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BH76 results

Density functional: DSD-BLYP

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 2.83 2.70 2.63
2 oh n2 n2ohts -1 -1 1 82.6 -1.07 -1.25 -1.45
3 h hf hfhts -1 -1 1 42.1 -0.99 -1.03 -1.04
4 hf h hfhts -1 -1 1 42.1 -0.99 -1.03 -1.04
5 h hcl hclhts -1 -1 1 17.8 0.10 0.08 -0.05
6 hcl h hclhts -1 -1 1 17.8 0.10 0.08 -0.05
7 h ch3f hfch3ts -1 -1 1 30.5 -0.45 -0.64 -0.56
8 hf ch3 hfch3ts -1 -1 1 56.9 -0.88 -1.25 -1.10
9 h f2 hf2ts -1 -1 1 1.5 7.33 7.27 7.25
10 hf f hf2ts -1 -1 1 104.8 9.05 9.00 8.96
11 ch3 clf ch3fclts -1 -1 1 7.1 0.64 0.18 0.30
12 ch3f cl ch3fclts -1 -1 1 59.8 1.63 1.35 1.24
13 f- ch3f fch3fts -1 -1 1 -0.6 -3.35 -3.73 -3.56
14 ch3f f- fch3fts -1 -1 1 -0.6 -3.35 -3.73 -3.56
15 fch3fcomp fch3fts -1 1 13.4 -1.90 -1.82 -1.92
16 fch3fcomp fch3fts -1 1 13.4 -1.90 -1.82 -1.92
17 cl- ch3cl clch3clts -1 -1 1 2.5 -1.36 -1.97 -2.02
18 ch3cl cl- clch3clts -1 -1 1 2.5 -1.36 -1.97 -2.02
19 clch3clcomp clch3clts -1 1 13.5 -1.49 -1.53 -1.70
20 clch3clcomp clch3clts -1 1 13.5 -1.49 -1.53 -1.70
21 f- ch3cl fch3clts -1 -1 1 -12.3 -3.67 -4.16 -3.88
22 cl- ch3f fch3clts -1 -1 1 19.8 -0.22 -0.75 -0.96
23 fch3clcomp1 fch3clts -1 1 3.5 -1.85 -1.84 -1.85
24 fch3clcomp2 fch3clts -1 1 29.6 -0.42 -0.42 -0.73
25 oh- ch3f hoch3fts -1 -1 1 -2.7 -4.35 -4.83 -4.72
26 ch3oh f- hoch3fts -1 -1 1 17.6 -3.37 -3.79 -3.59
27 hoch3fcomp2 hoch3fts -1 1 11.0 -2.84 -2.89 -2.95
28 hoch3fcomp1 hoch3fts -1 1 47.7 -0.47 -0.67 -0.49
29 h n2 hn2ts -1 -1 1 14.6 1.08 1.04 0.93
30 hn2 hn2ts -1 1 10.9 -0.05 -0.09 -0.10
31 h co hcots -1 -1 1 3.2 -0.14 -0.30 -0.33
32 hco hcots -1 1 22.8 0.81 0.70 0.71
33 h c2h4 c2h5ts -1 -1 1 2.0 1.47 1.23 1.20
34 c2h5 c2h5ts -1 1 42.0 1.75 1.60 1.59
35 ch3 c2h4 c3h7ts -1 -1 1 6.4 2.45 1.74 1.59
36 c3h7 c3h7ts -1 1 33.0 1.44 1.32 1.38
37 hcn hcnts -1 1 48.1 1.51 1.54 1.51
38 hnc hcnts -1 1 33.0 0.86 0.88 0.90
39 h h cl RKT01 -1 -1 1 6.1 -1.14 -1.22 -1.29
40 H2 cl RKT01 -1 -1 1 8.0 -0.58 -0.65 -0.83
41 oh H2 RKT02 -1 -1 1 5.2 0.07 -0.06 -0.07
42 H2O h RKT02 -1 -1 1 21.6 -0.05 -0.17 -0.15
43 ch3 H2 RKT03 -1 -1 1 11.9 -0.32 -0.51 -0.58
44 CH4 h RKT03 -1 -1 1 15.0 -0.44 -0.62 -0.63
45 oh CH4 RKT04 -1 -1 1 6.3 -0.03 -0.32 -0.35
46 H2O ch3 RKT04 -1 -1 1 19.5 0.07 -0.23 -0.28
47 h H2 RKT06 -1 -1 1 9.7 -0.74 -0.76 -0.86
48 h H2 RKT06 -1 -1 1 9.7 -0.74 -0.76 -0.86
49 oh NH3 RKT07 -1 -1 1 3.4 -0.01 -0.34 -0.30
50 H2O NH2 RKT07 -1 -1 1 13.7 -0.29 -0.62 -0.61
51 hcl ch3 RKT08 -1 -1 1 1.8 -0.16 -0.54 -0.71
52 cl CH4 RKT08 -1 -1 1 6.8 0.29 -0.08 -0.31
53 oh C2H6 RKT09 -1 -1 1 3.5 0.43 0.07 0.03
54 H2O C2H5 RKT09 -1 -1 1 20.4 0.34 -0.16 -0.14
55 f H2 RKT10 -1 -1 1 1.6 -0.04 -0.16 -0.11
56 hf h RKT10 -1 -1 1 33.8 -0.45 -0.57 -0.52
57 O CH4 RKT11 -1 -1 1 14.4 -0.50 -0.72 -0.74
58 oh ch3 RKT11 -1 -1 1 8.9 0.03 -0.19 -0.25
59 h PH3 RKT12 -1 -1 1 2.9 -0.09 -0.21 -0.37
60 H2 PH2 RKT12 -1 -1 1 24.7 -0.06 -0.21 -0.51
61 h oh RKT14 -1 -1 1 10.9 -0.22 -0.30 -0.31
62 H2 O RKT14 -1 -1 1 13.2 -0.54 -0.62 -0.66
63 h H2S RKT16 -1 -1 1 3.9 -0.24 -0.40 -0.50
64 H2 HS RKT16 -1 -1 1 17.2 0.26 0.09 -0.16
65 O hcl RKT17 -1 -1 1 10.4 0.50 0.44 0.21
66 oh cl RKT17 -1 -1 1 9.9 1.49 1.43 1.12
67 NH2 ch3 RKT18 -1 -1 1 8.9 0.50 0.19 0.09
68 NH CH4 RKT18 -1 -1 1 22.0 -0.43 -0.73 -0.82
69 NH2 C2H5 RKT19 -1 -1 1 9.8 0.87 0.38 0.33
70 NH C2H6 RKT19 -1 -1 1 19.4 -0.06 -0.43 -0.55
71 C2H6 NH2 RKT20 -1 -1 1 11.3 0.34 -0.10 -0.19
72 C2H5 NH3 RKT20 -1 -1 1 17.8 0.63 0.06 0.05
73 NH2 CH4 RKT21 -1 -1 1 13.9 -0.04 -0.40 -0.47
74 NH3 ch3 RKT21 -1 -1 1 16.9 0.23 -0.12 -0.20
75 C5H8 RKT22 -1 1 39.7 -1.06 -1.10 -1.50
76 C5H8 RKT22 -1 1 39.7 -1.06 -1.10 -1.50
MD -0.11 -0.32 -0.38
MAD 1.14 1.19 1.22
RMSD 1.90 1.95 1.94