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BUT14DIOL results

Density functional: PBEhPBE

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 -0.06 -0.18 -0.13
2 B1 B3 -1 1 0.30 0.91 0.62 0.82
3 B1 B4 -1 1 1.31 0.61 0.25 0.49
4 B1 B5 -1 1 1.44 0.76 0.43 0.64
5 B1 B6 -1 1 1.72 0.56 0.17 0.39
6 B1 B7 -1 1 2.07 0.20 -0.06 0.18
7 B1 B8 -1 1 1.77 0.51 0.96 0.97
8 B1 B9 -1 1 2.25 0.05 0.34 0.43
9 B1 B10 -1 1 2.03 0.28 0.64 0.70
10 B1 B11 -1 1 2.10 0.99 0.99 1.03
11 B1 B12 -1 1 2.00 1.23 1.32 1.31
12 B1 B13 -1 1 2.15 0.29 0.63 0.69
13 B1 B14 -1 1 2.22 0.08 0.35 0.44
14 B1 B15 -1 1 2.42 0.74 0.67 0.76
15 B1 B16 -1 1 2.23 0.21 0.70 0.72
16 B1 B17 -1 1 2.25 0.30 0.61 0.69
17 B1 B18 -1 1 2.58 -0.06 0.35 0.42
18 B1 B19 -1 1 2.59 0.02 0.26 0.37
19 B1 B20 -1 1 2.63 0.02 0.22 0.35
20 B1 B21 -1 1 2.48 0.12 0.54 0.60
21 B1 B22 -1 1 2.74 -0.08 0.33 0.40
22 B1 B23 -1 1 2.55 0.16 0.65 0.68
23 B1 B24 -1 1 2.53 0.46 0.92 0.92
24 B1 B25 -1 1 2.72 -0.15 0.38 0.43
25 B1 B26 -1 1 2.69 -0.05 0.31 0.40
26 B1 B27 -1 1 2.49 0.24 0.89 0.88
27 B1 B28 -1 1 2.72 0.23 0.57 0.63
28 B1 B29 -1 1 2.83 0.02 0.21 0.34
29 B1 B30 -1 1 2.85 0.06 0.29 0.40
30 B1 B31 -1 1 2.85 0.06 0.29 0.40
31 B1 B32 -1 1 2.52 0.33 0.89 0.88
32 B1 B33 -1 1 2.63 0.04 0.63 0.65
33 B1 B34 -1 1 3.10 0.61 0.47 0.61
34 B1 B35 -1 1 2.72 -0.08 0.28 0.37
35 B1 B36 -1 1 2.83 0.77 0.70 0.80
36 B1 B37 -1 1 2.79 -0.16 0.37 0.42
37 B1 B38 -1 1 2.79 0.08 0.56 0.59
38 B1 B39 -1 1 3.06 0.30 0.47 0.51
39 B1 B40 -1 1 3.10 0.53 0.83 0.83
40 B1 B41 -1 1 3.30 0.35 0.53 0.57
41 B1 B42 -1 1 3.15 0.63 0.89 0.86
42 B1 B43 -1 1 3.29 0.29 0.54 0.56
43 B1 B44 -1 1 3.59 0.06 0.22 0.28
44 B1 B45 -1 1 3.18 0.52 0.72 0.74
45 B1 B46 -1 1 3.18 0.52 0.72 0.74
46 B1 B47 -1 1 3.37 0.22 0.32 0.39
47 B1 B48 -1 1 3.45 0.43 0.20 0.38
48 B1 B49 -1 1 3.33 0.39 0.54 0.59
49 B1 B50 -1 1 3.33 0.39 0.54 0.59
50 B1 B51 -1 1 3.37 0.28 0.44 0.48
51 B1 B52 -1 1 3.61 0.06 0.20 0.26
52 B1 B53 -1 1 3.42 0.28 0.56 0.57
53 B1 B54 -1 1 3.15 0.71 1.01 0.97
54 B1 B55 -1 1 3.31 0.21 0.63 0.61
55 B1 B56 -1 1 3.45 0.03 0.38 0.39
56 B1 B57 -1 1 3.32 0.38 0.86 0.81
57 B1 B58 -1 1 3.57 0.00 0.36 0.37
58 B1 B59 -1 1 3.52 0.42 0.60 0.62
59 B1 B60 -1 1 3.50 0.19 0.60 0.58
60 B1 B61 -1 1 3.65 0.01 0.36 0.38
61 B1 B62 -1 1 3.78 0.23 0.30 0.39
62 B1 B63 -1 1 4.15 0.32 0.46 0.56
63 B1 B64 -1 1 4.31 0.10 0.19 0.31
64 B1 B65 -1 1 4.70 -0.22 -0.12 -0.06
MD 0.28 0.50 0.56
MAD 0.31 0.51 0.57
RMSD 0.41 0.57 0.61