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BUT14DIOL 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 B1 B2 -1 1 0.15 -0.36 -0.36
2 B1 B3 -1 1 0.30 -1.52 -1.52
3 B1 B4 -1 1 1.31 -1.37 -1.37
4 B1 B5 -1 1 1.44 -1.27 -1.27
5 B1 B6 -1 1 1.72 -1.41 -1.41
6 B1 B7 -1 1 2.07 -1.94 -1.94
7 B1 B8 -1 1 1.77 -0.86 -0.86
8 B1 B9 -1 1 2.25 -1.06 -1.06
9 B1 B10 -1 1 2.03 -0.97 -0.97
10 B1 B11 -1 1 2.10 -1.76 -1.76
11 B1 B12 -1 1 2.00 -1.72 -1.72
12 B1 B13 -1 1 2.15 -0.96 -0.96
13 B1 B14 -1 1 2.22 -0.98 -0.98
14 B1 B15 -1 1 2.42 -1.68 -1.68
15 B1 B16 -1 1 2.23 -0.73 -0.73
16 B1 B17 -1 1 2.25 -1.04 -1.04
17 B1 B18 -1 1 2.58 -0.86 -0.86
18 B1 B19 -1 1 2.59 -1.18 -1.18
19 B1 B20 -1 1 2.63 -1.24 -1.24
20 B1 B21 -1 1 2.48 -0.89 -0.89
21 B1 B22 -1 1 2.74 -0.92 -0.92
22 B1 B23 -1 1 2.55 -0.82 -0.82
23 B1 B24 -1 1 2.53 -0.96 -0.96
24 B1 B25 -1 1 2.72 -0.65 -0.65
25 B1 B26 -1 1 2.69 -0.94 -0.94
26 B1 B27 -1 1 2.49 -0.50 -0.50
27 B1 B28 -1 1 2.72 -1.12 -1.12
28 B1 B29 -1 1 2.83 -1.33 -1.33
29 B1 B30 -1 1 2.85 -1.15 -1.15
30 B1 B31 -1 1 2.85 -1.15 -1.15
31 B1 B32 -1 1 2.52 -0.72 -0.72
32 B1 B33 -1 1 2.63 -0.57 -0.57
33 B1 B34 -1 1 3.10 -1.69 -1.69
34 B1 B35 -1 1 2.72 -0.98 -0.98
35 B1 B36 -1 1 2.83 -1.94 -1.94
36 B1 B37 -1 1 2.79 -0.67 -0.67
37 B1 B38 -1 1 2.79 -0.86 -0.86
38 B1 B39 -1 1 3.06 -1.01 -1.01
39 B1 B40 -1 1 3.10 -0.82 -0.82
40 B1 B41 -1 1 3.30 -1.07 -1.07
41 B1 B42 -1 1 3.15 -0.76 -0.76
42 B1 B43 -1 1 3.29 -0.96 -0.96
43 B1 B44 -1 1 3.59 -0.89 -0.89
44 B1 B45 -1 1 3.18 -1.28 -1.28
45 B1 B46 -1 1 3.18 -1.28 -1.28
46 B1 B47 -1 1 3.37 -1.28 -1.28
47 B1 B48 -1 1 3.45 -2.12 -2.12
48 B1 B49 -1 1 3.33 -1.28 -1.28
49 B1 B50 -1 1 3.33 -1.28 -1.28
50 B1 B51 -1 1 3.37 -1.23 -1.23
51 B1 B52 -1 1 3.61 -1.19 -1.19
52 B1 B53 -1 1 3.42 -0.70 -0.70
53 B1 B54 -1 1 3.15 -1.27 -1.27
54 B1 B55 -1 1 3.31 -0.82 -0.82
55 B1 B56 -1 1 3.45 -0.89 -0.89
56 B1 B57 -1 1 3.32 -0.75 -0.75
57 B1 B58 -1 1 3.57 -0.85 -0.85
58 B1 B59 -1 1 3.52 -1.13 -1.13
59 B1 B60 -1 1 3.50 -0.81 -0.81
60 B1 B61 -1 1 3.65 -0.80 -0.80
61 B1 B62 -1 1 3.78 -1.37 -1.37
62 B1 B63 -1 1 4.15 -1.22 -1.22
63 B1 B64 -1 1 4.31 -1.29 -1.29
64 B1 B65 -1 1 4.70 -1.34 -1.34
MD -1.10 -1.10
MAD 1.10 1.10
RMSD 1.16 1.16