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BUT14DIOL results

Density functional: M11

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(BJ)
1 B1 B2 -1 1 0.15 -0.16 -0.16
2 B1 B3 -1 1 0.30 -0.90 -0.90
3 B1 B4 -1 1 1.31 -0.82 -0.82
4 B1 B5 -1 1 1.44 -1.14 -1.15
5 B1 B6 -1 1 1.72 -1.19 -1.20
6 B1 B7 -1 1 2.07 -0.82 -0.82
7 B1 B8 -1 1 1.77 0.09 0.12
8 B1 B9 -1 1 2.25 -0.02 0.01
9 B1 B10 -1 1 2.03 0.05 0.08
10 B1 B11 -1 1 2.10 -0.68 -0.68
11 B1 B12 -1 1 2.00 -0.59 -0.59
12 B1 B13 -1 1 2.15 0.01 0.04
13 B1 B14 -1 1 2.22 -0.01 0.01
14 B1 B15 -1 1 2.42 -0.61 -0.60
15 B1 B16 -1 1 2.23 0.22 0.26
16 B1 B17 -1 1 2.25 0.02 0.05
17 B1 B18 -1 1 2.58 0.17 0.19
18 B1 B19 -1 1 2.59 -0.00 0.02
19 B1 B20 -1 1 2.63 0.02 0.04
20 B1 B21 -1 1 2.48 0.24 0.27
21 B1 B22 -1 1 2.74 0.15 0.18
22 B1 B23 -1 1 2.55 0.23 0.26
23 B1 B24 -1 1 2.53 0.14 0.17
24 B1 B25 -1 1 2.72 0.38 0.42
25 B1 B26 -1 1 2.69 0.16 0.19
26 B1 B27 -1 1 2.49 0.50 0.55
27 B1 B28 -1 1 2.72 0.08 0.10
28 B1 B29 -1 1 2.83 0.01 0.03
29 B1 B30 -1 1 2.85 0.02 0.04
30 B1 B31 -1 1 2.85 0.02 0.04
31 B1 B32 -1 1 2.52 0.33 0.36
32 B1 B33 -1 1 2.63 0.43 0.47
33 B1 B34 -1 1 3.10 -0.44 -0.44
34 B1 B35 -1 1 2.72 0.17 0.20
35 B1 B36 -1 1 2.83 -0.57 -0.57
36 B1 B37 -1 1 2.79 0.38 0.42
37 B1 B38 -1 1 2.79 0.27 0.30
38 B1 B39 -1 1 3.06 -0.09 -0.08
39 B1 B40 -1 1 3.10 0.15 0.17
40 B1 B41 -1 1 3.30 0.03 0.04
41 B1 B42 -1 1 3.15 -0.07 -0.06
42 B1 B43 -1 1 3.29 0.12 0.14
43 B1 B44 -1 1 3.59 0.05 0.06
44 B1 B45 -1 1 3.18 -0.14 -0.13
45 B1 B46 -1 1 3.18 -0.14 -0.13
46 B1 B47 -1 1 3.37 -0.12 -0.11
47 B1 B48 -1 1 3.45 -0.52 -0.53
48 B1 B49 -1 1 3.33 -0.08 -0.07
49 B1 B50 -1 1 3.33 -0.08 -0.07
50 B1 B51 -1 1 3.37 -0.09 -0.08
51 B1 B52 -1 1 3.61 0.04 0.06
52 B1 B53 -1 1 3.42 0.15 0.17
53 B1 B54 -1 1 3.15 -0.11 -0.10
54 B1 B55 -1 1 3.31 0.24 0.26
55 B1 B56 -1 1 3.45 0.20 0.23
56 B1 B57 -1 1 3.32 0.30 0.32
57 B1 B58 -1 1 3.57 0.17 0.20
58 B1 B59 -1 1 3.52 -0.19 -0.18
59 B1 B60 -1 1 3.50 0.20 0.23
60 B1 B61 -1 1 3.65 0.13 0.15
61 B1 B62 -1 1 3.78 -0.21 -0.20
62 B1 B63 -1 1 4.15 -0.14 -0.13
63 B1 B64 -1 1 4.31 -0.17 -0.16
64 B1 B65 -1 1 4.70 -0.01 0.00
MD -0.07 -0.05
MAD 0.25 0.26
RMSD 0.37 0.38