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BH76 results

Density functional: DSD-PBEP86

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 3.18 2.98
2 oh n2 n2ohts -1 -1 1 82.6 -1.71 -2.08
3 h hf hfhts -1 -1 1 42.1 -0.73 -0.79
4 hf h hfhts -1 -1 1 42.1 -0.73 -0.79
5 h hcl hclhts -1 -1 1 17.8 -0.29 -0.43
6 hcl h hclhts -1 -1 1 17.8 -0.29 -0.43
7 h ch3f hfch3ts -1 -1 1 30.5 0.08 -0.02
8 hf ch3 hfch3ts -1 -1 1 56.9 -0.32 -0.53
9 h f2 hf2ts -1 -1 1 1.5 8.91 8.84
10 hf f hf2ts -1 -1 1 104.8 9.89 9.80
11 ch3 clf ch3fclts -1 -1 1 7.1 1.96 1.67
12 ch3f cl ch3fclts -1 -1 1 59.8 2.42 2.10
13 f- ch3f fch3fts -1 -1 1 -0.6 -3.03 -3.24
14 ch3f f- fch3fts -1 -1 1 -0.6 -3.03 -3.24
15 fch3fcomp fch3fts -1 1 13.4 -1.52 -1.55
16 fch3fcomp fch3fts -1 1 13.4 -1.52 -1.55
17 cl- ch3cl clch3clts -1 -1 1 2.5 -1.09 -1.62
18 ch3cl cl- clch3clts -1 -1 1 2.5 -1.09 -1.62
19 clch3clcomp clch3clts -1 1 13.5 -0.97 -1.15
20 clch3clcomp clch3clts -1 1 13.5 -0.97 -1.15
21 f- ch3cl fch3clts -1 -1 1 -12.3 -3.52 -3.71
22 cl- ch3f fch3clts -1 -1 1 19.8 0.17 -0.47
23 fch3clcomp1 fch3clts -1 1 3.5 -1.55 -1.55
24 fch3clcomp2 fch3clts -1 1 29.6 0.16 -0.15
25 oh- ch3f hoch3fts -1 -1 1 -2.7 -4.05 -4.41
26 ch3oh f- hoch3fts -1 -1 1 17.6 -3.16 -3.37
27 hoch3fcomp2 hoch3fts -1 1 11.0 -2.47 -2.59
28 hoch3fcomp1 hoch3fts -1 1 47.7 0.22 0.20
29 h n2 hn2ts -1 -1 1 14.6 0.99 0.83
30 hn2 hn2ts -1 1 10.9 0.10 0.05
31 h co hcots -1 -1 1 3.2 -0.47 -0.66
32 hco hcots -1 1 22.8 0.92 0.82
33 h c2h4 c2h5ts -1 -1 1 2.0 1.37 1.10
34 c2h5 c2h5ts -1 1 42.0 2.78 2.63
35 ch3 c2h4 c3h7ts -1 -1 1 6.4 2.27 1.52
36 c3h7 c3h7ts -1 1 33.0 3.00 2.98
37 hcn hcnts -1 1 48.1 1.00 1.00
38 hnc hcnts -1 1 33.0 0.46 0.49
39 h h cl RKT01 -1 -1 1 6.1 -0.84 -0.98
40 H2 cl RKT01 -1 -1 1 8.0 -0.84 -1.08
41 oh H2 RKT02 -1 -1 1 5.2 0.11 -0.04
42 H2O h RKT02 -1 -1 1 21.6 0.11 0.00
43 ch3 H2 RKT03 -1 -1 1 11.9 -0.68 -0.94
44 CH4 h RKT03 -1 -1 1 15.0 -0.72 -0.91
45 oh CH4 RKT04 -1 -1 1 6.3 0.02 -0.27
46 H2O ch3 RKT04 -1 -1 1 19.5 0.16 -0.17
47 h H2 RKT06 -1 -1 1 9.7 -0.99 -1.12
48 h H2 RKT06 -1 -1 1 9.7 -0.99 -1.12
49 oh NH3 RKT07 -1 -1 1 3.4 0.31 0.03
50 H2O NH2 RKT07 -1 -1 1 13.7 0.02 -0.29
51 hcl ch3 RKT08 -1 -1 1 1.8 -0.33 -0.78
52 cl CH4 RKT08 -1 -1 1 6.8 -0.36 -0.85
53 oh C2H6 RKT09 -1 -1 1 3.5 0.55 0.19
54 H2O C2H5 RKT09 -1 -1 1 20.4 0.41 -0.02
55 f H2 RKT10 -1 -1 1 1.6 0.35 0.27
56 hf h RKT10 -1 -1 1 33.8 -0.20 -0.27
57 O CH4 RKT11 -1 -1 1 14.4 -0.41 -0.63
58 oh ch3 RKT11 -1 -1 1 8.9 0.01 -0.26
59 h PH3 RKT12 -1 -1 1 2.9 -0.43 -0.68
60 H2 PH2 RKT12 -1 -1 1 24.7 -0.54 -0.95
61 h oh RKT14 -1 -1 1 10.9 -0.15 -0.25
62 H2 O RKT14 -1 -1 1 13.2 -0.44 -0.56
63 h H2S RKT16 -1 -1 1 3.9 -0.49 -0.72
64 H2 HS RKT16 -1 -1 1 17.2 -0.43 -0.81
65 O hcl RKT17 -1 -1 1 10.4 0.90 0.65
66 oh cl RKT17 -1 -1 1 9.9 1.29 0.95
67 NH2 ch3 RKT18 -1 -1 1 8.9 0.22 -0.15
68 NH CH4 RKT18 -1 -1 1 22.0 -0.65 -1.01
69 NH2 C2H5 RKT19 -1 -1 1 9.8 0.51 0.03
70 NH C2H6 RKT19 -1 -1 1 19.4 -0.29 -0.71
71 C2H6 NH2 RKT20 -1 -1 1 11.3 0.07 -0.40
72 C2H5 NH3 RKT20 -1 -1 1 17.8 0.31 -0.20
73 NH2 CH4 RKT21 -1 -1 1 13.9 -0.34 -0.72
74 NH3 ch3 RKT21 -1 -1 1 16.9 -0.01 -0.41
75 C5H8 RKT22 -1 1 39.7 -1.46 -1.87
76 C5H8 RKT22 -1 1 39.7 -1.46 -1.87
MD 0.00 -0.25
MAD 1.20 1.28
RMSD 2.04 2.08