GMTKN55 BH76RC

References

GMTKN55: https://www.chemie.uni-bonn.de/grimme/de/software/gmtkn/gmtkn55
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

c3h7 PH2 C2H5 ch3cl f- hnc RKT22 RKT03 N2H2 RKT14 n2o f RKT21 fch3fcomp f2 clch3clcomp n2 CH2OH hcots hoch3fts NH2 NH RKT18 hco hf fch3fts C2H6 H2S hcnts hn2 H2 CH4 c2h4 h NH3 RKT04 n2ohts RKT05 RKT06 RKT02 cl hoch3fcomp2 hch3clts RKT16 RKT17 RKT12 HS c2h5ts PH3 hfch3ts O ch3 H2O ch3fclts RKT15 clch3clts ch3oh cl- RKT09 c3h7ts c2h5 RKT10 hfhts fch3clcomp2 hn2ts hcl RKT20 oh ch3f fch3clcomp1 RKT11 hoch3fcomp1 oh- RKT19 RKT01 C5H8 hf2ts N2H hcn clf fch3clts co RKT08 hclhts RKT07 RKT13

Reactions

1: h + n2o -> oh + n2, energy = -0.1034406694704
2: h + ch3f -> hf + ch3, energy = -0.0419435899008
3: h + f2 -> hf + f, energy = -0.1645871567232
4: ch3 + clf -> ch3f + cl, energy = -0.0838871798016
5: f- + ch3cl -> cl- + ch3f, energy = -0.051250222310399995
6: fch3clcomp1 -> fch3clcomp2, energy = -0.0416248696128
7: oh- + ch3f -> ch3oh + f-, energy = -0.032381981260800004
8: hoch3fcomp2 -> hoch3fcomp1, energy = -0.0585011088624
9: h + n2 -> hn2, energy = 0.0058803893136
10: h + co -> hco, energy = -0.031154908152
11: h + c2h4 -> C2H5, energy = -0.06377592962880001
12: ch3 + c2h4 -> c3h7, energy = -0.0423260542464
13: hnc -> hcn, energy = -0.0239996376864
14: h + hcl -> H2 + cl, energy = -0.003027842736
15: oh + H2 -> H2O + h, energy = -0.0261191276016
16: ch3 + H2 -> CH4 + h, energy = -0.0049561004784
17: oh + CH4 -> H2O + ch3, energy = -0.0211630271232
18: oh + NH3 -> H2O + NH2, energy = -0.0164459668608
19: hcl + ch3 -> cl + CH4, energy = -0.0079839432144
20: oh + C2H6 -> H2O + C2H5, energy = -0.0268362482496
21: f + H2 -> hf + h, energy = -0.0513458383968
22: O + CH4 -> oh + ch3, energy = 0.008669191833600001
23: h + PH3 -> H2 + PH2, energy = -0.0346448953056
24: h + oh -> H2 + O, energy = -0.0036971553408
25: h + H2S -> H2 + HS, energy = -0.0211311550944
26: O + hcl -> oh + cl, energy = 0.0006693126047999999
27: NH2 + ch3 -> NH + CH4, energy = -0.020908050892799998
28: NH2 + C2H5 -> NH + C2H6, energy = -0.0152348297664
29: C2H6 + NH2 -> C2H5 + NH3, energy = -0.010390281388799999
30: NH2 + CH4 -> NH3 + ch3, energy = -0.0047170602624