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BH76 results

Density functional: LC-ωhPBE

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) D3(BJ)
1 h n2o n2ohts -1 -1 1 17.7 0.57 0.30 0.20
2 oh n2 n2ohts -1 -1 1 82.6 -4.57 -4.96 -5.22
3 h hf hfhts -1 -1 1 42.1 -0.56 -0.63 -0.66
4 hf h hfhts -1 -1 1 42.1 -0.56 -0.63 -0.66
5 h hcl hclhts -1 -1 1 17.8 0.81 0.77 0.58
6 hcl h hclhts -1 -1 1 17.8 0.81 0.77 0.58
7 h ch3f hfch3ts -1 -1 1 30.5 2.05 1.65 1.83
8 hf ch3 hfch3ts -1 -1 1 56.9 0.34 -0.44 -0.07
9 h f2 hf2ts -1 -1 1 1.5 -0.85 -0.97 -0.98
10 hf f hf2ts -1 -1 1 104.8 -3.40 -3.53 -3.58
11 ch3 clf ch3fclts -1 -1 1 7.1 3.31 2.34 2.64
12 ch3f cl ch3fclts -1 -1 1 59.8 3.02 2.43 2.33
13 f- ch3f fch3fts -1 -1 1 -0.6 -0.52 -1.32 -0.89
14 ch3f f- fch3fts -1 -1 1 -0.6 -0.52 -1.32 -0.89
15 fch3fcomp fch3fts -1 1 13.4 0.13 0.26 0.11
16 fch3fcomp fch3fts -1 1 13.4 0.13 0.26 0.11
17 cl- ch3cl clch3clts -1 -1 1 2.5 5.31 4.04 4.23
18 ch3cl cl- clch3clts -1 -1 1 2.5 5.31 4.04 4.23
19 clch3clcomp clch3clts -1 1 13.5 3.91 3.79 3.69
20 clch3clcomp clch3clts -1 1 13.5 3.91 3.79 3.69
21 f- ch3cl fch3clts -1 -1 1 -12.3 1.00 -0.02 0.59
22 cl- ch3f fch3clts -1 -1 1 19.8 3.56 2.45 2.47
23 fch3clcomp1 fch3clts -1 1 3.5 1.24 1.23 1.22
24 fch3clcomp2 fch3clts -1 1 29.6 2.58 2.52 2.27
25 oh- ch3f hoch3fts -1 -1 1 -2.7 -0.97 -1.98 -1.63
26 ch3oh f- hoch3fts -1 -1 1 17.6 2.08 1.19 1.68
27 hoch3fcomp2 hoch3fts -1 1 11.0 -0.45 -0.55 -0.60
28 hoch3fcomp1 hoch3fts -1 1 47.7 4.74 4.34 4.73
29 h n2 hn2ts -1 -1 1 14.6 -2.20 -2.29 -2.48
30 hn2 hn2ts -1 1 10.9 2.11 2.04 2.02
31 h co hcots -1 -1 1 3.2 -0.84 -1.14 -1.16
32 hco hcots -1 1 22.8 2.99 2.79 2.83
33 h c2h4 c2h5ts -1 -1 1 2.0 0.13 -0.39 -0.38
34 c2h5 c2h5ts -1 1 42.0 5.61 5.29 5.34
35 ch3 c2h4 c3h7ts -1 -1 1 6.4 0.97 -0.55 -0.56
36 c3h7 c3h7ts -1 1 33.0 6.00 5.72 5.86
37 hcn hcnts -1 1 48.1 -1.15 -1.08 -1.15
38 hnc hcnts -1 1 33.0 0.61 0.66 0.67
39 h h cl RKT01 -1 -1 1 6.1 -0.26 -0.41 -0.49
40 H2 cl RKT01 -1 -1 1 8.0 -1.32 -1.47 -1.71
41 oh H2 RKT02 -1 -1 1 5.2 -1.81 -2.07 -2.07
42 H2O h RKT02 -1 -1 1 21.6 -0.67 -0.92 -0.86
43 ch3 H2 RKT03 -1 -1 1 11.9 -1.42 -1.81 -1.90
44 CH4 h RKT03 -1 -1 1 15.0 -0.08 -0.45 -0.43
45 oh CH4 RKT04 -1 -1 1 6.3 -0.63 -1.25 -1.21
46 H2O ch3 RKT04 -1 -1 1 19.5 -0.72 -1.36 -1.36
47 h H2 RKT06 -1 -1 1 9.7 -1.59 -1.64 -1.81
48 h H2 RKT06 -1 -1 1 9.7 -1.59 -1.64 -1.81
49 oh NH3 RKT07 -1 -1 1 3.4 0.37 -0.28 -0.16
50 H2O NH2 RKT07 -1 -1 1 13.7 -0.35 -1.01 -0.92
51 hcl ch3 RKT08 -1 -1 1 1.8 0.26 -0.51 -0.68
52 cl CH4 RKT08 -1 -1 1 6.8 0.54 -0.21 -0.43
53 oh C2H6 RKT09 -1 -1 1 3.5 -0.32 -1.12 -1.08
54 H2O C2H5 RKT09 -1 -1 1 20.4 0.06 -1.01 -0.85
55 f H2 RKT10 -1 -1 1 1.6 -3.84 -4.09 -3.98
56 hf h RKT10 -1 -1 1 33.8 -1.88 -2.13 -2.00
57 O CH4 RKT11 -1 -1 1 14.4 -3.52 -3.97 -3.94
58 oh ch3 RKT11 -1 -1 1 8.9 -0.35 -0.82 -0.86
59 h PH3 RKT12 -1 -1 1 2.9 0.22 -0.03 -0.27
60 H2 PH2 RKT12 -1 -1 1 24.7 -0.94 -1.27 -1.67
61 h oh RKT14 -1 -1 1 10.9 -0.31 -0.49 -0.48
62 H2 O RKT14 -1 -1 1 13.2 -4.72 -4.90 -4.93
63 h H2S RKT16 -1 -1 1 3.9 0.09 -0.23 -0.34
64 H2 HS RKT16 -1 -1 1 17.2 -0.85 -1.20 -1.51
65 O hcl RKT17 -1 -1 1 10.4 -1.73 -1.86 -2.15
66 oh cl RKT17 -1 -1 1 9.9 1.72 1.59 1.17
67 NH2 ch3 RKT18 -1 -1 1 8.9 0.95 0.31 0.21
68 NH CH4 RKT18 -1 -1 1 22.0 -1.23 -1.85 -1.93
69 NH2 C2H5 RKT19 -1 -1 1 9.8 1.73 0.69 0.70
70 NH C2H6 RKT19 -1 -1 1 19.4 -1.12 -1.91 -2.03
71 C2H6 NH2 RKT20 -1 -1 1 11.3 0.63 -0.32 -0.39
72 C2H5 NH3 RKT20 -1 -1 1 17.8 1.82 0.62 0.70
73 NH2 CH4 RKT21 -1 -1 1 13.9 0.39 -0.36 -0.40
74 NH3 ch3 RKT21 -1 -1 1 16.9 0.92 0.16 0.11
75 C5H8 RKT22 -1 1 39.7 0.91 0.79 0.22
76 C5H8 RKT22 -1 1 39.7 0.91 0.79 0.22
MD 0.35 -0.09 -0.11
MAD 1.61 1.61 1.62
RMSD 2.22 2.12 2.16