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BH76 results

Density functional: ωB97X-V

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. ωB97X-V
1 h n2o n2ohts -1 -1 1 17.7 -0.29
2 oh n2 n2ohts -1 -1 1 82.6 -2.59
3 h hf hfhts -1 -1 1 42.1 -0.72
4 hf h hfhts -1 -1 1 42.1 -0.72
5 h hcl hclhts -1 -1 1 17.8 1.31
6 hcl h hclhts -1 -1 1 17.8 1.31
7 h ch3f hfch3ts -1 -1 1 30.5 0.86
8 hf ch3 hfch3ts -1 -1 1 56.9 -2.84
9 h f2 hf2ts -1 -1 1 1.5 -0.89
10 hf f hf2ts -1 -1 1 104.8 -3.30
11 ch3 clf ch3fclts -1 -1 1 7.1 -0.96
12 ch3f cl ch3fclts -1 -1 1 59.8 -0.59
13 f- ch3f fch3fts -1 -1 1 -0.6 -3.08
14 ch3f f- fch3fts -1 -1 1 -0.6 -3.08
15 fch3fcomp fch3fts -1 1 13.4 -1.14
16 fch3fcomp fch3fts -1 1 13.4 -1.14
17 cl- ch3cl clch3clts -1 -1 1 2.5 0.80
18 ch3cl cl- clch3clts -1 -1 1 2.5 0.80
19 clch3clcomp clch3clts -1 1 13.5 0.94
20 clch3clcomp clch3clts -1 1 13.5 0.94
21 f- ch3cl fch3clts -1 -1 1 -12.3 -2.89
22 cl- ch3f fch3clts -1 -1 1 19.8 1.28
23 fch3clcomp1 fch3clts -1 1 3.5 -0.73
24 fch3clcomp2 fch3clts -1 1 29.6 1.47
25 oh- ch3f hoch3fts -1 -1 1 -2.7 -3.44
26 ch3oh f- hoch3fts -1 -1 1 17.6 -1.83
27 hoch3fcomp2 hoch3fts -1 1 11.0 -1.57
28 hoch3fcomp1 hoch3fts -1 1 47.7 1.58
29 h n2 hn2ts -1 -1 1 14.6 -1.89
30 hn2 hn2ts -1 1 10.9 2.11
31 h co hcots -1 -1 1 3.2 -0.21
32 hco hcots -1 1 22.8 1.96
33 h c2h4 c2h5ts -1 -1 1 2.0 0.62
34 c2h5 c2h5ts -1 1 42.0 3.07
35 ch3 c2h4 c3h7ts -1 -1 1 6.4 -0.97
36 c3h7 c3h7ts -1 1 33.0 2.39
37 hcn hcnts -1 1 48.1 -2.25
38 hnc hcnts -1 1 33.0 -0.13
39 h h cl RKT01 -1 -1 1 6.1 -1.58
40 H2 cl RKT01 -1 -1 1 8.0 -1.95
41 oh H2 RKT02 -1 -1 1 5.2 -1.99
42 H2O h RKT02 -1 -1 1 21.6 -3.23
43 ch3 H2 RKT03 -1 -1 1 11.9 -2.32
44 CH4 h RKT03 -1 -1 1 15.0 -0.81
45 oh CH4 RKT04 -1 -1 1 6.3 -1.85
46 H2O ch3 RKT04 -1 -1 1 19.5 -4.50
47 h H2 RKT06 -1 -1 1 9.7 -0.53
48 h H2 RKT06 -1 -1 1 9.7 -0.53
49 oh NH3 RKT07 -1 -1 1 3.4 -1.49
50 H2O NH2 RKT07 -1 -1 1 13.7 -2.96
51 hcl ch3 RKT08 -1 -1 1 1.8 -2.27
52 cl CH4 RKT08 -1 -1 1 6.8 -1.14
53 oh C2H6 RKT09 -1 -1 1 3.5 -1.81
54 H2O C2H5 RKT09 -1 -1 1 20.4 -3.93
55 f H2 RKT10 -1 -1 1 1.6 -3.99
56 hf h RKT10 -1 -1 1 33.8 -5.54
57 O CH4 RKT11 -1 -1 1 14.4 -3.95
58 oh ch3 RKT11 -1 -1 1 8.9 -3.78
59 h PH3 RKT12 -1 -1 1 2.9 0.49
60 H2 PH2 RKT12 -1 -1 1 24.7 -1.17
61 h oh RKT14 -1 -1 1 10.9 -2.09
62 H2 O RKT14 -1 -1 1 13.2 -3.66
63 h H2S RKT16 -1 -1 1 3.9 0.29
64 H2 HS RKT16 -1 -1 1 17.2 -0.49
65 O hcl RKT17 -1 -1 1 10.4 -3.26
66 oh cl RKT17 -1 -1 1 9.9 -1.96
67 NH2 ch3 RKT18 -1 -1 1 8.9 -2.24
68 NH CH4 RKT18 -1 -1 1 22.0 -2.49
69 NH2 C2H5 RKT19 -1 -1 1 9.8 -1.58
70 NH C2H6 RKT19 -1 -1 1 19.4 -2.56
71 C2H6 NH2 RKT20 -1 -1 1 11.3 -1.25
72 C2H5 NH3 RKT20 -1 -1 1 17.8 -1.81
73 NH2 CH4 RKT21 -1 -1 1 13.9 -1.27
74 NH3 ch3 RKT21 -1 -1 1 16.9 -2.55
75 C5H8 RKT22 -1 1 39.7 0.60
76 C5H8 RKT22 -1 1 39.7 0.60
MD -1.22
MAD 1.83
RMSD 2.16