+16 0.210 27.823 | ||||||||||||||
636. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -36.14
S298 (cal/mol*K) = -7.33 G298 (kcal/mol) = -33.96 |
||||||||||||||
! Template reaction: Surface_Abstraction ! Flux pairs: CX(22), CC#[Pt](226); C2H3OX(182), OCX(21); ! Average of [Average of [From training reaction 28 used for C$*;*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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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$*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -182.08 kJ/mol CX(22)+CO[Pt](164)<=>OX(20)+CC#[Pt](226) 2.430000e+21 -0.312 28.418 | ||||||||||||||
644. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -25.43
S298 (cal/mol*K) = -7.20 G298 (kcal/mol) = -23.28 |
||||||||||||||
! Template reaction: Surface_Abstraction ! Flux pairs: CX(22), CC#[Pt](226); CC[Pt](128), CH2X(151); ! Average of [Average of [From training reaction 28 used for C$*;*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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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$*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -141.26 kJ/mol CX(22)+C2H4X(183)<=>CHX(25)+CC#[Pt](226) 2.430000e+21 -0.312 28.418 DUPLICATE | ||||||||||||||
648. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -34.17
S298 (cal/mol*K) = -1.36 G298 (kcal/mol) = -33.76 |
||||||||||||||
! Template reaction: Surface_Abstraction ! Flux pairs: CX(22), CHX(25); C2H4X(183), CC#[Pt](226); ! Average of [Average of [From training reaction 28 used for C$*;*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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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$*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -72.65 kJ/mol CX(22)+C2H3X2(224)<=>CHX(25)+C2H2X2(225) 5.661851e+21 -0.156 14.209 | ||||||||||||||
968. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Adsorption_Abstraction_vdW | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = 7.42
S298 (cal/mol*K) = -21.13 G298 (kcal/mol) = 13.72 |
||||||||||||||
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH2OX(152), CO[Pt](164); CHX(25), CX(22); ! Average of [From training reaction 43 used for O=C;*C-H] ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CHX(25)+CH2OX(152)<=>CX(22)+CO[Pt](164) 1.814000e+20 0.000 9.685 | ||||||||||||||
1238. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -40.47
S298 (cal/mol*K) = 2.41 G298 (kcal/mol) = -41.18 |
||||||||||||||
! Template reaction: Surface_Abstraction ! Flux pairs: CX(22), CHX(25); [Pt]CO[Pt](150), CHOX2(223); ! Average of [Average of [From training reaction 39 used for O;*-C-H] + Average of [From training reaction 28 used for C$*;*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. | ![]() ![]() |
⇔ | ![]() ![]() |
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;*$C] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CX(22)+CH2OX(152)<=>CHX(25)+CXHO(26) 4.406719e+16 0.210 27.823 | ||||||||||||||
1643. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Dissociation | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = 18.76
S298 (cal/mol*K) = -18.36 G298 (kcal/mol) = 24.23 |
||||||||||||||
! Template reaction: Surface_Dissociation ! Flux pairs: C3H3X2(483), CX(22); C3H3X2(483), C2H3X2(224); ! Average of [From training reaction 48 used for C-H;VacantSite + Average of [From training reaction 4 used for C-OH;VacantSite]] ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 78.5 to 84.6 kJ/mol to match endothermicity of reaction. site(18)+C3H3X2(483)<=>CX(22)+C2H3X2(224) 7.359755e+22 -0.106 20.228 | ||||||||||||||
1672. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -27.71
S298 (cal/mol*K) = 1.43 G298 (kcal/mol) = -28.14 |
||||||||||||||
! Template reaction: Surface_Abstraction ! Flux pairs: CX(22), C3H3X2(483); C2H3OX2(349), OX(20); ! Average of [Average of [From training reaction 28 used for C$*;*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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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$*;*C-C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -89.95 kJ/mol CX(22)+C3H4X2(460)<=>CHX(25)+C3H3X2(483) 4.860000e+21 -0.312 28.418 DUPLICATE | ||||||||||||||
1696. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -20.45
S298 (cal/mol*K) = 3.52 G298 (kcal/mol) = -21.50 |
||||||||||||||
! Template reaction: Surface_Abstraction ! Flux pairs: CX(22), CHX(25); C3H4X2(460), C3H3X2(483); ! Average of [Average of [From training reaction 28 used for C$*;*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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Dissociation | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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$*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -15.92 kJ/mol CX(22)+C3H2X2(504)<=>CHX(25)+C3HX2(578) 2.430000e+21 -0.312 28.418 DUPLICATE | ||||||||||||||
2072. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -7.59
S298 (cal/mol*K) = -12.71 G298 (kcal/mol) = -3.81 |
||||||||||||||
! Template reaction: Surface_Abstraction ! Flux pairs: CX(22), CHX(25); C3H2X2(504), C3HX2(578); ! Average of [Average of [From training reaction 28 used for C$*;*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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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$*;*-C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -15.92 kJ/mol CX(22)+C3H2X2(504)<=>CHX(25)+C3HX2(578) 2.830926e+21 -0.156 14.209 DUPLICATE | ||||||||||||||
2450. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Dissociation | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = 37.19
