Index | Reaction | Family | ||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
16. | ![]() ![]() |
⇔ | ![]() |
R_Recombination | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -105.07
S298 (cal/mol*K) = -29.43 G298 (kcal/mol) = -96.30 |
||||||||||||||
! Template reaction: R_Recombination ! Flux pairs: CH3(9), CH4(1); H(11), CH4(1); ! Matched reaction 57 H + CH3 <=> CH4 in R_Recombination/training ! This reaction matched rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_N-2CNO->O] ! family: R_Recombination H(11)+CH3(9)=CH4(1) 1.930000e+14 0.000 0.270 | ||||||||||||||
17. | ![]() ![]() |
⇔ | ![]() |
R_Recombination | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -118.76
S298 (cal/mol*K) = -26.29 G298 (kcal/mol) = -110.93 |
||||||||||||||
! Template reaction: R_Recombination ! Flux pairs: OH(16), H2O(4); H(11), H2O(4); ! Matched reaction 64 H + OH <=> H2O in R_Recombination/training ! This reaction matched rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_2CNO->O] ! family: R_Recombination H(11)+OH(16)=H2O(4) 1.620000e+14 0.000 0.150 | ||||||||||||||
18. | ![]() ![]() |
⇔ | ![]() |
R_Recombination | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -104.21
S298 (cal/mol*K) = -23.60 G298 (kcal/mol) = -97.17 |
||||||||||||||
! Template reaction: R_Recombination ! Flux pairs: H(11), H2(5); H(11), H2(5); ! Matched reaction 56 H + H <=> H2 in R_Recombination/training ! This reaction matched rate rule [Root_1R->H_N-2R->S_2CHNO->H] ! family: R_Recombination H(11)+H(11)=H2(5) 5.450000e+10 0.000 1.500 | ||||||||||||||
20. | ![]() ![]() |
⇔ | ![]() |
R_Recombination | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -90.45
S298 (cal/mol*K) = -38.11 G298 (kcal/mol) = -79.09 |
||||||||||||||
! Template reaction: R_Recombination ! Flux pairs: CH3(9), C2H6(7); CH3(9), C2H6(7); ! Matched reaction 9 CH3 + CH3 <=> C2H6 in R_Recombination/training ! This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing] ! family: R_Recombination CH3(9)+CH3(9)=C2H6(7) 9.450000e+14 -0.538 0.135 | ||||||||||||||
21. | ![]() ![]() |
⇔ | ![]() |
R_Recombination | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -101.11
S298 (cal/mol*K) = -31.76 G298 (kcal/mol) = -91.65 |
||||||||||||||
! Template reaction: R_Recombination ! Flux pairs: C2H5(12), C2H6(7); H(11), C2H6(7); ! Matched reaction 58 H + C2H5 <=> C2H6-2 in R_Recombination/training ! This reaction matched rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O_3R!H->C_Sp-3C-2CN] ! family: R_Recombination H(11)+C2H5(12)=C2H6(7) 1.000000e+14 0.000 0.000 | ||||||||||||||
22. | ![]() ![]() |
⇔ | ![]() |
1,2_Insertion_CO | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = 0.01
S298 (cal/mol*K) = -26.20 G298 (kcal/mol) = 7.82 |
||||||||||||||
! Template reaction: 1,2_Insertion_CO ! Flux pairs: CO(6), CH2O(8); H2(5), CH2O(8); ! Matched reaction 2 H2 + CO <=> CH2O in 1,2_Insertion_CO/training ! This reaction matched rate rule [CO;H2] ! family: 1,2_Insertion_CO H2(5)+CO(6)=CH2O(8) 2.890000e+09 1.160 82.100 | ||||||||||||||
23. | ![]() ![]() |
⇔ | ![]() |
R_Recombination | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -88.42
S298 (cal/mol*K) = -27.40 G298 (kcal/mol) = -80.26 |
||||||||||||||
! Template reaction: R_Recombination ! Flux pairs: HCO(14), CH2O(8); H(11), CH2O(8); ! Matched reaction 63 H + CHO <=> CH2O in R_Recombination/training ! This reaction matched rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] ! family: R_Recombination H(11)+HCO(14)=CH2O(8) 4.680000e+10 0.000 -4.530 | ||||||||||||||
27. | ![]() ![]() |
⇔ | ![]() |
R_Recombination | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -89.34
S298 (cal/mol*K) = -41.17 G298 (kcal/mol) = -77.07 |
||||||||||||||
! Template reaction: R_Recombination ! Flux pairs: C2H5(12), C3H8(10); CH3(9), C3H8(10); ! Matched reaction 10 CH3 + C2H5 <=> C3H8 in R_Recombination/training ! This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C] ! family: R_Recombination CH3(9)+C2H5(12)=C3H8(10) 1.230000e+15 -0.562 0.021 | ||||||||||||||
32. | ![]() ![]() |
⇔ | ![]() |
R_Addition_MultipleBond | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -35.51
S298 (cal/mol*K) = -20.56 G298 (kcal/mol) = -29.39 |
||||||||||||||
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2H4(17), C2H5(12); H(11), C2H5(12); ! Matched reaction 2541 H + C2H4 <=> C2H5-2 in R_Addition_MultipleBond/training ! This reaction matched rate rule [Cds-HH_Cds-HH;HJ] ! family: R_Addition_MultipleBond H(11)+C2H4(17)=C2H5(12) 4.620000e+08 1.640 1.010 | ||||||||||||||
35. | ![]() ![]() |
⇔ | ![]() |
R_Recombination | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -92.24
S298 (cal/mol*K) = -33.04 G298 (kcal/mol) = -82.40 |
||||||||||||||
! Template reaction: R_Recombination ! Flux pairs: OH(16), CH3OH(13); CH3(9), CH3OH(13); ! Matched reaction 73 CH3 + OH <=> CH4O in R_Recombination/training ! This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C] ! family: R_Recombination OH(16)+CH3(9)=CH3OH(13) 6.030000e+13 0.000 0.000 | ||||||||||||||
39. | ![]() ![]() |
⇔ | ![]() |
R_Addition_COm | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -15.77
S298 (cal/mol*K) = -22.41 G298 (kcal/mol) = -9.10 |
||||||||||||||
! Template reaction: R_Addition_COm ! Flux pairs: CO(6), HCO(14); H(11), HCO(14); ! Matched reaction 4 H + CO <=> CHO in R_Addition_COm/training ! This reaction matched rate rule [COm;H_rad] ! family: R_Addition_COm H(11)+CO(6)=HCO(14) 1.180000e+11 0.000 2.720 | ||||||||||||||
40. | ![]() ![]() |
⇔ | ![]() |
1,2_Insertion_CO | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = 4.38
S298 (cal/mol*K) = -28.71 G298 (kcal/mol) = 12.93 |
||||||||||||||
! Template reaction: 1,2_Insertion_CO ! Flux pairs: CO(6), CH3CHO(15); CH4(1), CH3CHO(15); ! Matched reaction 3 CH4 + CO <=> C2H4O in 1,2_Insertion_CO/training ! This reaction matched rate rule [CO;C_methane] ! family: 1,2_Insertion_CO CO(6)+CH4(1)=CH3CHO(15) 6.560000e+04 2.860 86.900 | ||||||||||||||
42. | ![]() ![]() |
⇔ | ![]() |
R_Recombination | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -84.92
S298 (cal/mol*K) = -35.72 G298 (kcal/mol) = -74.27 |
||||||||||||||
! Template reaction: R_Recombination ! Flux pairs: HCO(14), CH3CHO(15); CH3(9), CH3CHO(15); ! Matched reaction 71 CH3 + CHO <=> C2H4O in R_Recombination/training ! This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O] ! family: R_Recombination HCO(14)+CH3(9)=CH3CHO(15) 1.810000e+13 0.000 0.000 | ||||||||||||||
54. | ![]() ![]() |
⇔ | ![]() ![]() |
CO_Disproportionation | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -89.29
S298 (cal/mol*K) = -7.02 G298 (kcal/mol) = -87.20 |
||||||||||||||
! Template reaction: CO_Disproportionation ! Flux pairs: CH3(9), CH4(1); HCO(14), CO(6); ! Matched reaction 3 HCO + CH3 <=> CO + CH4 in CO_Disproportionation/training ! This reaction matched rate rule [C_methyl;HCO] ! family: CO_Disproportionation HCO(14)+CH3(9)=CO(6)+CH4(1) 4.000000e+13 0.000 0.000 | ||||||||||||||
57. | ![]() ![]() |
⇔ | ![]() ![]() |
H_Abstraction | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = 0.86
S298 (cal/mol*K) = 5.82 G298 (kcal/mol) = -0.87 |
||||||||||||||
! Template reaction: H_Abstraction ! Flux pairs: H(11), H2(5); CH4(1), CH3(9); ! Matched reaction 186 CH4b + H <=> CH3_p1 + H2_p in H_Abstraction/training ! This reaction matched rate rule [C_methane;H_rad] ! family: H_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions matched the same entry in H_Abstraction, but this direction is exergonic. ! dGrxn(298 K) = -3.66 kJ/mol H(11)+CH4(1)=H2(5)+CH3(9) 4.100000e+03 3.156 8.755 | ||||||||||||||
58. | ![]() ![]() |
⇔ | ![]() ![]() |
H_Abstraction | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -3.95
S298 (cal/mol*K) = 2.33 G298 (kcal/mol) = -4.65 |
||||||||||||||
! Template reaction: H_Abstraction ! Flux pairs: C2H6(7), C2H5(12); CH3(9), CH4(1); ! Matched reaction 215 C2H6 + CH3_r3 <=> C2H5b + CH4 in H_Abstraction/training ! This reaction matched rate rule [C_methane;C_rad/H2/Cs\H3] ! family: H_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions matched the same entry in H_Abstraction, but this direction is exergonic. ! dGrxn(298 K) = 19.45 kJ/mol CH3(9)+C2H6(7)=CH4(1)+C2H5(12) 3.500000e+01 3.440 10.384 | ||||||||||||||
60. | ![]() ![]() |
⇔ | ![]() ![]() |
H_Abstraction | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = 16.64
S298 (cal/mol*K) = 2.03 G298 (kcal/mol) = 16.04 |
||||||||||||||
! Template reaction: H_Abstraction ! Flux pairs: HCO(14), CH2O(8); CH4(1), CH3(9); ! Matched reaction 319 HCO_r3 + CH4b <=> CH2O + CH3_p1 in H_Abstraction/training ! This reaction matched rate rule [C_methane;CO_pri_rad] ! family: H_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions matched the same entry in H_Abstraction, but this direction is exergonic. ! dGrxn(298 K) = 67.11 kJ/mol HCO(14)+CH4(1)=CH2O(8)+CH3(9) 7.280000e+03 2.850 34.250 | ||||||||||||||
63. | ![]() ![]() |
⇔ | ![]() ![]() |
H_Abstraction | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -13.70
S298 (cal/mol*K) = 3.13 G298 (kcal/mol) = -14.63 |
||||||||||||||
! Template reaction: H_Abstraction ! Flux pairs: OH(16), H2O(4); CH4(1), CH3(9); ! Matched reaction 188 CH4b + OH <=> CH3_p1 + H2O_p in H_Abstraction/training ! This reaction matched rate rule [C_methane;O_pri_rad] ! family: H_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions matched the same entry in H_Abstraction, but this direction is exergonic. ! dGrxn(298 K) = -61.21 kJ/mol OH(16)+CH4(1)=H2O(4)+CH3(9) 1.000000e+06 2.182 2.506 | ||||||||||||||
64. | ![]() ![]() |
⇔ | ![]() ![]() |
Disproportionation | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -69.55
S298 (cal/mol*K) = -8.87 G298 (kcal/mol) = -66.91 |
||||||||||||||
! Template reaction: Disproportionation ! Flux pairs: CH3(9), CH4(1); C2H5(12), C2H4(17); ! Matched reaction 5 CH3 + C2H5 <=> CH4 + C2H4 in Disproportionation/training ! This reaction matched rate rule [C_methyl;Cmethyl_Csrad] ! family: Disproportionation CH3(9)+C2H5(12)=CH4(1)+C2H4(17) 6.570000e+14 -0.680 0.000 | ||||||||||||||
170. | ![]() ![]() |
⇔ | ![]() ![]() |
CO_Disproportionation | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -102.99
S298 (cal/mol*K) = -3.88 G298 (kcal/mol) = -101.83 |
||||||||||||||
! Template reaction: CO_Disproportionation ! Flux pairs: OH(16), H2O(4); HCO(14), CO(6); ! Average of [From training reaction 10 used for O_sec_rad;HCO] ! Estimated using template [O_rad;HCO] for rate rule [O_pri_rad;HCO] ! Euclidian distance = 1.0 ! family: CO_Disproportionation OH(16)+HCO(14)=H2O(4)+CO(6) 1.240000e+23 -3.290 2.355 | ||||||||||||||
173. | ![]() ![]() |
⇔ | ![]() ![]() |
H_Abstraction | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -14.56
S298 (cal/mol*K) = -2.69 G298 (kcal/mol) = -13.76 |
||||||||||||||
! Template reaction: H_Abstraction ! Flux pairs: H2(5), H(11); OH(16), H2O(4); ! Matched reaction 312 H2 + OH <=> H2O_p + H_p in H_Abstraction/training ! This reaction matched rate rule [O_pri;H_rad] ! family: H_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions matched the same entry in H_Abstraction, but this direction is exergonic. ! dGrxn(298 K) = 57.56 kJ/mol OH(16)+H2(5)=H(11)+H2O(4) 1.820000e+09 1.210 20.070 | ||||||||||||||
174. | ![]() ![]() |
⇔ | ![]() ![]() |
H_Abstraction | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -17.65
S298 (cal/mol*K) = 5.47 G298 (kcal/mol) = -19.28 |
||||||||||||||
! Template reaction: H_Abstraction ! Flux pairs: C2H6(7), C2H5(12); OH(16), H2O(4); ! Matched reaction 212 C2H6 + OH <=> C2H5b + H2O_p in H_Abstraction/training ! This reaction matched rate rule [O_pri;C_rad/H2/Cs\H3] ! family: H_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions matched the same entry in H_Abstraction, but this direction is exergonic. ! dGrxn(298 K) = 80.66 kJ/mol OH(16)+C2H6(7)=H2O(4)+C2H5(12) 1.610000e+06 2.224 0.741 | ||||||||||||||
176. | ![]() ![]() |
⇔ | ![]() ![]() |
H_Abstraction | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -30.34
S298 (cal/mol*K) = 1.11 G298 (kcal/mol) = -30.67 |
||||||||||||||
! Template reaction: H_Abstraction ! Flux pairs: CH2O(8), HCO(14); OH(16), H2O(4); ! Matched reaction 368 OH_p23 + CH2O <=> H2O + HCO_r3 in H_Abstraction/training ! This reaction matched rate rule [O_pri;CO_pri_rad] ! family: H_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions matched the same entry in H_Abstraction, but this direction is exergonic. ! dGrxn(298 K) = 128.32 kJ/mol OH(16)+CH2O(8)=H2O(4)+HCO(14) 3.440000e+09 1.180 -0.450 | ||||||||||||||
180. | ![]() ![]() |
⇔ | ![]() ![]() |
Disproportionation | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -83.25
S298 (cal/mol*K) = -5.73 G298 (kcal/mol) = -81.54 |
||||||||||||||
! Template reaction: Disproportionation ! Flux pairs: OH(16), H2O(4); C2H5(12), C2H4(17); ! Matched reaction 13 HO + C2H5 <=> H2O + C2H4 in Disproportionation/training ! This reaction matched rate rule [O_pri_rad;Cmethyl_Csrad] ! family: Disproportionation OH(16)+C2H5(12)=H2O(4)+C2H4(17) 7.230000e+13 0.000 0.000 | ||||||||||||||
182. | ![]() ![]() |
⇔ | ![]() ![]() |
CO_Disproportionation | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -88.43
S298 (cal/mol*K) = -1.20 G298 (kcal/mol) = -88.08 |
||||||||||||||
! Template reaction: CO_Disproportionation ! Flux pairs: H(11), H2(5); HCO(14), CO(6); ! Matched reaction 0 HCO + H <=> CO + H2 in CO_Disproportionation/training ! This reaction matched rate rule [H_rad;HCO] ! family: CO_Disproportionation H(11)+HCO(14)=H2(5)+CO(6) 9.030000e+13 0.000 0.000 | ||||||||||||||
185. | ![]() ![]() |
⇔ | ![]() ![]() |
H_Abstraction | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -3.09
S298 (cal/mol*K) = 8.15 G298 (kcal/mol) = -5.52 |
||||||||||||||
! Template reaction: H_Abstraction ! Flux pairs: C2H6(7), C2H5(12); H(11), H2(5); ! Matched reaction 210 C2H6 + H <=> C2H5b + H2_p in H_Abstraction/training ! This reaction matched rate rule [H2;C_rad/H2/Cs\H3] ! family: H_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions matched the same entry in H_Abstraction, but this direction is exergonic. ! dGrxn(298 K) = 23.11 kJ/mol H(11)+C2H6(7)=H2(5)+C2H5(12) 1.150000e+08 1.900 7.530 | ||||||||||||||
187. | ![]() ![]() |
⇔ | ![]() ![]() |
H_Abstraction | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = 15.78
S298 (cal/mol*K) = -3.79 G298 (kcal/mol) = 16.91 |
||||||||||||||
! Template reaction: H_Abstraction ! Flux pairs: HCO(14), CH2O(8); H2(5), H(11); ! Matched reaction 310 H2 + HCO_r3 <=> CH2O + H in H_Abstraction/training ! This reaction matched rate rule [H2;CO_pri_rad] ! family: H_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions matched the same entry in H_Abstraction, but this direction is exergonic. ! dGrxn(298 K) = 70.77 kJ/mol H2(5)+HCO(14)=H(11)+CH2O(8) 1.800000e+06 2.000 48.940 | ||||||||||||||
190. | ![]() ![]() |
⇔ | ![]() ![]() |
Disproportionation | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -68.69
S298 (cal/mol*K) = -3.05 G298 (kcal/mol) = -67.79 |
||||||||||||||
! Template reaction: Disproportionation ! Flux pairs: H(11), H2(5); C2H5(12), C2H4(17); ! Matched reaction 4 H + C2H5 <=> H2 + C2H4 in Disproportionation/training ! This reaction matched rate rule [H_rad;Cmethyl_Csrad] ! family: Disproportionation H(11)+C2H5(12)=H2(5)+C2H4(17) 1.083000e+13 0.000 0.000 | ||||||||||||||
