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BH76 results

Density functional: MPW2PLYP

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 -1.05 -1.19 -1.23
2 oh n2 n2ohts -1 -1 1 82.6 -3.90 -4.10 -4.21
3 h hf hfhts -1 -1 1 42.1 -4.19 -4.23 -4.24
4 hf h hfhts -1 -1 1 42.1 -4.19 -4.23 -4.24
5 h hcl hclhts -1 -1 1 17.8 -2.03 -2.05 -2.13
6 hcl h hclhts -1 -1 1 17.8 -2.03 -2.05 -2.13
7 h ch3f hfch3ts -1 -1 1 30.5 -3.27 -3.47 -3.38
8 hf ch3 hfch3ts -1 -1 1 56.9 -3.60 -4.00 -3.80
9 h f2 hf2ts -1 -1 1 1.5 -0.49 -0.54 -0.56
10 hf f hf2ts -1 -1 1 104.8 1.58 1.52 1.49
11 ch3 clf ch3fclts -1 -1 1 7.1 -3.13 -3.63 -3.46
12 ch3f cl ch3fclts -1 -1 1 59.8 -2.41 -2.72 -2.73
13 f- ch3f fch3fts -1 -1 1 -0.6 -4.65 -5.06 -4.83
14 ch3f f- fch3fts -1 -1 1 -0.6 -4.65 -5.06 -4.83
15 fch3fcomp fch3fts -1 1 13.4 -2.52 -2.43 -2.53
16 fch3fcomp fch3fts -1 1 13.4 -2.52 -2.43 -2.53
17 cl- ch3cl clch3clts -1 -1 1 2.5 -2.75 -3.40 -3.22
18 ch3cl cl- clch3clts -1 -1 1 2.5 -2.75 -3.40 -3.22
19 clch3clcomp clch3clts -1 1 13.5 -2.54 -2.57 -2.62
20 clch3clcomp clch3clts -1 1 13.5 -2.54 -2.57 -2.62
21 f- ch3cl fch3clts -1 -1 1 -12.3 -5.26 -5.78 -5.46
22 cl- ch3f fch3clts -1 -1 1 19.8 -1.13 -1.70 -1.60
23 fch3clcomp1 fch3clts -1 1 3.5 -2.58 -2.57 -2.59
24 fch3clcomp2 fch3clts -1 1 29.6 -1.02 -1.02 -1.14
25 oh- ch3f hoch3fts -1 -1 1 -2.7 -5.54 -6.06 -5.86
26 ch3oh f- hoch3fts -1 -1 1 17.6 -4.45 -4.91 -4.65
27 hoch3fcomp2 hoch3fts -1 1 11.0 -3.46 -3.51 -3.53
28 hoch3fcomp1 hoch3fts -1 1 47.7 -0.76 -0.97 -0.76
29 h n2 hn2ts -1 -1 1 14.6 -2.33 -2.38 -2.47
30 hn2 hn2ts -1 1 10.9 0.19 0.15 0.15
31 h co hcots -1 -1 1 3.2 -1.57 -1.74 -1.72
32 hco hcots -1 1 22.8 1.26 1.15 1.19
33 h c2h4 c2h5ts -1 -1 1 2.0 -0.42 -0.68 -0.67
34 c2h5 c2h5ts -1 1 42.0 1.07 0.92 0.94
35 ch3 c2h4 c3h7ts -1 -1 1 6.4 0.50 -0.28 -0.24
36 c3h7 c3h7ts -1 1 33.0 -0.27 -0.41 -0.35
37 hcn hcnts -1 1 48.1 0.62 0.66 0.63
38 hnc hcnts -1 1 33.0 0.78 0.80 0.80
39 h h cl RKT01 -1 -1 1 6.1 -3.33 -3.40 -3.43
40 H2 cl RKT01 -1 -1 1 8.0 -2.03 -2.10 -2.20
41 oh H2 RKT02 -1 -1 1 5.2 -1.83 -1.96 -1.95
42 H2O h RKT02 -1 -1 1 21.6 -3.34 -3.47 -3.43
43 ch3 H2 RKT03 -1 -1 1 11.9 -1.71 -1.91 -1.95
44 CH4 h RKT03 -1 -1 1 15.0 -2.31 -2.51 -2.49
45 oh CH4 RKT04 -1 -1 1 6.3 -1.61 -1.92 -1.89
46 H2O ch3 RKT04 -1 -1 1 19.5 -2.41 -2.74 -2.73
47 h H2 RKT06 -1 -1 1 9.7 -2.60 -2.62 -2.72
48 h H2 RKT06 -1 -1 1 9.7 -2.60 -2.62 -2.72
49 oh NH3 RKT07 -1 -1 1 3.4 -2.14 -2.48 -2.39
50 H2O NH2 RKT07 -1 -1 1 13.7 -2.85 -3.21 -3.14
51 hcl ch3 RKT08 -1 -1 1 1.8 -1.50 -1.92 -1.93
52 cl CH4 RKT08 -1 -1 1 6.8 -0.81 -1.21 -1.24
53 oh C2H6 RKT09 -1 -1 1 3.5 -1.39 -1.79 -1.77
54 H2O C2H5 RKT09 -1 -1 1 20.4 -2.03 -2.57 -2.49
55 f H2 RKT10 -1 -1 1 1.6 -2.58 -2.71 -2.65
56 hf h RKT10 -1 -1 1 33.8 -4.40 -4.53 -4.46
57 O CH4 RKT11 -1 -1 1 14.4 -2.72 -2.96 -2.93
58 oh ch3 RKT11 -1 -1 1 8.9 -1.85 -2.09 -2.10
59 h PH3 RKT12 -1 -1 1 2.9 -1.52 -1.64 -1.74
60 H2 PH2 RKT12 -1 -1 1 24.7 -1.08 -1.25 -1.42
61 h oh RKT14 -1 -1 1 10.9 -2.75 -2.84 -2.84
62 H2 O RKT14 -1 -1 1 13.2 -2.92 -3.01 -3.02
63 h H2S RKT16 -1 -1 1 3.9 -1.80 -1.97 -2.00
64 H2 HS RKT16 -1 -1 1 17.2 -0.71 -0.88 -1.00
65 O hcl RKT17 -1 -1 1 10.4 -2.71 -2.77 -2.89
66 oh cl RKT17 -1 -1 1 9.9 -1.14 -1.21 -1.37
67 NH2 ch3 RKT18 -1 -1 1 8.9 -0.93 -1.26 -1.29
68 NH CH4 RKT18 -1 -1 1 22.0 -2.16 -2.48 -2.51
69 NH2 C2H5 RKT19 -1 -1 1 9.8 -0.30 -0.84 -0.82
70 NH C2H6 RKT19 -1 -1 1 19.4 -1.90 -2.30 -2.35
71 C2H6 NH2 RKT20 -1 -1 1 11.3 -0.90 -1.39 -1.42
72 C2H5 NH3 RKT20 -1 -1 1 17.8 -0.73 -1.35 -1.30
73 NH2 CH4 RKT21 -1 -1 1 13.9 -1.18 -1.57 -1.58
74 NH3 ch3 RKT21 -1 -1 1 16.9 -1.37 -1.76 -1.77
75 C5H8 RKT22 -1 1 39.7 -0.66 -0.70 -0.96
76 C5H8 RKT22 -1 1 39.7 -0.66 -0.70 -0.96
MD -1.97 -2.19 -2.19
MAD 2.12 2.33 2.32
RMSD 2.47 2.67 2.64