back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to BH76 main page   back to M08HX main page

BH76 results

Density functional: M08HX

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)
1 h n2o n2ohts -1 -1 1 17.7 0.13 0.13
2 oh n2 n2ohts -1 -1 1 82.6 0.22 0.21
3 h hf hfhts -1 -1 1 42.1 -2.37 -2.37
4 hf h hfhts -1 -1 1 42.1 -2.37 -2.37
5 h hcl hclhts -1 -1 1 17.8 0.99 0.99
6 hcl h hclhts -1 -1 1 17.8 0.99 0.99
7 h ch3f hfch3ts -1 -1 1 30.5 -1.46 -1.46
8 hf ch3 hfch3ts -1 -1 1 56.9 -1.76 -1.77
9 h f2 hf2ts -1 -1 1 1.5 0.76 0.75
10 hf f hf2ts -1 -1 1 104.8 3.36 3.35
11 ch3 clf ch3fclts -1 -1 1 7.1 -0.33 -0.36
12 ch3f cl ch3fclts -1 -1 1 59.8 -3.25 -3.28
13 f- ch3f fch3fts -1 -1 1 -0.6 -1.97 -1.97
14 ch3f f- fch3fts -1 -1 1 -0.6 -1.97 -1.97
15 fch3fcomp fch3fts -1 1 13.4 0.67 0.67
16 fch3fcomp fch3fts -1 1 13.4 0.67 0.67
17 cl- ch3cl clch3clts -1 -1 1 2.5 0.89 0.89
18 ch3cl cl- clch3clts -1 -1 1 2.5 0.89 0.89
19 clch3clcomp clch3clts -1 1 13.5 1.56 1.57
20 clch3clcomp clch3clts -1 1 13.5 1.56 1.57
21 f- ch3cl fch3clts -1 -1 1 -12.3 -1.88 -1.89
22 cl- ch3f fch3clts -1 -1 1 19.8 0.25 0.25
23 fch3clcomp1 fch3clts -1 1 3.5 0.60 0.60
24 fch3clcomp2 fch3clts -1 1 29.6 1.18 1.18
25 oh- ch3f hoch3fts -1 -1 1 -2.7 -3.47 -3.49
26 ch3oh f- hoch3fts -1 -1 1 17.6 -0.65 -0.67
27 hoch3fcomp2 hoch3fts -1 1 11.0 -0.46 -0.46
28 hoch3fcomp1 hoch3fts -1 1 47.7 2.67 2.67
29 h n2 hn2ts -1 -1 1 14.6 -0.80 -0.80
30 hn2 hn2ts -1 1 10.9 0.63 0.63
31 h co hcots -1 -1 1 3.2 -0.01 -0.01
32 hco hcots -1 1 22.8 -0.62 -0.62
33 h c2h4 c2h5ts -1 -1 1 2.0 0.15 0.15
34 c2h5 c2h5ts -1 1 42.0 2.26 2.26
35 ch3 c2h4 c3h7ts -1 -1 1 6.4 -0.14 -0.17
36 c3h7 c3h7ts -1 1 33.0 1.17 1.16
37 hcn hcnts -1 1 48.1 -1.72 -1.72
38 hnc hcnts -1 1 33.0 1.65 1.65
39 h h cl RKT01 -1 -1 1 6.1 -0.76 -0.76
40 H2 cl RKT01 -1 -1 1 8.0 -1.72 -1.72
41 oh H2 RKT02 -1 -1 1 5.2 -0.76 -0.76
42 H2O h RKT02 -1 -1 1 21.6 -0.06 -0.06
43 ch3 H2 RKT03 -1 -1 1 11.9 -1.57 -1.58
44 CH4 h RKT03 -1 -1 1 15.0 -1.01 -1.01
45 oh CH4 RKT04 -1 -1 1 6.3 -0.02 -0.03
46 H2O ch3 RKT04 -1 -1 1 19.5 0.21 0.20
47 h H2 RKT06 -1 -1 1 9.7 -1.65 -1.65
48 h H2 RKT06 -1 -1 1 9.7 -1.65 -1.65
49 oh NH3 RKT07 -1 -1 1 3.4 1.21 1.21
50 H2O NH2 RKT07 -1 -1 1 13.7 -0.25 -0.25
51 hcl ch3 RKT08 -1 -1 1 1.8 0.13 0.13
52 cl CH4 RKT08 -1 -1 1 6.8 -0.26 -0.27
53 oh C2H6 RKT09 -1 -1 1 3.5 0.26 0.22
54 H2O C2H5 RKT09 -1 -1 1 20.4 0.65 0.60
55 f H2 RKT10 -1 -1 1 1.6 -0.01 -0.01
56 hf h RKT10 -1 -1 1 33.8 -0.42 -0.42
57 O CH4 RKT11 -1 -1 1 14.4 -0.90 -0.90
58 oh ch3 RKT11 -1 -1 1 8.9 -0.35 -0.36
59 h PH3 RKT12 -1 -1 1 2.9 -0.01 -0.01
60 H2 PH2 RKT12 -1 -1 1 24.7 -0.81 -0.81
61 h oh RKT14 -1 -1 1 10.9 -1.00 -1.00
62 H2 O RKT14 -1 -1 1 13.2 -2.01 -2.01
63 h H2S RKT16 -1 -1 1 3.9 0.21 0.21
64 H2 HS RKT16 -1 -1 1 17.2 -0.98 -0.98
65 O hcl RKT17 -1 -1 1 10.4 -0.31 -0.31
66 oh cl RKT17 -1 -1 1 9.9 -0.16 -0.16
67 NH2 ch3 RKT18 -1 -1 1 8.9 0.50 0.49
68 NH CH4 RKT18 -1 -1 1 22.0 0.37 0.36
69 NH2 C2H5 RKT19 -1 -1 1 9.8 1.09 1.05
70 NH C2H6 RKT19 -1 -1 1 19.4 0.61 0.57
71 C2H6 NH2 RKT20 -1 -1 1 11.3 -0.05 -0.11
72 C2H5 NH3 RKT20 -1 -1 1 17.8 1.89 1.84
73 NH2 CH4 RKT21 -1 -1 1 13.9 -0.28 -0.30
74 NH3 ch3 RKT21 -1 -1 1 16.9 1.31 1.30
75 C5H8 RKT22 -1 1 39.7 -0.55 -0.52
76 C5H8 RKT22 -1 1 39.7 -0.55 -0.52
MD -0.15 -0.16
MAD 0.99 0.99
RMSD 1.29 1.29