194. | ![]() ![]() |
⇔ | ![]() ![]() |
CO_Disproportionation | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -85.34
S298 (cal/mol*K) = -9.35 G298 (kcal/mol) = -82.55 |
||||||||||||||
! Template reaction: CO_Disproportionation ! Flux pairs: C2H5(12), C2H6(7); HCO(14), CO(6); ! Matched reaction 12 C2H5 + HCO <=> C2H6 + CO in CO_Disproportionation/training ! This reaction matched rate rule [C_rad/H2/Cs;HCO] ! family: CO_Disproportionation HCO(14)+C2H5(12)=CO(6)+C2H6(7) 4.300000e+13 0.000 0.000 | ||||||||||||||
195. | ![]() ![]() |
⇔ | ![]() ![]() |
CO_Disproportionation | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -72.65
S298 (cal/mol*K) = -4.99 G298 (kcal/mol) = -71.16 |
||||||||||||||
! Template reaction: CO_Disproportionation ! Flux pairs: HCO(14), CH2O(8); HCO(14), CO(6); ! Matched reaction 5 HCO + HCO_Y <=> CO + CH2O in CO_Disproportionation/training ! This reaction matched rate rule [CO_pri_rad;HCO] ! family: CO_Disproportionation HCO(14)+HCO(14)=CO(6)+CH2O(8) 1.800000e+13 0.000 0.000 | ||||||||||||||
224. | ![]() ![]() |
⇔ | ![]() ![]() |
H_Abstraction | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = 12.69
S298 (cal/mol*K) = 4.36 G298 (kcal/mol) = 11.39 |
||||||||||||||
! Template reaction: H_Abstraction ! Flux pairs: HCO(14), CH2O(8); C2H6(7), C2H5(12); ! Matched reaction 326 HCO_r3 + C2H6 <=> CH2O + C2H5 in H_Abstraction/training ! This reaction matched rate rule [C/H3/Cs\H3;CO_pri_rad] ! family: H_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions matched the same entry in H_Abstraction, but this direction is exergonic. ! dGrxn(298 K) = 47.66 kJ/mol HCO(14)+C2H6(7)=CH2O(8)+C2H5(12) 4.692000e+04 2.720 38.240 | ||||||||||||||
227. | ![]() ![]() |
⇔ | ![]() ![]() |
Disproportionation | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -65.60
S298 (cal/mol*K) = -11.20 G298 (kcal/mol) = -62.26 |
||||||||||||||
! Template reaction: Disproportionation ! Flux pairs: C2H5(12), C2H6(7); C2H5(12), C2H4(17); ! Matched reaction 6 C2H5 + C2H5-2 <=> C2H6 + C2H4 in Disproportionation/training ! This reaction matched rate rule [C_rad/H2/Cs;Cmethyl_Csrad] ! family: Disproportionation C2H5(12)+C2H5(12)=C2H4(17)+C2H6(7) 6.900000e+13 -0.350 0.000 | ||||||||||||||
282. | ![]() ![]() |
⇔ | ![]() ![]() |
Disproportionation | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -52.91
S298 (cal/mol*K) = -6.84 G298 (kcal/mol) = -50.87 |
||||||||||||||
! Template reaction: Disproportionation ! Flux pairs: HCO(14), C2H4(17); C2H5(12), CH2O(8); ! Average of [From training reaction 5 used for Y_rad;Cmethyl_Csrad + Average of [Average of [From training reaction 64 used for CO_pri_rad;O_Csrad]]] ! Estimated using average of templates [Y_rad;Cmethyl_Csrad] + [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cmethyl_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation HCO(14)+C2H5(12)=CH2O(8)+C2H4(17) 5.972864e+14 -0.340 0.000 | ||||||||||||||
1. | ![]() ![]() ![]() |
⇔ | ![]() ![]() |
Surface/Deutschmann_Ni | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -41.59
S298 (cal/mol*K) = -30.35 G298 (kcal/mol) = -32.55 |
||||||||||||||
! Library reaction: Surface/Deutschmann_Ni ! Flux pairs: H2(5), HX(19); site(18), HX(19); site(18), HX(19); site(18)+site(18)+H2(5)=HX(19)+HX(19) 3.200e-02 0.000 0.000 STICK | ||||||||||||||
341. | ![]() ![]() |
⇔ | ![]() |
Surface_Adsorption_Single | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -72.90
S298 (cal/mol*K) = -26.98 G298 (kcal/mol) = -64.86 |
||||||||||||||
! Template reaction: Surface_Adsorption_Single ! Flux pairs: site(18), HX(19); H(11), HX(19); ! Exact match found for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single site(18)+H(11)=HX(19) 1.000e-01 0.000 0.000 STICK | ||||||||||||||
6. | ![]() ![]() |
⇔ | ![]() ![]() ![]() |
Surface/Deutschmann_Ni | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = 35.71
S298 (cal/mol*K) = 39.10 G298 (kcal/mol) = 24.06 |
||||||||||||||
! Library reaction: Surface/Deutschmann_Ni ! Flux pairs: HOX(23), H2O(4); HX(19), site(18); HX(19), site(18); HX(19)+HOX(23)=site(18)+site(18)+H2O(4) 1.850000e+20 0.086 9.919 | ||||||||||||||
439. | ![]() ![]() |
⇔ | ![]() |
Surface_Adsorption_Single | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -81.57
S298 (cal/mol*K) = -38.42 G298 (kcal/mol) = -70.12 |
||||||||||||||
! Template reaction: Surface_Adsorption_Single ! Flux pairs: site(18), HOX(23); OH(16), HOX(23); ! Exact match found for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single site(18)+OH(16)=HOX(23) 1.000e-01 0.000 0.000 STICK | ||||||||||||||
3. | ![]() ![]() |
⇔ | ![]() |
Surface/Deutschmann_Ni | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -31.73
S298 (cal/mol*K) = -36.16 G298 (kcal/mol) = -20.95 |
||||||||||||||
! Library reaction: Surface/Deutschmann_Ni ! Flux pairs: site(18), OCX(21); CO(6), OCX(21); site(18)+CO(6)=OCX(21) 5.000e-01 0.000 0.000 STICK | ||||||||||||||
2. | ![]() ![]() ![]() |
⇔ | ![]() ![]() |
Surface/Deutschmann_Ni | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -169.99
S298 (cal/mol*K) = -41.80 G298 (kcal/mol) = -157.53 |
||||||||||||||
! Library reaction: Surface/Deutschmann_Ni ! Flux pairs: O2(2), OX(20); site(18), OX(20); site(18), OX(20); site(18)+site(18)+O2(2)=OX(20)+OX(20) 4.360e-02 -0.206 0.359 STICK | ||||||||||||||
7. | ![]() ![]() |
⇔ | ![]() ![]() ![]() |
Surface/Deutschmann_Ni | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = 2.63
S298 (cal/mol*K) = 37.61 G298 (kcal/mol) = -8.58 |
||||||||||||||
! Library reaction: Surface/Deutschmann_Ni ! Flux pairs: HOX(23), H2O(4); HOX(23), site(18); HOX(23), OX(20); HOX(23)+HOX(23)=site(18)+OX(20)+H2O(4) 2.340000e+20 0.274 22.060 | ||||||||||||||
11. | ![]() ![]() |
⇔ | ![]() ![]() ![]() |
Surface/Deutschmann_Ni | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = 49.11
S298 (cal/mol*K) = 36.42 G298 (kcal/mol) = 38.26 |
||||||||||||||
! Library reaction: Surface/Deutschmann_Ni ! Flux pairs: OCX(21), CO2(3); OX(20), site(18); OX(20), site(18); OX(20)+OCX(21)=site(18)+site(18)+CO2(3) 2.000000e+19 0.000 29.541 | ||||||||||||||
446. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Dissociation | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -33.08
S298 (cal/mol*K) = -1.49 G298 (kcal/mol) = -32.64 |
||||||||||||||
! Template reaction: Surface_Dissociation ! Flux pairs: HOX(23), OX(20); HOX(23), HX(19); ! Matched reaction 32 HOX_1 + Ni_4 <=> OX_3 + HX_5 in Surface_Dissociation/training ! This reaction matched rate rule [Combined;VacantSite] ! family: Surface_Dissociation site(18)+HOX(23)=OX(20)+HX(19) 2.250000e+20 0.188 7.075 | ||||||||||||||
181. | ![]() ![]() |
⇔ | ![]() |
Surface_Adsorption_vdW | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -5.17
S298 (cal/mol*K) = -22.47 G298 (kcal/mol) = 1.53 |
||||||||||||||
! Template reaction: Surface_Adsorption_vdW ! Flux pairs: site(18), H2OX(105); H2O(4), H2OX(105); ! Exact match found for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_vdW site(18)+H2O(4)=H2OX(105) 1.000e-01 0.000 0.000 STICK | ||||||||||||||
65. | ![]() ![]() |
⇔ | ![]() |
Surface_Adsorption_vdW | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -2.31
S298 (cal/mol*K) = -6.91 G298 (kcal/mol) = -0.25 |
||||||||||||||
! Template reaction: Surface_Adsorption_vdW ! Flux pairs: site(18), CH4X(52); CH4(1), CH4X(52); ! Exact match found for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_vdW site(18)+CH4(1)=CH4X(52) 1.000e-01 0.000 0.000 STICK | ||||||||||||||
168. | ![]() ![]() |
⇔ | ![]() |
Surface_Adsorption_vdW | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = 6.47
S298 (cal/mol*K) = -22.53 G298 (kcal/mol) = 13.18 |
||||||||||||||
! Template reaction: Surface_Adsorption_vdW ! Flux pairs: site(18), CO2X(103); CO2(3), CO2X(103); ! Exact match found for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_vdW ! Ea raised from 0.0 to 26.4 kJ/mol to match endothermicity of reaction. site(18)+CO2(3)=CO2X(103) 1.000e-01 0.000 6.320 STICK | ||||||||||||||
4. | ![]() ![]() |
⇔ | ![]() ![]() ![]() |
Surface/Deutschmann_Ni | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = 10.59
S298 (cal/mol*K) = 35.96 G298 (kcal/mol) = -0.13 |
||||||||||||||
! Library reaction: Surface/Deutschmann_Ni ! Flux pairs: CH3X(22), CH4(1); HX(19), site(18); HX(19), site(18); HX(19)+CH3X(22)=site(18)+site(18)+CH4(1) 1.440000e+22 -0.087 15.153 | ||||||||||||||
5. | ![]() ![]() |
⇔ | ![]() ![]() ![]() |
Surface/Deutschmann_Ni | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -22.49
S298 (cal/mol*K) = 34.47 G298 (kcal/mol) = -32.76 |
||||||||||||||
! Library reaction: Surface/Deutschmann_Ni ! Flux pairs: CH3X(22), CH4(1); HOX(23), site(18); HOX(23), OX(20); HOX(23)+CH3X(22)=site(18)+OX(20)+CH4(1) 2.980000e+22 0.101 6.166 | ||||||||||||||
228. | ![]() ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Adsorption_Dissociative | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = 4.93
S298 (cal/mol*K) = -38.71 G298 (kcal/mol) = 16.47 |
||||||||||||||
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H6(7), CH3X(22); C2H6(7), CH3X(22); ! Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative site(18)+site(18)+C2H6(7)=CH3X(22)+CH3X(22) 1.000e-02 0.000 10.000 STICK | ||||||||||||||
309. | ![]() ![]() |
⇔ | ![]() |
Surface_Adsorption_Single | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -42.76
S298 (cal/mol*K) = -38.41 G298 (kcal/mol) = -31.31 |
||||||||||||||
! Template reaction: Surface_Adsorption_Single ! Flux pairs: site(18), CH3X(22); CH3(9), CH3X(22); ! Exact match found for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single site(18)+CH3(9)=CH3X(22) 1.000e-01 0.000 0.000 STICK | ||||||||||||||
383. | ![]() ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Adsorption_Dissociative | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -32.09
S298 (cal/mol*K) = -43.79 G298 (kcal/mol) = -19.04 |
||||||||||||||
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH3OH(13), HOX(23); CH3OH(13), CH3X(22); ! Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative site(18)+site(18)+CH3OH(13)=HOX(23)+CH3X(22) 1.000e-02 0.000 10.000 STICK | ||||||||||||||
452. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Dissociation | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = 9.63
S298 (cal/mol*K) = 3.35 G298 (kcal/mol) = 8.63 |
||||||||||||||
! Template reaction: Surface_Dissociation ! Flux pairs: CH2X(185), CH3X(22); HX(19), CH3X(22); ! Matched reaction 16 CH2X_3 + HX_5 <=> CH3X_1 + Ni_4 in Surface_Dissociation/training ! This reaction matched rate rule [Combined;VacantSite] ! family: Surface_Dissociation HX(19)+CH2X(185)=site(18)+CH3X(22) 3.090000e+23 -0.087 13.671 | ||||||||||||||
455. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -23.45
S298 (cal/mol*K) = 1.86 G298 (kcal/mol) = -24.01 |
||||||||||||||
! Template reaction: Surface_Abstraction ! Flux pairs: HOX(23), CH3X(22); CH2X(185), OX(20); ! Matched reaction 24 CH2X_1 + HOX_3 <=> CH3X_4 + OX_5 in Surface_Abstraction/training ! This reaction matched rate rule [Abstracting;R-H] ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions matched the same entry in Surface_Abstraction, but this direction is exergonic. ! dGrxn(298 K) = 100.45 kJ/mol HOX(23)+CH2X(185)=OX(20)+CH3X(22) 1.390000e+21 0.101 4.541 | ||||||||||||||
457. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Dissociation | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = 19.44
S298 (cal/mol*K) = 0.95 G298 (kcal/mol) = 19.16 |
||||||||||||||
! Template reaction: Surface_Dissociation ! Flux pairs: CHX(26), CH2X(185); HX(19), CH2X(185); ! Matched reaction 18 CHX_3 + HX_5 <=> CH2X_1 + Ni_4 in Surface_Dissociation/training ! This reaction matched rate rule [Combined;VacantSite] ! family: Surface_Dissociation ! Ea raised from 81.0 to 81.1 kJ/mol to match endothermicity of reaction. HX(19)+CHX(26)=site(18)+CH2X(185) 9.770000e+24 -0.087 19.387 | ||||||||||||||
460. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -13.64
S298 (cal/mol*K) = -0.53 G298 (kcal/mol) = -13.48 |
||||||||||||||
! Template reaction: Surface_Abstraction ! Flux pairs: HOX(23), CH2X(185); CHX(26), OX(20); ! Matched reaction 26 CHX_1 + HOX_3 <=> CH2X_4 + OX_5 in Surface_Abstraction/training ! This reaction matched rate rule [Abstracting;R-H] ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions matched the same entry in Surface_Abstraction, but this direction is exergonic. ! dGrxn(298 K) = 56.40 kJ/mol HOX(23)+CHX(26)=OX(20)+CH2X(185) 4.400000e+22 0.101 10.134 | ||||||||||||||
462. | ![]() ![]() |
⇔ | ![]() ![]() |
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(185), CH3X(22); CH2X(185), CHX(26); ! Exact match found for rate rule [Abstracting;R-H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions matched the same entry in Surface_Abstraction, but this direction is exergonic. ! dGrxn(298 K) = -44.04 kJ/mol CH2X(185)+CH2X(185)=CHX(26)+CH3X(22) 1.000000e+22 0.000 9.560 | ||||||||||||||
13. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface/Deutschmann_Ni | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = 38.87
S298 (cal/mol*K) = 3.23 G298 (kcal/mol) = 37.91 |
||||||||||||||
! Library reaction: Surface/Deutschmann_Ni ! Flux pairs: CHX(26), CXHO(27); OX(20), site(18); OX(20)+CHX(26)=site(18)+CXHO(27) 4.590000e+20 0.000 26.267 | ||||||||||||||
285. | ![]() ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Adsorption_Dissociative | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -35.71
S298 (cal/mol*K) = -42.06 G298 (kcal/mol) = -23.17 |
||||||||||||||
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH2O(8), CXHO(27); CH2O(8), HX(19); ! Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Dissociative site(18)+site(18)+CH2O(8)=HX(19)+CXHO(27) 2.000e-02 0.000 10.000 STICK | ||||||||||||||
406. | ![]() ![]() |
⇔ | ![]() |
Surface_Adsorption_Single | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -51.23
S298 (cal/mol*K) = -42.48 G298 (kcal/mol) = -38.57 |
||||||||||||||
! Template reaction: Surface_Adsorption_Single ! Flux pairs: site(18), CXHO(27); HCO(14), CXHO(27); ! Exact match found for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single site(18)+HCO(14)=CXHO(27) 1.000e-01 0.000 0.000 STICK | ||||||||||||||
430. | ![]() ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Adsorption_Dissociative | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -9.07
S298 (cal/mol*K) = -45.17 G298 (kcal/mol) = 4.39 |
||||||||||||||
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH3CHO(15), CH3X(22); CH3CHO(15), CXHO(27); ! Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative site(18)+site(18)+CH3CHO(15)=CXHO(27)+CH3X(22) 1.000e-02 0.000 10.000 STICK | ||||||||||||||
448. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Dissociation | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -37.62
S298 (cal/mol*K) = 1.76 G298 (kcal/mol) = -38.14 |
||||||||||||||
! Template reaction: Surface_Dissociation ! Flux pairs: CXHO(27), HX(19); CXHO(27), OCX(21); ! Matched reaction 48 CXHO_1 + Ni_4 <=> OCX_3 + HX_5 in Surface_Dissociation/training ! This reaction matched rate rule [Combined;VacantSite] ! family: Surface_Dissociation site(18)+CXHO(27)=HX(19)+OCX(21) 3.710000e+21 0.000 0.000 | ||||||||||||||
449. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -4.54
