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BUT14DIOL results

Density functional: BPBE

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 -0.38 -0.26
2 B1 B3 -1 1 0.30 0.96 0.41 0.73
3 B1 B4 -1 1 1.31 0.61 -0.11 0.28
4 B1 B5 -1 1 1.44 0.79 0.22 0.46
5 B1 B6 -1 1 1.72 0.61 -0.18 0.09
6 B1 B7 -1 1 2.07 0.10 -0.44 -0.04
7 B1 B8 -1 1 1.77 -0.14 0.90 0.97
8 B1 B9 -1 1 2.25 -0.67 -0.07 0.17
9 B1 B10 -1 1 2.03 -0.41 0.41 0.57
10 B1 B11 -1 1 2.10 0.62 0.58 0.77
11 B1 B12 -1 1 2.00 0.90 1.12 1.20
12 B1 B13 -1 1 2.15 -0.41 0.36 0.53
13 B1 B14 -1 1 2.22 -0.66 -0.08 0.16
14 B1 B15 -1 1 2.42 0.36 0.11 0.39
15 B1 B16 -1 1 2.23 -0.61 0.48 0.57
16 B1 B17 -1 1 2.25 -0.35 0.37 0.54
17 B1 B18 -1 1 2.58 -0.90 -0.03 0.14
18 B1 B19 -1 1 2.59 -0.66 -0.15 0.10
19 B1 B20 -1 1 2.63 -0.64 -0.19 0.05
20 B1 B21 -1 1 2.48 -0.65 0.30 0.42
21 B1 B22 -1 1 2.74 -0.93 -0.06 0.11
22 B1 B23 -1 1 2.55 -0.66 0.44 0.53
23 B1 B24 -1 1 2.53 -0.27 0.79 0.86
24 B1 B25 -1 1 2.72 -1.16 -0.02 0.10
25 B1 B26 -1 1 2.69 -0.83 -0.05 0.14
26 B1 B27 -1 1 2.49 -0.77 0.70 0.71
27 B1 B28 -1 1 2.72 -0.43 0.33 0.46
28 B1 B29 -1 1 2.83 -0.67 -0.23 -0.01
29 B1 B30 -1 1 2.85 -0.65 -0.14 0.10
30 B1 B31 -1 1 2.85 -0.65 -0.14 0.10
31 B1 B32 -1 1 2.52 -0.50 0.77 0.80
32 B1 B33 -1 1 2.63 -0.95 0.35 0.42
33 B1 B34 -1 1 3.10 0.16 -0.17 0.14
34 B1 B35 -1 1 2.72 -0.87 -0.08 0.09
35 B1 B36 -1 1 2.83 0.41 0.28 0.49
36 B1 B37 -1 1 2.79 -1.18 -0.04 0.08
37 B1 B38 -1 1 2.79 -0.77 0.27 0.39
38 B1 B39 -1 1 3.06 -0.35 -0.01 0.13
39 B1 B40 -1 1 3.10 0.02 0.69 0.78
40 B1 B41 -1 1 3.30 -0.18 0.17 0.38
41 B1 B42 -1 1 3.15 0.22 0.83 0.87
42 B1 B43 -1 1 3.29 -0.23 0.30 0.43
43 B1 B44 -1 1 3.59 -0.49 -0.23 0.02
44 B1 B45 -1 1 3.18 -0.09 0.32 0.44
45 B1 B46 -1 1 3.18 -0.09 0.32 0.44
46 B1 B47 -1 1 3.37 -0.39 -0.19 -0.03
47 B1 B48 -1 1 3.45 0.06 -0.46 -0.12
48 B1 B49 -1 1 3.33 -0.20 0.15 0.25
49 B1 B50 -1 1 3.33 -0.20 0.15 0.25
50 B1 B51 -1 1 3.37 -0.37 -0.04 0.09
51 B1 B52 -1 1 3.61 -0.48 -0.25 -0.01
52 B1 B53 -1 1 3.42 -0.26 0.36 0.47
53 B1 B54 -1 1 3.15 0.15 0.83 0.83
54 B1 B55 -1 1 3.31 -0.59 0.33 0.33
55 B1 B56 -1 1 3.45 -0.78 -0.02 0.02
56 B1 B57 -1 1 3.32 -0.42 0.65 0.60
57 B1 B58 -1 1 3.57 -0.81 -0.05 0.00
58 B1 B59 -1 1 3.52 -0.00 0.41 0.53
59 B1 B60 -1 1 3.50 -0.62 0.29 0.30
60 B1 B61 -1 1 3.65 -0.83 -0.07 -0.00
61 B1 B62 -1 1 3.78 -0.38 -0.26 -0.05
62 B1 B63 -1 1 4.15 -0.25 0.09 0.30
63 B1 B64 -1 1 4.31 -0.49 -0.31 -0.05
64 B1 B65 -1 1 4.70 -0.73 -0.60 -0.41
MD -0.32 0.16 0.31
MAD 0.51 0.31 0.35
RMSD 0.59 0.40 0.45