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BH76 results

Density functional: mPWPW91

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 -7.14 -7.51 -7.75
2 oh n2 n2ohts -1 -1 1 82.6 -27.24 -27.77 -28.34
3 h hf hfhts -1 -1 1 42.1 -13.04 -13.14 -13.21
4 hf h hfhts -1 -1 1 42.1 -13.04 -13.14 -13.21
5 h hcl hclhts -1 -1 1 17.8 -7.53 -7.59 -7.92
6 hcl h hclhts -1 -1 1 17.8 -7.53 -7.59 -7.92
7 h ch3f hfch3ts -1 -1 1 30.5 -11.42 -11.98 -11.75
8 hf ch3 hfch3ts -1 -1 1 56.9 -14.01 -15.07 -14.67
9 h f2 hf2ts -1 -1 1 1.5 -10.43 -10.59 -10.65
10 hf f hf2ts -1 -1 1 104.8 -23.31 -23.47 -23.59
11 ch3 clf ch3fclts -1 -1 1 7.1 -11.60 -12.96 -12.60
12 ch3f cl ch3fclts -1 -1 1 59.8 -17.47 -18.32 -18.50
13 f- ch3f fch3fts -1 -1 1 -0.6 -9.14 -10.22 -9.77
14 ch3f f- fch3fts -1 -1 1 -0.6 -9.14 -10.22 -9.77
15 fch3fcomp fch3fts -1 1 13.4 -7.27 -7.03 -7.32
16 fch3fcomp fch3fts -1 1 13.4 -7.27 -7.03 -7.32
17 cl- ch3cl clch3clts -1 -1 1 2.5 -6.83 -8.56 -8.55
18 ch3cl cl- clch3clts -1 -1 1 2.5 -6.83 -8.56 -8.55
19 clch3clcomp clch3clts -1 1 13.5 -7.09 -7.18 -7.51
20 clch3clcomp clch3clts -1 1 13.5 -7.09 -7.18 -7.51
21 f- ch3cl fch3clts -1 -1 1 -12.3 -8.97 -10.35 -9.63
22 cl- ch3f fch3clts -1 -1 1 19.8 -6.89 -8.39 -8.69
23 fch3clcomp1 fch3clts -1 1 3.5 -5.18 -5.16 -5.21
24 fch3clcomp2 fch3clts -1 1 29.6 -7.81 -7.81 -8.42
25 oh- ch3f hoch3fts -1 -1 1 -2.7 -10.22 -11.58 -11.31
26 ch3oh f- hoch3fts -1 -1 1 17.6 -9.50 -10.69 -10.15
27 hoch3fcomp2 hoch3fts -1 1 11.0 -9.21 -9.32 -9.52
28 hoch3fcomp1 hoch3fts -1 1 47.7 -4.39 -4.90 -4.42
29 h n2 hn2ts -1 -1 1 14.6 -9.04 -9.16 -9.53
30 hn2 hn2ts -1 1 10.9 -1.76 -1.86 -1.92
31 h co hcots -1 -1 1 3.2 -4.65 -5.09 -5.21
32 hco hcots -1 1 22.8 1.70 1.40 1.42
33 h c2h4 c2h5ts -1 -1 1 2.0 -1.89 -2.59 -2.73
34 c2h5 c2h5ts -1 1 42.0 -1.40 -1.83 -1.85
35 ch3 c2h4 c3h7ts -1 -1 1 6.4 -3.64 -5.73 -6.05
36 c3h7 c3h7ts -1 1 33.0 -3.91 -4.28 -4.09
37 hcn hcnts -1 1 48.1 -2.05 -1.96 -2.05
38 hnc hcnts -1 1 33.0 -1.94 -1.87 -1.84
39 h h cl RKT01 -1 -1 1 6.1 -5.87 -6.07 -6.27
40 H2 cl RKT01 -1 -1 1 8.0 -7.99 -8.19 -8.66
41 oh H2 RKT02 -1 -1 1 5.2 -9.83 -10.18 -10.28
42 H2O h RKT02 -1 -1 1 21.6 -8.33 -8.66 -8.66
43 ch3 H2 RKT03 -1 -1 1 11.9 -6.57 -7.11 -7.38
44 CH4 h RKT03 -1 -1 1 15.0 -5.74 -6.26 -6.34
45 oh CH4 RKT04 -1 -1 1 6.3 -10.29 -11.16 -11.23
46 H2O ch3 RKT04 -1 -1 1 19.5 -9.51 -10.40 -10.55
47 h H2 RKT06 -1 -1 1 9.7 -5.67 -5.73 -6.06
48 h H2 RKT06 -1 -1 1 9.7 -5.67 -5.73 -6.06
49 oh NH3 RKT07 -1 -1 1 3.4 -13.83 -14.75 -14.71
50 H2O NH2 RKT07 -1 -1 1 13.7 -13.36 -14.30 -14.32
51 hcl ch3 RKT08 -1 -1 1 1.8 -6.32 -7.42 -7.82
52 cl CH4 RKT08 -1 -1 1 6.8 -7.62 -8.69 -9.17
53 oh C2H6 RKT09 -1 -1 1 3.5 -10.78 -11.89 -11.96
54 H2O C2H5 RKT09 -1 -1 1 20.4 -8.51 -9.98 -9.95
55 f H2 RKT10 -1 -1 1 1.6 -12.73 -13.07 -12.97
56 hf h RKT10 -1 -1 1 33.8 -9.50 -9.84 -9.71
57 O CH4 RKT11 -1 -1 1 14.4 -13.21 -13.84 -13.90
58 oh ch3 RKT11 -1 -1 1 8.9 -8.26 -8.92 -9.11
59 h PH3 RKT12 -1 -1 1 2.9 -4.34 -4.68 -5.13
60 H2 PH2 RKT12 -1 -1 1 24.7 -5.00 -5.45 -6.21
61 h oh RKT14 -1 -1 1 10.9 -7.29 -7.53 -7.60
62 H2 O RKT14 -1 -1 1 13.2 -12.97 -13.20 -13.33
63 h H2S RKT16 -1 -1 1 3.9 -4.81 -5.24 -5.53
64 H2 HS RKT16 -1 -1 1 17.2 -6.15 -6.62 -7.26
65 O hcl RKT17 -1 -1 1 10.4 -19.06 -19.23 -19.78
66 oh cl RKT17 -1 -1 1 9.9 -15.41 -15.58 -16.33
67 NH2 ch3 RKT18 -1 -1 1 8.9 -7.04 -7.93 -8.24
68 NH CH4 RKT18 -1 -1 1 22.0 -9.99 -10.86 -11.13
69 NH2 C2H5 RKT19 -1 -1 1 9.8 -5.67 -7.12 -7.27
70 NH C2H6 RKT19 -1 -1 1 19.4 -10.30 -11.40 -11.71
71 C2H6 NH2 RKT20 -1 -1 1 11.3 -8.35 -9.67 -9.91
72 C2H5 NH3 RKT20 -1 -1 1 17.8 -6.45 -8.12 -8.18
73 NH2 CH4 RKT21 -1 -1 1 13.9 -8.12 -9.17 -9.39
74 NH3 ch3 RKT21 -1 -1 1 16.9 -7.91 -8.97 -9.20
75 C5H8 RKT22 -1 1 39.7 -7.68 -7.83 -8.86
76 C5H8 RKT22 -1 1 39.7 -7.68 -7.83 -8.86
MD -8.54 -9.14 -9.30
MAD 8.58 9.18 9.33
RMSD 9.68 10.24 10.38