S298 (cal/mol*K) = 3.24 G298 (kcal/mol) = -5.51 |
||||||||||||||
! Template reaction: Surface_Abstraction ! Flux pairs: CXHO(27), HOX(23); OX(20), OCX(21); ! Exact match found for rate rule [Abstracting;R-H] ! Euclidian distance = 0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions matched the same entry in Surface_Abstraction, but this direction is exergonic. ! dGrxn(298 K) = -23.03 kJ/mol OX(20)+CXHO(27)=HOX(23)+OCX(21) 5.000000e+21 0.000 9.560 | ||||||||||||||
453. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -27.99
S298 (cal/mol*K) = 5.10 G298 (kcal/mol) = -29.51 |
||||||||||||||
! Template reaction: Surface_Abstraction ! Flux pairs: CXHO(27), CH3X(22); CH2X(185), OCX(21); ! Exact match found for rate rule [Abstracting;R-H] ! Euclidian distance = 0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions matched the same entry in Surface_Abstraction, but this direction is exergonic. ! dGrxn(298 K) = -123.48 kJ/mol CXHO(27)+CH2X(185)=OCX(21)+CH3X(22) 5.000000e+21 0.000 9.560 | ||||||||||||||
459. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -18.18
S298 (cal/mol*K) = 2.71 G298 (kcal/mol) = -18.99 |
||||||||||||||
! Template reaction: Surface_Abstraction ! Flux pairs: CXHO(27), CH2X(185); CHX(26), OCX(21); ! Exact match found for rate rule [Abstracting;R-H] ! Euclidian distance = 0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions matched the same entry in Surface_Abstraction, but this direction is exergonic. ! dGrxn(298 K) = -79.44 kJ/mol CHX(26)+CXHO(27)=OCX(21)+CH2X(185) 5.000000e+21 0.000 9.560 | ||||||||||||||
8. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface/Deutschmann_Ni | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = 1.85
S298 (cal/mol*K) = -4.81 G298 (kcal/mol) = 3.29 |
||||||||||||||
! Library reaction: Surface/Deutschmann_Ni ! Flux pairs: OCX(21), CX(24); site(18), OX(20); site(18)+OCX(21)=OX(20)+CX(24) 1.750000e+13 0.000 27.772 | ||||||||||||||
9. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface/Deutschmann_Ni | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -34.94
S298 (cal/mol*K) = 3.32 G298 (kcal/mol) = -35.93 |
||||||||||||||
! Library reaction: Surface/Deutschmann_Ni ! Flux pairs: CX(24), OCX(21); HOX(23), HX(19); HOX(23)+CX(24)=HX(19)+OCX(21) 3.880000e+25 0.188 14.938 | ||||||||||||||
10. | ![]() ![]() |
⇔ | ![]() ![]() ![]() |
Surface/Deutschmann_Ni | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = 50.97
S298 (cal/mol*K) = 31.61 G298 (kcal/mol) = 41.55 |
||||||||||||||
! Library reaction: Surface/Deutschmann_Ni ! Flux pairs: OCX(21), CO2(3); OCX(21), site(18); OCX(21), CX(24); OCX(21)+OCX(21)=site(18)+CX(24)+CO2(3) 1.620000e+14 0.500 57.768 | ||||||||||||||
463. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Dissociation | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -3.11
S298 (cal/mol*K) = -0.18 G298 (kcal/mol) = -3.05 |
||||||||||||||
! Template reaction: Surface_Dissociation ! Flux pairs: CX(24), CHX(26); HX(19), CHX(26); ! Matched reaction 20 CX_3 + HX_5 <=> CHX_1 + Ni_4 in Surface_Dissociation/training ! This reaction matched rate rule [Combined;VacantSite] ! family: Surface_Dissociation HX(19)+CX(24)=site(18)+CHX(26) 1.700000e+24 -0.500 37.739 | ||||||||||||||
465. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -40.73
S298 (cal/mol*K) = 1.57 G298 (kcal/mol) = -41.20 |
||||||||||||||
! Template reaction: Surface_Abstraction ! Flux pairs: CXHO(27), CHX(26); CX(24), OCX(21); ! Exact match found for rate rule [Abstracting;R-H] ! Euclidian distance = 0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions matched the same entry in Surface_Abstraction, but this direction is exergonic. ! dGrxn(298 K) = -172.37 kJ/mol CX(24)+CXHO(27)=OCX(21)+CHX(26) 5.000000e+21 0.000 9.560 | ||||||||||||||
466. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -36.19
S298 (cal/mol*K) = -1.67 G298 (kcal/mol) = -35.69 |
||||||||||||||
! Template reaction: Surface_Abstraction ! Flux pairs: HOX(23), CHX(26); CX(24), OX(20); ! Matched reaction 28 HOX_3 + CX_1 <=> OX_5 + CHX_4 in Surface_Abstraction/training ! This reaction matched rate rule [Abstracting;R-H] ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions matched the same entry in Surface_Abstraction, but this direction is exergonic. ! dGrxn(298 K) = 149.34 kJ/mol HOX(23)+CX(24)=OX(20)+CHX(26) 2.430000e+21 -0.312 28.418 | ||||||||||||||
468. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -12.74
S298 (cal/mol*K) = -3.53 G298 (kcal/mol) = -11.69 |
||||||||||||||
! Template reaction: Surface_Abstraction ! Flux pairs: CH3X(22), CHX(26); CX(24), CH2X(185); ! Exact match found for rate rule [Abstracting;R-H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions matched the same entry in Surface_Abstraction, but this direction is exergonic. ! dGrxn(298 K) = -48.89 kJ/mol CX(24)+CH3X(22)=CHX(26)+CH2X(185) 1.500000e+22 0.000 9.560 | ||||||||||||||
469. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Abstraction | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -22.55
S298 (cal/mol*K) = -1.14 G298 (kcal/mol) = -22.21 |
||||||||||||||
! Template reaction: Surface_Abstraction ! Flux pairs: CH2X(185), CHX(26); CX(24), CHX(26); ! Exact match found for rate rule [Abstracting;R-H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions matched the same entry in Surface_Abstraction, but this direction is exergonic. ! dGrxn(298 K) = -92.93 kJ/mol CX(24)+CH2X(185)=CHX(26)+CHX(26) 1.000000e+22 0.000 9.560 | ||||||||||||||
220. | ![]() ![]() |
⇔ | ![]() |
Surface_Adsorption_vdW | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = 6.47
S298 (cal/mol*K) = -22.53 G298 (kcal/mol) = 13.18 |
||||||||||||||
! Template reaction: Surface_Adsorption_vdW ! Flux pairs: site(18), COX(118); CO(6), COX(118); ! Exact match found for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_vdW ! Ea raised from 0.0 to 26.4 kJ/mol to match endothermicity of reaction. site(18)+CO(6)=COX(118) 1.000e-01 0.000 6.320 STICK | ||||||||||||||
191. | ![]() ![]() |
⇔ | ![]() |
Surface_Adsorption_vdW | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -1.40
S298 (cal/mol*K) = -7.84 G298 (kcal/mol) = 0.94 |
||||||||||||||
! Template reaction: Surface_Adsorption_vdW ! Flux pairs: site(18), H2X(106); H2(5), H2X(106); ! Exact match found for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_vdW site(18)+H2(5)=H2X(106) 1.000e-01 0.000 0.000 STICK | ||||||||||||||
12. | ![]() ![]() |
⇔ | ![]() ![]() ![]() |
Surface/Deutschmann_Ni | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -13.96
S298 (cal/mol*K) = 37.05 G298 (kcal/mol) = -24.99 |
||||||||||||||
! Library reaction: Surface/Deutschmann_Ni ! Flux pairs: HOCXO(25), CO2(3); site(18), site(18); site(18), HX(19); site(18)+HOCXO(25)=site(18)+HX(19)+CO2(3) 3.730000e+20 0.475 8.031 | ||||||||||||||
14. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface/Deutschmann_Ni | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -7.63
S298 (cal/mol*K) = -0.36 G298 (kcal/mol) = -7.53 |
||||||||||||||
! Library reaction: Surface/Deutschmann_Ni ! Flux pairs: CXHO(27), HOCXO(25); HOX(23), HX(19); HOX(23)+CXHO(27)=HX(19)+HOCXO(25) 2.280000e+20 0.263 3.800 | ||||||||||||||
450. | ![]() ![]() |
⇔ | ![]() ![]() |
Surface_Dissociation | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -29.99
S298 (cal/mol*K) = 2.12 G298 (kcal/mol) = -30.62 |
||||||||||||||
! Template reaction: Surface_Dissociation ! Flux pairs: HOCXO(25), HOX(23); HOCXO(25), OCX(21); ! Matched reaction 44 HOCXO_1 + Ni_4 <=> OCX_3 + HOX_5 in Surface_Dissociation/training ! This reaction matched rate rule [Combined;VacantSite] ! family: Surface_Dissociation site(18)+HOCXO(25)=HOX(23)+OCX(21) 1.460000e+24 -0.213 12.978 | ||||||||||||||
52. | ![]() ![]() |
⇔ | ![]() ![]() |
Disproportionation | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -103.08
S298 (cal/mol*K) = -11.19 G298 (kcal/mol) = -99.75 |
||||||||||||||
! Template reaction: Disproportionation ! Flux pairs: CH3(9), CH4(1); HOCO(47), CO2(3); ! Average of [Average of [Average of [From training reaction 58 used for C_rad/H2/Cs;O_Csrad] + Average of [From training reaction 59 used for ! C_rad/H2/Cd;O_Csrad] + Average of [From training reaction 60 used for C_rad/H2/O;O_Csrad] + Average of [From training reaction 58 used for ! C_rad/H2/Cs;O_Csrad + From training reaction 59 used for C_rad/H2/Cd;O_Csrad + From training reaction 60 used for C_rad/H2/O;O_Csrad]] + Average of ! [Average of [From training reaction 61 used for C_rad/H/NonDeC;O_Csrad] + Average of [From training reaction 61 used for C_rad/H/NonDeC;O_Csrad]] + ! Average of [Average of [Average of [From training reaction 62 used for C_rad/Cs3;O_Csrad] + Average of [From training reaction 62 used for ! C_rad/Cs3;O_Csrad]] + Average of [Average of [From training reaction 62 used for C_rad/Cs3;O_Csrad]]] + Average of [Average of [From training reaction ! 58 used for C_rad/H2/Cs;O_Csrad + From training reaction 59 used for C_rad/H2/Cd;O_Csrad + From training reaction 60 used for C_rad/H2/O;O_Csrad] + ! Average of [From training reaction 61 used for C_rad/H/NonDeC;O_Csrad] + Average of [Average of [From training reaction 62 used for ! C_rad/Cs3;O_Csrad]]]] ! Estimated using template [Cs_rad;O_Rrad] for rate rule [C_methyl;O_COrad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation HOCO(47)+CH3(9)=CO2(3)+CH4(1) 1.692576e+13 -0.250 0.000 DUPLICATE | ||||||||||||||
98. | ![]() ![]() |
⇔ | ![]() ![]() |
Disproportionation | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -116.78
S298 (cal/mol*K) = -8.05 G298 (kcal/mol) = -114.38 |
||||||||||||||
! Template reaction: Disproportionation ! Flux pairs: OH(16), H2O(4); HOCO(47), CO2(3); ! Average of [From training reaction 65 used for O_pri_rad;O_Csrad + From training reaction 107 used for O_pri_rad;O_Nrad] ! Estimated using template [O_pri_rad;O_Rrad] for rate rule [O_pri_rad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation OH(16)+HOCO(47)=H2O(4)+CO2(3) 7.605261e+09 1.000 -0.595 DUPLICATE | ||||||||||||||
101. | ![]() ![]() |
⇔ | ![]() ![]() |
Disproportionation | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -102.22
S298 (cal/mol*K) = -5.37 G298 (kcal/mol) = -100.62 |
||||||||||||||
! Template reaction: Disproportionation ! Flux pairs: H(11), H2(5); HOCO(47), CO2(3); ! Average of [From training reaction 56 used for H_rad;O_Csrad + From training reaction 105 used for H_rad;O_Nrad] ! Estimated using template [H_rad;O_Rrad] for rate rule [H_rad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation H(11)+HOCO(47)=H2(5)+CO2(3) 9.797959e+10 0.750 0.190 DUPLICATE | ||||||||||||||
106. | ![]() ![]() |
⇔ | ![]() ![]() |
Disproportionation | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -99.13
S298 (cal/mol*K) = -13.52 G298 (kcal/mol) = -95.10 |
||||||||||||||
! Template reaction: Disproportionation ! Flux pairs: C2H5(12), C2H6(7); HOCO(47), CO2(3); ! Average of [From training reaction 58 used for C_rad/H2/Cs;O_Csrad] ! Estimated using template [C_rad/H2/Cs;O_Rrad] for rate rule [C_rad/H2/Cs;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HOCO(47)+C2H5(12)=CO2(3)+C2H6(7) 2.410000e+12 0.000 0.000 DUPLICATE | ||||||||||||||
112. | ![]() ![]() |
⇔ | ![]() ![]() |
Disproportionation | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -86.44
S298 (cal/mol*K) = -9.16 G298 (kcal/mol) = -83.71 |
||||||||||||||
! Template reaction: Disproportionation ! Flux pairs: HCO(14), CH2O(8); HOCO(47), CO2(3); ! Average of [From training reaction 64 used for CO_pri_rad;O_Csrad] ! Estimated using template [CO_pri_rad;O_Rrad] for rate rule [CO_pri_rad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HCO(14)+HOCO(47)=CO2(3)+CH2O(8) 1.810000e+14 0.000 0.000 DUPLICATE | ||||||||||||||
128. | ![]() ![]() |
⇔ | ![]() |
R_Addition_MultipleBond | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -1.98
S298 (cal/mol*K) = -18.24 G298 (kcal/mol) = 3.45 |
||||||||||||||
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(11), HOCO(47); CO2(3), HOCO(47); ! From training reaction 184 used for Od_R;HJ ! Estimated using template [Od_R;HJ] for rate rule [Od_Cdd-O2d;HJ] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond H(11)+CO2(3)=HOCO(47) 2.370000e+08 1.630 7.339 | ||||||||||||||
217. | ![]() ![]() |
⇔ | ![]() |
R_Addition_COm | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -26.35
S298 (cal/mol*K) = -30.91 G298 (kcal/mol) = -17.14 |
||||||||||||||
! Template reaction: R_Addition_COm ! Flux pairs: OH(16), HOCO(47); CO(6), HOCO(47); ! Average of [Average of [From training reaction 9 used for COm;O_rad/NonDe]] ! Estimated using template [COm;O_rad] for rate rule [COm;O_pri_rad] ! Euclidian distance = 1.0 ! family: R_Addition_COm OH(16)+CO(6)=HOCO(47) 3.410000e+07 0.000 3.000 | ||||||||||||||
479. | ![]() ![]() |
⇔ | ![]() |
Surface_Adsorption_Single | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -56.96
S298 (cal/mol*K) = -45.78 G298 (kcal/mol) = -43.32 |
||||||||||||||
! Template reaction: Surface_Adsorption_Single ! Flux pairs: HOCO(47), HOCXO(25); site(18), HOCXO(25); ! Exact match found for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single site(18)+HOCO(47)=HOCXO(25) 1.000e-01 0.000 0.000 STICK | ||||||||||||||
520. | ![]() ![]() |
⇔ | ![]() ![]() |
Disproportionation | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -103.08
S298 (cal/mol*K) = -11.19 G298 (kcal/mol) = -99.75 |
||||||||||||||
! Template reaction: Disproportionation ! Flux pairs: HOCO(47), CO2(3); CH3(9), CH4(1); ! Average of [Average of [Average of [From training reaction 58 used for C_rad/H2/Cs;O_Csrad] + Average of [From training reaction 59 used for ! C_rad/H2/Cd;O_Csrad] + Average of [From training reaction 60 used for C_rad/H2/O;O_Csrad] + Average of [From training reaction 58 used for ! C_rad/H2/Cs;O_Csrad + From training reaction 59 used for C_rad/H2/Cd;O_Csrad + From training reaction 60 used for C_rad/H2/O;O_Csrad]] + Average of ! [Average of [From training reaction 61 used for C_rad/H/NonDeC;O_Csrad] + Average of [From training reaction 61 used for C_rad/H/NonDeC;O_Csrad]] + ! Average of [Average of [Average of [From training reaction 62 used for C_rad/Cs3;O_Csrad] + Average of [From training reaction 62 used for ! C_rad/Cs3;O_Csrad]] + Average of [Average of [From training reaction 62 used for C_rad/Cs3;O_Csrad]]] + Average of [Average of [From training reaction ! 58 used for C_rad/H2/Cs;O_Csrad + From training reaction 59 used for C_rad/H2/Cd;O_Csrad + From training reaction 60 used for C_rad/H2/O;O_Csrad] + ! Average of [From training reaction 61 used for C_rad/H/NonDeC;O_Csrad] + Average of [Average of [From training reaction 62 used for ! C_rad/Cs3;O_Csrad]]]] ! Estimated using template [Cs_rad;O_Rrad] for rate rule [C_methyl;O_COrad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation HOCO(47)+CH3(9)=CO2(3)+CH4(1) 1.692576e+13 -0.250 0.000 DUPLICATE | ||||||||||||||
528. | ![]() ![]() |
⇔ | ![]() ![]() |
Disproportionation | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -102.22
S298 (cal/mol*K) = -5.37 G298 (kcal/mol) = -100.62 |
||||||||||||||
