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BUT14DIOL results

Density functional: PBE

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 -0.05 -0.17 -0.15
2 B1 B3 -1 1 0.30 0.89 0.75 0.79
3 B1 B4 -1 1 1.31 0.57 0.38 0.41
4 B1 B5 -1 1 1.44 0.75 0.62 0.59
5 B1 B6 -1 1 1.72 0.56 0.37 0.31
6 B1 B7 -1 1 2.07 0.14 0.00 0.07
7 B1 B8 -1 1 1.77 0.38 0.80 0.91
8 B1 B9 -1 1 2.25 -0.10 0.19 0.29
9 B1 B10 -1 1 2.03 0.13 0.49 0.60
10 B1 B11 -1 1 2.10 0.90 0.90 0.98
11 B1 B12 -1 1 2.00 1.10 1.16 1.25
12 B1 B13 -1 1 2.15 0.15 0.50 0.60
13 B1 B14 -1 1 2.22 -0.06 0.22 0.32
14 B1 B15 -1 1 2.42 0.62 0.56 0.64
15 B1 B16 -1 1 2.23 0.05 0.54 0.61
16 B1 B17 -1 1 2.25 0.16 0.49 0.58
17 B1 B18 -1 1 2.58 -0.22 0.21 0.27
18 B1 B19 -1 1 2.59 -0.13 0.14 0.23
19 B1 B20 -1 1 2.63 -0.13 0.11 0.18
20 B1 B21 -1 1 2.48 -0.02 0.43 0.48
21 B1 B22 -1 1 2.74 -0.24 0.18 0.25
22 B1 B23 -1 1 2.55 0.01 0.50 0.57
23 B1 B24 -1 1 2.53 0.33 0.76 0.86
24 B1 B25 -1 1 2.72 -0.31 0.24 0.28
25 B1 B26 -1 1 2.69 -0.19 0.20 0.26
26 B1 B27 -1 1 2.49 0.09 0.74 0.79
27 B1 B28 -1 1 2.72 0.11 0.44 0.53
28 B1 B29 -1 1 2.83 -0.13 0.11 0.18
29 B1 B30 -1 1 2.85 -0.10 0.16 0.25
30 B1 B31 -1 1 2.85 -0.10 0.16 0.25
31 B1 B32 -1 1 2.52 0.17 0.72 0.79
32 B1 B33 -1 1 2.63 -0.12 0.48 0.53
33 B1 B34 -1 1 3.10 0.43 0.33 0.42
34 B1 B35 -1 1 2.72 -0.23 0.16 0.22
35 B1 B36 -1 1 2.83 0.68 0.64 0.72
36 B1 B37 -1 1 2.79 -0.32 0.23 0.27
37 B1 B38 -1 1 2.79 -0.08 0.40 0.47
38 B1 B39 -1 1 3.06 0.15 0.33 0.38
39 B1 B40 -1 1 3.10 0.41 0.67 0.78
40 B1 B41 -1 1 3.30 0.23 0.38 0.49
41 B1 B42 -1 1 3.15 0.51 0.72 0.82
42 B1 B43 -1 1 3.29 0.16 0.39 0.48
43 B1 B44 -1 1 3.59 -0.06 0.08 0.19
44 B1 B45 -1 1 3.18 0.38 0.59 0.63
45 B1 B46 -1 1 3.18 0.38 0.59 0.63
46 B1 B47 -1 1 3.37 0.08 0.20 0.24
47 B1 B48 -1 1 3.45 0.33 0.17 0.23
48 B1 B49 -1 1 3.33 0.26 0.42 0.46
49 B1 B50 -1 1 3.33 0.26 0.42 0.46
50 B1 B51 -1 1 3.37 0.12 0.30 0.34
51 B1 B52 -1 1 3.61 -0.06 0.06 0.16
52 B1 B53 -1 1 3.42 0.15 0.40 0.50
53 B1 B54 -1 1 3.15 0.59 0.86 0.91
54 B1 B55 -1 1 3.31 0.05 0.46 0.48
55 B1 B56 -1 1 3.45 -0.14 0.22 0.23
56 B1 B57 -1 1 3.32 0.21 0.68 0.70
57 B1 B58 -1 1 3.57 -0.16 0.20 0.22
58 B1 B59 -1 1 3.52 0.31 0.48 0.57
59 B1 B60 -1 1 3.50 0.02 0.43 0.46
60 B1 B61 -1 1 3.65 -0.16 0.20 0.22
61 B1 B62 -1 1 3.78 0.09 0.19 0.24
62 B1 B63 -1 1 4.15 0.18 0.37 0.44
63 B1 B64 -1 1 4.31 -0.04 0.10 0.16
64 B1 B65 -1 1 4.70 -0.35 -0.24 -0.21
MD 0.15 0.39 0.45
MAD 0.26 0.40 0.46
RMSD 0.35 0.47 0.52