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BH76 results

Density functional: B97-2

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 0.75 0.30 -0.09
2 oh n2 n2ohts -1 -1 1 82.6 -10.08 -10.73 -11.81
3 h hf hfhts -1 -1 1 42.1 -0.58 -0.71 -0.82
4 hf h hfhts -1 -1 1 42.1 -0.58 -0.71 -0.82
5 h hcl hclhts -1 -1 1 17.8 0.47 0.40 -0.25
6 hcl h hclhts -1 -1 1 17.8 0.47 0.40 -0.25
7 h ch3f hfch3ts -1 -1 1 30.5 -0.65 -1.29 -1.04
8 hf ch3 hfch3ts -1 -1 1 56.9 -3.96 -5.24 -4.89
9 h f2 hf2ts -1 -1 1 1.5 -1.67 -1.83 -1.96
10 hf f hf2ts -1 -1 1 104.8 -4.09 -4.26 -4.50
11 ch3 clf ch3fclts -1 -1 1 7.1 -5.85 -7.41 -7.09
12 ch3f cl ch3fclts -1 -1 1 59.8 -6.10 -7.02 -7.66
13 f- ch3f fch3fts -1 -1 1 -0.6 -2.42 -3.74 -3.37
14 ch3f f- fch3fts -1 -1 1 -0.6 -2.42 -3.74 -3.37
15 fch3fcomp fch3fts -1 1 13.4 -2.31 -2.02 -2.47
16 fch3fcomp fch3fts -1 1 13.4 -2.31 -2.02 -2.47
17 cl- ch3cl clch3clts -1 -1 1 2.5 -1.52 -3.63 -4.30
18 ch3cl cl- clch3clts -1 -1 1 2.5 -1.52 -3.63 -4.30
19 clch3clcomp clch3clts -1 1 13.5 -2.69 -2.82 -3.86
20 clch3clcomp clch3clts -1 1 13.5 -2.69 -2.82 -3.86
21 f- ch3cl fch3clts -1 -1 1 -12.3 -3.76 -5.45 -4.53
22 cl- ch3f fch3clts -1 -1 1 19.8 0.73 -1.11 -2.76
23 fch3clcomp1 fch3clts -1 1 3.5 -2.61 -2.59 -2.58
24 fch3clcomp2 fch3clts -1 1 29.6 -0.78 -0.79 -2.76
25 oh- ch3f hoch3fts -1 -1 1 -2.7 -3.40 -5.06 -5.02
26 ch3oh f- hoch3fts -1 -1 1 17.6 -1.99 -3.44 -2.91
27 hoch3fcomp2 hoch3fts -1 1 11.0 -3.57 -3.76 -4.16
28 hoch3fcomp1 hoch3fts -1 1 47.7 0.53 -0.16 0.40
29 h n2 hn2ts -1 -1 1 14.6 -2.28 -2.43 -3.01
30 hn2 hn2ts -1 1 10.9 1.92 1.80 1.69
31 h co hcots -1 -1 1 3.2 0.83 0.28 -0.03
32 hco hcots -1 1 22.8 3.60 3.22 3.15
33 h c2h4 c2h5ts -1 -1 1 2.0 2.29 1.45 1.14
34 c2h5 c2h5ts -1 1 42.0 2.26 1.76 1.57
35 ch3 c2h4 c3h7ts -1 -1 1 6.4 -1.53 -3.98 -4.94
36 c3h7 c3h7ts -1 1 33.0 -1.25 -1.66 -1.30
37 hcn hcnts -1 1 48.1 -1.28 -1.17 -1.29
38 hnc hcnts -1 1 33.0 0.05 0.15 0.23
39 h h cl RKT01 -1 -1 1 6.1 -1.87 -2.11 -2.52
40 H2 cl RKT01 -1 -1 1 8.0 -3.88 -4.13 -5.10
41 oh H2 RKT02 -1 -1 1 5.2 -3.60 -4.03 -4.22
42 H2O h RKT02 -1 -1 1 21.6 -2.95 -3.37 -3.39
43 ch3 H2 RKT03 -1 -1 1 11.9 -3.48 -4.14 -4.58
44 CH4 h RKT03 -1 -1 1 15.0 -0.88 -1.51 -1.67
45 oh CH4 RKT04 -1 -1 1 6.3 -3.85 -4.84 -5.11
46 H2O ch3 RKT04 -1 -1 1 19.5 -5.69 -6.71 -7.10
47 h H2 RKT06 -1 -1 1 9.7 0.19 0.12 -0.31
48 h H2 RKT06 -1 -1 1 9.7 0.19 0.12 -0.31
49 oh NH3 RKT07 -1 -1 1 3.4 -5.08 -6.21 -6.30
50 H2O NH2 RKT07 -1 -1 1 13.7 -6.02 -7.16 -7.35
51 hcl ch3 RKT08 -1 -1 1 1.8 -3.83 -5.15 -6.02
52 cl CH4 RKT08 -1 -1 1 6.8 -3.24 -4.54 -5.69
53 oh C2H6 RKT09 -1 -1 1 3.5 -3.97 -5.17 -5.47
54 H2O C2H5 RKT09 -1 -1 1 20.4 -4.45 -6.11 -6.24
55 f H2 RKT10 -1 -1 1 1.6 -5.49 -5.91 -5.82
56 hf h RKT10 -1 -1 1 33.8 -4.83 -5.25 -5.12
57 O CH4 RKT11 -1 -1 1 14.4 -5.54 -6.28 -6.53
58 oh ch3 RKT11 -1 -1 1 8.9 -5.99 -6.77 -7.18
59 h PH3 RKT12 -1 -1 1 2.9 0.79 0.40 -0.35
60 H2 PH2 RKT12 -1 -1 1 24.7 -1.09 -1.63 -3.11
61 h oh RKT14 -1 -1 1 10.9 -2.77 -3.07 -3.20
62 H2 O RKT14 -1 -1 1 13.2 -4.82 -5.12 -5.36
63 h H2S RKT16 -1 -1 1 3.9 0.58 0.04 -0.53
64 H2 HS RKT16 -1 -1 1 17.2 -1.24 -1.82 -3.14
65 O hcl RKT17 -1 -1 1 10.4 -7.51 -7.73 -8.85
66 oh cl RKT17 -1 -1 1 9.9 -7.38 -7.60 -9.17
67 NH2 ch3 RKT18 -1 -1 1 8.9 -4.55 -5.60 -6.16
68 NH CH4 RKT18 -1 -1 1 22.0 -4.33 -5.35 -5.88
69 NH2 C2H5 RKT19 -1 -1 1 9.8 -3.07 -4.75 -5.08
70 NH C2H6 RKT19 -1 -1 1 19.4 -4.40 -5.64 -6.23
71 C2H6 NH2 RKT20 -1 -1 1 11.3 -3.21 -4.66 -5.15
72 C2H5 NH3 RKT20 -1 -1 1 17.8 -2.66 -4.54 -4.77
73 NH2 CH4 RKT21 -1 -1 1 13.9 -3.21 -4.42 -4.87
74 NH3 ch3 RKT21 -1 -1 1 16.9 -4.22 -5.44 -5.91
75 C5H8 RKT22 -1 1 39.7 -2.13 -2.30 -4.15
76 C5H8 RKT22 -1 1 39.7 -2.13 -2.30 -4.15
MD -2.52 -3.24 -3.66
MAD 2.93 3.51 3.88
RMSD 3.54 4.21 4.58