! Template reaction: Disproportionation ! Flux pairs: HOCO(47), CO2(3); H(11), H2(5); ! Average of [From training reaction 56 used for H_rad;O_Csrad + From training reaction 105 used for H_rad;O_Nrad] ! Estimated using template [H_rad;O_Rrad] for rate rule [H_rad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation H(11)+HOCO(47)=H2(5)+CO2(3) 9.797959e+10 0.750 0.190 DUPLICATE | ||||||||||||||
530. | ![]() ![]() |
⇔ | ![]() ![]() |
Disproportionation | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -99.13
S298 (cal/mol*K) = -13.52 G298 (kcal/mol) = -95.10 |
||||||||||||||
! Template reaction: Disproportionation ! Flux pairs: HOCO(47), CO2(3); C2H5(12), C2H6(7); ! Average of [From training reaction 58 used for C_rad/H2/Cs;O_Csrad] ! Estimated using template [C_rad/H2/Cs;O_Rrad] for rate rule [C_rad/H2/Cs;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HOCO(47)+C2H5(12)=CO2(3)+C2H6(7) 2.410000e+12 0.000 0.000 DUPLICATE | ||||||||||||||
541. | ![]() ![]() |
⇔ | ![]() ![]() |
Disproportionation | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -86.44
S298 (cal/mol*K) = -9.16 G298 (kcal/mol) = -83.71 |
||||||||||||||
! Template reaction: Disproportionation ! Flux pairs: HOCO(47), CO2(3); HCO(14), CH2O(8); ! Average of [From training reaction 64 used for CO_pri_rad;O_Csrad] ! Estimated using template [CO_pri_rad;O_Rrad] for rate rule [CO_pri_rad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HCO(14)+HOCO(47)=CO2(3)+CH2O(8) 1.810000e+14 0.000 0.000 DUPLICATE | ||||||||||||||
554. | ![]() ![]() |
⇔ | ![]() ![]() |
Disproportionation | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -116.78
S298 (cal/mol*K) = -8.05 G298 (kcal/mol) = -114.38 |
||||||||||||||
! Template reaction: Disproportionation ! Flux pairs: HOCO(47), CO2(3); OH(16), H2O(4); ! Average of [From training reaction 65 used for O_pri_rad;O_Csrad + From training reaction 107 used for O_pri_rad;O_Nrad] ! Estimated using template [O_pri_rad;O_Rrad] for rate rule [O_pri_rad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation OH(16)+HOCO(47)=H2O(4)+CO2(3) 7.605261e+09 1.000 -0.595 DUPLICATE | ||||||||||||||
53. | ![]() ![]() |
⇔ | ![]() ![]() |
Disproportionation | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -116.52
S298 (cal/mol*K) = -12.09 G298 (kcal/mol) = -112.92 |
||||||||||||||
! Template reaction: Disproportionation ! Average of [Average of [Average of [Average of [From training reaction 47 used for C_rad/H2/Cs;Cdpri_Csrad] + Average of [From training reaction 58 ! used for C_rad/H2/Cs;O_Csrad] + Average of [From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad] + Average of [Average of [From training ! reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 38 used for C_rad/H2/Cs;C/H/NdNd_Csrad]]] + Average ! of [Average of [From training reaction 48 used for C_rad/H2/Cd;Cdpri_Csrad] + Average of [From training reaction 59 used for C_rad/H2/Cd;O_Csrad] + ! Average of [From training reaction 7 used for C_rad/H2/Cd;Cmethyl_Csrad] + Average of [Average of [From training reaction 23 used for ! C_rad/H2/Cd;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 40 used for C_rad/H2/Cd;C/H/NdNd_Csrad]]] + Average of [Average of [From ! training reaction 60 used for C_rad/H2/O;O_Csrad] + Average of [From training reaction 8 used for C_rad/H2/O;Cmethyl_Csrad] + Average of [Average of ! [From training reaction 25 used for C_rad/H2/O;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 39 used for ! C_rad/H2/O;C/H/NdNd_Csrad]]] + Average of [Average of [From training reaction 47 used for C_rad/H2/Cs;Cdpri_Csrad] + Average of [From training ! reaction 48 used for C_rad/H2/Cd;Cdpri_Csrad] + Average of [From training reaction 47 used for C_rad/H2/Cs;Cdpri_Csrad + From training reaction 48 ! used for C_rad/H2/Cd;Cdpri_Csrad]] + Average of [Average of [From training reaction 58 used for C_rad/H2/Cs;O_Csrad] + Average of [From training ! reaction 59 used for C_rad/H2/Cd;O_Csrad] + Average of [From training reaction 60 used for C_rad/H2/O;O_Csrad] + Average of [From training reaction 58 ! used for C_rad/H2/Cs;O_Csrad + From training reaction 59 used for C_rad/H2/Cd;O_Csrad + From training reaction 60 used for C_rad/H2/O;O_Csrad]] + ! Average of [Average of [From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad] + Average of [From training reaction 7 used for ! C_rad/H2/Cd;Cmethyl_Csrad] + Average of [From training reaction 8 used for C_rad/H2/O;Cmethyl_Csrad] + Average of [From training reaction 6 used for ! C_rad/H2/Cs;Cmethyl_Csrad + From training reaction 7 used for C_rad/H2/Cd;Cmethyl_Csrad + From training reaction 8 used for C_rad/H2/O;Cmethyl_Csrad]] ! + Average of [Average of [Average of [From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction ! 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 25 used for C_rad/H2/O;C/H2/Nd_Csrad]] + Average of [Average ! of [From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad] + Average of [From training reaction 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad] + ! Average of [From training reaction 25 used for C_rad/H2/O;C/H2/Nd_Csrad] + Average of [From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad + ! From training reaction 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad + From training reaction 25 used for C_rad/H2/O;C/H2/Nd_Csrad]]] + Average of [Average of ! [Average of [From training reaction 38 used for C_rad/H2/Cs;C/H/NdNd_Csrad]] + Average of [Average of [From training reaction 40 used for ! C_rad/H2/Cd;C/H/NdNd_Csrad]] + Average of [Average of [From training reaction 39 used for C_rad/H2/O;C/H/NdNd_Csrad]] + Average of [Average of [From ! training reaction 38 used for C_rad/H2/Cs;C/H/NdNd_Csrad] + Average of [From training reaction 40 used for C_rad/H2/Cd;C/H/NdNd_Csrad] + Average of ! [From training reaction 39 used for C_rad/H2/O;C/H/NdNd_Csrad] + Average of [From training reaction 38 used for C_rad/H2/Cs;C/H/NdNd_Csrad + From ! training reaction 40 used for C_rad/H2/Cd;C/H/NdNd_Csrad + From training reaction 39 used for C_rad/H2/O;C/H/NdNd_Csrad]]]] + Average of [Average of ! [Average of [From training reaction 49 used for C_rad/H/NonDeC;Cdpri_Csrad] + Average of [From training reaction 61 used for C_rad/H/NonDeC;O_Csrad] + ! Average of [From training reaction 9 used for C_rad/H/NonDeC;Cmethyl_Csrad] + Average of [Average of [From training reaction 27 used for ! C_rad/H/NonDeC;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 41 used for C_rad/H/NonDeC;C/H/NdNd_Csrad]]] + Average of [Average of ! [Average of [Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [From training reaction ! 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad] + Average of [From ! training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]]]] + Average of [Average of [Average of [Average of [From training reaction 19 used for ! C_rad/H/OneDeC;C/H2/Nd_Srad]]] + Average of [Average of [Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad]] + Average of ! [Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad] + Average of [From training reaction 19 used for ! C_rad/H/OneDeC;C/H2/Nd_Srad]]]] + Average of [Average of [Average of [From training reaction 135 used for C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]] + Average ! of [Average of [From training reaction 22 used for C_rad/H/TwoDe;C/H2/Nd_Srad]]] + Average of [Average of [From training reaction 49 used for ! C_rad/H/NonDeC;Cdpri_Csrad] + Average of [From training reaction 49 used for C_rad/H/NonDeC;Cdpri_Csrad]] + Average of [Average of [From training ! reaction 61 used for C_rad/H/NonDeC;O_Csrad] + Average of [From training reaction 61 used for C_rad/H/NonDeC;O_Csrad]] + Average of [Average of [From ! training reaction 9 used for C_rad/H/NonDeC;Cmethyl_Csrad] + Average of [Average of [From training reaction 135 used for ! C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]] + Average of [From training reaction 9 used for C_rad/H/NonDeC;Cmethyl_Csrad + Average of [From training reaction ! 135 used for C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd] + Average of [From training reaction 135 used for C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]]] + Average of ! [Average of [Average of [From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad]] + Average of [Average of [Average of [From training ! reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad] + Average of ! [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [From training reaction 19 used for ! C_rad/H/OneDeC;C/H2/Nd_Srad]] + Average of [Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad] + Average of [From training ! reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad]]] + Average of [Average of [From training reaction 22 used for C_rad/H/TwoDe;C/H2/Nd_Srad]] + ! Average of [Average of [From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad] + Average of [Average of [From training reaction 69 used for ! C_rad/H/CsS;C/H2/Nd_Csrad] + Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [From training ! reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad] + Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad]] + Average of [From ! training reaction 22 used for C_rad/H/TwoDe;C/H2/Nd_Srad] + Average of [From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad + Average of ! [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 19 used for ! C_rad/H/OneDeC;C/H2/Nd_Srad] + From training reaction 22 used for C_rad/H/TwoDe;C/H2/Nd_Srad]]] + Average of [Average of [Average of [From training ! reaction 41 used for C_rad/H/NonDeC;C/H/NdNd_Csrad]] + Average of [Average of [From training reaction 41 used for C_rad/H/NonDeC;C/H/NdNd_Csrad] + ! Average of [From training reaction 41 used for C_rad/H/NonDeC;C/H/NdNd_Csrad]]]] + Average of [Average of [Average of [Average of [From training ! reaction 50 used for C_rad/Cs3;Cdpri_Csrad] + Average of [From training reaction 62 used for C_rad/Cs3;O_Csrad] + Average of [From training reaction ! 10 used for C_rad/Cs3;Cmethyl_Csrad] + Average of [Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad]] + Average of [Average of ! [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad]]] + Average of [Average of [From training reaction 50 used for C_rad/Cs3;Cdpri_Csrad] + ! Average of [From training reaction 50 used for C_rad/Cs3;Cdpri_Csrad]] + Average of [Average of [From training reaction 62 used for C_rad/Cs3;O_Csrad] ! + Average of [From training reaction 62 used for C_rad/Cs3;O_Csrad]] + Average of [Average of [From training reaction 10 used for ! C_rad/Cs3;Cmethyl_Csrad] + Average of [From training reaction 10 used for C_rad/Cs3;Cmethyl_Csrad]] + Average of [Average of [Average of [From ! training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad] + ! Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [From training reaction 42 used for ! C_rad/Cs3;C/H/NdNd_Csrad]] + Average of [Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad] + Average of [From training reaction ! 42 used for C_rad/Cs3;C/H/NdNd_Csrad]]]] + Average of [Average of [Average of [From training reaction 50 used for C_rad/Cs3;Cdpri_Csrad] + Average of ! [From training reaction 50 used for C_rad/Cs3;Cdpri_Csrad]] + Average of [Average of [From training reaction 50 used for C_rad/Cs3;Cdpri_Csrad]]] + ! Average of [Average of [Average of [From training reaction 62 used for C_rad/Cs3;O_Csrad] + Average of [From training reaction 62 used for ! C_rad/Cs3;O_Csrad]] + Average of [Average of [From training reaction 62 used for C_rad/Cs3;O_Csrad]]] + Average of [Average of [Average of [From ! training reaction 10 used for C_rad/Cs3;Cmethyl_Csrad] + Average of [From training reaction 10 used for C_rad/Cs3;Cmethyl_Csrad]] + Average of ! [Average of [From training reaction 10 used for C_rad/Cs3;Cmethyl_Csrad]]] + Average of [Average of [Average of [Average of [From training reaction 28 ! used for C_rad/Cs3;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad] + Average of [From training ! reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad] + ! Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 28 used for ! C_rad/Cs3;C/H2/Nd_Csrad]]]] + Average of [Average of [Average of [Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad]] + Average ! of [Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad] + Average of [From training reaction 42 used for ! C_rad/Cs3;C/H/NdNd_Csrad]]] + Average of [Average of [Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad] + Average of [From ! training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad]] + Average of [Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad]]]]] + ! Average of [Average of [Average of [From training reaction 47 used for C_rad/H2/Cs;Cdpri_Csrad] + Average of [From training reaction 48 used for ! C_rad/H2/Cd;Cdpri_Csrad] + Average of [From training reaction 47 used for C_rad/H2/Cs;Cdpri_Csrad + From training reaction 48 used for ! C_rad/H2/Cd;Cdpri_Csrad]] + Average of [Average of [From training reaction 49 used for C_rad/H/NonDeC;Cdpri_Csrad] + Average of [From training ! reaction 49 used for C_rad/H/NonDeC;Cdpri_Csrad]] + Average of [Average of [Average of [From training reaction 50 used for C_rad/Cs3;Cdpri_Csrad] + ! Average of [From training reaction 50 used for C_rad/Cs3;Cdpri_Csrad]] + Average of [Average of [From training reaction 50 used for ! C_rad/Cs3;Cdpri_Csrad]]] + Average of [Average of [From training reaction 47 used for C_rad/H2/Cs;Cdpri_Csrad + From training reaction 48 used for ! C_rad/H2/Cd;Cdpri_Csrad] + Average of [From training reaction 49 used for C_rad/H/NonDeC;Cdpri_Csrad] + Average of [Average of [From training reaction ! 