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BUT14DIOL results

Density functional: PBEh1PBE

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 -0.02 -0.11 -0.08
2 B1 B3 -1 1 0.30 0.57 0.37 0.50
3 B1 B4 -1 1 1.31 0.51 0.26 0.42
4 B1 B5 -1 1 1.44 0.51 0.28 0.42
5 B1 B6 -1 1 1.72 0.37 0.10 0.24
6 B1 B7 -1 1 2.07 0.17 0.02 0.17
7 B1 B8 -1 1 1.77 0.09 0.48 0.49
8 B1 B9 -1 1 2.25 -0.15 0.14 0.19
9 B1 B10 -1 1 2.03 -0.03 0.31 0.34
10 B1 B11 -1 1 2.10 0.57 0.58 0.61
11 B1 B12 -1 1 2.00 0.72 0.78 0.79
12 B1 B13 -1 1 2.15 -0.04 0.27 0.31
13 B1 B14 -1 1 2.22 -0.13 0.14 0.19
14 B1 B15 -1 1 2.42 0.45 0.41 0.47
15 B1 B16 -1 1 2.23 -0.15 0.31 0.30
16 B1 B17 -1 1 2.25 0.00 0.30 0.35
17 B1 B18 -1 1 2.58 -0.29 0.12 0.13
18 B1 B19 -1 1 2.59 -0.13 0.12 0.19
19 B1 B20 -1 1 2.63 -0.10 0.12 0.20
20 B1 B21 -1 1 2.48 -0.18 0.23 0.24
21 B1 B22 -1 1 2.74 -0.31 0.10 0.11
22 B1 B23 -1 1 2.55 -0.18 0.29 0.28
23 B1 B24 -1 1 2.53 0.06 0.46 0.46
24 B1 B25 -1 1 2.72 -0.41 0.13 0.10
25 B1 B26 -1 1 2.69 -0.25 0.12 0.15
26 B1 B27 -1 1 2.49 -0.25 0.37 0.31
27 B1 B28 -1 1 2.72 -0.04 0.26 0.30
28 B1 B29 -1 1 2.83 -0.13 0.08 0.16
29 B1 B30 -1 1 2.85 -0.12 0.12 0.19
30 B1 B31 -1 1 2.85 -0.12 0.12 0.19
31 B1 B32 -1 1 2.52 -0.10 0.41 0.38
32 B1 B33 -1 1 2.63 -0.33 0.25 0.21
33 B1 B34 -1 1 3.10 0.36 0.27 0.37
34 B1 B35 -1 1 2.72 -0.27 0.11 0.13
35 B1 B36 -1 1 2.83 0.45 0.40 0.47
36 B1 B37 -1 1 2.79 -0.41 0.12 0.10
37 B1 B38 -1 1 2.79 -0.23 0.23 0.22
38 B1 B39 -1 1 3.06 0.04 0.23 0.23
39 B1 B40 -1 1 3.10 0.20 0.46 0.45
40 B1 B41 -1 1 3.30 0.11 0.29 0.31
41 B1 B42 -1 1 3.15 0.33 0.52 0.51
42 B1 B43 -1 1 3.29 0.08 0.30 0.31
43 B1 B44 -1 1 3.59 -0.06 0.10 0.13
44 B1 B45 -1 1 3.18 0.17 0.38 0.37
45 B1 B46 -1 1 3.18 0.17 0.38 0.37
46 B1 B47 -1 1 3.37 0.00 0.13 0.16
47 B1 B48 -1 1 3.45 0.27 0.11 0.24
48 B1 B49 -1 1 3.33 0.09 0.25 0.26
49 B1 B50 -1 1 3.33 0.09 0.25 0.26
50 B1 B51 -1 1 3.37 0.04 0.23 0.23
51 B1 B52 -1 1 3.61 -0.04 0.11 0.14
52 B1 B53 -1 1 3.42 0.07 0.31 0.31
53 B1 B54 -1 1 3.15 0.28 0.54 0.50
54 B1 B55 -1 1 3.31 -0.12 0.29 0.23
55 B1 B56 -1 1 3.45 -0.20 0.17 0.13
56 B1 B57 -1 1 3.32 -0.03 0.42 0.34
57 B1 B58 -1 1 3.57 -0.22 0.15 0.11
58 B1 B59 -1 1 3.52 0.22 0.38 0.39
59 B1 B60 -1 1 3.50 -0.13 0.28 0.22
60 B1 B61 -1 1 3.65 -0.22 0.15 0.11
61 B1 B62 -1 1 3.78 0.03 0.13 0.18
62 B1 B63 -1 1 4.15 0.10 0.25 0.30
63 B1 B64 -1 1 4.31 -0.01 0.11 0.17
64 B1 B65 -1 1 4.70 -0.17 -0.04 -0.03
MD 0.02 0.25 0.27
MAD 0.20 0.25 0.28
RMSD 0.25 0.29 0.31