S298 (cal/mol*K) = -23.29 G298 (kcal/mol) = 44.14 |
||||||||||||||
! Template reaction: Surface_Dissociation ! Flux pairs: C2H2OX2(514), CX(22); C2H2OX2(514), [Pt]CO[Pt](150); ! Average of [From training reaction 48 used for C-H;VacantSite + Average of [From training reaction 4 used for C-OH;VacantSite]] ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 155.6 to 163.7 kJ/mol to match endothermicity of reaction. site(18)+C2H2OX2(514)<=>CX(22)+[Pt]CO[Pt](150) 7.359755e+22 -0.106 39.133 | ||||||||||||||
2485. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -28.27
S298 (cal/mol*K) = 4.23 G298 (kcal/mol) = -29.53 |
||||||||||||||
! Template reaction: Surface_Abstraction ! Flux pairs: CX(22), C2H2OX2(514); C2H3OX2(349), CHX(25); ! Average of [Average of [From training reaction 28 used for C$*;*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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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$*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -123.56 kJ/mol CX(22)+C2H3OX2(349)<=>CHX(25)+C2H2OX2(514) 2.430000e+21 -0.312 28.418 DUPLICATE | ||||||||||||||
2996. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Dissociation | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = 19.12
S298 (cal/mol*K) = -1.19 G298 (kcal/mol) = 19.48 |
||||||||||||||
! Template reaction: Surface_Dissociation ! Flux pairs: OC#[Pt](208), CX(22); OC#[Pt](208), HOX(23); ! Average of [From training reaction 4 used for C-OH;VacantSite] ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation site(18)+OC#[Pt](208)<=>HOX(23)+CX(22) 1.460000e+24 -0.213 19.125 | ||||||||||||||
2999. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction_vdW | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -23.96
S298 (cal/mol*K) = -15.44 G298 (kcal/mol) = -19.36 |
||||||||||||||
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CX(22), OC#[Pt](208); O.[Pt](111), HX(19); ! Average of [Average of [Average of [From training reaction 40 used for O-R;*=C=R]] + Average of [Average of [From training reaction 40 used for ! O-R;*=C=R] + Average of [From training reaction 40 used for O-R;*=C=R]]] ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*$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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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$*;*=C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -121.90 kJ/mol CX(22)+CH2OX(221)<=>CHX(25)+OC#[Pt](208) 2.430000e+21 -0.312 28.418 DUPLICATE | ||||||||||||||
3014. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -31.56
S298 (cal/mol*K) = -8.15 G298 (kcal/mol) = -29.13 |
||||||||||||||
! Template reaction: Surface_Abstraction ! Flux pairs: CX(22), CHX(25); CH2OX(221), OC#[Pt](208); ! Average of [Average of [From training reaction 28 used for C$*;*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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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$*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -141.26 kJ/mol CX(22)+C2H4X(183)<=>CHX(25)+CC#[Pt](226) 2.430000e+21 -0.312 28.418 DUPLICATE | ||||||||||||||
3117. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -34.17
S298 (cal/mol*K) = -1.36 G298 (kcal/mol) = -33.76 |
||||||||||||||
! Template reaction: Surface_Abstraction ! Flux pairs: C2H4X(183), CC#[Pt](226); CX(22), CHX(25); ! Average of [From training reaction 28 used for C$*;*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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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$*;*C-C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -89.95 kJ/mol CX(22)+C3H4X2(460)<=>CHX(25)+C3H3X2(483) 4.860000e+21 -0.312 28.418 DUPLICATE | ||||||||||||||
3148. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -20.45
S298 (cal/mol*K) = 3.52 G298 (kcal/mol) = -21.50 |
||||||||||||||
! Template reaction: Surface_Abstraction ! Flux pairs: C3H4X2(460), C3H3X2(483); CX(22), CHX(25); ! Average of [From training reaction 28 used for C$*;*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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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$*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -123.56 kJ/mol CX(22)+C2H3OX2(349)<=>CHX(25)+C2H2OX2(514) 2.430000e+21 -0.312 28.418 DUPLICATE | ||||||||||||||
3159. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -28.27
S298 (cal/mol*K) = 4.23 G298 (kcal/mol) = -29.53 |
||||||||||||||
! Template reaction: Surface_Abstraction ! Flux pairs: C2H3OX2(349), C2H2OX2(514); CX(22), CHX(25); ! Average of [From training reaction 28 used for C$*;*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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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$*;*=C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -121.90 kJ/mol CX(22)+CH2OX(221)<=>CHX(25)+OC#[Pt](208) 2.430000e+21 -0.312 28.418 DUPLICATE | ||||||||||||||
3173. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -31.56
S298 (cal/mol*K) = -8.15 G298 (kcal/mol) = -29.13 |
||||||||||||||
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX(221), OC#[Pt](208); CX(22), CHX(25); ! Average of [From training reaction 28 used for C$*;*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. | ![]() ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() |
⇔ | ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Addition_Single_vdW | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() ![]() |
Surface_Dissociation_to_Bidentate | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() |
