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BUT14DIOL results

Density functional: mPWLYP

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 -0.08 -0.05
2 B1 B3 -1 1 0.30 0.97 0.75 0.86
3 B1 B4 -1 1 1.31 0.72 0.44 0.56
4 B1 B5 -1 1 1.44 1.04 0.83 0.89
5 B1 B6 -1 1 1.72 1.01 0.72 0.75
6 B1 B7 -1 1 2.07 0.36 0.17 0.29
7 B1 B8 -1 1 1.77 0.12 0.63 0.72
8 B1 B9 -1 1 2.25 -0.17 0.19 0.28
9 B1 B10 -1 1 2.03 -0.03 0.40 0.50
10 B1 B11 -1 1 2.10 0.88 0.88 0.96
11 B1 B12 -1 1 2.00 1.03 1.12 1.19
12 B1 B13 -1 1 2.15 -0.00 0.41 0.50
13 B1 B14 -1 1 2.22 -0.15 0.20 0.29
14 B1 B15 -1 1 2.42 0.70 0.63 0.73
15 B1 B16 -1 1 2.23 -0.16 0.43 0.48
16 B1 B17 -1 1 2.25 0.03 0.43 0.52
17 B1 B18 -1 1 2.58 -0.33 0.19 0.24
18 B1 B19 -1 1 2.59 -0.16 0.16 0.26
19 B1 B20 -1 1 2.63 -0.14 0.14 0.23
20 B1 B21 -1 1 2.48 -0.15 0.38 0.42
21 B1 B22 -1 1 2.74 -0.35 0.16 0.21
22 B1 B23 -1 1 2.55 -0.20 0.40 0.44
23 B1 B24 -1 1 2.53 0.01 0.53 0.61
24 B1 B25 -1 1 2.72 -0.52 0.15 0.16
25 B1 B26 -1 1 2.69 -0.28 0.19 0.25
26 B1 B27 -1 1 2.49 -0.28 0.52 0.52
27 B1 B28 -1 1 2.72 -0.03 0.37 0.45
28 B1 B29 -1 1 2.83 -0.14 0.13 0.21
29 B1 B30 -1 1 2.85 -0.15 0.16 0.25
30 B1 B31 -1 1 2.85 -0.15 0.16 0.25
31 B1 B32 -1 1 2.52 -0.11 0.55 0.59
32 B1 B33 -1 1 2.63 -0.39 0.34 0.35
33 B1 B34 -1 1 3.10 0.59 0.46 0.58
34 B1 B35 -1 1 2.72 -0.30 0.18 0.23
35 B1 B36 -1 1 2.83 0.75 0.69 0.79
36 B1 B37 -1 1 2.79 -0.54 0.13 0.14
37 B1 B38 -1 1 2.79 -0.27 0.31 0.36
38 B1 B39 -1 1 3.06 0.11 0.33 0.37
39 B1 B40 -1 1 3.10 0.07 0.40 0.48
40 B1 B41 -1 1 3.30 0.02 0.22 0.31
41 B1 B42 -1 1 3.15 0.21 0.48 0.55
42 B1 B43 -1 1 3.29 -0.10 0.17 0.25
43 B1 B44 -1 1 3.59 -0.21 -0.04 0.06
44 B1 B45 -1 1 3.18 0.31 0.56 0.59
45 B1 B46 -1 1 3.18 0.31 0.56 0.59
46 B1 B47 -1 1 3.37 0.13 0.28 0.32
47 B1 B48 -1 1 3.45 0.58 0.37 0.49
48 B1 B49 -1 1 3.33 0.28 0.48 0.52
49 B1 B50 -1 1 3.33 0.28 0.48 0.52
50 B1 B51 -1 1 3.37 0.10 0.32 0.35
51 B1 B52 -1 1 3.61 -0.20 -0.04 0.05
52 B1 B53 -1 1 3.42 -0.14 0.17 0.25
53 B1 B54 -1 1 3.15 0.43 0.78 0.80
54 B1 B55 -1 1 3.31 -0.11 0.40 0.38
55 B1 B56 -1 1 3.45 -0.25 0.20 0.19
56 B1 B57 -1 1 3.32 -0.01 0.56 0.54
57 B1 B58 -1 1 3.57 -0.27 0.18 0.17
58 B1 B59 -1 1 3.52 0.12 0.33 0.40
59 B1 B60 -1 1 3.50 -0.13 0.37 0.36
60 B1 B61 -1 1 3.65 -0.27 0.18 0.17
61 B1 B62 -1 1 3.78 0.14 0.26 0.32
62 B1 B63 -1 1 4.15 0.08 0.31 0.37
63 B1 B64 -1 1 4.31 -0.11 0.06 0.13
64 B1 B65 -1 1 4.70 -0.40 -0.26 -0.23
MD 0.07 0.35 0.41
MAD 0.29 0.37 0.42
RMSD 0.40 0.43 0.48