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BH76 results

Density functional: M062X

Reference values and deviations (result - reference) of the respective functional
w/o dispersion correction, D3(0) dispersion correction, and D3(BJ) dispersion correction in kcal/mol.

# Systems Stoichiometry Ref. without D3(0)
1 h n2o n2ohts -1 -1 1 17.7 -0.32 -0.32
2 oh n2 n2ohts -1 -1 1 82.6 -0.93 -0.93
3 h hf hfhts -1 -1 1 42.1 -2.54 -2.54
4 hf h hfhts -1 -1 1 42.1 -2.54 -2.54
5 h hcl hclhts -1 -1 1 17.8 0.44 0.44
6 hcl h hclhts -1 -1 1 17.8 0.44 0.44
7 h ch3f hfch3ts -1 -1 1 30.5 0.16 0.15
8 hf ch3 hfch3ts -1 -1 1 56.9 -2.77 -2.78
9 h f2 hf2ts -1 -1 1 1.5 0.60 0.59
10 hf f hf2ts -1 -1 1 104.8 3.01 3.01
11 ch3 clf ch3fclts -1 -1 1 7.1 -1.36 -1.39
12 ch3f cl ch3fclts -1 -1 1 59.8 -0.88 -0.91
13 f- ch3f fch3fts -1 -1 1 -0.6 -1.34 -1.34
14 ch3f f- fch3fts -1 -1 1 -0.6 -1.34 -1.34
15 fch3fcomp fch3fts -1 1 13.4 1.22 1.23
16 fch3fcomp fch3fts -1 1 13.4 1.22 1.23
17 cl- ch3cl clch3clts -1 -1 1 2.5 -0.71 -0.71
18 ch3cl cl- clch3clts -1 -1 1 2.5 -0.71 -0.71
19 clch3clcomp clch3clts -1 1 13.5 -0.03 -0.02
20 clch3clcomp clch3clts -1 1 13.5 -0.03 -0.02
21 f- ch3cl fch3clts -1 -1 1 -12.3 -3.23 -3.23
22 cl- ch3f fch3clts -1 -1 1 19.8 2.63 2.63
23 fch3clcomp1 fch3clts -1 1 3.5 -0.26 -0.26
24 fch3clcomp2 fch3clts -1 1 29.6 3.23 3.23
25 oh- ch3f hoch3fts -1 -1 1 -2.7 -2.45 -2.47
26 ch3oh f- hoch3fts -1 -1 1 17.6 -1.35 -1.37
27 hoch3fcomp2 hoch3fts -1 1 11.0 0.20 0.21
28 hoch3fcomp1 hoch3fts -1 1 47.7 3.35 3.35
29 h n2 hn2ts -1 -1 1 14.6 -0.82 -0.82
30 hn2 hn2ts -1 1 10.9 0.12 0.12
31 h co hcots -1 -1 1 3.2 0.28 0.28
32 hco hcots -1 1 22.8 -0.31 -0.31
33 h c2h4 c2h5ts -1 -1 1 2.0 0.80 0.79
34 c2h5 c2h5ts -1 1 42.0 1.51 1.50
35 ch3 c2h4 c3h7ts -1 -1 1 6.4 -0.26 -0.29
36 c3h7 c3h7ts -1 1 33.0 1.19 1.18
37 hcn hcnts -1 1 48.1 -2.06 -2.06
38 hnc hcnts -1 1 33.0 0.20 0.20
39 h h cl RKT01 -1 -1 1 6.1 -1.55 -1.55
40 H2 cl RKT01 -1 -1 1 8.0 -1.32 -1.32
41 oh H2 RKT02 -1 -1 1 5.2 -0.33 -0.33
42 H2O h RKT02 -1 -1 1 21.6 -0.48 -0.48
43 ch3 H2 RKT03 -1 -1 1 11.9 -0.09 -0.09
44 CH4 h RKT03 -1 -1 1 15.0 0.68 0.68
45 oh CH4 RKT04 -1 -1 1 6.3 -0.90 -0.91
46 H2O ch3 RKT04 -1 -1 1 19.5 -1.72 -1.73
47 h H2 RKT06 -1 -1 1 9.7 1.77 1.77
48 h H2 RKT06 -1 -1 1 9.7 1.77 1.77
49 oh NH3 RKT07 -1 -1 1 3.4 -0.64 -0.65
50 H2O NH2 RKT07 -1 -1 1 13.7 -1.66 -1.67
51 hcl ch3 RKT08 -1 -1 1 1.8 -1.37 -1.38
52 cl CH4 RKT08 -1 -1 1 6.8 -0.37 -0.38
53 oh C2H6 RKT09 -1 -1 1 3.5 -0.75 -0.79
54 H2O C2H5 RKT09 -1 -1 1 20.4 -1.21 -1.26
55 f H2 RKT10 -1 -1 1 1.6 -0.63 -0.64
56 hf h RKT10 -1 -1 1 33.8 -1.64 -1.64
57 O CH4 RKT11 -1 -1 1 14.4 -2.25 -2.25
58 oh ch3 RKT11 -1 -1 1 8.9 -2.30 -2.31
59 h PH3 RKT12 -1 -1 1 2.9 0.65 0.65
60 H2 PH2 RKT12 -1 -1 1 24.7 0.66 0.66
61 h oh RKT14 -1 -1 1 10.9 44.30 44.30
62 H2 O RKT14 -1 -1 1 13.2 43.69 43.69
63 h H2S RKT16 -1 -1 1 3.9 0.54 0.54
64 H2 HS RKT16 -1 -1 1 17.2 0.64 0.64
65 O hcl RKT17 -1 -1 1 10.4 -3.06 -3.06
66 oh cl RKT17 -1 -1 1 9.9 -2.11 -2.11
67 NH2 ch3 RKT18 -1 -1 1 8.9 -2.19 -2.20
68 NH CH4 RKT18 -1 -1 1 22.0 -1.13 -1.14
69 NH2 C2H5 RKT19 -1 -1 1 9.8 -1.69 -1.73
70 NH C2H6 RKT19 -1 -1 1 19.4 -1.18 -1.22
71 C2H6 NH2 RKT20 -1 -1 1 11.3 -1.16 -1.21
72 C2H5 NH3 RKT20 -1 -1 1 17.8 -0.50 -0.56
73 NH2 CH4 RKT21 -1 -1 1 13.9 -1.20 -1.22
74 NH3 ch3 RKT21 -1 -1 1 16.9 -1.10 -1.12
75 C5H8 RKT22 -1 1 39.7 -0.49 -0.47
76 C5H8 RKT22 -1 1 39.7 -0.49 -0.47
MD 0.70 0.70
MAD 2.33 2.34
RMSD 7.29 7.29