50 used for C_rad/Cs3;Cdpri_Csrad]]]] + Average of [Average of [Average of [From training reaction 58 used for C_rad/H2/Cs;O_Csrad] + Average of [From ! training reaction 59 used for C_rad/H2/Cd;O_Csrad] + Average of [From training reaction 60 used for C_rad/H2/O;O_Csrad] + Average of [From training ! reaction 58 used for C_rad/H2/Cs;O_Csrad + From training reaction 59 used for C_rad/H2/Cd;O_Csrad + From training reaction 60 used for ! C_rad/H2/O;O_Csrad]] + Average of [Average of [From training reaction 61 used for C_rad/H/NonDeC;O_Csrad] + Average of [From training reaction 61 used ! for C_rad/H/NonDeC;O_Csrad]] + Average of [Average of [Average of [From training reaction 62 used for C_rad/Cs3;O_Csrad] + Average of [From training ! reaction 62 used for C_rad/Cs3;O_Csrad]] + Average of [Average of [From training reaction 62 used for C_rad/Cs3;O_Csrad]]] + Average of [Average of ! [From training reaction 58 used for C_rad/H2/Cs;O_Csrad + From training reaction 59 used for C_rad/H2/Cd;O_Csrad + From training reaction 60 used for ! C_rad/H2/O;O_Csrad] + Average of [From training reaction 61 used for C_rad/H/NonDeC;O_Csrad] + Average of [Average of [From training reaction 62 used ! for C_rad/Cs3;O_Csrad]]]] + Average of [Average of [Average of [From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad] + Average of [From ! training reaction 7 used for C_rad/H2/Cd;Cmethyl_Csrad] + Average of [From training reaction 8 used for C_rad/H2/O;Cmethyl_Csrad] + Average of [From ! training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad + From training reaction 7 used for C_rad/H2/Cd;Cmethyl_Csrad + From training reaction 8 used ! for C_rad/H2/O;Cmethyl_Csrad]] + Average of [Average of [From training reaction 9 used for C_rad/H/NonDeC;Cmethyl_Csrad] + Average of [Average of ! [From training reaction 135 used for C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]] + Average of [From training reaction 9 used for C_rad/H/NonDeC;Cmethyl_Csrad + ! Average of [From training reaction 135 used for C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd] + Average of [From training reaction 135 used for ! C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]]] + Average of [Average of [Average of [From training reaction 10 used for C_rad/Cs3;Cmethyl_Csrad] + Average of ! [From training reaction 10 used for C_rad/Cs3;Cmethyl_Csrad]] + Average of [Average of [From training reaction 10 used for C_rad/Cs3;Cmethyl_Csrad]]] ! + Average of [Average of [From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad + From training reaction 7 used for C_rad/H2/Cd;Cmethyl_Csrad + ! From training reaction 8 used for C_rad/H2/O;Cmethyl_Csrad] + Average of [From training reaction 9 used for C_rad/H/NonDeC;Cmethyl_Csrad + Average of ! [From training reaction 135 used for C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd] + Average of [From training reaction 135 used for ! C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]] + Average of [Average of [From training reaction 10 used for C_rad/Cs3;Cmethyl_Csrad]] + Average of [Average of ! [From training reaction 135 used for C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]]]] + Average of [Average of [Average of [Average of [From training reaction 21 ! used for C_rad/H2/Cs;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad]] + Average of [Average of ! [From training reaction 25 used for C_rad/H2/O;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad] ! + Average of [From training reaction 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad] + Average of [From training reaction 25 used for C_rad/H2/O;C/H2/Nd_Csrad] ! + Average of [From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad + From training reaction 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad + From ! training reaction 25 used for C_rad/H2/O;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [From training reaction 27 used for ! C_rad/H/NonDeC;C/H2/Nd_Csrad]] + Average of [Average of [Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of ! [Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad] + Average of [From training reaction 69 used for ! C_rad/H/CsS;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad]] + Average of ! [Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad] + Average of [From training reaction 19 used for ! C_rad/H/OneDeC;C/H2/Nd_Srad]]] + Average of [Average of [From training reaction 22 used for C_rad/H/TwoDe;C/H2/Nd_Srad]] + Average of [Average of ! [From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad] + Average of [Average of [From training reaction 69 used for ! C_rad/H/CsS;C/H2/Nd_Csrad] + Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [From training ! reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad] + Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad]] + Average of [From ! training reaction 22 used for C_rad/H/TwoDe;C/H2/Nd_Srad] + Average of [From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad + Average of ! [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 19 used for ! C_rad/H/OneDeC;C/H2/Nd_Srad] + From training reaction 22 used for C_rad/H/TwoDe;C/H2/Nd_Srad]]] + Average of [Average of [Average of [Average of [From ! training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad] + ! Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [From training reaction 28 used for ! C_rad/Cs3;C/H2/Nd_Csrad] + Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction ! 28 used for C_rad/Cs3;C/H2/Nd_Csrad]]]] + Average of [Average of [Average of [From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad] + Average ! of [From training reaction 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad] + Average of [From training reaction 25 used for C_rad/H2/O;C/H2/Nd_Csrad] + Average ! of [From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad + From training reaction 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad + From training ! reaction 25 used for C_rad/H2/O;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad] + Average ! of [Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad] + Average of [From training reaction 69 used for ! C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad] + Average of [From training ! reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad]] + Average of [From training reaction 22 used for C_rad/H/TwoDe;C/H2/Nd_Srad] + Average of [From ! training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad + Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of ! [Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad] + From training reaction 22 used for C_rad/H/TwoDe;C/H2/Nd_Srad]] + ! Average of [Average of [Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad] + Average of [From training reaction 28 used for ! C_rad/Cs3;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad]]] + Average of [Average of [From ! training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad + From training reaction 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad + From training reaction 25 ! used for C_rad/H2/O;C/H2/Nd_Csrad] + Average of [From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad + Average of [From training reaction ! 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad]]] + Average of [Average ! of [Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad] + From training reaction 22 used for C_rad/H/TwoDe;C/H2/Nd_Srad]]]] + ! Average of [Average of [Average of [Average of [From training reaction 38 used for C_rad/H2/Cs;C/H/NdNd_Csrad]] + Average of [Average of [From ! training reaction 40 used for C_rad/H2/Cd;C/H/NdNd_Csrad]] + Average of [Average of [From training reaction 39 used for C_rad/H2/O;C/H/NdNd_Csrad]] + ! Average of [Average of [From training reaction 38 used for C_rad/H2/Cs;C/H/NdNd_Csrad] + Average of [From training reaction 40 used for ! C_rad/H2/Cd;C/H/NdNd_Csrad] + Average of [From training reaction 39 used for C_rad/H2/O;C/H/NdNd_Csrad] + Average of [From training reaction 38 used ! for C_rad/H2/Cs;C/H/NdNd_Csrad + From training reaction 40 used for C_rad/H2/Cd;C/H/NdNd_Csrad + From training reaction 39 used for ! C_rad/H2/O;C/H/NdNd_Csrad]]] + Average of [Average of [Average of [From training reaction 41 used for C_rad/H/NonDeC;C/H/NdNd_Csrad]] + Average of ! [Average of [From training reaction 41 used for C_rad/H/NonDeC;C/H/NdNd_Csrad] + Average of [From training reaction 41 used for ! C_rad/H/NonDeC;C/H/NdNd_Csrad]]] + Average of [Average of [Average of [Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad]] + ! Average of [Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad] + Average of [From training reaction 42 used for ! C_rad/Cs3;C/H/NdNd_Csrad]]] + Average of [Average of [Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad] + Average of [From ! training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad]] + Average of [Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad]]]] + ! Average of [Average of [Average of [From training reaction 38 used for C_rad/H2/Cs;C/H/NdNd_Csrad] + Average of [From training reaction 40 used for ! C_rad/H2/Cd;C/H/NdNd_Csrad] + Average of [From training reaction 39 used for C_rad/H2/O;C/H/NdNd_Csrad] + Average of [From training reaction 38 used ! for C_rad/H2/Cs;C/H/NdNd_Csrad + From training reaction 40 used for C_rad/H2/Cd;C/H/NdNd_Csrad + From training reaction 39 used for ! C_rad/H2/O;C/H/NdNd_Csrad]] + Average of [Average of [From training reaction 41 used for C_rad/H/NonDeC;C/H/NdNd_Csrad] + Average of [From training ! reaction 41 used for C_rad/H/NonDeC;C/H/NdNd_Csrad]] + Average of [Average of [Average of [From training reaction 42 used for ! C_rad/Cs3;C/H/NdNd_Csrad] + Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad]] + Average of [Average of [From training reaction ! 42 used for C_rad/Cs3;C/H/NdNd_Csrad]]] + Average of [Average of [From training reaction 38 used for C_rad/H2/Cs;C/H/NdNd_Csrad + From training ! reaction 40 used for C_rad/H2/Cd;C/H/NdNd_Csrad + From training reaction 39 used for C_rad/H2/O;C/H/NdNd_Csrad] + Average of [From training reaction ! 41 used for C_rad/H/NonDeC;C/H/NdNd_Csrad] + Average of [Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad]]]]]] ! Estimated using template [Cs_rad;XH_s_Rrad] for rate rule [C_methyl;COpri_Orad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation CHO2(48)+CH3(9)=CO2(3)+CH4(1) 3.397145e+12 -0.157 1.146 DUPLICATE | ||||||||||||||
99. | ![]() ![]() |
⇔ | ![]() ![]() |
Disproportionation | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -130.22
S298 (cal/mol*K) = -8.95 G298 (kcal/mol) = -127.55 |
||||||||||||||
! Template reaction: Disproportionation ! Average of [Average of [From training reaction 52 used for O_pri_rad;Cdpri_Csrad] + Average of [From training reaction 65 used for O_pri_rad;O_Csrad + ! From training reaction 107 used for O_pri_rad;O_Nrad] + Average of [From training reaction 13 used for O_pri_rad;Cmethyl_Csrad + From training ! reaction 125 used for O_pri_rad;Cmethyl_Nrad] + Average of [Average of [From training reaction 33 used for O_pri_rad;C/H2/Nd_Csrad]] + Average of ! [Average of [From training reaction 44 used for O_pri_rad;C/H/NdNd_Csrad]] + Average of [Average of [Average of [Average of [From training reaction ! 129 used for O_pri_rad;N3s/H2_s_Cssrad] + From training reaction 100 used for O_pri_rad;N3s/H2_s_Orad + From training reaction 93 used for ! O_pri_rad;N3s/H2_s_Nrad]]]] ! Estimated using template [O_pri_rad;XH_s_Rrad] for rate rule [O_pri_rad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation OH(16)+CHO2(48)=H2O(4)+CO2(3) 7.868228e+10 0.667 0.603 DUPLICATE | ||||||||||||||
102. | ![]() ![]() |
⇔ | ![]() ![]() |
Disproportionation | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -115.66
S298 (cal/mol*K) = -6.27 G298 (kcal/mol) = -113.80 |
||||||||||||||
! Template reaction: Disproportionation ! Average of [Average of [From training reaction 56 used for H_rad;O_Csrad + From training reaction 105 used for H_rad;O_Nrad] + Average of [From ! training reaction 4 used for H_rad;Cmethyl_Csrad + From training reaction 14 used for H_rad;Cmethyl_Orad + From training reaction 123 used for ! H_rad;Cmethyl_Nrad] + Average of [Average of [From training reaction 18 used for H_rad;C/H2/Nd_Csrad]] + Average of [Average of [From training ! reaction 36 used for H_rad;C/H/NdNd_Csrad]] + Average of [Average of [Average of [Average of [From training reaction 127 used for ! H_rad;N3s/H2_s_Cssrad] + From training reaction 98 used for H_rad;N3s/H2_s_Orad + From training reaction 91 used for H_rad;N3s/H2_s_Nrad]]]] ! Estimated using template [H_rad;XH_s_Rrad] for rate rule [H_rad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation H(11)+CHO2(48)=H2(5)+CO2(3) 1.157174e+11 0.550 0.023 DUPLICATE | ||||||||||||||
107. | ![]() ![]() |
⇔ | ![]() ![]() |
Disproportionation | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -112.57
S298 (cal/mol*K) = -14.42 G298 (kcal/mol) = -108.27 |
||||||||||||||
! Template reaction: Disproportionation ! Average of [Average of [From training reaction 47 used for C_rad/H2/Cs;Cdpri_Csrad] + Average of [From training reaction 58 used for ! C_rad/H2/Cs;O_Csrad] + Average of [From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad] + Average of [Average of [From training reaction 21 ! used for C_rad/H2/Cs;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 38 used for C_rad/H2/Cs;C/H/NdNd_Csrad]]] ! Estimated using template [C_rad/H2/Cs;XH_s_Rrad] for rate rule [C_rad/H2/Cs;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(48)+C2H5(12)=CO2(3)+C2H6(7) 2.306766e+12 -0.070 1.200 DUPLICATE | ||||||||||||||
113. | ![]() ![]() |
⇔ | ![]() ![]() |
Disproportionation | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -99.88
S298 (cal/mol*K) = -10.06 G298 (kcal/mol) = -96.88 |
||||||||||||||
! Template reaction: Disproportionation ! Average of [Average of [From training reaction 64 used for CO_pri_rad;O_Csrad]] ! Estimated using template [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation HCO(14)+CHO2(48)=CO2(3)+CH2O(8) 1.810000e+14 0.000 0.000 DUPLICATE | ||||||||||||||
129. | ![]() ![]() |
⇔ | ![]() |
R_Addition_MultipleBond | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = 11.46
S298 (cal/mol*K) = -17.34 G298 (kcal/mol) = 16.62 |
||||||||||||||
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(11), CHO2(48); CO2(3), CHO2(48); ! Average of [From training reaction 188 used for Ck_O;HJ + From training reaction 2790 used for C=S_O;HJ] ! Estimated using template [Cdd_Od;HJ] for rate rule [CO2;HJ] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond ! Ea raised from 47.9 to 52.0 kJ/mol to match endothermicity of reaction. H(11)+CO2(3)=CHO2(48) 7.699212e+09 1.331 12.422 | ||||||||||||||
496. | ![]() |
⇔ | ![]() |
intra_H_migration | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -13.44
S298 (cal/mol*K) = -0.90 G298 (kcal/mol) = -13.17 |
||||||||||||||
! Template reaction: intra_H_migration ! Flux pairs: CHO2(48), HOCO(47); ! Average of [Average of [Average of [From training reaction 348 used for R2H_S;O_rad_out;Cs_H_out_H/NonDeC]]] ! Estimated using template [R2H_S;O_rad_out;XH_out] for rate rule [R2H_S;O_rad_out;CO_H_out] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: intra_H_migration ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions are estimates, but this direction is exergonic. ! dGrxn(298 K) = -55.11 kJ/mol CHO2(48)=HOCO(47) 4.300000e+14 -0.270 27.240 | ||||||||||||||
609. | ![]() ![]() |
⇔ | ![]() ![]() |
Disproportionation | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -116.52
S298 (cal/mol*K) = -12.09 G298 (kcal/mol) = -112.92 |
||||||||||||||
