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BUT14DIOL results

Density functional: M06

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 -0.07 -0.07
2 B1 B3 -1 1 0.30 0.07 0.09
3 B1 B4 -1 1 1.31 0.14 0.17
4 B1 B5 -1 1 1.44 0.14 0.18
5 B1 B6 -1 1 1.72 -0.01 0.04
6 B1 B7 -1 1 2.07 -0.16 -0.10
7 B1 B8 -1 1 1.77 0.22 0.31
8 B1 B9 -1 1 2.25 0.18 0.29
9 B1 B10 -1 1 2.03 0.20 0.31
10 B1 B11 -1 1 2.10 -0.03 -0.02
11 B1 B12 -1 1 2.00 -0.01 -0.01
12 B1 B13 -1 1 2.15 0.21 0.31
13 B1 B14 -1 1 2.22 0.26 0.36
14 B1 B15 -1 1 2.42 -0.04 -0.01
15 B1 B16 -1 1 2.23 0.29 0.44
16 B1 B17 -1 1 2.25 0.22 0.32
17 B1 B18 -1 1 2.58 0.28 0.43
18 B1 B19 -1 1 2.59 0.20 0.31
19 B1 B20 -1 1 2.63 0.23 0.34
20 B1 B21 -1 1 2.48 0.26 0.40
21 B1 B22 -1 1 2.74 0.25 0.40
22 B1 B23 -1 1 2.55 0.27 0.41
23 B1 B24 -1 1 2.53 0.21 0.31
24 B1 B25 -1 1 2.72 0.43 0.63
25 B1 B26 -1 1 2.69 0.31 0.46
26 B1 B27 -1 1 2.49 0.34 0.53
27 B1 B28 -1 1 2.72 0.20 0.30
28 B1 B29 -1 1 2.83 0.21 0.32
29 B1 B30 -1 1 2.85 0.20 0.30
30 B1 B31 -1 1 2.85 0.20 0.30
31 B1 B32 -1 1 2.52 0.23 0.38
32 B1 B33 -1 1 2.63 0.38 0.58
33 B1 B34 -1 1 3.10 -0.18 -0.17
34 B1 B35 -1 1 2.72 0.30 0.45
35 B1 B36 -1 1 2.83 -0.16 -0.16
36 B1 B37 -1 1 2.79 0.42 0.62
37 B1 B38 -1 1 2.79 0.22 0.37
38 B1 B39 -1 1 3.06 0.10 0.18
39 B1 B40 -1 1 3.10 0.18 0.23
40 B1 B41 -1 1 3.30 0.13 0.19
41 B1 B42 -1 1 3.15 0.17 0.18
42 B1 B43 -1 1 3.29 0.19 0.25
43 B1 B44 -1 1 3.59 0.23 0.28
44 B1 B45 -1 1 3.18 -0.04 0.04
45 B1 B46 -1 1 3.18 -0.04 0.04
46 B1 B47 -1 1 3.37 -0.00 0.06
47 B1 B48 -1 1 3.45 -0.26 -0.25
48 B1 B49 -1 1 3.33 -0.05 0.02
49 B1 B50 -1 1 3.33 -0.05 0.02
50 B1 B51 -1 1 3.37 0.02 0.11
51 B1 B52 -1 1 3.61 0.16 0.22
52 B1 B53 -1 1 3.42 0.28 0.33
53 B1 B54 -1 1 3.15 -0.04 0.02
54 B1 B55 -1 1 3.31 0.17 0.31
55 B1 B56 -1 1 3.45 0.22 0.36
56 B1 B57 -1 1 3.32 0.14 0.27
57 B1 B58 -1 1 3.57 0.23 0.37
58 B1 B59 -1 1 3.52 0.11 0.14
59 B1 B60 -1 1 3.50 0.17 0.31
60 B1 B61 -1 1 3.65 0.23 0.37
61 B1 B62 -1 1 3.78 -0.03 0.03
62 B1 B63 -1 1 4.15 0.05 0.12
63 B1 B64 -1 1 4.31 0.06 0.14
64 B1 B65 -1 1 4.70 -0.10 -0.03
MD 0.14 0.23
MAD 0.18 0.25
RMSD 0.20 0.30