⇔ | ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Dissociation | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction_Single_vdW | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction_Single_vdW | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction_Single_vdW | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Dissociation | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction_Single_vdW | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction_Single_vdW | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction_Single_vdW | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction_Single_vdW | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction_vdW | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = 13.17
S298 (cal/mol*K) = -23.83 G298 (kcal/mol) = 20.27 |
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! 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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction_vdW | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = 0.87
S298 (cal/mol*K) = -23.32 G298 (kcal/mol) = 7.82 |
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! 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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction_Single_vdW | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -18.95
S298 (cal/mol*K) = -3.09 G298 (kcal/mol) = -18.03 |
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! 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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() ![]() |
⇔ | ![]() |
Surface_Adsorption_Bidentate | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -27.19
S298 (cal/mol*K) = -41.48 G298 (kcal/mol) = -14.83 |
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! 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. | ![]() |
⇔ | ![]() ![]() |
Surface_Bidentate_Dissociation | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = 7.71
S298 (cal/mol*K) = -5.57 G298 (kcal/mol) = 9.37 |
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! 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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction_vdW | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = 10.49
S298 (cal/mol*K) = -13.75 G298 (kcal/mol) = 14.59 |
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! 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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Dissociation | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -15.32
S298 (cal/mol*K) = -2.88 G298 (kcal/mol) = -14.47 |
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! 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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -15.50
S298 (cal/mol*K) = 0.47 G298 (kcal/mol) = -15.64 |
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! 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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -7.94
S298 (cal/mol*K) = -1.39 G298 (kcal/mol) = -7.53 |
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! 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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction_vdW | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = 16.85
S298 (cal/mol*K) = -26.17 G298 (kcal/mol) = 24.65 |
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! 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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -5.68
S298 (cal/mol*K) = -1.92 G298 (kcal/mol) = -5.11 |
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! 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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -28.23
S298 (cal/mol*K) = -3.06 G298 (kcal/mol) = -27.32 |
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! 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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -5.93
S298 (cal/mol*K) = 1.70 G298 (kcal/mol) = -6.44 |
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! 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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -5.93
S298 (cal/mol*K) = 1.70 G298 (kcal/mol) = -6.44 |
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! 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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() |
⇔ | ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction_Single_vdW | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction_Single_vdW | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction_Single_vdW | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction_Single_vdW | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction_Single_vdW | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction_Single_vdW | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction_Single_vdW | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction_Single_vdW | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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$*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -85.62 kJ/mol CX(22)+C2H2O2X3(433)<=>CHX(25)+C2HO2X3(1045) 2.430000e+21 -0.312 28.418 DUPLICATE | ||||||||||||||
5142. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -33.26
S298 (cal/mol*K) = -42.93 G298 (kcal/mol) = -20.46 |
||||||||||||||
! Template reaction: Surface_Abstraction ! Flux pairs: CX(22), C2HO2X3(1045); C2H2O2X3(433), CHX(25); ! Average of [Average of [From training reaction 28 used for C$*;*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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
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. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface/Methane/Deutschmann_Ni | ||||||||||
|
||||||||||||||
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 |