! Template reaction: Disproportionation ! Flux pairs: CHO2(48), CO2(3); CH3(9), CH4(1); ! Average of [Average of [Average of [Average of [From training reaction 47 used for C_rad/H2/Cs;Cdpri_Csrad] + Average of [From training reaction 58 ! used for C_rad/H2/Cs;O_Csrad] + Average of [From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad] + Average of [Average of [From training ! reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 38 used for C_rad/H2/Cs;C/H/NdNd_Csrad]]] + Average ! of [Average of [From training reaction 48 used for C_rad/H2/Cd;Cdpri_Csrad] + Average of [From training reaction 59 used for C_rad/H2/Cd;O_Csrad] + ! Average of [From training reaction 7 used for C_rad/H2/Cd;Cmethyl_Csrad] + Average of [Average of [From training reaction 23 used for ! C_rad/H2/Cd;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 40 used for C_rad/H2/Cd;C/H/NdNd_Csrad]]] + Average of [Average of [From ! training reaction 60 used for C_rad/H2/O;O_Csrad] + Average of [From training reaction 8 used for C_rad/H2/O;Cmethyl_Csrad] + Average of [Average of ! [From training reaction 25 used for C_rad/H2/O;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 39 used for ! C_rad/H2/O;C/H/NdNd_Csrad]]] + Average of [Average of [From training reaction 47 used for C_rad/H2/Cs;Cdpri_Csrad] + Average of [From training ! reaction 48 used for C_rad/H2/Cd;Cdpri_Csrad] + Average of [From training reaction 47 used for C_rad/H2/Cs;Cdpri_Csrad + From training reaction 48 ! used for C_rad/H2/Cd;Cdpri_Csrad]] + Average of [Average of [From training reaction 58 used for C_rad/H2/Cs;O_Csrad] + Average of [From training ! reaction 59 used for C_rad/H2/Cd;O_Csrad] + Average of [From training reaction 60 used for C_rad/H2/O;O_Csrad] + Average of [From training reaction 58 ! used for C_rad/H2/Cs;O_Csrad + From training reaction 59 used for C_rad/H2/Cd;O_Csrad + From training reaction 60 used for C_rad/H2/O;O_Csrad]] + ! Average of [Average of [From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad] + Average of [From training reaction 7 used for ! C_rad/H2/Cd;Cmethyl_Csrad] + Average of [From training reaction 8 used for C_rad/H2/O;Cmethyl_Csrad] + Average of [From training reaction 6 used for ! C_rad/H2/Cs;Cmethyl_Csrad + From training reaction 7 used for C_rad/H2/Cd;Cmethyl_Csrad + From training reaction 8 used for C_rad/H2/O;Cmethyl_Csrad]] ! + Average of [Average of [Average of [From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction ! 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 25 used for C_rad/H2/O;C/H2/Nd_Csrad]] + Average of [Average ! of [From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad] + Average of [From training reaction 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad] + ! Average of [From training reaction 25 used for C_rad/H2/O;C/H2/Nd_Csrad] + Average of [From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad + ! From training reaction 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad + From training reaction 25 used for C_rad/H2/O;C/H2/Nd_Csrad]]] + Average of [Average of ! [Average of [From training reaction 38 used for C_rad/H2/Cs;C/H/NdNd_Csrad]] + Average of [Average of [From training reaction 40 used for ! C_rad/H2/Cd;C/H/NdNd_Csrad]] + Average of [Average of [From training reaction 39 used for C_rad/H2/O;C/H/NdNd_Csrad]] + Average of [Average of [From ! training reaction 38 used for C_rad/H2/Cs;C/H/NdNd_Csrad] + Average of [From training reaction 40 used for C_rad/H2/Cd;C/H/NdNd_Csrad] + Average of ! [From training reaction 39 used for C_rad/H2/O;C/H/NdNd_Csrad] + Average of [From training reaction 38 used for C_rad/H2/Cs;C/H/NdNd_Csrad + From ! training reaction 40 used for C_rad/H2/Cd;C/H/NdNd_Csrad + From training reaction 39 used for C_rad/H2/O;C/H/NdNd_Csrad]]]] + Average of [Average of ! [Average of [From training reaction 49 used for C_rad/H/NonDeC;Cdpri_Csrad] + Average of [From training reaction 61 used for C_rad/H/NonDeC;O_Csrad] + ! Average of [From training reaction 9 used for C_rad/H/NonDeC;Cmethyl_Csrad] + Average of [Average of [From training reaction 27 used for ! C_rad/H/NonDeC;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 41 used for C_rad/H/NonDeC;C/H/NdNd_Csrad]]] + Average of [Average of ! [Average of [Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [From training reaction ! 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad] + Average of [From ! training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]]]] + Average of [Average of [Average of [Average of [From training reaction 19 used for ! C_rad/H/OneDeC;C/H2/Nd_Srad]]] + Average of [Average of [Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad]] + Average of ! [Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad] + Average of [From training reaction 19 used for ! C_rad/H/OneDeC;C/H2/Nd_Srad]]]] + Average of [Average of [Average of [From training reaction 135 used for C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]] + Average ! of [Average of [From training reaction 22 used for C_rad/H/TwoDe;C/H2/Nd_Srad]]] + Average of [Average of [From training reaction 49 used for ! C_rad/H/NonDeC;Cdpri_Csrad] + Average of [From training reaction 49 used for C_rad/H/NonDeC;Cdpri_Csrad]] + Average of [Average of [From training ! reaction 61 used for C_rad/H/NonDeC;O_Csrad] + Average of [From training reaction 61 used for C_rad/H/NonDeC;O_Csrad]] + Average of [Average of [From ! training reaction 9 used for C_rad/H/NonDeC;Cmethyl_Csrad] + Average of [Average of [From training reaction 135 used for ! C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]] + Average of [From training reaction 9 used for C_rad/H/NonDeC;Cmethyl_Csrad + Average of [From training reaction ! 135 used for C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd] + Average of [From training reaction 135 used for C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]]] + Average of ! [Average of [Average of [From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad]] + Average of [Average of [Average of [From training ! reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad] + Average of ! [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [From training reaction 19 used for ! C_rad/H/OneDeC;C/H2/Nd_Srad]] + Average of [Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad] + Average of [From training ! reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad]]] + Average of [Average of [From training reaction 22 used for C_rad/H/TwoDe;C/H2/Nd_Srad]] + ! Average of [Average of [From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad] + Average of [Average of [From training reaction 69 used for ! C_rad/H/CsS;C/H2/Nd_Csrad] + Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [From training ! reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad] + Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad]] + Average of [From ! training reaction 22 used for C_rad/H/TwoDe;C/H2/Nd_Srad] + Average of [From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad + Average of ! [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 19 used for ! C_rad/H/OneDeC;C/H2/Nd_Srad] + From training reaction 22 used for C_rad/H/TwoDe;C/H2/Nd_Srad]]] + Average of [Average of [Average of [From training ! reaction 41 used for C_rad/H/NonDeC;C/H/NdNd_Csrad]] + Average of [Average of [From training reaction 41 used for C_rad/H/NonDeC;C/H/NdNd_Csrad] + ! Average of [From training reaction 41 used for C_rad/H/NonDeC;C/H/NdNd_Csrad]]]] + Average of [Average of [Average of [Average of [From training ! reaction 50 used for C_rad/Cs3;Cdpri_Csrad] + Average of [From training reaction 62 used for C_rad/Cs3;O_Csrad] + Average of [From training reaction ! 10 used for C_rad/Cs3;Cmethyl_Csrad] + Average of [Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad]] + Average of [Average of ! [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad]]] + Average of [Average of [From training reaction 50 used for C_rad/Cs3;Cdpri_Csrad] + ! Average of [From training reaction 50 used for C_rad/Cs3;Cdpri_Csrad]] + Average of [Average of [From training reaction 62 used for C_rad/Cs3;O_Csrad] ! + Average of [From training reaction 62 used for C_rad/Cs3;O_Csrad]] + Average of [Average of [From training reaction 10 used for ! C_rad/Cs3;Cmethyl_Csrad] + Average of [From training reaction 10 used for C_rad/Cs3;Cmethyl_Csrad]] + Average of [Average of [Average of [From ! training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad] + ! Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [From training reaction 42 used for ! C_rad/Cs3;C/H/NdNd_Csrad]] + Average of [Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad] + Average of [From training reaction ! 42 used for C_rad/Cs3;C/H/NdNd_Csrad]]]] + Average of [Average of [Average of [From training reaction 50 used for C_rad/Cs3;Cdpri_Csrad] + Average of ! [From training reaction 50 used for C_rad/Cs3;Cdpri_Csrad]] + Average of [Average of [From training reaction 50 used for C_rad/Cs3;Cdpri_Csrad]]] + ! Average of [Average of [Average of [From training reaction 62 used for C_rad/Cs3;O_Csrad] + Average of [From training reaction 62 used for ! C_rad/Cs3;O_Csrad]] + Average of [Average of [From training reaction 62 used for C_rad/Cs3;O_Csrad]]] + Average of [Average of [Average of [From ! training reaction 10 used for C_rad/Cs3;Cmethyl_Csrad] + Average of [From training reaction 10 used for C_rad/Cs3;Cmethyl_Csrad]] + Average of ! [Average of [From training reaction 10 used for C_rad/Cs3;Cmethyl_Csrad]]] + Average of [Average of [Average of [Average of [From training reaction 28 ! used for C_rad/Cs3;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad] + Average of [From training ! reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad] + ! Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 28 used for ! C_rad/Cs3;C/H2/Nd_Csrad]]]] + Average of [Average of [Average of [Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad]] + Average ! of [Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad] + Average of [From training reaction 42 used for ! C_rad/Cs3;C/H/NdNd_Csrad]]] + Average of [Average of [Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad] + Average of [From ! training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad]] + Average of [Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad]]]]] + ! Average of [Average of [Average of [From training reaction 47 used for C_rad/H2/Cs;Cdpri_Csrad] + Average of [From training reaction 48 used for ! C_rad/H2/Cd;Cdpri_Csrad] + Average of [From training reaction 47 used for C_rad/H2/Cs;Cdpri_Csrad + From training reaction 48 used for ! C_rad/H2/Cd;Cdpri_Csrad]] + Average of [Average of [From training reaction 49 used for C_rad/H/NonDeC;Cdpri_Csrad] + Average of [From training ! reaction 49 used for C_rad/H/NonDeC;Cdpri_Csrad]] + Average of [Average of [Average of [From training reaction 50 used for C_rad/Cs3;Cdpri_Csrad] + ! Average of [From training reaction 50 used for C_rad/Cs3;Cdpri_Csrad]] + Average of [Average of [From training reaction 50 used for ! C_rad/Cs3;Cdpri_Csrad]]] + Average of [Average of [From training reaction 47 used for C_rad/H2/Cs;Cdpri_Csrad + From training reaction 48 used for ! C_rad/H2/Cd;Cdpri_Csrad] + Average of [From training reaction 49 used for C_rad/H/NonDeC;Cdpri_Csrad] + Average of [Average of [From training reaction ! 50 used for C_rad/Cs3;Cdpri_Csrad]]]] + Average of [Average of [Average of [From training reaction 58 used for C_rad/H2/Cs;O_Csrad] + Average of [From ! training reaction 59 used for C_rad/H2/Cd;O_Csrad] + Average of [From training reaction 60 used for C_rad/H2/O;O_Csrad] + Average of [From training ! reaction 58 used for C_rad/H2/Cs;O_Csrad + From training reaction 59 used for C_rad/H2/Cd;O_Csrad + From training reaction 60 used for ! C_rad/H2/O;O_Csrad]] + Average of [Average of [From training reaction 61 used for C_rad/H/NonDeC;O_Csrad] + Average of [From training reaction 61 used ! for C_rad/H/NonDeC;O_Csrad]] + Average of [Average of [Average of [From training reaction 62 used for C_rad/Cs3;O_Csrad] + Average of [From training ! reaction 62 used for C_rad/Cs3;O_Csrad]] + Average of [Average of [From training reaction 62 used for C_rad/Cs3;O_Csrad]]] + Average of [Average of ! [From training reaction 58 used for C_rad/H2/Cs;O_Csrad + From training reaction 59 used for C_rad/H2/Cd;O_Csrad + From training reaction 60 used for ! C_rad/H2/O;O_Csrad] + Average of [From training reaction 61 used for C_rad/H/NonDeC;O_Csrad] + Average of [Average of [From training reaction 62 used ! for C_rad/Cs3;O_Csrad]]]] + Average of [Average of [Average of [From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad] + Average of [From ! training reaction 7 used for C_rad/H2/Cd;Cmethyl_Csrad] + Average of [From training reaction 8 used for C_rad/H2/O;Cmethyl_Csrad] + Average of [From ! training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad + From training reaction 7 used for C_rad/H2/Cd;Cmethyl_Csrad + From training reaction 8 used ! for C_rad/H2/O;Cmethyl_Csrad]] + Average of [Average of [From training reaction 9 used for C_rad/H/NonDeC;Cmethyl_Csrad] + Average of [Average of ! [From training reaction 135 used for C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]] + Average of [From training reaction 9 used for C_rad/H/NonDeC;Cmethyl_Csrad + ! Average of [From training reaction 135 used for C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd] + Average of [From training reaction 135 used for ! C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]]] + Average of [Average of [Average of [From training reaction 10 used for C_rad/Cs3;Cmethyl_Csrad] + Average of ! [From training reaction 10 used for C_rad/Cs3;Cmethyl_Csrad]] + Average of [Average of [From training reaction 10 used for C_rad/Cs3;Cmethyl_Csrad]]] ! + Average of [Average of [From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad + From training reaction 7 used for C_rad/H2/Cd;Cmethyl_Csrad + ! From training reaction 8 used for C_rad/H2/O;Cmethyl_Csrad] + Average of [From training reaction 9 used for C_rad/H/NonDeC;Cmethyl_Csrad + Average of ! [From training reaction 135 used for C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd] + Average of [From training reaction 135 used for ! C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]] + Average of [Average of [From training reaction 10 used for C_rad/Cs3;Cmethyl_Csrad]] + Average of [Average of ! [From training reaction 135 used for C_rad/H/TwoDe;Cmethyl_Csrad/H/Cd]]]] + Average of [Average of [Average of [Average of [From training reaction 21 ! used for C_rad/H2/Cs;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad]] + Average of [Average of ! [From training reaction 25 used for C_rad/H2/O;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad] ! + Average of [From training reaction 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad] + Average of [From training reaction 25 used for C_rad/H2/O;C/H2/Nd_Csrad] ! + Average of [From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad + From training reaction 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad + From ! training reaction 25 used for C_rad/H2/O;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [From training reaction 27 used for ! C_rad/H/NonDeC;C/H2/Nd_Csrad]] + Average of [Average of [Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of ! [Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad] + Average of [From training reaction 69 used for ! C_rad/H/CsS;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad]] + Average of ! [Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad] + Average of [From training reaction 19 used for ! C_rad/H/OneDeC;C/H2/Nd_Srad]]] + Average of [Average of [From training reaction 22 used for C_rad/H/TwoDe;C/H2/Nd_Srad]] + Average of [Average of ! [From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad] + Average of [Average of [From training reaction 69 used for ! C_rad/H/CsS;C/H2/Nd_Csrad] + Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [From training ! reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad] + Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad]] + Average of [From ! training reaction 22 used for C_rad/H/TwoDe;C/H2/Nd_Srad] + Average of [From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad + Average of ! [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 19 used for ! C_rad/H/OneDeC;C/H2/Nd_Srad] + From training reaction 22 used for C_rad/H/TwoDe;C/H2/Nd_Srad]]] + Average of [Average of [Average of [Average of [From ! training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad] + ! Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad]]] + Average of [Average of [Average of [From training reaction 28 used for ! C_rad/Cs3;C/H2/Nd_Csrad] + Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction ! 28 used for C_rad/Cs3;C/H2/Nd_Csrad]]]] + Average of [Average of [Average of [From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad] + Average ! of [From training reaction 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad] + Average of [From training reaction 25 used for C_rad/H2/O;C/H2/Nd_Csrad] + Average ! of [From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad + From training reaction 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad + From training ! reaction 25 used for C_rad/H2/O;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad] + Average ! of [Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad] + Average of [From training reaction 69 used for ! C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad] + Average of [From training ! reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad]] + Average of [From training reaction 22 used for C_rad/H/TwoDe;C/H2/Nd_Srad] + Average of [From ! training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad + Average of [From training reaction 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of ! [Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad] + From training reaction 22 used for C_rad/H/TwoDe;C/H2/Nd_Srad]] + ! Average of [Average of [Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad] + Average of [From training reaction 28 used for ! C_rad/Cs3;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad]]] + Average of [Average of [From ! training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad + From training reaction 23 used for C_rad/H2/Cd;C/H2/Nd_Csrad + From training reaction 25 ! used for C_rad/H2/O;C/H2/Nd_Csrad] + Average of [From training reaction 27 used for C_rad/H/NonDeC;C/H2/Nd_Csrad + Average of [From training reaction ! 69 used for C_rad/H/CsS;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 28 used for C_rad/Cs3;C/H2/Nd_Csrad]]] + Average of [Average ! of [Average of [From training reaction 19 used for C_rad/H/OneDeC;C/H2/Nd_Srad] + From training reaction 22 used for C_rad/H/TwoDe;C/H2/Nd_Srad]]]] + ! Average of [Average of [Average of [Average of [From training reaction 38 used for C_rad/H2/Cs;C/H/NdNd_Csrad]] + Average of [Average of [From ! training reaction 40 used for C_rad/H2/Cd;C/H/NdNd_Csrad]] + Average of [Average of [From training reaction 39 used for C_rad/H2/O;C/H/NdNd_Csrad]] + ! Average of [Average of [From training reaction 38 used for C_rad/H2/Cs;C/H/NdNd_Csrad] + Average of [From training reaction 40 used for ! C_rad/H2/Cd;C/H/NdNd_Csrad] + Average of [From training reaction 39 used for C_rad/H2/O;C/H/NdNd_Csrad] + Average of [From training reaction 38 used ! for C_rad/H2/Cs;C/H/NdNd_Csrad + From training reaction 40 used for C_rad/H2/Cd;C/H/NdNd_Csrad + From training reaction 39 used for ! C_rad/H2/O;C/H/NdNd_Csrad]]] + Average of [Average of [Average of [From training reaction 41 used for C_rad/H/NonDeC;C/H/NdNd_Csrad]] + Average of ! [Average of [From training reaction 41 used for C_rad/H/NonDeC;C/H/NdNd_Csrad] + Average of [From training reaction 41 used for ! C_rad/H/NonDeC;C/H/NdNd_Csrad]]] + Average of [Average of [Average of [Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad]] + ! Average of [Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad] + Average of [From training reaction 42 used for ! C_rad/Cs3;C/H/NdNd_Csrad]]] + Average of [Average of [Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad] + Average of [From ! training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad]] + Average of [Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad]]]] + ! Average of [Average of [Average of [From training reaction 38 used for C_rad/H2/Cs;C/H/NdNd_Csrad] + Average of [From training reaction 40 used for ! C_rad/H2/Cd;C/H/NdNd_Csrad] + Average of [From training reaction 39 used for C_rad/H2/O;C/H/NdNd_Csrad] + Average of [From training reaction 38 used ! for C_rad/H2/Cs;C/H/NdNd_Csrad + From training reaction 40 used for C_rad/H2/Cd;C/H/NdNd_Csrad + From training reaction 39 used for ! C_rad/H2/O;C/H/NdNd_Csrad]] + Average of [Average of [From training reaction 41 used for C_rad/H/NonDeC;C/H/NdNd_Csrad] + Average of [From training ! reaction 41 used for C_rad/H/NonDeC;C/H/NdNd_Csrad]] + Average of [Average of [Average of [From training reaction 42 used for ! C_rad/Cs3;C/H/NdNd_Csrad] + Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad]] + Average of [Average of [From training reaction ! 42 used for C_rad/Cs3;C/H/NdNd_Csrad]]] + Average of [Average of [From training reaction 38 used for C_rad/H2/Cs;C/H/NdNd_Csrad + From training ! reaction 40 used for C_rad/H2/Cd;C/H/NdNd_Csrad + From training reaction 39 used for C_rad/H2/O;C/H/NdNd_Csrad] + Average of [From training reaction ! 41 used for C_rad/H/NonDeC;C/H/NdNd_Csrad] + Average of [Average of [From training reaction 42 used for C_rad/Cs3;C/H/NdNd_Csrad]]]]]] ! Estimated using template [Cs_rad;XH_s_Rrad] for rate rule [C_methyl;COpri_Orad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation CHO2(48)+CH3(9)=CO2(3)+CH4(1) 3.397145e+12 -0.157 1.146 DUPLICATE | ||||||||||||||
622. | ![]() ![]() |
⇔ | ![]() ![]() |
Disproportionation | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -115.66
S298 (cal/mol*K) = -6.27 G298 (kcal/mol) = -113.80 |
||||||||||||||
! Template reaction: Disproportionation ! Flux pairs: CHO2(48), CO2(3); H(11), H2(5); ! Average of [Average of [From training reaction 56 used for H_rad;O_Csrad + From training reaction 105 used for H_rad;O_Nrad] + Average of [From ! training reaction 4 used for H_rad;Cmethyl_Csrad + From training reaction 14 used for H_rad;Cmethyl_Orad + From training reaction 123 used for ! H_rad;Cmethyl_Nrad] + Average of [Average of [From training reaction 18 used for H_rad;C/H2/Nd_Csrad]] + Average of [Average of [From training ! reaction 36 used for H_rad;C/H/NdNd_Csrad]] + Average of [Average of [Average of [Average of [From training reaction 127 used for ! H_rad;N3s/H2_s_Cssrad] + From training reaction 98 used for H_rad;N3s/H2_s_Orad + From training reaction 91 used for H_rad;N3s/H2_s_Nrad]]]] ! Estimated using template [H_rad;XH_s_Rrad] for rate rule [H_rad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation H(11)+CHO2(48)=H2(5)+CO2(3) 1.157174e+11 0.550 0.023 DUPLICATE | ||||||||||||||
626. | ![]() ![]() |
⇔ | ![]() ![]() |
Disproportionation | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -112.57
S298 (cal/mol*K) = -14.42 G298 (kcal/mol) = -108.27 |
||||||||||||||
! Template reaction: Disproportionation ! Flux pairs: CHO2(48), CO2(3); C2H5(12), C2H6(7); ! Average of [Average of [From training reaction 47 used for C_rad/H2/Cs;Cdpri_Csrad] + Average of [From training reaction 58 used for ! C_rad/H2/Cs;O_Csrad] + Average of [From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad] + Average of [Average of [From training reaction 21 ! used for C_rad/H2/Cs;C/H2/Nd_Csrad]] + Average of [Average of [From training reaction 38 used for C_rad/H2/Cs;C/H/NdNd_Csrad]]] ! Estimated using template [C_rad/H2/Cs;XH_s_Rrad] for rate rule [C_rad/H2/Cs;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(48)+C2H5(12)=CO2(3)+C2H6(7) 2.306766e+12 -0.070 1.200 DUPLICATE | ||||||||||||||
643. | ![]() ![]() |
⇔ | ![]() ![]() |
Disproportionation | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -99.88
S298 (cal/mol*K) = -10.06 G298 (kcal/mol) = -96.88 |
||||||||||||||
! Template reaction: Disproportionation ! Flux pairs: CHO2(48), CO2(3); HCO(14), CH2O(8); ! Average of [Average of [From training reaction 64 used for CO_pri_rad;O_Csrad]] ! Estimated using template [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation HCO(14)+CHO2(48)=CO2(3)+CH2O(8) 1.810000e+14 0.000 0.000 DUPLICATE | ||||||||||||||
667. | ![]() ![]() |
⇔ | ![]() ![]() |
Disproportionation | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -130.22
S298 (cal/mol*K) = -8.95 G298 (kcal/mol) = -127.55 |
||||||||||||||
! Template reaction: Disproportionation ! Flux pairs: CHO2(48), CO2(3); OH(16), H2O(4); ! Average of [Average of [From training reaction 52 used for O_pri_rad;Cdpri_Csrad] + Average of [From training reaction 65 used for O_pri_rad;O_Csrad + ! From training reaction 107 used for O_pri_rad;O_Nrad] + Average of [From training reaction 13 used for O_pri_rad;Cmethyl_Csrad + From training ! reaction 125 used for O_pri_rad;Cmethyl_Nrad] + Average of [Average of [From training reaction 33 used for O_pri_rad;C/H2/Nd_Csrad]] + Average of ! [Average of [From training reaction 44 used for O_pri_rad;C/H/NdNd_Csrad]] + Average of [Average of [Average of [Average of [From training reaction ! 129 used for O_pri_rad;N3s/H2_s_Cssrad] + From training reaction 100 used for O_pri_rad;N3s/H2_s_Orad + From training reaction 93 used for ! O_pri_rad;N3s/H2_s_Nrad]]]] ! Estimated using template [O_pri_rad;XH_s_Rrad] for rate rule [O_pri_rad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation OH(16)+CHO2(48)=H2O(4)+CO2(3) 7.868228e+10 0.667 0.603 DUPLICATE | ||||||||||||||
44. | ![]() ![]() |
⇔ | ![]() |
R_Recombination | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -89.00
S298 (cal/mol*K) = -28.54 G298 (kcal/mol) = -80.50 |
||||||||||||||
! Template reaction: R_Recombination ! Flux pairs: H(11), CH3CHO(15); C2H3O(39), CH3CHO(15); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] ! Euclidian distance = 0 ! family: R_Recombination H(11)+C2H3O(39)=CH3CHO(15) 9.102870e+19 -2.744 0.000 | ||||||||||||||
155. | ![]() ![]() |
⇔ | ![]() ![]() |
Disproportionation | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -87.02
S298 (cal/mol*K) = -10.30 G298 (kcal/mol) = -83.95 |
||||||||||||||
! Template reaction: Disproportionation ! Average of [Average of [From training reaction 64 used for CO_pri_rad;O_Csrad] + Average of [From training reaction 64 used for CO_pri_rad;O_Csrad]] ! Estimated using template [CO_rad;O_Rrad] for rate rule [CO_rad/NonDe;O_COrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation HOCO(47)+C2H3O(39)=CO2(3)+CH3CHO(15) 1.810000e+14 0.000 0.000 DUPLICATE | ||||||||||||||
157. | ![]() ![]() |
⇔ | ![]() ![]() |
Disproportionation | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -100.46
S298 (cal/mol*K) = -11.20 G298 (kcal/mol) = -97.12 |
||||||||||||||
! Template reaction: Disproportionation ! Average of [Average of [Average of [From training reaction 64 used for CO_pri_rad;O_Csrad]] + Average of [Average of [From training reaction 64 used ! for CO_pri_rad;O_Csrad] + Average of [From training reaction 64 used for CO_pri_rad;O_Csrad]]] ! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;COpri_Orad] ! Euclidian distance = 2.8284271247461903 ! family: Disproportionation CHO2(48)+C2H3O(39)=CO2(3)+CH3CHO(15) 1.810000e+14 0.000 0.000 DUPLICATE | ||||||||||||||
197. | ![]() ![]() |
⇔ | ![]() |
R_Addition_COm | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -11.69
S298 (cal/mol*K) = -29.59 G298 (kcal/mol) = -2.87 |
||||||||||||||
! Template reaction: R_Addition_COm ! Flux pairs: CH3(9), C2H3O(39); CO(6), C2H3O(39); ! Matched reaction 0 CH3 + CO <=> C2H3O in R_Addition_COm/training ! This reaction matched rate rule [COm;C_methyl] ! family: R_Addition_COm CO(6)+CH3(9)=C2H3O(39) 2.634000e+07 1.512 6.013 | ||||||||||||||
215. | ![]() ![]() |
⇔ | ![]() ![]() |
CO_Disproportionation | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -73.23
S298 (cal/mol*K) = -6.13 G298 (kcal/mol) = -71.40 |
||||||||||||||
! Template reaction: CO_Disproportionation ! Average of [From training reaction 5 used for CO_pri_rad;HCO] ! Estimated using template [CO_rad;HCO] for rate rule [CO_rad/NonDe;HCO] ! Euclidian distance = 2.0 ! family: CO_Disproportionation HCO(14)+C2H3O(39)=CO(6)+CH3CHO(15) 1.800000e+13 0.000 0.000 | ||||||||||||||
301. | ![]() ![]() |
⇔ | ![]() ![]() |
H_Abstraction | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -16.07
S298 (cal/mol*K) = -0.89 G298 (kcal/mol) = -15.80 |
||||||||||||||
! Template reaction: H_Abstraction ! Flux pairs: CH3(9), CH4(1); CH3CHO(15), C2H3O(39); ! Matched reaction 242 C2H4O + CH3_r3 <=> CH3CO_p + CH4 in H_Abstraction/training ! This reaction matched rate rule [CO/H/Cs;C_methyl] ! family: H_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions matched the same entry in H_Abstraction, but this direction is exergonic. ! dGrxn(298 K) = -66.12 kJ/mol CH3(9)+CH3CHO(15)=CH4(1)+C2H3O(39) 3.500000e-08 6.210 1.629 | ||||||||||||||
336. | ![]() ![]() |
⇔ | ![]() ![]() |
H_Abstraction | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -15.21
S298 (cal/mol*K) = 4.93 G298 (kcal/mol) = -16.68 |
||||||||||||||
! Template reaction: H_Abstraction ! Flux pairs: H(11), H2(5); CH3CHO(15), C2H3O(39); ! Matched reaction 234 C2H4O + H <=> CH3CO_p + H2_p in H_Abstraction/training ! This reaction matched rate rule [CO/H/Cs;H_rad] ! family: H_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions matched the same entry in H_Abstraction, but this direction is exergonic. ! dGrxn(298 K) = -69.77 kJ/mol H(11)+CH3CHO(15)=H2(5)+C2H3O(39) 1.300000e+05 2.580 1.219 | ||||||||||||||
356. | ![]() ![]() |
⇔ | ![]() ![]() |
H_Abstraction | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = 12.11
S298 (cal/mol*K) = 3.22 G298 (kcal/mol) = 11.15 |
||||||||||||||
! Template reaction: H_Abstraction ! Flux pairs: C2H6(7), C2H5(12); C2H3O(39), CH3CHO(15); ! Matched reaction 327 C2H3O + C2H6 <=> C2H4O + C2H5 in H_Abstraction/training ! This reaction matched rate rule [CO/H/Cs;C_rad/H2/Cs\H3] ! family: H_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions matched the same entry in H_Abstraction, but this direction is exergonic. ! dGrxn(298 K) = -46.67 kJ/mol C2H3O(39)+C2H6(7)=CH3CHO(15)+C2H5(12) 1.812000e+04 2.750 41.233 | ||||||||||||||
395. | ![]() ![]() |
⇔ | ![]() ![]() |
H_Abstraction | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -0.58
S298 (cal/mol*K) = -1.14 G298 (kcal/mol) = -0.24 |
||||||||||||||
! Template reaction: H_Abstraction ! Flux pairs: CH2O(8), HCO(14); C2H3O(39), CH3CHO(15); ! Matched reaction 367 CH2O + C2H3O <=> C2H4O + HCO_r3 in H_Abstraction/training ! This reaction matched rate rule [CO/H/Cs;CO_pri_rad] ! family: H_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions matched the same entry in H_Abstraction, but this direction is exergonic. ! dGrxn(298 K) = 0.99 kJ/mol CH2O(8)+C2H3O(39)=HCO(14)+CH3CHO(15) 1.810000e+11 0.000 12.920 | ||||||||||||||
420. | ![]() ![]() |
⇔ | ![]() ![]() |
H_Abstraction | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -29.76
S298 (cal/mol*K) = 2.25 G298 (kcal/mol) = -30.43 |
||||||||||||||
! Template reaction: H_Abstraction ! Flux pairs: OH(16), H2O(4); CH3CHO(15), C2H3O(39); ! Matched reaction 237 C2H4O + OH <=> CH3CO_p + H2O_p in H_Abstraction/training ! This reaction matched rate rule [CO/H/Cs;O_pri_rad] ! family: H_Abstraction ! Kinetics were estimated in this direction instead of the reverse because: ! Both directions matched the same entry in H_Abstraction, but this direction is exergonic. ! dGrxn(298 K) = -127.33 kJ/mol OH(16)+CH3CHO(15)=H2O(4)+C2H3O(39) 2.800000e+12 0.000 -0.709 | ||||||||||||||
