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BUT14DIOL results

Density functional: BP86

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 -0.30 -0.19
2 B1 B3 -1 1 0.30 0.96 0.55 0.79
3 B1 B4 -1 1 1.31 0.64 0.11 0.41
4 B1 B5 -1 1 1.44 0.80 0.39 0.57
5 B1 B6 -1 1 1.72 0.62 0.04 0.26
6 B1 B7 -1 1 2.07 0.23 -0.18 0.14
7 B1 B8 -1 1 1.77 0.28 1.13 1.12
8 B1 B9 -1 1 2.25 -0.18 0.32 0.47
9 B1 B10 -1 1 2.03 0.05 0.72 0.79
10 B1 B11 -1 1 2.10 0.93 0.90 1.04
11 B1 B12 -1 1 2.00 1.12 1.28 1.33
12 B1 B13 -1 1 2.15 0.07 0.71 0.79
13 B1 B14 -1 1 2.22 -0.14 0.35 0.48
14 B1 B15 -1 1 2.42 0.65 0.46 0.68
15 B1 B16 -1 1 2.23 -0.07 0.83 0.83
16 B1 B17 -1 1 2.25 0.09 0.69 0.78
17 B1 B18 -1 1 2.58 -0.33 0.40 0.48
18 B1 B19 -1 1 2.59 -0.19 0.25 0.40
19 B1 B20 -1 1 2.63 -0.18 0.21 0.36
20 B1 B21 -1 1 2.48 -0.13 0.67 0.70
21 B1 B22 -1 1 2.74 -0.35 0.38 0.45
22 B1 B23 -1 1 2.55 -0.11 0.79 0.79
23 B1 B24 -1 1 2.53 0.24 1.10 1.08
24 B1 B25 -1 1 2.72 -0.46 0.49 0.51
25 B1 B26 -1 1 2.69 -0.29 0.37 0.46
26 B1 B27 -1 1 2.49 -0.09 1.12 1.03
27 B1 B28 -1 1 2.72 0.04 0.67 0.72
28 B1 B29 -1 1 2.83 -0.17 0.21 0.35
29 B1 B30 -1 1 2.85 -0.16 0.27 0.42
30 B1 B31 -1 1 2.85 -0.16 0.27 0.42
31 B1 B32 -1 1 2.52 0.04 1.08 1.03
32 B1 B33 -1 1 2.63 -0.28 0.80 0.77
33 B1 B34 -1 1 3.10 0.46 0.21 0.46
34 B1 B35 -1 1 2.72 -0.32 0.35 0.43
35 B1 B36 -1 1 2.83 0.72 0.61 0.77
36 B1 B37 -1 1 2.79 -0.48 0.48 0.50
37 B1 B38 -1 1 2.79 -0.21 0.66 0.68
38 B1 B39 -1 1 3.06 0.10 0.39 0.47
39 B1 B40 -1 1 3.10 0.36 0.90 0.92
40 B1 B41 -1 1 3.30 0.19 0.47 0.60
41 B1 B42 -1 1 3.15 0.49 0.96 0.95
42 B1 B43 -1 1 3.29 0.13 0.56 0.62
43 B1 B44 -1 1 3.59 -0.10 0.12 0.28
44 B1 B45 -1 1 3.18 0.34 0.68 0.74
45 B1 B46 -1 1 3.18 0.34 0.68 0.74
46 B1 B47 -1 1 3.37 0.04 0.22 0.32
47 B1 B48 -1 1 3.45 0.38 -0.01 0.26
48 B1 B49 -1 1 3.33 0.21 0.50 0.55
49 B1 B50 -1 1 3.33 0.21 0.50 0.55
50 B1 B51 -1 1 3.37 0.09 0.36 0.44
51 B1 B52 -1 1 3.61 -0.09 0.11 0.26
52 B1 B53 -1 1 3.42 0.10 0.60 0.64
53 B1 B54 -1 1 3.15 0.54 1.08 1.04
54 B1 B55 -1 1 3.31 -0.06 0.70 0.63
55 B1 B56 -1 1 3.45 -0.24 0.41 0.39
56 B1 B57 -1 1 3.32 0.09 0.97 0.86
57 B1 B58 -1 1 3.57 -0.27 0.38 0.36
58 B1 B59 -1 1 3.52 0.31 0.64 0.70
59 B1 B60 -1 1 3.50 -0.09 0.66 0.60
60 B1 B61 -1 1 3.65 -0.28 0.36 0.36
61 B1 B62 -1 1 3.78 0.06 0.18 0.32
62 B1 B63 -1 1 4.15 0.15 0.44 0.56
63 B1 B64 -1 1 4.31 -0.07 0.11 0.28
64 B1 B65 -1 1 4.70 -0.37 -0.24 -0.12
MD 0.10 0.50 0.59
MAD 0.28 0.52 0.60
RMSD 0.37 0.61 0.65