GMTKN55 BH76
References
L. Goerigk, A. Hansen. C. A. Bauer, S. Ehrlich, A. Najibi and S. Grimme in Phys. Chem. Chem. Phys., 2017: https://doi.org/10.1039/C7CP04913G
L. Goerigk; S. Grimme, J. Chem. Theory Comput., 2010, 6, 107-126: https://doi.org/10.1021/ct900489g
Molecules
H2O hfhts ch3f H2S RKT08 RKT01 RKT06 clch3clcomp C2H6 hch3clts RKT07 RKT09 fch3clts H2 N2H2 hco fch3clcomp1 fch3fcomp NH fch3fts hf2ts hcn C5H8 ch3cl ch3fclts n2ohts f2 co ch3oh RKT13 RKT14 cl- RKT22 clf hoch3fcomp2 PH3 hcots RKT15 RKT12 c3h7ts f O PH2 h RKT05 oh- ch3 RKT02 CH4 c2h4 N2H RKT03 RKT04 n2o hoch3fts CH2OH C2H5 hcl fch3clcomp2 HS hf hn2ts hcnts n2 NH2 hn2 c3h7 hfch3ts oh hclhts f- NH3 hnc cl RKT17 RKT10 RKT19 hoch3fcomp1 RKT21 c2h5ts RKT20 RKT18 clch3clts RKT11 RKT16
Reactions
1: h + n2o -> n2ohts, energy = 0.028206745488
2: oh + n2 -> n2ohts, energy = 0.13163147894399999
3: h + hf -> hfhts, energy = 0.06709062062400001
4: hf + h -> hfhts, energy = 0.06709062062400001
5: h + hcl -> hclhts, energy = 0.028366105632
6: hcl + h -> hclhts, energy = 0.028366105632
7: h + ch3f -> hfch3ts, energy = 0.04860484392
8: hf + ch3 -> hfch3ts, energy = 0.09067592193599999
9: h + f2 -> hf2ts, energy = 0.00239040216
10: hf + f -> hf2ts, energy = 0.167009430912
11: ch3 + clf -> ch3fclts, energy = 0.011314570224
12: ch3f + cl -> ch3fclts, energy = 0.095297366112
13: f- + ch3f -> fch3fts, energy = -0.000956160864
14: ch3f + f- -> fch3fts, energy = -0.000956160864
15: fch3fcomp -> fch3fts, energy = 0.021354259296
16: fch3fcomp -> fch3fts, energy = 0.021354259296
17: cl- + ch3cl -> clch3clts, energy = 0.0039840036
18: ch3cl + cl- -> clch3clts, energy = 0.0039840036
19: clch3clcomp -> clch3clts, energy = 0.02151361944
20: clch3clcomp -> clch3clts, energy = 0.02151361944
21: f- + ch3cl -> fch3clts, energy = -0.019601297712
22: cl- + ch3f -> fch3clts, energy = 0.031553308512
23: fch3clcomp1 -> fch3clts, energy = 0.00557760504
24: fch3clcomp2 -> fch3clts, energy = 0.047170602624
25: oh- + ch3f -> hoch3fts, energy = -0.004302723888
26: ch3oh + f- -> hoch3fts, energy = 0.028047385344000003
27: hoch3fcomp2 -> hoch3fts, energy = 0.01752961584
28: hoch3fcomp1 -> hoch3fts, energy = 0.076014788688
29: h + n2 -> hn2ts, energy = 0.023266581024
30: hn2 -> hn2ts, energy = 0.017370255696000002
31: h + co -> hcots, energy = 0.005099524608
32: hco -> hcots, energy = 0.036334112832
33: h + c2h4 -> c2h5ts, energy = 0.00318720288
34: C2H5 -> c2h5ts, energy = 0.06693126048
35: ch3 + c2h4 -> c3h7ts, energy = 0.010199049216
36: c3h7 -> c3h7ts, energy = 0.05258884752
37: hcn -> hcnts, energy = 0.076652229264
38: hnc -> hcnts, energy = 0.05258884752
39: h + hcl -> RKT01, energy = 0.009720968784
40: H2 + cl -> RKT01, energy = 0.01274881152
41: oh + H2 -> RKT02, energy = 0.008286727488
42: H2O + h -> RKT02, energy = 0.034421791104
43: ch3 + H2 -> RKT03, energy = 0.018963857136
44: CH4 + h -> RKT03, energy = 0.0239040216
45: oh + CH4 -> RKT04, energy = 0.010039689072
46: H2O + ch3 -> RKT04, energy = 0.03107522808
47: h + H2 -> RKT06, energy = 0.015457933968
48: h + H2 -> RKT06, energy = 0.015457933968
49: oh + NH3 -> RKT07, energy = 0.005418244896
50: H2O + NH2 -> RKT07, energy = 0.021832339728
51: hcl + ch3 -> RKT08, energy = 0.002868482592
52: cl + CH4 -> RKT08, energy = 0.010836489792
53: oh + C2H6 -> RKT09, energy = 0.00557760504
54: H2O + C2H5 -> RKT09, energy = 0.032509469376
55: f + H2 -> RKT10, energy = 0.002549762304
56: hf + h -> RKT10, energy = 0.053863728672
57: O + CH4 -> RKT11, energy = 0.022947860736
58: oh + ch3 -> RKT11, energy = 0.014183052816
59: h + PH3 -> RKT12, energy = 0.004621444176
60: H2 + PH2 -> RKT12, energy = 0.039361955568
61: h + oh -> RKT14, energy = 0.017370255696000002
62: H2 + O -> RKT14, energy = 0.021035539008
63: h + H2S -> RKT16, energy = 0.006215045616
64: H2 + HS -> RKT16, energy = 0.027409944768
65: O + hcl -> RKT17, energy = 0.016573454976
66: oh + cl -> RKT17, energy = 0.015776654256
67: NH2 + ch3 -> RKT18, energy = 0.014183052816
68: NH + CH4 -> RKT18, energy = 0.03505923168
69: NH2 + C2H5 -> RKT19, energy = 0.015617294112000002
70: NH + C2H6 -> RKT19, energy = 0.030915867936
71: C2H6 + NH2 -> RKT20, energy = 0.018007696272000003
72: C2H5 + NH3 -> RKT20, energy = 0.028366105632
73: NH2 + CH4 -> RKT21, energy = 0.022151060016
74: NH3 + ch3 -> RKT21, energy = 0.026931864336
75: C5H8 -> RKT22, energy = 0.063265977168
76: C5H8 -> RKT22, energy = 0.063265977168