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BUT14DIOL results

Density functional: B3LYP-NL

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. VV10
1 B1 B2 -1 1 0.15 0.01
2 B1 B3 -1 1 0.30 0.40
3 B1 B4 -1 1 1.31 0.39
4 B1 B5 -1 1 1.44 0.43
5 B1 B6 -1 1 1.72 0.42
6 B1 B7 -1 1 2.07 0.24
7 B1 B8 -1 1 1.77 0.59
8 B1 B9 -1 1 2.25 0.48
9 B1 B10 -1 1 2.03 0.53
10 B1 B11 -1 1 2.10 0.68
11 B1 B12 -1 1 2.00 0.78
12 B1 B13 -1 1 2.15 0.54
13 B1 B14 -1 1 2.22 0.50
14 B1 B15 -1 1 2.42 0.66
15 B1 B16 -1 1 2.23 0.59
16 B1 B17 -1 1 2.25 0.58
17 B1 B18 -1 1 2.58 0.53
18 B1 B19 -1 1 2.59 0.51
19 B1 B20 -1 1 2.63 0.53
20 B1 B21 -1 1 2.48 0.59
21 B1 B22 -1 1 2.74 0.50
22 B1 B23 -1 1 2.55 0.56
23 B1 B24 -1 1 2.53 0.56
24 B1 B25 -1 1 2.72 0.67
25 B1 B26 -1 1 2.69 0.56
26 B1 B27 -1 1 2.49 0.73
27 B1 B28 -1 1 2.72 0.55
28 B1 B29 -1 1 2.83 0.53
29 B1 B30 -1 1 2.85 0.52
30 B1 B31 -1 1 2.85 0.52
31 B1 B32 -1 1 2.52 0.60
32 B1 B33 -1 1 2.63 0.71
33 B1 B34 -1 1 3.10 0.64
34 B1 B35 -1 1 2.72 0.55
35 B1 B36 -1 1 2.83 0.69
36 B1 B37 -1 1 2.79 0.66
37 B1 B38 -1 1 2.79 0.53
38 B1 B39 -1 1 3.06 0.54
39 B1 B40 -1 1 3.10 0.46
40 B1 B41 -1 1 3.30 0.44
41 B1 B42 -1 1 3.15 0.44
42 B1 B43 -1 1 3.29 0.40
43 B1 B44 -1 1 3.59 0.38
44 B1 B45 -1 1 3.18 0.58
45 B1 B46 -1 1 3.18 0.58
46 B1 B47 -1 1 3.37 0.56
47 B1 B48 -1 1 3.45 0.63
48 B1 B49 -1 1 3.33 0.61
49 B1 B50 -1 1 3.33 0.61
50 B1 B51 -1 1 3.37 0.53
51 B1 B52 -1 1 3.61 0.37
52 B1 B53 -1 1 3.42 0.42
53 B1 B54 -1 1 3.15 0.63
54 B1 B55 -1 1 3.31 0.59
55 B1 B56 -1 1 3.45 0.56
56 B1 B57 -1 1 3.32 0.62
57 B1 B58 -1 1 3.57 0.55
58 B1 B59 -1 1 3.52 0.42
59 B1 B60 -1 1 3.50 0.58
60 B1 B61 -1 1 3.65 0.55
61 B1 B62 -1 1 3.78 0.57
62 B1 B63 -1 1 4.15 0.55
63 B1 B64 -1 1 4.31 0.47
64 B1 B65 -1 1 4.70 0.27
MD 0.53
MAD 0.53
RMSD 0.54