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BH76 results

Density functional: DSD-PBEB95

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 3.51 3.33
2 oh n2 n2ohts -1 -1 1 82.6 -1.15 -1.48
3 h hf hfhts -1 -1 1 42.1 0.96 0.91
4 hf h hfhts -1 -1 1 42.1 0.96 0.91
5 h hcl hclhts -1 -1 1 17.8 1.24 1.11
6 hcl h hclhts -1 -1 1 17.8 1.24 1.11
7 h ch3f hfch3ts -1 -1 1 30.5 1.95 1.85
8 hf ch3 hfch3ts -1 -1 1 56.9 -0.61 -0.81
9 h f2 hf2ts -1 -1 1 1.5 7.33 7.27
10 hf f hf2ts -1 -1 1 104.8 7.63 7.55
11 ch3 clf ch3fclts -1 -1 1 7.1 1.09 0.78
12 ch3f cl ch3fclts -1 -1 1 59.8 2.15 1.81
13 f- ch3f fch3fts -1 -1 1 -0.6 -2.25 -2.44
14 ch3f f- fch3fts -1 -1 1 -0.6 -2.25 -2.44
15 fch3fcomp fch3fts -1 1 13.4 -0.77 -0.79
16 fch3fcomp fch3fts -1 1 13.4 -0.77 -0.79
17 cl- ch3cl clch3clts -1 -1 1 2.5 -0.32 -0.87
18 ch3cl cl- clch3clts -1 -1 1 2.5 -0.32 -0.87
19 clch3clcomp clch3clts -1 1 13.5 -0.38 -0.53
20 clch3clcomp clch3clts -1 1 13.5 -0.38 -0.53
21 f- ch3cl fch3clts -1 -1 1 -12.3 -2.90 -3.10
22 cl- ch3f fch3clts -1 -1 1 19.8 1.05 0.45
23 fch3clcomp1 fch3clts -1 1 3.5 -1.09 -1.10
24 fch3clcomp2 fch3clts -1 1 29.6 1.02 0.79
25 oh- ch3f hoch3fts -1 -1 1 -2.7 -3.22 -3.55
26 ch3oh f- hoch3fts -1 -1 1 17.6 -2.11 -2.30
27 hoch3fcomp2 hoch3fts -1 1 11.0 -1.75 -1.84
28 hoch3fcomp1 hoch3fts -1 1 47.7 0.36 0.35
29 h n2 hn2ts -1 -1 1 14.6 1.55 1.41
30 hn2 hn2ts -1 1 10.9 0.39 0.34
31 h co hcots -1 -1 1 3.2 0.61 0.44
32 hco hcots -1 1 22.8 0.66 0.58
33 h c2h4 c2h5ts -1 -1 1 2.0 1.77 1.52
34 c2h5 c2h5ts -1 1 42.0 1.18 1.03
35 ch3 c2h4 c3h7ts -1 -1 1 6.4 1.67 0.92
36 c3h7 c3h7ts -1 1 33.0 1.86 1.80
37 hcn hcnts -1 1 48.1 0.45 0.45
38 hnc hcnts -1 1 33.0 0.43 0.47
39 h h cl RKT01 -1 -1 1 6.1 -0.02 -0.15
40 H2 cl RKT01 -1 -1 1 8.0 -0.70 -0.91
41 oh H2 RKT02 -1 -1 1 5.2 0.36 0.24
42 H2O h RKT02 -1 -1 1 21.6 0.60 0.50
43 ch3 H2 RKT03 -1 -1 1 11.9 -0.83 -1.06
44 CH4 h RKT03 -1 -1 1 15.0 0.70 0.53
45 oh CH4 RKT04 -1 -1 1 6.3 0.46 0.17
46 H2O ch3 RKT04 -1 -1 1 19.5 -0.73 -1.05
47 h H2 RKT06 -1 -1 1 9.7 0.51 0.41
48 h H2 RKT06 -1 -1 1 9.7 0.51 0.41
49 oh NH3 RKT07 -1 -1 1 3.4 0.86 0.60
50 H2O NH2 RKT07 -1 -1 1 13.7 -0.03 -0.31
51 hcl ch3 RKT08 -1 -1 1 1.8 -0.48 -0.94
52 cl CH4 RKT08 -1 -1 1 6.8 0.37 -0.13
53 oh C2H6 RKT09 -1 -1 1 3.5 0.86 0.50
54 H2O C2H5 RKT09 -1 -1 1 20.4 -0.35 -0.79
55 f H2 RKT10 -1 -1 1 1.6 0.06 -0.01
56 hf h RKT10 -1 -1 1 33.8 -0.51 -0.57
57 O CH4 RKT11 -1 -1 1 14.4 0.28 0.07
58 oh ch3 RKT11 -1 -1 1 8.9 -0.94 -1.19
59 h PH3 RKT12 -1 -1 1 2.9 0.78 0.54
60 H2 PH2 RKT12 -1 -1 1 24.7 -0.56 -0.94
61 h oh RKT14 -1 -1 1 10.9 0.38 0.29
62 H2 O RKT14 -1 -1 1 13.2 0.17 0.07
63 h H2S RKT16 -1 -1 1 3.9 0.78 0.57
64 H2 HS RKT16 -1 -1 1 17.2 -0.14 -0.49
65 O hcl RKT17 -1 -1 1 10.4 1.16 0.93
66 oh cl RKT17 -1 -1 1 9.9 0.78 0.48
67 NH2 ch3 RKT18 -1 -1 1 8.9 -0.35 -0.71
68 NH CH4 RKT18 -1 -1 1 22.0 0.14 -0.21
69 NH2 C2H5 RKT19 -1 -1 1 9.8 0.16 -0.33
70 NH C2H6 RKT19 -1 -1 1 19.4 0.48 0.03
71 C2H6 NH2 RKT20 -1 -1 1 11.3 0.48 -0.01
72 C2H5 NH3 RKT20 -1 -1 1 17.8 0.25 -0.29
73 NH2 CH4 RKT21 -1 -1 1 13.9 0.09 -0.29
74 NH3 ch3 RKT21 -1 -1 1 16.9 -0.31 -0.70
75 C5H8 RKT22 -1 1 39.7 0.13 -0.24
76 C5H8 RKT22 -1 1 39.7 0.13 -0.24
MD 0.35 0.11
MAD 1.04 1.03
RMSD 1.65 1.65