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BUT14DIOL results

Density functional: OPBE

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 B1 B2 -1 1 0.15 -0.04 -0.39 -0.40
2 B1 B3 -1 1 0.30 1.18 0.33 0.67
3 B1 B4 -1 1 1.31 0.71 -0.38 -0.05
4 B1 B5 -1 1 1.44 1.11 -0.26 0.05
5 B1 B6 -1 1 1.72 0.85 -0.68 -0.53
6 B1 B7 -1 1 2.07 -0.07 -1.05 -0.58
7 B1 B8 -1 1 1.77 -1.52 0.24 0.51
8 B1 B9 -1 1 2.25 -2.22 -0.90 -0.69
9 B1 B10 -1 1 2.03 -1.86 -0.34 -0.09
10 B1 B11 -1 1 2.10 -0.14 0.11 0.21
11 B1 B12 -1 1 2.00 0.24 0.76 0.88
12 B1 B13 -1 1 2.15 -1.88 -0.44 -0.18
13 B1 B14 -1 1 2.22 -2.19 -0.93 -0.70
14 B1 B15 -1 1 2.42 -0.55 -0.50 -0.41
15 B1 B16 -1 1 2.23 -2.32 -0.49 -0.27
16 B1 B17 -1 1 2.25 -1.76 -0.50 -0.23
17 B1 B18 -1 1 2.58 -2.71 -1.08 -0.90
18 B1 B19 -1 1 2.59 -2.16 -1.11 -0.86
19 B1 B20 -1 1 2.63 -2.06 -1.23 -0.97
20 B1 B21 -1 1 2.48 -2.33 -0.78 -0.55
21 B1 B22 -1 1 2.74 -2.76 -1.13 -0.95
22 B1 B23 -1 1 2.55 -2.40 -0.54 -0.33
23 B1 B24 -1 1 2.53 -1.73 0.06 0.32
24 B1 B25 -1 1 2.72 -3.21 -1.25 -1.09
25 B1 B26 -1 1 2.69 -2.56 -1.18 -0.97
26 B1 B27 -1 1 2.49 -2.70 -0.33 -0.12
27 B1 B28 -1 1 2.72 -1.89 -0.61 -0.37
28 B1 B29 -1 1 2.83 -2.13 -1.37 -1.13
29 B1 B30 -1 1 2.85 -2.16 -1.10 -0.86
30 B1 B31 -1 1 2.85 -2.16 -1.10 -0.86
31 B1 B32 -1 1 2.52 -2.19 -0.10 0.13
32 B1 B33 -1 1 2.63 -2.94 -0.78 -0.58
33 B1 B34 -1 1 3.10 -0.83 -0.97 -0.79
34 B1 B35 -1 1 2.72 -2.61 -1.25 -1.05
35 B1 B36 -1 1 2.83 -0.40 -0.42 -0.24
36 B1 B37 -1 1 2.79 -3.23 -1.28 -1.11
37 B1 B38 -1 1 2.79 -2.56 -0.70 -0.49
38 B1 B39 -1 1 3.06 -1.72 -0.90 -0.79
39 B1 B40 -1 1 3.10 -1.05 0.28 0.56
40 B1 B41 -1 1 3.30 -1.28 -0.30 -0.05
41 B1 B42 -1 1 3.15 -0.60 0.49 0.79
42 B1 B43 -1 1 3.29 -1.39 -0.30 -0.03
43 B1 B44 -1 1 3.59 -1.74 -0.84 -0.59
44 B1 B45 -1 1 3.18 -1.38 -0.48 -0.37
45 B1 B46 -1 1 3.18 -1.38 -0.48 -0.37
46 B1 B47 -1 1 3.37 -1.74 -1.27 -1.12
47 B1 B48 -1 1 3.45 -0.85 -1.45 -1.23
48 B1 B49 -1 1 3.33 -1.45 -0.81 -0.65
49 B1 B50 -1 1 3.33 -1.45 -0.81 -0.65
50 B1 B51 -1 1 3.37 -1.77 -1.02 -0.93
51 B1 B52 -1 1 3.61 -1.71 -0.93 -0.70
52 B1 B53 -1 1 3.42 -1.43 -0.18 0.09
53 B1 B54 -1 1 3.15 -1.04 0.14 0.27
54 B1 B55 -1 1 3.31 -2.21 -0.71 -0.59
55 B1 B56 -1 1 3.45 -2.49 -1.21 -1.11
56 B1 B57 -1 1 3.32 -1.98 -0.24 -0.09
57 B1 B58 -1 1 3.57 -2.51 -1.19 -1.08
58 B1 B59 -1 1 3.52 -0.94 -0.12 0.17
59 B1 B60 -1 1 3.50 -2.23 -0.71 -0.57
60 B1 B61 -1 1 3.65 -2.51 -1.16 -1.04
61 B1 B62 -1 1 3.78 -1.70 -1.25 -1.09
62 B1 B63 -1 1 4.15 -1.38 -0.70 -0.39
63 B1 B64 -1 1 4.31 -1.73 -1.23 -0.95
64 B1 B65 -1 1 4.70 -1.85 -1.29 -1.23
MD -1.59 -0.66 -0.46
MAD 1.72 0.74 0.60
RMSD 1.88 0.84 0.70