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BUT14DIOL results

Density functional: N12

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)
1 B1 B2 -1 1 0.15 -0.01 -0.23
2 B1 B3 -1 1 0.30 0.87 0.38
3 B1 B4 -1 1 1.31 0.79 0.18
4 B1 B5 -1 1 1.44 0.80 0.26
5 B1 B6 -1 1 1.72 0.63 -0.02
6 B1 B7 -1 1 2.07 0.38 -0.04
7 B1 B8 -1 1 1.77 0.29 1.11
8 B1 B9 -1 1 2.25 0.11 0.67
9 B1 B10 -1 1 2.03 0.17 0.86
10 B1 B11 -1 1 2.10 1.10 1.11
11 B1 B12 -1 1 2.00 1.24 1.40
12 B1 B13 -1 1 2.15 0.20 0.85
13 B1 B14 -1 1 2.22 0.08 0.61
14 B1 B15 -1 1 2.42 0.92 0.81
15 B1 B16 -1 1 2.23 0.05 0.99
16 B1 B17 -1 1 2.25 0.23 0.83
17 B1 B18 -1 1 2.58 -0.07 0.73
18 B1 B19 -1 1 2.59 0.08 0.55
19 B1 B20 -1 1 2.63 0.10 0.50
20 B1 B21 -1 1 2.48 -0.02 0.80
21 B1 B22 -1 1 2.74 -0.14 0.67
22 B1 B23 -1 1 2.55 -0.01 0.93
23 B1 B24 -1 1 2.53 0.31 1.16
24 B1 B25 -1 1 2.72 -0.28 0.77
25 B1 B26 -1 1 2.69 -0.10 0.61
26 B1 B27 -1 1 2.49 -0.05 1.20
27 B1 B28 -1 1 2.72 0.19 0.81
28 B1 B29 -1 1 2.83 0.11 0.51
29 B1 B30 -1 1 2.85 0.08 0.55
30 B1 B31 -1 1 2.85 0.08 0.55
31 B1 B32 -1 1 2.52 0.10 1.16
32 B1 B33 -1 1 2.63 -0.16 0.99
33 B1 B34 -1 1 3.10 0.80 0.58
34 B1 B35 -1 1 2.72 -0.14 0.58
35 B1 B36 -1 1 2.83 0.97 0.86
36 B1 B37 -1 1 2.79 -0.27 0.77
37 B1 B38 -1 1 2.79 -0.02 0.90
38 B1 B39 -1 1 3.06 0.34 0.70
39 B1 B40 -1 1 3.10 0.52 1.08
40 B1 B41 -1 1 3.30 0.44 0.79
41 B1 B42 -1 1 3.15 0.56 1.01
42 B1 B43 -1 1 3.29 0.36 0.82
43 B1 B44 -1 1 3.59 0.21 0.51
44 B1 B45 -1 1 3.18 0.55 0.95
45 B1 B46 -1 1 3.18 0.55 0.95
46 B1 B47 -1 1 3.37 0.28 0.50
47 B1 B48 -1 1 3.45 0.73 0.33
48 B1 B49 -1 1 3.33 0.43 0.75
49 B1 B50 -1 1 3.33 0.43 0.75
50 B1 B51 -1 1 3.37 0.36 0.71
51 B1 B52 -1 1 3.61 0.24 0.51
52 B1 B53 -1 1 3.42 0.36 0.88
53 B1 B54 -1 1 3.15 0.67 1.24
54 B1 B55 -1 1 3.31 0.20 1.01
55 B1 B56 -1 1 3.45 0.09 0.80
56 B1 B57 -1 1 3.32 0.34 1.26
57 B1 B58 -1 1 3.57 0.07 0.79
58 B1 B59 -1 1 3.52 0.48 0.82
59 B1 B60 -1 1 3.50 0.19 1.00
60 B1 B61 -1 1 3.65 0.09 0.80
61 B1 B62 -1 1 3.78 0.36 0.53
62 B1 B63 -1 1 4.15 0.32 0.62
63 B1 B64 -1 1 4.31 0.16 0.37
64 B1 B65 -1 1 4.70 -0.01 0.23
MD 0.29 0.73
MAD 0.33 0.74
RMSD 0.44 0.79