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BH76 results

Density functional: SOGGA11X

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(BJ)
1 h n2o n2ohts -1 -1 1 17.7 0.04 -0.37
2 oh n2 n2ohts -1 -1 1 82.6 -2.42 -3.20
3 h hf hfhts -1 -1 1 42.1 -0.80 -0.91
4 hf h hfhts -1 -1 1 42.1 -0.80 -0.91
5 h hcl hclhts -1 -1 1 17.8 -0.08 -0.37
6 hcl h hclhts -1 -1 1 17.8 -0.08 -0.37
7 h ch3f hfch3ts -1 -1 1 30.5 0.66 0.43
8 hf ch3 hfch3ts -1 -1 1 56.9 -3.37 -3.83
9 h f2 hf2ts -1 -1 1 1.5 -2.03 -2.18
10 hf f hf2ts -1 -1 1 104.8 0.24 0.04
11 ch3 clf ch3fclts -1 -1 1 7.1 -2.82 -3.57
12 ch3f cl ch3fclts -1 -1 1 59.8 -0.37 -1.20
13 f- ch3f fch3fts -1 -1 1 -0.6 -0.93 -1.36
14 ch3f f- fch3fts -1 -1 1 -0.6 -0.93 -1.36
15 fch3fcomp fch3fts -1 1 13.4 -0.04 -0.07
16 fch3fcomp fch3fts -1 1 13.4 -0.04 -0.07
17 cl- ch3cl clch3clts -1 -1 1 2.5 0.74 -0.64
18 ch3cl cl- clch3clts -1 -1 1 2.5 0.74 -0.64
19 clch3clcomp clch3clts -1 1 13.5 -0.01 -0.35
20 clch3clcomp clch3clts -1 1 13.5 -0.01 -0.35
21 f- ch3cl fch3clts -1 -1 1 -12.3 -2.34 -2.80
22 cl- ch3f fch3clts -1 -1 1 19.8 2.61 1.18
23 fch3clcomp1 fch3clts -1 1 3.5 -0.85 -0.87
24 fch3clcomp2 fch3clts -1 1 29.6 1.67 1.18
25 oh- ch3f hoch3fts -1 -1 1 -2.7 -1.15 -1.91
26 ch3oh f- hoch3fts -1 -1 1 17.6 0.22 -0.24
27 hoch3fcomp2 hoch3fts -1 1 11.0 -0.34 -0.53
28 hoch3fcomp1 hoch3fts -1 1 47.7 2.18 2.17
29 h n2 hn2ts -1 -1 1 14.6 -2.03 -2.36
30 hn2 hn2ts -1 1 10.9 1.41 1.31
31 h co hcots -1 -1 1 3.2 -0.77 -1.15
32 hco hcots -1 1 22.8 0.85 0.65
33 h c2h4 c2h5ts -1 -1 1 2.0 -0.11 -0.68
34 c2h5 c2h5ts -1 1 42.0 1.25 0.92
35 ch3 c2h4 c3h7ts -1 -1 1 6.4 -0.51 -2.31
36 c3h7 c3h7ts -1 1 33.0 2.08 1.91
37 hcn hcnts -1 1 48.1 -2.09 -2.08
38 hnc hcnts -1 1 33.0 -0.09 -0.02
39 h h cl RKT01 -1 -1 1 6.1 -1.13 -1.41
40 H2 cl RKT01 -1 -1 1 8.0 -2.53 -3.03
41 oh H2 RKT02 -1 -1 1 5.2 -1.45 -1.73
42 H2O h RKT02 -1 -1 1 21.6 -2.42 -2.63
43 ch3 H2 RKT03 -1 -1 1 11.9 -3.19 -3.72
44 CH4 h RKT03 -1 -1 1 15.0 -0.06 -0.45
45 oh CH4 RKT04 -1 -1 1 6.3 -0.30 -0.96
46 H2O ch3 RKT04 -1 -1 1 19.5 -4.30 -5.03
47 h H2 RKT06 -1 -1 1 9.7 -1.15 -1.38
48 h H2 RKT06 -1 -1 1 9.7 -1.15 -1.38
49 oh NH3 RKT07 -1 -1 1 3.4 -0.32 -0.92
50 H2O NH2 RKT07 -1 -1 1 13.7 -2.19 -2.84
51 hcl ch3 RKT08 -1 -1 1 1.8 -2.39 -3.56
52 cl CH4 RKT08 -1 -1 1 6.8 -0.67 -1.90
53 oh C2H6 RKT09 -1 -1 1 3.5 -0.24 -1.10
54 H2O C2H5 RKT09 -1 -1 1 20.4 -3.49 -4.51
55 f H2 RKT10 -1 -1 1 1.6 -2.98 -3.13
56 hf h RKT10 -1 -1 1 33.8 -5.34 -5.48
57 O CH4 RKT11 -1 -1 1 14.4 -2.12 -2.62
58 oh ch3 RKT11 -1 -1 1 8.9 -3.45 -4.04
59 h PH3 RKT12 -1 -1 1 2.9 -0.39 -0.97
60 H2 PH2 RKT12 -1 -1 1 24.7 -2.79 -3.70
61 h oh RKT14 -1 -1 1 10.9 -1.49 -1.68
62 H2 O RKT14 -1 -1 1 13.2 -3.19 -3.42
63 h H2S RKT16 -1 -1 1 3.9 -0.46 -0.99
64 H2 HS RKT16 -1 -1 1 17.2 -2.25 -3.07
65 O hcl RKT17 -1 -1 1 10.4 -2.42 -2.98
66 oh cl RKT17 -1 -1 1 9.9 -2.03 -2.75
67 NH2 ch3 RKT18 -1 -1 1 8.9 -2.08 -2.93
68 NH CH4 RKT18 -1 -1 1 22.0 -1.71 -2.53
69 NH2 C2H5 RKT19 -1 -1 1 9.8 -1.01 -2.17
70 NH C2H6 RKT19 -1 -1 1 19.4 -1.58 -2.63
71 C2H6 NH2 RKT20 -1 -1 1 11.3 -0.14 -1.29
72 C2H5 NH3 RKT20 -1 -1 1 17.8 -1.42 -2.68
73 NH2 CH4 RKT21 -1 -1 1 13.9 -0.35 -1.25
74 NH3 ch3 RKT21 -1 -1 1 16.9 -2.58 -3.50
75 C5H8 RKT22 -1 1 39.7 0.84 -0.03
76 C5H8 RKT22 -1 1 39.7 0.84 -0.03
MD -0.99 -1.54
MAD 1.42 1.80
RMSD 1.83 2.22