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

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 -> 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