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BH76 results

Density functional: M052X

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 1.36 1.35
2 oh n2 n2ohts -1 -1 1 82.6 2.36 2.36
3 h hf hfhts -1 -1 1 42.1 0.08 0.08
4 hf h hfhts -1 -1 1 42.1 0.08 0.08
5 h hcl hclhts -1 -1 1 17.8 2.19 2.18
6 hcl h hclhts -1 -1 1 17.8 2.19 2.18
7 h ch3f hfch3ts -1 -1 1 30.5 1.03 1.00
8 hf ch3 hfch3ts -1 -1 1 56.9 -1.72 -1.76
9 h f2 hf2ts -1 -1 1 1.5 1.58 1.55
10 hf f hf2ts -1 -1 1 104.8 8.41 8.39
11 ch3 clf ch3fclts -1 -1 1 7.1 -2.41 -2.52
12 ch3f cl ch3fclts -1 -1 1 59.8 -0.73 -0.83
13 f- ch3f fch3fts -1 -1 1 -0.6 -2.95 -2.97
14 ch3f f- fch3fts -1 -1 1 -0.6 -2.95 -2.97
15 fch3fcomp fch3fts -1 1 13.4 -0.24 -0.23
16 fch3fcomp fch3fts -1 1 13.4 -0.24 -0.23
17 cl- ch3cl clch3clts -1 -1 1 2.5 -2.32 -2.36
18 ch3cl cl- clch3clts -1 -1 1 2.5 -2.32 -2.36
19 clch3clcomp clch3clts -1 1 13.5 -1.89 -1.87
20 clch3clcomp clch3clts -1 1 13.5 -1.89 -1.87
21 f- ch3cl fch3clts -1 -1 1 -12.3 -4.36 -4.39
22 cl- ch3f fch3clts -1 -1 1 19.8 0.64 0.60
23 fch3clcomp1 fch3clts -1 1 3.5 -1.60 -1.59
24 fch3clcomp2 fch3clts -1 1 29.6 1.24 1.25
25 oh- ch3f hoch3fts -1 -1 1 -2.7 -4.03 -4.08
26 ch3oh f- hoch3fts -1 -1 1 17.6 -3.04 -3.08
27 hoch3fcomp2 hoch3fts -1 1 11.0 -1.33 -1.30
28 hoch3fcomp1 hoch3fts -1 1 47.7 1.21 1.23
29 h n2 hn2ts -1 -1 1 14.6 0.12 0.12
30 hn2 hn2ts -1 1 10.9 1.94 1.94
31 h co hcots -1 -1 1 3.2 1.69 1.69
32 hco hcots -1 1 22.8 2.14 2.14
33 h c2h4 c2h5ts -1 -1 1 2.0 1.69 1.66
34 c2h5 c2h5ts -1 1 42.0 2.75 2.72
35 ch3 c2h4 c3h7ts -1 -1 1 6.4 -2.05 -2.19
36 c3h7 c3h7ts -1 1 33.0 -0.41 -0.45
37 hcn hcnts -1 1 48.1 -1.51 -1.51
38 hnc hcnts -1 1 33.0 0.41 0.41
39 h h cl RKT01 -1 -1 1 6.1 -1.12 -1.12
40 H2 cl RKT01 -1 -1 1 8.0 -1.89 -1.89
41 oh H2 RKT02 -1 -1 1 5.2 -0.64 -0.64
42 H2O h RKT02 -1 -1 1 21.6 0.22 0.22
43 ch3 H2 RKT03 -1 -1 1 11.9 -0.36 -0.38
44 CH4 h RKT03 -1 -1 1 15.0 1.10 1.08
45 oh CH4 RKT04 -1 -1 1 6.3 -1.45 -1.51
46 H2O ch3 RKT04 -1 -1 1 19.5 -1.96 -2.02
47 h H2 RKT06 -1 -1 1 9.7 2.78 2.78
48 h H2 RKT06 -1 -1 1 9.7 2.78 2.78
49 oh NH3 RKT07 -1 -1 1 3.4 -0.56 -0.58
50 H2O NH2 RKT07 -1 -1 1 13.7 -1.45 -1.47
51 hcl ch3 RKT08 -1 -1 1 1.8 -2.54 -2.57
52 cl CH4 RKT08 -1 -1 1 6.8 -1.85 -1.88
53 oh C2H6 RKT09 -1 -1 1 3.5 -1.15 -1.28
54 H2O C2H5 RKT09 -1 -1 1 20.4 -1.21 -1.35
55 f H2 RKT10 -1 -1 1 1.6 -1.24 -1.24
56 hf h RKT10 -1 -1 1 33.8 -0.46 -0.46
57 O CH4 RKT11 -1 -1 1 14.4 -3.09 -3.12
58 oh ch3 RKT11 -1 -1 1 8.9 -3.47 -3.50
59 h PH3 RKT12 -1 -1 1 2.9 1.41 1.39
60 H2 PH2 RKT12 -1 -1 1 24.7 0.92 0.90
61 h oh RKT14 -1 -1 1 10.9 -0.64 -0.64
62 H2 O RKT14 -1 -1 1 13.2 -1.63 -1.63
63 h H2S RKT16 -1 -1 1 3.9 1.59 1.58
64 H2 HS RKT16 -1 -1 1 17.2 0.84 0.83
65 O hcl RKT17 -1 -1 1 10.4 -2.85 -2.85
66 oh cl RKT17 -1 -1 1 9.9 -2.54 -2.54
67 NH2 ch3 RKT18 -1 -1 1 8.9 -1.76 -1.81
68 NH CH4 RKT18 -1 -1 1 22.0 -1.38 -1.43
69 NH2 C2H5 RKT19 -1 -1 1 9.8 -1.16 -1.27
70 NH C2H6 RKT19 -1 -1 1 19.4 -1.42 -1.52
71 C2H6 NH2 RKT20 -1 -1 1 11.3 -1.11 -1.26
72 C2H5 NH3 RKT20 -1 -1 1 17.8 -0.18 -0.34
73 NH2 CH4 RKT21 -1 -1 1 13.9 -1.12 -1.20
74 NH3 ch3 RKT21 -1 -1 1 16.9 -0.84 -0.91
75 C5H8 RKT22 -1 1 39.7 -0.52 -0.50
76 C5H8 RKT22 -1 1 39.7 -0.52 -0.50
MD -0.47 -0.49
MAD 1.64 1.66
RMSD 2.05 2.07