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BUT14DIOL results

Density functional: X3LYP

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 0.09 -0.12 -0.03
2 B1 B3 -1 1 0.30 0.65 0.33 0.49
3 B1 B4 -1 1 1.31 0.63 0.19 0.41
4 B1 B5 -1 1 1.44 0.78 0.45 0.56
5 B1 B6 -1 1 1.72 0.78 0.28 0.45
6 B1 B7 -1 1 2.07 0.31 -0.00 0.24
7 B1 B8 -1 1 1.77 -0.16 0.49 0.54
8 B1 B9 -1 1 2.25 -0.27 0.08 0.28
9 B1 B10 -1 1 2.03 -0.21 0.29 0.41
10 B1 B11 -1 1 2.10 0.54 0.54 0.61
11 B1 B12 -1 1 2.00 0.63 0.79 0.78
12 B1 B13 -1 1 2.15 -0.18 0.29 0.42
13 B1 B14 -1 1 2.22 -0.22 0.10 0.30
14 B1 B15 -1 1 2.42 0.49 0.34 0.50
15 B1 B16 -1 1 2.23 -0.37 0.27 0.39
16 B1 B17 -1 1 2.25 -0.14 0.30 0.44
17 B1 B18 -1 1 2.58 -0.43 0.07 0.26
18 B1 B19 -1 1 2.59 -0.21 0.08 0.29
19 B1 B20 -1 1 2.63 -0.17 0.08 0.28
20 B1 B21 -1 1 2.48 -0.35 0.20 0.34
21 B1 B22 -1 1 2.74 -0.46 0.03 0.22
22 B1 B23 -1 1 2.55 -0.40 0.25 0.36
23 B1 B24 -1 1 2.53 -0.21 0.44 0.49
24 B1 B25 -1 1 2.72 -0.55 0.09 0.28
25 B1 B26 -1 1 2.69 -0.38 0.06 0.26
26 B1 B27 -1 1 2.49 -0.51 0.36 0.44
27 B1 B28 -1 1 2.72 -0.17 0.29 0.40
28 B1 B29 -1 1 2.83 -0.16 0.09 0.28
29 B1 B30 -1 1 2.85 -0.21 0.07 0.28
30 B1 B31 -1 1 2.85 -0.21 0.07 0.28
31 B1 B32 -1 1 2.52 -0.38 0.38 0.45
32 B1 B33 -1 1 2.63 -0.52 0.24 0.37
33 B1 B34 -1 1 3.10 0.42 0.21 0.41
34 B1 B35 -1 1 2.72 -0.39 0.05 0.24
35 B1 B36 -1 1 2.83 0.50 0.43 0.54
36 B1 B37 -1 1 2.79 -0.56 0.08 0.27
37 B1 B38 -1 1 2.79 -0.44 0.17 0.31
38 B1 B39 -1 1 3.06 -0.04 0.15 0.27
39 B1 B40 -1 1 3.10 -0.14 0.28 0.33
40 B1 B41 -1 1 3.30 -0.11 0.09 0.24
41 B1 B42 -1 1 3.15 0.02 0.41 0.40
42 B1 B43 -1 1 3.29 -0.20 0.12 0.21
43 B1 B44 -1 1 3.59 -0.23 -0.09 0.10
44 B1 B45 -1 1 3.18 0.07 0.30 0.40
45 B1 B46 -1 1 3.18 0.07 0.30 0.40
46 B1 B47 -1 1 3.37 0.01 0.09 0.24
47 B1 B48 -1 1 3.45 0.45 0.12 0.35
48 B1 B49 -1 1 3.33 0.07 0.26 0.36
49 B1 B50 -1 1 3.33 0.07 0.26 0.36
50 B1 B51 -1 1 3.37 -0.02 0.15 0.27
51 B1 B52 -1 1 3.61 -0.21 -0.08 0.10
52 B1 B53 -1 1 3.42 -0.23 0.15 0.23
53 B1 B54 -1 1 3.15 0.11 0.53 0.53
54 B1 B55 -1 1 3.31 -0.32 0.21 0.27
55 B1 B56 -1 1 3.45 -0.35 0.07 0.18
56 B1 B57 -1 1 3.32 -0.29 0.34 0.36
57 B1 B58 -1 1 3.57 -0.36 0.06 0.17
58 B1 B59 -1 1 3.52 0.02 0.29 0.35
59 B1 B60 -1 1 3.50 -0.33 0.19 0.26
60 B1 B61 -1 1 3.65 -0.37 0.04 0.16
61 B1 B62 -1 1 3.78 0.02 0.06 0.25
62 B1 B63 -1 1 4.15 -0.03 0.16 0.32
63 B1 B64 -1 1 4.31 -0.12 -0.03 0.18
64 B1 B65 -1 1 4.70 -0.29 -0.23 -0.06
MD -0.08 0.20 0.33
MAD 0.29 0.21 0.33
RMSD 0.35 0.26 0.36