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BH76 results

Density functional: O3LYP

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 -7.59 -7.93 -8.04
2 oh n2 n2ohts -1 -1 1 82.6 -25.34 -25.83 -26.20
3 h hf hfhts -1 -1 1 42.1 -12.62 -12.71 -12.73
4 hf h hfhts -1 -1 1 42.1 -12.62 -12.71 -12.73
5 h hcl hclhts -1 -1 1 17.8 -8.36 -8.42 -8.68
6 hcl h hclhts -1 -1 1 17.8 -8.36 -8.42 -8.68
7 h ch3f hfch3ts -1 -1 1 30.5 -9.17 -9.67 -9.42
8 hf ch3 hfch3ts -1 -1 1 56.9 -10.87 -11.84 -11.37
9 h f2 hf2ts -1 -1 1 1.5 -9.73 -9.88 -9.89
10 hf f hf2ts -1 -1 1 104.8 -15.35 -15.51 -15.56
11 ch3 clf ch3fclts -1 -1 1 7.1 -8.45 -9.69 -9.32
12 ch3f cl ch3fclts -1 -1 1 59.8 -10.63 -11.41 -11.62
13 f- ch3f fch3fts -1 -1 1 -0.6 -5.14 -6.13 -5.61
14 ch3f f- fch3fts -1 -1 1 -0.6 -5.14 -6.13 -5.61
15 fch3fcomp fch3fts -1 1 13.4 -3.77 -3.55 -3.80
16 fch3fcomp fch3fts -1 1 13.4 -3.77 -3.55 -3.80
17 cl- ch3cl clch3clts -1 -1 1 2.5 -2.71 -4.30 -4.37
18 ch3cl cl- clch3clts -1 -1 1 2.5 -2.71 -4.30 -4.37
19 clch3clcomp clch3clts -1 1 13.5 -3.38 -3.46 -3.79
20 clch3clcomp clch3clts -1 1 13.5 -3.38 -3.46 -3.79
21 f- ch3cl fch3clts -1 -1 1 -12.3 -5.63 -6.91 -6.14
22 cl- ch3f fch3clts -1 -1 1 19.8 -1.79 -3.17 -3.49
23 fch3clcomp1 fch3clts -1 1 3.5 -3.01 -2.99 -3.03
24 fch3clcomp2 fch3clts -1 1 29.6 -2.85 -2.85 -3.41
25 oh- ch3f hoch3fts -1 -1 1 -2.7 -6.38 -7.63 -7.21
26 ch3oh f- hoch3fts -1 -1 1 17.6 -4.57 -5.67 -5.07
27 hoch3fcomp2 hoch3fts -1 1 11.0 -5.49 -5.60 -5.69
28 hoch3fcomp1 hoch3fts -1 1 47.7 1.26 0.77 1.24
29 h n2 hn2ts -1 -1 1 14.6 -10.11 -10.22 -10.45
30 hn2 hn2ts -1 1 10.9 0.24 0.15 0.12
31 h co hcots -1 -1 1 3.2 -5.62 -6.02 -6.03
32 hco hcots -1 1 22.8 3.41 3.13 3.19
33 h c2h4 c2h5ts -1 -1 1 2.0 -3.03 -3.68 -3.65
34 c2h5 c2h5ts -1 1 42.0 0.54 0.15 0.18
35 ch3 c2h4 c3h7ts -1 -1 1 6.4 -2.92 -4.84 -4.98
36 c3h7 c3h7ts -1 1 33.0 0.14 -0.20 -0.07
37 hcn hcnts -1 1 48.1 -1.88 -1.80 -1.88
38 hnc hcnts -1 1 33.0 -0.64 -0.57 -0.55
39 h h cl RKT01 -1 -1 1 6.1 -6.34 -6.52 -6.65
40 H2 cl RKT01 -1 -1 1 8.0 -8.43 -8.61 -8.99
41 oh H2 RKT02 -1 -1 1 5.2 -9.66 -9.98 -9.95
42 H2O h RKT02 -1 -1 1 21.6 -7.07 -7.38 -7.29
43 ch3 H2 RKT03 -1 -1 1 11.9 -7.24 -7.75 -7.81
44 CH4 h RKT03 -1 -1 1 15.0 -6.14 -6.62 -6.56
45 oh CH4 RKT04 -1 -1 1 6.3 -9.30 -10.09 -10.03
46 H2O ch3 RKT04 -1 -1 1 19.5 -7.70 -8.51 -8.50
47 h H2 RKT06 -1 -1 1 9.7 -7.40 -7.45 -7.64
48 h H2 RKT06 -1 -1 1 9.7 -7.40 -7.45 -7.64
49 oh NH3 RKT07 -1 -1 1 3.4 -11.58 -12.43 -12.23
50 H2O NH2 RKT07 -1 -1 1 13.7 -11.06 -11.92 -11.76
51 hcl ch3 RKT08 -1 -1 1 1.8 -5.81 -6.82 -7.19
52 cl CH4 RKT08 -1 -1 1 6.8 -6.81 -7.79 -8.29
53 oh C2H6 RKT09 -1 -1 1 3.5 -9.59 -10.60 -10.56
54 H2O C2H5 RKT09 -1 -1 1 20.4 -6.48 -7.82 -7.60
55 f H2 RKT10 -1 -1 1 1.6 -11.45 -11.76 -11.61
56 hf h RKT10 -1 -1 1 33.8 -7.27 -7.58 -7.41
57 O CH4 RKT11 -1 -1 1 14.4 -10.83 -11.41 -11.39
58 oh ch3 RKT11 -1 -1 1 8.9 -8.47 -9.07 -9.12
59 h PH3 RKT12 -1 -1 1 2.9 -5.34 -5.65 -6.00
60 H2 PH2 RKT12 -1 -1 1 24.7 -5.24 -5.65 -6.27
61 h oh RKT14 -1 -1 1 10.9 -8.51 -8.73 -8.72
62 H2 O RKT14 -1 -1 1 13.2 -11.88 -12.10 -12.13
63 h H2S RKT16 -1 -1 1 3.9 -5.68 -6.07 -6.27
64 H2 HS RKT16 -1 -1 1 17.2 -6.64 -7.07 -7.57
65 O hcl RKT17 -1 -1 1 10.4 -14.61 -14.76 -15.26
66 oh cl RKT17 -1 -1 1 9.9 -13.24 -13.40 -14.08
67 NH2 ch3 RKT18 -1 -1 1 8.9 -7.23 -8.04 -8.17
68 NH CH4 RKT18 -1 -1 1 22.0 -8.27 -9.06 -9.18
69 NH2 C2H5 RKT19 -1 -1 1 9.8 -5.83 -7.16 -7.13
70 NH C2H6 RKT19 -1 -1 1 19.4 -8.58 -9.59 -9.77
71 C2H6 NH2 RKT20 -1 -1 1 11.3 -7.86 -9.06 -9.15
72 C2H5 NH3 RKT20 -1 -1 1 17.8 -5.17 -6.69 -6.56
73 NH2 CH4 RKT21 -1 -1 1 13.9 -7.68 -8.64 -8.68
74 NH3 ch3 RKT21 -1 -1 1 16.9 -6.71 -7.68 -7.73
75 C5H8 RKT22 -1 1 39.7 -6.25 -6.38 -7.25
76 C5H8 RKT22 -1 1 39.7 -6.25 -6.38 -7.25
MD -6.90 -7.45 -7.52
MAD 7.05 7.57 7.65
RMSD 8.10 8.58 8.65