back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to BH76 main page   back to B3LYP-NL main page

BH76 results

Density functional: B3LYP-NL

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. VV10
1 h n2o n2ohts -1 -1 1 17.7 -7.43
2 oh n2 n2ohts -1 -1 1 82.6 -12.60
3 h hf hfhts -1 -1 1 42.1 -11.11
4 hf h hfhts -1 -1 1 42.1 -11.11
5 h hcl hclhts -1 -1 1 17.8 -6.51
6 hcl h hclhts -1 -1 1 17.8 -6.51
7 h ch3f hfch3ts -1 -1 1 30.5 -9.37
8 hf ch3 hfch3ts -1 -1 1 56.9 -10.16
9 h f2 hf2ts -1 -1 1 1.5 -9.31
10 hf f hf2ts -1 -1 1 104.8 -11.60
11 ch3 clf ch3fclts -1 -1 1 7.1 -9.28
12 ch3f cl ch3fclts -1 -1 1 59.8 -10.83
13 f- ch3f fch3fts -1 -1 1 -0.6 -7.26
14 ch3f f- fch3fts -1 -1 1 -0.6 -7.26
15 fch3fcomp fch3fts -1 1 13.4 -4.49
16 fch3fcomp fch3fts -1 1 13.4 -4.49
17 cl- ch3cl clch3clts -1 -1 1 2.5 -6.07
18 ch3cl cl- clch3clts -1 -1 1 2.5 -6.07
19 clch3clcomp clch3clts -1 1 13.5 -5.30
20 clch3clcomp clch3clts -1 1 13.5 -5.30
21 f- ch3cl fch3clts -1 -1 1 -12.3 -8.12
22 cl- ch3f fch3clts -1 -1 1 19.8 -3.94
23 fch3clcomp1 fch3clts -1 1 3.5 -4.21
24 fch3clcomp2 fch3clts -1 1 29.6 -3.58
25 oh- ch3f hoch3fts -1 -1 1 -2.7 -8.18
26 ch3oh f- hoch3fts -1 -1 1 17.6 -7.09
27 hoch3fcomp2 hoch3fts -1 1 11.0 -5.63
28 hoch3fcomp1 hoch3fts -1 1 47.7 -2.06
29 h n2 hn2ts -1 -1 1 14.6 -8.12
30 hn2 hn2ts -1 1 10.9 -0.13
31 h co hcots -1 -1 1 3.2 -4.68
32 hco hcots -1 1 22.8 1.67
33 h c2h4 c2h5ts -1 -1 1 2.0 -3.19
34 c2h5 c2h5ts -1 1 42.0 -0.32
35 ch3 c2h4 c3h7ts -1 -1 1 6.4 -2.86
36 c3h7 c3h7ts -1 1 33.0 -2.75
37 hcn hcnts -1 1 48.1 -0.96
38 hnc hcnts -1 1 33.0 0.31
39 h h cl RKT01 -1 -1 1 6.1 -7.53
40 H2 cl RKT01 -1 -1 1 8.0 -4.86
41 oh H2 RKT02 -1 -1 1 5.2 -5.44
42 H2O h RKT02 -1 -1 1 21.6 -9.10
43 ch3 H2 RKT03 -1 -1 1 11.9 -4.16
44 CH4 h RKT03 -1 -1 1 15.0 -6.26
45 oh CH4 RKT04 -1 -1 1 6.3 -5.67
46 H2O ch3 RKT04 -1 -1 1 19.5 -7.13
47 h H2 RKT06 -1 -1 1 9.7 -5.96
48 h H2 RKT06 -1 -1 1 9.7 -5.96
49 oh NH3 RKT07 -1 -1 1 3.4 -7.43
50 H2O NH2 RKT07 -1 -1 1 13.7 -8.27
51 hcl ch3 RKT08 -1 -1 1 1.8 -4.77
52 cl CH4 RKT08 -1 -1 1 6.8 -4.21
53 oh C2H6 RKT09 -1 -1 1 3.5 -5.96
54 H2O C2H5 RKT09 -1 -1 1 20.4 -6.68
55 f H2 RKT10 -1 -1 1 1.6 -7.87
56 hf h RKT10 -1 -1 1 33.8 -11.06
57 O CH4 RKT11 -1 -1 1 14.4 -8.27
58 oh ch3 RKT11 -1 -1 1 8.9 -5.84
59 h PH3 RKT12 -1 -1 1 2.9 -4.66
60 H2 PH2 RKT12 -1 -1 1 24.7 -2.86
61 h oh RKT14 -1 -1 1 10.9 -7.58
62 H2 O RKT14 -1 -1 1 13.2 -7.81
63 h H2S RKT16 -1 -1 1 3.9 -5.15
64 H2 HS RKT16 -1 -1 1 17.2 -2.67
65 O hcl RKT17 -1 -1 1 10.4 -10.56
66 oh cl RKT17 -1 -1 1 9.9 -7.57
67 NH2 ch3 RKT18 -1 -1 1 8.9 -4.40
68 NH CH4 RKT18 -1 -1 1 22.0 -6.38
69 NH2 C2H5 RKT19 -1 -1 1 9.8 -3.57
70 NH C2H6 RKT19 -1 -1 1 19.4 -6.49
71 C2H6 NH2 RKT20 -1 -1 1 11.3 -4.59
72 C2H5 NH3 RKT20 -1 -1 1 17.8 -4.37
73 NH2 CH4 RKT21 -1 -1 1 13.9 -4.48
74 NH3 ch3 RKT21 -1 -1 1 16.9 -5.21
75 C5H8 RKT22 -1 1 39.7 -2.89
76 C5H8 RKT22 -1 1 39.7 -2.89
MD -5.95
MAD 6.01
RMSD 6.61