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BH76 results

Density functional: MN15L

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)
1 h n2o n2ohts -1 -1 1 17.7 0.28 0.28
2 oh n2 n2ohts -1 -1 1 82.6 -10.06 -10.06
3 h hf hfhts -1 -1 1 42.1 -1.85 -1.85
4 hf h hfhts -1 -1 1 42.1 -1.85 -1.85
5 h hcl hclhts -1 -1 1 17.8 -0.16 -0.16
6 hcl h hclhts -1 -1 1 17.8 -0.16 -0.16
7 h ch3f hfch3ts -1 -1 1 30.5 -0.77 -0.77
8 hf ch3 hfch3ts -1 -1 1 56.9 -2.71 -2.71
9 h f2 hf2ts -1 -1 1 1.5 -3.71 -3.71
10 hf f hf2ts -1 -1 1 104.8 -7.21 -7.21
11 ch3 clf ch3fclts -1 -1 1 7.1 -5.66 -5.66
12 ch3f cl ch3fclts -1 -1 1 59.8 -8.79 -8.79
13 f- ch3f fch3fts -1 -1 1 -0.6 -2.22 -2.22
14 ch3f f- fch3fts -1 -1 1 -0.6 -2.22 -2.22
15 fch3fcomp fch3fts -1 1 13.4 -0.33 -0.33
16 fch3fcomp fch3fts -1 1 13.4 -0.33 -0.33
17 cl- ch3cl clch3clts -1 -1 1 2.5 -1.54 -1.54
18 ch3cl cl- clch3clts -1 -1 1 2.5 -1.54 -1.54
19 clch3clcomp clch3clts -1 1 13.5 -0.64 -0.64
20 clch3clcomp clch3clts -1 1 13.5 -0.64 -0.64
21 f- ch3cl fch3clts -1 -1 1 -12.3 -5.82 -5.82
22 cl- ch3f fch3clts -1 -1 1 19.8 3.46 3.46
23 fch3clcomp1 fch3clts -1 1 3.5 -2.09 -2.09
24 fch3clcomp2 fch3clts -1 1 29.6 3.53 3.53
25 oh- ch3f hoch3fts -1 -1 1 -2.7 -1.98 -1.98
26 ch3oh f- hoch3fts -1 -1 1 17.6 -2.62 -2.62
27 hoch3fcomp2 hoch3fts -1 1 11.0 -0.34 -0.34
28 hoch3fcomp1 hoch3fts -1 1 47.7 -0.73 -0.73
29 h n2 hn2ts -1 -1 1 14.6 -2.56 -2.56
30 hn2 hn2ts -1 1 10.9 -1.10 -1.10
31 h co hcots -1 -1 1 3.2 0.00 0.00
32 hco hcots -1 1 22.8 -1.37 -1.37
33 h c2h4 c2h5ts -1 -1 1 2.0 0.41 0.41
34 c2h5 c2h5ts -1 1 42.0 1.75 1.75
35 ch3 c2h4 c3h7ts -1 -1 1 6.4 1.19 1.19
36 c3h7 c3h7ts -1 1 33.0 1.03 1.03
37 hcn hcnts -1 1 48.1 -4.25 -4.25
38 hnc hcnts -1 1 33.0 -0.79 -0.79
39 h h cl RKT01 -1 -1 1 6.1 1.25 1.25
40 H2 cl RKT01 -1 -1 1 8.0 0.50 0.50
41 oh H2 RKT02 -1 -1 1 5.2 2.12 2.12
42 H2O h RKT02 -1 -1 1 21.6 -2.24 -2.24
43 ch3 H2 RKT03 -1 -1 1 11.9 1.17 1.17
44 CH4 h RKT03 -1 -1 1 15.0 -1.74 -1.74
45 oh CH4 RKT04 -1 -1 1 6.3 1.29 1.29
46 H2O ch3 RKT04 -1 -1 1 19.5 -0.06 -0.06
47 h H2 RKT06 -1 -1 1 9.7 -1.56 -1.56
48 h H2 RKT06 -1 -1 1 9.7 -1.56 -1.56
49 oh NH3 RKT07 -1 -1 1 3.4 -0.74 -0.74
50 H2O NH2 RKT07 -1 -1 1 13.7 -1.08 -1.08
51 hcl ch3 RKT08 -1 -1 1 1.8 2.05 2.05
52 cl CH4 RKT08 -1 -1 1 6.8 -1.61 -1.61
53 oh C2H6 RKT09 -1 -1 1 3.5 0.72 0.72
54 H2O C2H5 RKT09 -1 -1 1 20.4 0.04 0.04
55 f H2 RKT10 -1 -1 1 1.6 -0.06 -0.06
56 hf h RKT10 -1 -1 1 33.8 -4.34 -4.34
57 O CH4 RKT11 -1 -1 1 14.4 -0.87 -0.87
58 oh ch3 RKT11 -1 -1 1 8.9 -0.46 -0.46
59 h PH3 RKT12 -1 -1 1 2.9 0.27 0.27
60 H2 PH2 RKT12 -1 -1 1 24.7 1.12 1.12
61 h oh RKT14 -1 -1 1 10.9 -3.03 -3.03
62 H2 O RKT14 -1 -1 1 13.2 -0.42 -0.42
63 h H2S RKT16 -1 -1 1 3.9 -0.02 -0.02
64 H2 HS RKT16 -1 -1 1 17.2 0.33 0.33
65 O hcl RKT17 -1 -1 1 10.4 -2.43 -2.43
66 oh cl RKT17 -1 -1 1 9.9 -5.68 -5.68
67 NH2 ch3 RKT18 -1 -1 1 8.9 0.32 0.32
68 NH CH4 RKT18 -1 -1 1 22.0 -0.94 -0.94
69 NH2 C2H5 RKT19 -1 -1 1 9.8 0.68 0.68
70 NH C2H6 RKT19 -1 -1 1 19.4 -1.45 -1.45
71 C2H6 NH2 RKT20 -1 -1 1 11.3 0.97 0.97
72 C2H5 NH3 RKT20 -1 -1 1 17.8 0.73 0.73
73 NH2 CH4 RKT21 -1 -1 1 13.9 1.43 1.43
74 NH3 ch3 RKT21 -1 -1 1 16.9 0.32 0.32
75 C5H8 RKT22 -1 1 39.7 -2.03 -2.03
76 C5H8 RKT22 -1 1 39.7 -2.03 -2.03
MD -1.10 -1.10
MAD 1.81 1.81
RMSD 2.64 2.64