427. | ![]() ![]() |
⇔ | ![]() ![]() |
Disproportionation | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -53.49
S298 (cal/mol*K) = -7.98 G298 (kcal/mol) = -51.11 |
||||||||||||||
! Template reaction: Disproportionation ! Average of [Average of [Average of [From training reaction 64 used for CO_pri_rad;O_Csrad]] + Average of [Average of [From training reaction 64 used ! for CO_pri_rad;O_Csrad] + Average of [From training reaction 64 used for CO_pri_rad;O_Csrad]]] ! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cmethyl_Csrad] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation C2H3O(39)+C2H5(12)=C2H4(17)+CH3CHO(15) 5.430000e+14 0.000 0.000 | ||||||||||||||
771. | ![]() ![]() |
⇔ | ![]() ![]() |
Disproportionation | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -87.02
S298 (cal/mol*K) = -10.30 G298 (kcal/mol) = -83.95 |
||||||||||||||
! Template reaction: Disproportionation ! Flux pairs: HOCO(47), CO2(3); C2H3O(39), CH3CHO(15); ! Average of [Average of [From training reaction 64 used for CO_pri_rad;O_Csrad] + Average of [From training reaction 64 used for CO_pri_rad;O_Csrad]] ! Estimated using template [CO_rad;O_Rrad] for rate rule [CO_rad/NonDe;O_COrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation HOCO(47)+C2H3O(39)=CO2(3)+CH3CHO(15) 1.810000e+14 0.000 0.000 DUPLICATE | ||||||||||||||
776. | ![]() ![]() |
⇔ | ![]() ![]() |
Disproportionation | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -100.46
S298 (cal/mol*K) = -11.20 G298 (kcal/mol) = -97.12 |
||||||||||||||
! Template reaction: Disproportionation ! Flux pairs: CHO2(48), CO2(3); C2H3O(39), CH3CHO(15); ! Average of [Average of [Average of [From training reaction 64 used for CO_pri_rad;O_Csrad]] + Average of [Average of [From training reaction 64 used ! for CO_pri_rad;O_Csrad] + Average of [From training reaction 64 used for CO_pri_rad;O_Csrad]]] ! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;COpri_Orad] ! Euclidian distance = 2.8284271247461903 ! family: Disproportionation CHO2(48)+C2H3O(39)=CO2(3)+CH3CHO(15) 1.810000e+14 0.000 0.000 DUPLICATE | ||||||||||||||
117. | ![]() ![]() |
⇔ | ![]() |
R_Addition_MultipleBond | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = 9.73
S298 (cal/mol*K) = -29.47 G298 (kcal/mol) = 18.51 |
||||||||||||||
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(9), C2H3O2(76); CO2(3), C2H3O2(76); ! Average of [From training reaction 2791 used for C=S_O;CsJ-HHH] ! Estimated using template [Cdd_Od;CsJ-HHH] for rate rule [CO2;CsJ-HHH] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond CO2(3)+CH3(9)=C2H3O2(76) 8.040000e+06 1.680 12.950 | ||||||||||||||
161. | ![]() ![]() |
⇔ | ![]() |
R_Addition_MultipleBond | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -3.11
S298 (cal/mol*K) = -29.65 G298 (kcal/mol) = 5.72 |
||||||||||||||
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OH(16), CHO3(98); CO2(3), CHO3(98); ! Average of [Average of [Average of [From training reaction 213 used for Cds-HH_Ca;OJ_pri]] + Average of [Average of [From training reaction 214 used ! for Ca_Cds-HH;OJ_pri]] + Average of [Average of [From training reaction 2751 used for Cds-HH_Cds-HH;OJ_pri + Average of [From training reaction 2778 ! used for Cds-HH_Cds-Cs\H3/H;OJ_pri]]]] ! Estimated using template [Cd_R;OJ_pri] for rate rule [CO2;OJ_pri] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond OH(16)+CO2(3)=CHO3(98) 3.368616e+06 1.846 -1.664 | ||||||||||||||
230. | ![]() ![]() |
⇔ | ![]() |
Surface_Adsorption_vdW | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = -5.88
S298 (cal/mol*K) = -15.45 G298 (kcal/mol) = -1.28 |
||||||||||||||
! Template reaction: Surface_Adsorption_vdW ! Flux pairs: site(18), C2H6X(120); C2H6(7), C2H6X(120); ! Exact match found for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_vdW site(18)+C2H6(7)=C2H6X(120) 1.000e-01 0.000 0.000 STICK | ||||||||||||||
116. | ![]() ![]() |
⇔ | ![]() |
R_Addition_MultipleBond | ||||||||||
|
||||||||||||||
H298 (kcal/mol) = 21.47
S298 (cal/mol*K) = -28.06 G298 (kcal/mol) = 29.83 |
||||||||||||||
! Template reaction: R_Addition_MultipleBond ! Flux pairs: CH3(9), C2H3O2(75); CO2(3), C2H3O2(75); ! Average of [Average of [Average of [Average of [From training reaction 2851 used for Cb-Cs_Cb-H;CsJ-HHH]] + Average of [Average of [From training ! reaction 122 used for Cb-H_Cb-indeneNde;CsJ-HHH + From training reaction 2849 used for Cb-H-Ortho_Cb-C;CsJ-HHH] + From training reaction 177 used for ! Cb-H_Cb-H;CsJ-HHH]] + Average of [Average of [From training reaction 2791 used for C=S_O;CsJ-HHH] + Average of [From training reaction 2817 used for ! CO-HH_O;CsJ-HHH + Average of [From training reaction 2760 used for CO-CsCs_O;CsJ-HHH]] + Average of [Average of [From training reaction 399 used for ! Cds-HH_Ca;CsJ-HHH + From training reaction 597 used for Cds-CsH_Ca;CsJ-HHH + From training reaction 795 used for Cds-CsCs_Ca;CsJ-HHH + Average of ! [From training reaction 1983 used for Cds-CtH_Ca;CsJ-HHH + From training reaction 1587 used for Cds-CbH_Ca;CsJ-HHH + From training reaction 993 used ! for Cds-CdH_Ca;CsJ-HHH] + Average of [From training reaction 2181 used for Cds-CtCs_Ca;CsJ-HHH + From training reaction 1785 used for Cds-CbCs_Ca;CsJ- ! HHH + From training reaction 1191 used for Cds-CdCs_Ca;CsJ-HHH] + Average of [From training reaction 1389 used for Cds-CdCd_Ca;CsJ-HHH]] + Average of ! [From training reaction 209 used for Cds-HH_Ck;CsJ-HHH]] + Average of [Average of [From training reaction 2199 used for Ca_Cds-HH;CsJ-HHH + From ! training reaction 2217 used for Ca_Cds-CsH;CsJ-HHH + From training reaction 2235 used for Ca_Cds-CsCs;CsJ-HHH] + Average of [From training reaction ! 210 used for Ck_Cds-HH;CsJ-HHH]] + Average of [From training reaction 2717 used for Cds-HH_Sd;CsJ-HHH + From training reaction 2724 used for Cds- ! CsH_Sd;CsJ-HHH + From training reaction 2725 used for Cds-CsCs_Sd;CsJ-HHH + From training reaction 2784 used for Cds-OsH_Sd;CsJ-HHH] + Average of ! [Average of [From training reaction 219 used for Cds-HH_Cds-HH;CsJ-HHH + Average of [From training reaction 2779 used for Cds-HH_Cds-Cs\O2s/H;CsJ-HHH ! + From training reaction 237 used for Cds-HH_Cds-Cs\H3/H;CsJ-HHH] + From training reaction 255 used for Cds-HH_Cds-CsCs;CsJ-HHH + From training ! reaction 2827 used for Cds-HH_Cds-OsH;CsJ-HHH + Average of [Average of [From training reaction 363 used for Cds-HH_Cds-CtH;CsJ-HHH + From training ! reaction 92 used for Cds-HH_Cds-CbH;CsJ-HHH + From training reaction 273 used for Cds-HH_Cds-CdH;CsJ-HHH] + Average of [From training reaction 381 ! used for Cds-HH_Cds-CtCs;CsJ-HHH + From training reaction 345 used for Cds-HH_Cds-CbCs;CsJ-HHH + From training reaction 291 used for Cds-HH_Cds- ! CdCs;CsJ-HHH]] + Average of [From training reaction 14 used for Cds-HH_Cds-CdCd;CsJ-HHH]] + Average of [From training reaction 417 used for Cds- ! CsH_Cds-HH;CsJ-HHH + From training reaction 435 used for Cds-CsH_Cds-CsH;CsJ-HHH + From training reaction 453 used for Cds-CsH_Cds-CsCs;CsJ-HHH + ! Average of [Average of [From training reaction 561 used for Cds-CsH_Cds-CtH;CsJ-HHH + From training reaction 525 used for Cds-CsH_Cds-CbH;CsJ-HHH + ! From training reaction 54 used for Cds-CsH_Cds-(Cd-Cd-Cd-Cd-Cd)H;CsJ-HHH + From training reaction 471 used for Cds-CsH_Cds-CdH;CsJ-HHH] + Average of ! [From training reaction 579 used for Cds-CsH_Cds-CtCs;CsJ-HHH + From training reaction 543 used for Cds-CsH_Cds-CbCs;CsJ-HHH + From training reaction ! 94 used for Cds-CsH_Cds-CdCs;CsJ-HHH]] + Average of [From training reaction 507 used for Cds-CsH_Cds-CdCd;CsJ-HHH]] + Average of [From training ! reaction 615 used for Cds-CsCs_Cds-HH;CsJ-HHH + From training reaction 633 used for Cds-CsCs_Cds-CsH;CsJ-HHH + From training reaction 651 used for ! Cds-CsCs_Cds-CsCs;CsJ-HHH + Average of [Average of [From training reaction 759 used for Cds-CsCs_Cds-CtH;CsJ-HHH + From training reaction 723 used for ! Cds-CsCs_Cds-CbH;CsJ-HHH + From training reaction 669 used for Cds-CsCs_Cds-CdH;CsJ-HHH] + Average of [From training reaction 777 used for Cds- ! CsCs_Cds-CtCs;CsJ-HHH + From training reaction 741 used for Cds-CsCs_Cds-CbCs;CsJ-HHH + From training reaction 687 used for Cds-CsCs_Cds-CdCs;CsJ- ! HHH]] + Average of [From training reaction 705 used for Cds-CsCs_Cds-CdCd;CsJ-HHH]] + Average of [Average of [Average of [From training reaction 1803 ! used for Cds-CtH_Cds-HH;CsJ-HHH + From training reaction 1821 used for Cds-CtH_Cds-CsH;CsJ-HHH + From training reaction 1839 used for Cds-CtH_Cds- ! CsCs;CsJ-HHH + Average of [Average of [From training reaction 1947 used for Cds-CtH_Cds-CtH;CsJ-HHH + From training reaction 1911 used for Cds- ! CtH_Cds-CbH;CsJ-HHH + From training reaction 1857 used for Cds-CtH_Cds-CdH;CsJ-HHH] + Average of [From training reaction 1965 used for Cds-CtH_Cds- ! CtCs;CsJ-HHH + From training reaction 1929 used for Cds-CtH_Cds-CbCs;CsJ-HHH + From training reaction 1875 used for Cds-CtH_Cds-CdCs;CsJ-HHH]] + ! Average of [From training reaction 1893 used for Cds-CtH_Cds-CdCd;CsJ-HHH]] + Average of [From training reaction 87 used for Cds-CbH_Cds-HH;CsJ-HHH + ! From training reaction 144 used for Cds-CbH_Cds-CsH;CsJ-HHH + From training reaction 1443 used for Cds-CbH_Cds-CsCs;CsJ-HHH + Average of [Average of ! [From training reaction 1551 used for Cds-CbH_Cds-CtH;CsJ-HHH + From training reaction 1515 used for Cds-CbH_Cds-CbH;CsJ-HHH + From training reaction ! 1461 used for Cds-CbH_Cds-CdH;CsJ-HHH] + Average of [From training reaction 1569 used for Cds-CbH_Cds-CtCs;CsJ-HHH + From training reaction 1533 used ! for Cds-CbH_Cds-CbCs;CsJ-HHH + From training reaction 1479 used for Cds-CbH_Cds-CdCs;CsJ-HHH]] + Average of [From training reaction 1497 used for Cds- ! CbH_Cds-CdCd;CsJ-HHH]] + Average of [From training reaction 813 used for Cds-CdH_Cds-HH;CsJ-HHH + From training reaction 831 used for Cds-CdH_Cds- ! CsH;CsJ-HHH + From training reaction 849 used for Cds-CdH_Cds-CsCs;CsJ-HHH + Average of [Average of [From training reaction 957 used for Cds-CdH_Cds- ! CtH;CsJ-HHH + From training reaction 921 used for Cds-CdH_Cds-CbH;CsJ-HHH + From training reaction 867 used for Cds-CdH_Cds-CdH;CsJ-HHH] + Average of ! [From training reaction 975 used for Cds-CdH_Cds-CtCs;CsJ-HHH + From training reaction 939 used for Cds-CdH_Cds-CbCs;CsJ-HHH + From training reaction ! 885 used for Cds-CdH_Cds-CdCs;CsJ-HHH] + Average of [From training reaction 903 used for Cds-CdH_Cds-CdCd;CsJ-HHH]]]] + Average of [Average of [From ! training reaction 2001 used for Cds-CtCs_Cds-HH;CsJ-HHH + From training reaction 2019 used for Cds-CtCs_Cds-CsH;CsJ-HHH + From training reaction 2037 ! used for Cds-CtCs_Cds-CsCs;CsJ-HHH + Average of [Average of [From training reaction 2145 used for Cds-CtCs_Cds-CtH;CsJ-HHH + From training reaction ! 2109 used for Cds-CtCs_Cds-CbH;CsJ-HHH + From training reaction 2055 used for Cds-CtCs_Cds-CdH;CsJ-HHH] + Average of [From training reaction 2163 used ! for Cds-CtCs_Cds-CtCs;CsJ-HHH + From training reaction 2127 used for Cds-CtCs_Cds-CbCs;CsJ-HHH + From training reaction 2073 used for Cds-CtCs_Cds- ! CdCs;CsJ-HHH]] + Average of [From training reaction 2091 used for Cds-CtCs_Cds-CdCd;CsJ-HHH]] + Average of [From training reaction 1605 used for Cds- ! CbCs_Cds-HH;CsJ-HHH + From training reaction 1623 used for Cds-CbCs_Cds-CsH;CsJ-HHH + From training reaction 1641 used for Cds-CbCs_Cds-CsCs;CsJ-HHH + ! Average of [Average of [From training reaction 1749 used for Cds-CbCs_Cds-CtH;CsJ-HHH + From training reaction 1713 used for Cds-CbCs_Cds-CbH;CsJ-HHH ! + From training reaction 1659 used for Cds-CbCs_Cds-CdH;CsJ-HHH] + Average of [From training reaction 1767 used for Cds-CbCs_Cds-CtCs;CsJ-HHH + From ! training reaction 1731 used for Cds-CbCs_Cds-CbCs;CsJ-HHH + From training reaction 1677 used for Cds-CbCs_Cds-CdCs;CsJ-HHH]] + Average of [From ! training reaction 1695 used for Cds-CbCs_Cds-CdCd;CsJ-HHH]] + Average of [From training reaction 1011 used for Cds-CdCs_Cds-HH;CsJ-HHH + From training ! reaction 1029 used for Cds-CdCs_Cds-CsH;CsJ-HHH + From training reaction 1047 used for Cds-CdCs_Cds-CsCs;CsJ-HHH + Average of [Average of [From ! training reaction 1155 used for Cds-CdCs_Cds-CtH;CsJ-HHH + From training reaction 1119 used for Cds-CdCs_Cds-CbH;CsJ-HHH + From training reaction 1065 ! used for Cds-CdCs_Cds-CdH;CsJ-HHH] + Average of [From training reaction 1173 used for Cds-CdCs_Cds-CtCs;CsJ-HHH + From training reaction 1137 used for ! Cds-CdCs_Cds-CbCs;CsJ-HHH + From training reaction 1083 used for Cds-CdCs_Cds-CdCs;CsJ-HHH] + Average of [From training reaction 1101 used for Cds- ! CdCs_Cds-CdCd;CsJ-HHH]]]]] + Average of [Average of [From training reaction 22 used for Cds-CdCd_Cds-HH;CsJ-HHH + From training reaction 1227 used for ! Cds-CdCd_Cds-CsH;CsJ-HHH + From training reaction 1245 used for Cds-CdCd_Cds-CsCs;CsJ-HHH + Average of [Average of [From training reaction 1353 used ! for Cds-CdCd_Cds-CtH;CsJ-HHH + From training reaction 1317 used for Cds-CdCd_Cds-CbH;CsJ-HHH + From training reaction 1263 used for Cds-CdCd_Cds- ! CdH;CsJ-HHH] + Average of [From training reaction 1371 used for Cds-CdCd_Cds-CtCs;CsJ-HHH + From training reaction 1335 used for Cds-CdCd_Cds- ! CbCs;CsJ-HHH + From training reaction 1281 used for Cds-CdCd_Cds-CdCs;CsJ-HHH]] + Average of [From training reaction 1299 used for Cds-CdCd_Cds- ! CdCd;CsJ-HHH]]] + Average of [From training reaction 2813 used for Cds-OJH_Cds-HH;CsJ-HHH]]] + Average of [Average of [From training reaction 2253 ! used for Ct-H_Ct-H;CsJ-HHH + From training reaction 2271 used for Ct-H_Ct-Cs;CsJ-HHH + From training reaction 2325 used for Ct-Cs_Ct-H;CsJ-HHH + From ! training reaction 2343 used for Ct-Cs_Ct-Cs;CsJ-HHH + Average of [From training reaction 2307 used for Ct-H_Ct-Ct;CsJ-HHH + From training reaction 141 ! used for Ct-H_Ct-Cb;CsJ-HHH + From training reaction 2289 used for Ct-H_Ct-Cd;CsJ-HHH] + Average of [From training reaction 2379 used for Ct-Cs_Ct- ! Ct;CsJ-HHH + From training reaction 2361 used for Ct-Cs_Ct-Cd;CsJ-HHH] + Average of [From training reaction 140 used for Ct-Cb_Ct-H;CsJ-HHH + From ! training reaction 2397 used for Ct-Cd_Ct-H;CsJ-HHH + From training reaction 2469 used for Ct-Ct_Ct-H;CsJ-HHH] + Average of [From training reaction ! 2415 used for Ct-Cd_Ct-Cs;CsJ-HHH + From training reaction 2487 used for Ct-Ct_Ct-Cs;CsJ-HHH] + Average of [From training reaction 2523 used for Ct- ! Ct_Ct-Ct;CsJ-HHH + From training reaction 2451 used for Ct-Cd_Ct-Ct;CsJ-HHH + From training reaction 2505 used for Ct-Ct_Ct-Cd;CsJ-HHH + From training ! reaction 2433 used for Ct-Cd_Ct-Cd;CsJ-HHH]]] + Average of [Average of [From training reaction 2727 used for Sd_Cds-HH;CsJ-HHH + From training ! reaction 2734 used for Sd_Cds-CsH;CsJ-HHH + From training reaction 2735 used for Sd_Cds-CsCs;CsJ-HHH + Average of [From training reaction 2736 used ! for Sd_Cds-CdH;CsJ-HHH] + Average of [From training reaction 2737 used for Sd_Cds-CdCs;CsJ-HHH]]]] ! Estimated using template [R_R;CsJ-HHH] for rate rule [Od_Cdd-O2d;CsJ-HHH] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 89.8 to 96.1 kJ/mol to match endothermicity of reaction. CO2(3)+CH3(9)=C2H3O2(75) 2.257483e+04 2.542 22.969 |