GMTKN30 BH76

References

GMTKN30: https://www.chemie.uni-bonn.de/grimme/de/software/gmtkn/gmtkn30

L. Goerigk, and S. Grimme in Phys. J. Chem. Theory Comput., 2011: https://doi.org/10.1021/ct100466k

Molecules

c3h7 PH2 C2H5 ch3cl f- hnc RKT22 RKT03 N2H2 RKT14 n2o f RKT21 fch3fcomp OH f2 clch3clcomp n2 CH2OH hcots hoch3fts NH2 HCl NH RKT18 hco CH3OH hf fch3fts C2H6 H2S hcnts hn2 CH3 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 clf2ts cl- HF RKT09 c3h7ts Cl c2h5 RKT10 hfhts fch3clcomp2 hn2ts hcl RKT20 oh ch3f fch3clcomp1 RKT11 hoch3fcomp1 oh- RKT19 RKT01 C5H8 hf2ts N2H H hcn clf fch3clts co F RKT08 hclhts RKT07 RKT13

Reactions

1: h + n2o -> n2ohts, energy = 0.028907930121600003

2: OH + n2 -> n2ohts, energy = 0.1326195118368

3: h + hf -> hfhts, energy = 0.0672181087392

4: hf + h -> hfhts, energy = 0.0672181087392

5: h + HCl -> hclhts, energy = 0.02868482592

6: HCl + h -> hclhts, energy = 0.02868482592

7: h + ch3f -> hfch3ts, energy = 0.0484136117472

8: hf + CH3 -> hfch3ts, energy = 0.0908671541088

9: h + f2 -> hf2ts, energy = 0.0036174752688000003

10: hf + f -> hf2ts, energy = 0.1692086008992

11: CH3 + clf -> ch3fclts, energy = 0.0118404586992

12: ch3f + cl -> ch3fclts, energy = 0.0958869986448

13: f- + ch3f -> fch3fts, energy = -0.0005418244896000001

14: ch3f + f- -> fch3fts, energy = -0.0005418244896000001

15: fch3fcomp -> fch3fts, energy = 0.0213223872672

16: fch3fcomp -> fch3fts, energy = 0.0213223872672

17: cl- + ch3cl -> clch3clts, energy = 0.004940164464

18: ch3cl + cl- -> clch3clts, energy = 0.004940164464

19: clch3clcomp -> clch3clts, energy = 0.0216889155984

20: clch3clcomp -> clch3clts, energy = 0.0216889155984

21: f- + ch3cl -> fch3clts, energy = -0.0199837620576

22: cl- + ch3f -> fch3clts, energy = 0.0320473249584

23: fch3clcomp1 -> fch3clts, energy = 0.0046055081616

24: fch3clcomp2 -> fch3clts, energy = 0.0472024746528

25: oh- + ch3f -> hoch3fts, energy = -0.0044302120031999995

26: CH3OH + f- -> hoch3fts, energy = 0.027617112955199998

27: hoch3fcomp2 -> hoch3fts, energy = 0.017465871782400003

28: hoch3fcomp1 -> hoch3fts, energy = 0.075217987968

29: h + n2 -> hn2ts, energy = 0.0234100051536

30: hn2 -> hn2ts, energy = 0.0170834074368

31: h + co -> hcots, energy = 0.0050517165648

32: hco -> hcots, energy = 0.0361428806592

33: h + c2h4 -> c2h5ts, energy = 0.0027409944768

34: C2H5 -> c2h5ts, energy = 0.06653286012

35: CH3 + c2h4 -> c3h7ts, energy = 0.010916169864

36: c3h7 -> c3h7ts, energy = 0.0525410394768

37: hcn -> hcnts, energy = 0.0767478453504

38: hnc -> hcnts, energy = 0.0527641436784

39: h + HCl -> RKT01, energy = 0.009083528208

40: H2 + cl -> RKT01, energy = 0.013864332528

41: OH + H2 -> RKT02, energy = 0.008127367344

42: H2O + h -> RKT02, energy = 0.033784350528

43: CH3 + H2 -> RKT03, energy = 0.019282577424

44: CH4 + h -> RKT03, energy = 0.024382102032000003

45: OH + CH4 -> RKT04, energy = 0.010677129648

46: H2O + CH3 -> RKT04, energy = 0.031234588224000003

47: h + H2 -> RKT06, energy = 0.015298573824

48: h + H2 -> RKT06, energy = 0.015298573824

49: OH + NH3 -> RKT07, energy = 0.005099524608

50: H2O + NH2 -> RKT07, energy = 0.020238738287999998

51: HCl + CH3 -> RKT08, energy = 0.002709122448

52: cl + CH4 -> RKT08, energy = 0.012589451376

53: OH + C2H6 -> RKT09, energy = 0.005418244896

54: H2O + C2H5 -> RKT09, energy = 0.031712668656

55: f + H2 -> RKT10, energy = 0.002868482592

56: hf + h -> RKT10, energy = 0.053226288095999996

57: O + CH4 -> RKT11, energy = 0.021832339728

58: OH + CH3 -> RKT11, energy = 0.012908171664

59: h + PH3 -> RKT12, energy = 0.004940164464

60: H2 + PH2 -> RKT12, energy = 0.036971553408

61: h + OH -> RKT14, energy = 0.017051535407999998

62: H2 + O -> RKT14, energy = 0.020876178864

63: h + H2S -> RKT16, energy = 0.00557760504

64: H2 + HS -> RKT16, energy = 0.027569304912000003

65: O + HCl -> RKT17, energy = 0.015617294112000002

66: OH + cl -> RKT17, energy = 0.016573454976

67: NH2 + CH3 -> RKT18, energy = 0.01274881152

68: NH + CH4 -> RKT18, energy = 0.035696672256

69: NH2 + C2H5 -> RKT19, energy = 0.0119520108

70: NH + C2H6 -> RKT19, energy = 0.029162906352

71: C2H6 + NH2 -> RKT20, energy = 0.016573454976

72: C2H5 + NH3 -> RKT20, energy = 0.027728665056

73: NH2 + CH4 -> RKT21, energy = 0.02310722088

74: NH3 + CH3 -> RKT21, energy = 0.028366105632

75: C5H8 -> RKT22, energy = 0.061194295296

76: C5H8 -> RKT22, energy = 0.061194295296