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BH76 results

Density functional: ωB97X-D3

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. D3(0)
1 h n2o n2ohts -1 -1 1 17.7 0.83
2 oh n2 n2ohts -1 -1 1 82.6 -3.22
3 h hf hfhts -1 -1 1 42.1 0.80
4 hf h hfhts -1 -1 1 42.1 0.80
5 h hcl hclhts -1 -1 1 17.8 1.64
6 hcl h hclhts -1 -1 1 17.8 1.64
7 h ch3f hfch3ts -1 -1 1 30.5 0.86
8 hf ch3 hfch3ts -1 -1 1 56.9 -1.47
9 h f2 hf2ts -1 -1 1 1.5 -0.47
10 hf f hf2ts -1 -1 1 104.8 -1.34
11 ch3 clf ch3fclts -1 -1 1 7.1 -2.13
12 ch3f cl ch3fclts -1 -1 1 59.8 -2.09
13 f- ch3f fch3fts -1 -1 1 -0.6 -2.41
14 ch3f f- fch3fts -1 -1 1 -0.6 -2.41
15 fch3fcomp fch3fts -1 1 13.4 -0.87
16 fch3fcomp fch3fts -1 1 13.4 -0.87
17 cl- ch3cl clch3clts -1 -1 1 2.5 1.21
18 ch3cl cl- clch3clts -1 -1 1 2.5 1.21
19 clch3clcomp clch3clts -1 1 13.5 1.26
20 clch3clcomp clch3clts -1 1 13.5 1.26
21 f- ch3cl fch3clts -1 -1 1 -12.3 -2.68
22 cl- ch3f fch3clts -1 -1 1 19.8 1.86
23 fch3clcomp1 fch3clts -1 1 3.5 -0.60
24 fch3clcomp2 fch3clts -1 1 29.6 1.78
25 oh- ch3f hoch3fts -1 -1 1 -2.7 -2.57
26 ch3oh f- hoch3fts -1 -1 1 17.6 -1.04
27 hoch3fcomp2 hoch3fts -1 1 11.0 -1.08
28 hoch3fcomp1 hoch3fts -1 1 47.7 1.92
29 h n2 hn2ts -1 -1 1 14.6 -1.44
30 hn2 hn2ts -1 1 10.9 2.83
31 h co hcots -1 -1 1 3.2 0.49
32 hco hcots -1 1 22.8 3.35
33 h c2h4 c2h5ts -1 -1 1 2.0 1.44
34 c2h5 c2h5ts -1 1 42.0 4.12
35 ch3 c2h4 c3h7ts -1 -1 1 6.4 -1.22
36 c3h7 c3h7ts -1 1 33.0 1.51
37 hcn hcnts -1 1 48.1 -1.81
38 hnc hcnts -1 1 33.0 0.29
39 h h cl RKT01 -1 -1 1 6.1 -1.26
40 H2 cl RKT01 -1 -1 1 8.0 -2.32
41 oh H2 RKT02 -1 -1 1 5.2 -2.19
42 H2O h RKT02 -1 -1 1 21.6 -2.61
43 ch3 H2 RKT03 -1 -1 1 11.9 -2.27
44 CH4 h RKT03 -1 -1 1 15.0 -0.75
45 oh CH4 RKT04 -1 -1 1 6.3 -2.28
46 H2O ch3 RKT04 -1 -1 1 19.5 -4.12
47 h H2 RKT06 -1 -1 1 9.7 0.23
48 h H2 RKT06 -1 -1 1 9.7 0.23
49 oh NH3 RKT07 -1 -1 1 3.4 -2.01
50 H2O NH2 RKT07 -1 -1 1 13.7 -3.21
51 hcl ch3 RKT08 -1 -1 1 1.8 -2.64
52 cl CH4 RKT08 -1 -1 1 6.8 -2.19
53 oh C2H6 RKT09 -1 -1 1 3.5 -2.38
54 H2O C2H5 RKT09 -1 -1 1 20.4 -3.36
55 f H2 RKT10 -1 -1 1 1.6 -4.25
56 hf h RKT10 -1 -1 1 33.8 -5.17
57 O CH4 RKT11 -1 -1 1 14.4 -3.91
58 oh ch3 RKT11 -1 -1 1 8.9 -3.89
59 h PH3 RKT12 -1 -1 1 2.9 1.04
60 H2 PH2 RKT12 -1 -1 1 24.7 -0.38
61 h oh RKT14 -1 -1 1 10.9 -1.76
62 H2 O RKT14 -1 -1 1 13.2 -3.20
63 h H2S RKT16 -1 -1 1 3.9 0.81
64 H2 HS RKT16 -1 -1 1 17.2 0.02
65 O hcl RKT17 -1 -1 1 10.4 -3.33
66 oh cl RKT17 -1 -1 1 9.9 -2.85
67 NH2 ch3 RKT18 -1 -1 1 8.9 -2.58
68 NH CH4 RKT18 -1 -1 1 22.0 -2.63
69 NH2 C2H5 RKT19 -1 -1 1 9.8 -1.70
70 NH C2H6 RKT19 -1 -1 1 19.4 -2.80
71 C2H6 NH2 RKT20 -1 -1 1 11.3 -1.75
72 C2H5 NH3 RKT20 -1 -1 1 17.8 -1.43
73 NH2 CH4 RKT21 -1 -1 1 13.9 -1.64
74 NH3 ch3 RKT21 -1 -1 1 16.9 -2.38
75 C5H8 RKT22 -1 1 39.7 0.34
76 C5H8 RKT22 -1 1 39.7 0.34
MD -0.98
MAD 1.88
RMSD 2.18