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BH76 results

Density functional: B97-1

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 -1.56 -1.86 -1.91
2 oh n2 n2ohts -1 -1 1 82.6 -9.90 -10.34 -10.57
3 h hf hfhts -1 -1 1 42.1 -2.83 -2.92 -2.93
4 hf h hfhts -1 -1 1 42.1 -2.83 -2.92 -2.93
5 h hcl hclhts -1 -1 1 17.8 -1.39 -1.44 -1.65
6 hcl h hclhts -1 -1 1 17.8 -1.39 -1.44 -1.65
7 h ch3f hfch3ts -1 -1 1 30.5 -2.73 -3.15 -2.92
8 hf ch3 hfch3ts -1 -1 1 56.9 -6.80 -7.64 -7.19
9 h f2 hf2ts -1 -1 1 1.5 -3.32 -3.43 -3.44
10 hf f hf2ts -1 -1 1 104.8 -7.78 -7.89 -7.95
11 ch3 clf ch3fclts -1 -1 1 7.1 -8.15 -9.17 -8.78
12 ch3f cl ch3fclts -1 -1 1 59.8 -8.89 -9.50 -9.61
13 f- ch3f fch3fts -1 -1 1 -0.6 -4.95 -5.83 -5.33
14 ch3f f- fch3fts -1 -1 1 -0.6 -4.95 -5.83 -5.33
15 fch3fcomp fch3fts -1 1 13.4 -3.29 -3.10 -3.32
16 fch3fcomp fch3fts -1 1 13.4 -3.29 -3.10 -3.32
17 cl- ch3cl clch3clts -1 -1 1 2.5 -4.28 -5.69 -5.49
18 ch3cl cl- clch3clts -1 -1 1 2.5 -4.28 -5.69 -5.49
19 clch3clcomp clch3clts -1 1 13.5 -4.06 -4.15 -4.39
20 clch3clcomp clch3clts -1 1 13.5 -4.06 -4.15 -4.39
21 f- ch3cl fch3clts -1 -1 1 -12.3 -6.45 -7.57 -6.83
22 cl- ch3f fch3clts -1 -1 1 19.8 -2.04 -3.26 -3.34
23 fch3clcomp1 fch3clts -1 1 3.5 -3.44 -3.43 -3.45
24 fch3clcomp2 fch3clts -1 1 29.6 -2.32 -2.33 -2.82
25 oh- ch3f hoch3fts -1 -1 1 -2.7 -5.92 -7.01 -6.57
26 ch3oh f- hoch3fts -1 -1 1 17.6 -4.63 -5.59 -5.02
27 hoch3fcomp2 hoch3fts -1 1 11.0 -4.51 -4.63 -4.67
28 hoch3fcomp1 hoch3fts -1 1 47.7 -0.95 -1.41 -0.96
29 h n2 hn2ts -1 -1 1 14.6 -3.25 -3.36 -3.53
30 hn2 hn2ts -1 1 10.9 1.40 1.32 1.32
31 h co hcots -1 -1 1 3.2 -0.14 -0.50 -0.46
32 hco hcots -1 1 22.8 2.44 2.19 2.27
33 h c2h4 c2h5ts -1 -1 1 2.0 1.28 0.72 0.80
34 c2h5 c2h5ts -1 1 42.0 1.25 0.91 0.96
35 ch3 c2h4 c3h7ts -1 -1 1 6.4 -2.82 -4.43 -4.37
36 c3h7 c3h7ts -1 1 33.0 -2.01 -2.28 -2.15
37 hcn hcnts -1 1 48.1 -1.97 -1.89 -1.96
38 hnc hcnts -1 1 33.0 -0.11 -0.04 -0.04
39 h h cl RKT01 -1 -1 1 6.1 -3.19 -3.36 -3.44
40 H2 cl RKT01 -1 -1 1 8.0 -5.00 -5.16 -5.43
41 oh H2 RKT02 -1 -1 1 5.2 -4.92 -5.21 -5.16
42 H2O h RKT02 -1 -1 1 21.6 -4.10 -4.38 -4.28
43 ch3 H2 RKT03 -1 -1 1 11.9 -4.67 -5.12 -5.12
44 CH4 h RKT03 -1 -1 1 15.0 -1.76 -2.18 -2.09
45 oh CH4 RKT04 -1 -1 1 6.3 -5.23 -5.89 -5.79
46 H2O ch3 RKT04 -1 -1 1 19.5 -7.22 -7.90 -7.84
47 h H2 RKT06 -1 -1 1 9.7 -0.75 -0.80 -0.94
48 h H2 RKT06 -1 -1 1 9.7 -0.75 -0.80 -0.94
49 oh NH3 RKT07 -1 -1 1 3.4 -6.80 -7.55 -7.31
50 H2O NH2 RKT07 -1 -1 1 13.7 -7.70 -8.46 -8.25
51 hcl ch3 RKT08 -1 -1 1 1.8 -5.56 -6.44 -6.56
52 cl CH4 RKT08 -1 -1 1 6.8 -4.45 -5.31 -5.53
53 oh C2H6 RKT09 -1 -1 1 3.5 -5.34 -6.13 -6.07
54 H2O C2H5 RKT09 -1 -1 1 20.4 -6.19 -7.27 -7.04
55 f H2 RKT10 -1 -1 1 1.6 -6.96 -7.24 -7.09
56 hf h RKT10 -1 -1 1 33.8 -6.22 -6.51 -6.34
57 O CH4 RKT11 -1 -1 1 14.4 -7.51 -8.00 -7.93
58 oh ch3 RKT11 -1 -1 1 8.9 -6.70 -7.21 -7.20
59 h PH3 RKT12 -1 -1 1 2.9 0.04 -0.22 -0.45
60 H2 PH2 RKT12 -1 -1 1 24.7 -2.48 -2.84 -3.28
61 h oh RKT14 -1 -1 1 10.9 -3.13 -3.33 -3.29
62 H2 O RKT14 -1 -1 1 13.2 -6.76 -6.96 -6.97
63 h H2S RKT16 -1 -1 1 3.9 -0.59 -0.94 -1.04
64 H2 HS RKT16 -1 -1 1 17.2 -2.47 -2.85 -3.19
65 O hcl RKT17 -1 -1 1 10.4 -10.07 -10.22 -10.57
66 oh cl RKT17 -1 -1 1 9.9 -8.15 -8.29 -8.80
67 NH2 ch3 RKT18 -1 -1 1 8.9 -5.54 -6.24 -6.26
68 NH CH4 RKT18 -1 -1 1 22.0 -6.14 -6.82 -6.84
69 NH2 C2H5 RKT19 -1 -1 1 9.8 -4.25 -5.36 -5.24
70 NH C2H6 RKT19 -1 -1 1 19.4 -6.20 -7.00 -7.08
71 C2H6 NH2 RKT20 -1 -1 1 11.3 -4.64 -5.58 -5.61
72 C2H5 NH3 RKT20 -1 -1 1 17.8 -4.49 -5.71 -5.54
73 NH2 CH4 RKT21 -1 -1 1 13.9 -4.65 -5.45 -5.41
74 NH3 ch3 RKT21 -1 -1 1 16.9 -5.84 -6.65 -6.62
75 C5H8 RKT22 -1 1 39.7 -2.75 -2.87 -3.51
76 C5H8 RKT22 -1 1 39.7 -2.75 -2.87 -3.51
MD -4.04 -4.51 -4.51
MAD 4.21 4.65 4.65
RMSD 4.83 5.32 5.30