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BUT14DIOL results

Density functional: HSE03

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 -0.01 -0.09 -0.07
2 B1 B3 -1 1 0.30 0.61 0.41 0.53
3 B1 B4 -1 1 1.31 0.55 0.30 0.45
4 B1 B5 -1 1 1.44 0.54 0.32 0.45
5 B1 B6 -1 1 1.72 0.41 0.15 0.27
6 B1 B7 -1 1 2.07 0.23 0.07 0.21
7 B1 B8 -1 1 1.77 0.12 0.49 0.53
8 B1 B9 -1 1 2.25 -0.11 0.17 0.23
9 B1 B10 -1 1 2.03 0.01 0.33 0.38
10 B1 B11 -1 1 2.10 0.61 0.62 0.65
11 B1 B12 -1 1 2.00 0.76 0.82 0.83
12 B1 B13 -1 1 2.15 -0.01 0.29 0.35
13 B1 B14 -1 1 2.22 -0.09 0.16 0.23
14 B1 B15 -1 1 2.42 0.49 0.46 0.51
15 B1 B16 -1 1 2.23 -0.12 0.32 0.34
16 B1 B17 -1 1 2.25 0.04 0.33 0.39
17 B1 B18 -1 1 2.58 -0.24 0.14 0.18
18 B1 B19 -1 1 2.59 -0.08 0.15 0.23
19 B1 B20 -1 1 2.63 -0.05 0.15 0.24
20 B1 B21 -1 1 2.48 -0.15 0.25 0.28
21 B1 B22 -1 1 2.74 -0.27 0.12 0.15
22 B1 B23 -1 1 2.55 -0.14 0.30 0.31
23 B1 B24 -1 1 2.53 0.09 0.47 0.49
24 B1 B25 -1 1 2.72 -0.37 0.14 0.14
25 B1 B26 -1 1 2.69 -0.21 0.14 0.19
26 B1 B27 -1 1 2.49 -0.22 0.37 0.35
27 B1 B28 -1 1 2.72 -0.01 0.29 0.34
28 B1 B29 -1 1 2.83 -0.08 0.12 0.21
29 B1 B30 -1 1 2.85 -0.08 0.15 0.23
30 B1 B31 -1 1 2.85 -0.08 0.15 0.23
31 B1 B32 -1 1 2.52 -0.07 0.41 0.42
32 B1 B33 -1 1 2.63 -0.29 0.26 0.25
33 B1 B34 -1 1 3.10 0.41 0.32 0.41
34 B1 B35 -1 1 2.72 -0.23 0.13 0.17
35 B1 B36 -1 1 2.83 0.49 0.44 0.51
36 B1 B37 -1 1 2.79 -0.37 0.13 0.14
37 B1 B38 -1 1 2.79 -0.19 0.24 0.26
38 B1 B39 -1 1 3.06 0.07 0.25 0.26
39 B1 B40 -1 1 3.10 0.22 0.47 0.47
40 B1 B41 -1 1 3.30 0.14 0.31 0.34
41 B1 B42 -1 1 3.15 0.35 0.53 0.54
42 B1 B43 -1 1 3.29 0.10 0.32 0.34
43 B1 B44 -1 1 3.59 -0.03 0.12 0.16
44 B1 B45 -1 1 3.18 0.21 0.40 0.40
45 B1 B46 -1 1 3.18 0.21 0.40 0.40
46 B1 B47 -1 1 3.37 0.04 0.15 0.19
47 B1 B48 -1 1 3.45 0.32 0.16 0.28
48 B1 B49 -1 1 3.33 0.12 0.27 0.29
49 B1 B50 -1 1 3.33 0.12 0.27 0.29
50 B1 B51 -1 1 3.37 0.08 0.26 0.27
51 B1 B52 -1 1 3.61 -0.01 0.14 0.17
52 B1 B53 -1 1 3.42 0.09 0.32 0.34
53 B1 B54 -1 1 3.15 0.30 0.56 0.54
54 B1 B55 -1 1 3.31 -0.09 0.30 0.27
55 B1 B56 -1 1 3.45 -0.16 0.19 0.16
56 B1 B57 -1 1 3.32 -0.00 0.42 0.37
57 B1 B58 -1 1 3.57 -0.18 0.17 0.15
58 B1 B59 -1 1 3.52 0.25 0.40 0.43
59 B1 B60 -1 1 3.50 -0.10 0.29 0.25
60 B1 B61 -1 1 3.65 -0.18 0.16 0.15
61 B1 B62 -1 1 3.78 0.07 0.16 0.21
62 B1 B63 -1 1 4.15 0.14 0.28 0.35
63 B1 B64 -1 1 4.31 0.03 0.14 0.22
64 B1 B65 -1 1 4.70 -0.14 -0.02 -0.00
MD 0.06 0.27 0.31
MAD 0.20 0.28 0.31
RMSD 0.26 0.31 0.34