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BH76 results

Density functional: XLYP

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 -9.06 -9.62 -9.92
2 oh n2 n2ohts -1 -1 1 82.6 -19.80 -20.61 -21.53
3 h hf hfhts -1 -1 1 42.1 -14.85 -15.03 -15.09
4 hf h hfhts -1 -1 1 42.1 -14.85 -15.03 -15.09
5 h hcl hclhts -1 -1 1 17.8 -7.66 -7.76 -8.35
6 hcl h hclhts -1 -1 1 17.8 -7.66 -7.76 -8.35
7 h ch3f hfch3ts -1 -1 1 30.5 -14.38 -15.04 -14.80
8 hf ch3 hfch3ts -1 -1 1 56.9 -14.39 -15.80 -15.33
9 h f2 hf2ts -1 -1 1 1.5 -12.89 -13.10 -13.19
10 hf f hf2ts -1 -1 1 104.8 -23.49 -23.71 -23.90
11 ch3 clf ch3fclts -1 -1 1 7.1 -13.57 -15.14 -14.89
12 ch3f cl ch3fclts -1 -1 1 59.8 -18.52 -19.34 -20.11
13 f- ch3f fch3fts -1 -1 1 -0.6 -10.33 -11.80 -11.28
14 ch3f f- fch3fts -1 -1 1 -0.6 -10.33 -11.80 -11.28
15 fch3fcomp fch3fts -1 1 13.4 -7.93 -7.78 -8.05
16 fch3fcomp fch3fts -1 1 13.4 -7.93 -7.78 -8.05
17 cl- ch3cl clch3clts -1 -1 1 2.5 -8.07 -10.23 -10.98
18 ch3cl cl- clch3clts -1 -1 1 2.5 -8.07 -10.23 -10.98
19 clch3clcomp clch3clts -1 1 13.5 -8.36 -8.68 -9.45
20 clch3clcomp clch3clts -1 1 13.5 -8.36 -8.68 -9.45
21 f- ch3cl fch3clts -1 -1 1 -12.3 -10.09 -11.90 -10.95
22 cl- ch3f fch3clts -1 -1 1 19.8 -7.69 -9.64 -11.07
23 fch3clcomp1 fch3clts -1 1 3.5 -6.03 -6.10 -6.03
24 fch3clcomp2 fch3clts -1 1 29.6 -8.48 -8.74 -10.18
25 oh- ch3f hoch3fts -1 -1 1 -2.7 -11.06 -13.02 -12.69
26 ch3oh f- hoch3fts -1 -1 1 17.6 -11.10 -12.74 -12.04
27 hoch3fcomp2 hoch3fts -1 1 11.0 -9.46 -9.84 -10.01
28 hoch3fcomp1 hoch3fts -1 1 47.7 -7.54 -8.36 -7.65
29 h n2 hn2ts -1 -1 1 14.6 -9.22 -9.44 -9.94
30 hn2 hn2ts -1 1 10.9 -2.43 -2.60 -2.66
31 h co hcots -1 -1 1 3.2 -5.12 -5.69 -5.97
32 hco hcots -1 1 22.8 0.28 -0.07 -0.16
33 h c2h4 c2h5ts -1 -1 1 2.0 -2.69 -3.77 -3.87
34 c2h5 c2h5ts -1 1 42.0 -3.81 -4.45 -4.50
35 ch3 c2h4 c3h7ts -1 -1 1 6.4 -1.62 -4.50 -5.18
36 c3h7 c3h7ts -1 1 33.0 -8.62 -9.06 -8.77
37 hcn hcnts -1 1 48.1 -1.06 -0.89 -1.06
38 hnc hcnts -1 1 33.0 -1.02 -0.89 -0.84
39 h h cl RKT01 -1 -1 1 6.1 -8.91 -9.20 -9.56
40 H2 cl RKT01 -1 -1 1 8.0 -5.07 -5.37 -6.26
41 oh H2 RKT02 -1 -1 1 5.2 -7.97 -8.51 -8.58
42 H2O h RKT02 -1 -1 1 21.6 -11.79 -12.33 -12.25
43 ch3 H2 RKT03 -1 -1 1 11.9 -4.29 -5.17 -5.41
44 CH4 h RKT03 -1 -1 1 15.0 -7.43 -8.25 -8.24
45 oh CH4 RKT04 -1 -1 1 6.3 -8.40 -9.57 -9.72
46 H2O ch3 RKT04 -1 -1 1 19.5 -8.98 -10.20 -10.45
47 h H2 RKT06 -1 -1 1 9.7 -6.54 -6.66 -7.04
48 h H2 RKT06 -1 -1 1 9.7 -6.54 -6.66 -7.04
49 oh NH3 RKT07 -1 -1 1 3.4 -12.12 -13.41 -13.38
50 H2O NH2 RKT07 -1 -1 1 13.7 -12.01 -13.32 -13.37
51 hcl ch3 RKT08 -1 -1 1 1.8 -4.93 -6.33 -7.26
52 cl CH4 RKT08 -1 -1 1 6.8 -4.24 -5.58 -6.79
53 oh C2H6 RKT09 -1 -1 1 3.5 -8.97 -10.36 -10.57
54 H2O C2H5 RKT09 -1 -1 1 20.4 -8.18 -10.12 -10.07
55 f H2 RKT10 -1 -1 1 1.6 -12.43 -12.90 -12.77
56 hf h RKT10 -1 -1 1 33.8 -14.27 -14.73 -14.56
57 O CH4 RKT11 -1 -1 1 14.4 -12.14 -13.00 -13.16
58 oh ch3 RKT11 -1 -1 1 8.9 -7.03 -7.95 -8.25
59 h PH3 RKT12 -1 -1 1 2.9 -5.37 -5.89 -6.56
60 H2 PH2 RKT12 -1 -1 1 24.7 -2.33 -3.07 -4.34
61 h oh RKT14 -1 -1 1 10.9 -9.47 -9.84 -9.89
62 H2 O RKT14 -1 -1 1 13.2 -11.34 -11.71 -11.87
63 h H2S RKT16 -1 -1 1 3.9 -5.99 -6.62 -7.12
64 H2 HS RKT16 -1 -1 1 17.2 -2.26 -2.97 -4.14
65 O hcl RKT17 -1 -1 1 10.4 -18.64 -18.89 -19.96
66 oh cl RKT17 -1 -1 1 9.9 -12.84 -13.09 -14.58
67 NH2 ch3 RKT18 -1 -1 1 8.9 -5.15 -6.43 -6.83
68 NH CH4 RKT18 -1 -1 1 22.0 -8.46 -9.70 -10.08
69 NH2 C2H5 RKT19 -1 -1 1 9.8 -3.66 -5.66 -5.80
70 NH C2H6 RKT19 -1 -1 1 19.4 -8.55 -10.00 -10.49
71 C2H6 NH2 RKT20 -1 -1 1 11.3 -5.73 -7.45 -7.80
72 C2H5 NH3 RKT20 -1 -1 1 17.8 -4.95 -7.20 -7.21
73 NH2 CH4 RKT21 -1 -1 1 13.9 -5.61 -7.07 -7.35
74 NH3 ch3 RKT21 -1 -1 1 16.9 -6.41 -7.90 -8.18
75 C5H8 RKT22 -1 1 39.7 -3.19 -3.63 -5.22
76 C5H8 RKT22 -1 1 39.7 -3.19 -3.63 -5.22
MD -8.46 -9.30 -9.62
MAD 8.46 9.30 9.62
RMSD 9.58 10.33 10.58