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BUT14DIOL results

Density functional: M06L

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 0.02 0.03
2 B1 B3 -1 1 0.30 -0.35 -0.35
3 B1 B4 -1 1 1.31 -0.20 -0.19
4 B1 B5 -1 1 1.44 -0.40 -0.39
5 B1 B6 -1 1 1.72 -0.25 -0.23
6 B1 B7 -1 1 2.07 -0.35 -0.34
7 B1 B8 -1 1 1.77 0.11 0.13
8 B1 B9 -1 1 2.25 0.23 0.24
9 B1 B10 -1 1 2.03 0.17 0.18
10 B1 B11 -1 1 2.10 -0.18 -0.18
11 B1 B12 -1 1 2.00 -0.28 -0.28
12 B1 B13 -1 1 2.15 0.16 0.17
13 B1 B14 -1 1 2.22 0.29 0.29
14 B1 B15 -1 1 2.42 -0.12 -0.11
15 B1 B16 -1 1 2.23 0.34 0.35
16 B1 B17 -1 1 2.25 0.18 0.19
17 B1 B18 -1 1 2.58 0.37 0.38
18 B1 B19 -1 1 2.59 0.21 0.22
19 B1 B20 -1 1 2.63 0.18 0.20
20 B1 B21 -1 1 2.48 0.25 0.27
21 B1 B22 -1 1 2.74 0.35 0.36
22 B1 B23 -1 1 2.55 0.30 0.31
23 B1 B24 -1 1 2.53 0.06 0.07
24 B1 B25 -1 1 2.72 0.59 0.61
25 B1 B26 -1 1 2.69 0.39 0.41
26 B1 B27 -1 1 2.49 0.33 0.35
27 B1 B28 -1 1 2.72 0.12 0.13
28 B1 B29 -1 1 2.83 0.19 0.21
29 B1 B30 -1 1 2.85 0.19 0.20
30 B1 B31 -1 1 2.85 0.19 0.20
31 B1 B32 -1 1 2.52 0.17 0.18
32 B1 B33 -1 1 2.63 0.46 0.48
33 B1 B34 -1 1 3.10 -0.28 -0.27
34 B1 B35 -1 1 2.72 0.37 0.39
35 B1 B36 -1 1 2.83 -0.33 -0.33
36 B1 B37 -1 1 2.79 0.58 0.60
37 B1 B38 -1 1 2.79 0.21 0.22
38 B1 B39 -1 1 3.06 0.09 0.09
39 B1 B40 -1 1 3.10 0.03 0.03
40 B1 B41 -1 1 3.30 0.06 0.06
41 B1 B42 -1 1 3.15 0.00 -0.01
42 B1 B43 -1 1 3.29 0.11 0.12
43 B1 B44 -1 1 3.59 0.23 0.24
44 B1 B45 -1 1 3.18 -0.08 -0.08
45 B1 B46 -1 1 3.18 -0.08 -0.08
46 B1 B47 -1 1 3.37 -0.01 -0.01
47 B1 B48 -1 1 3.45 -0.38 -0.37
48 B1 B49 -1 1 3.33 -0.17 -0.17
49 B1 B50 -1 1 3.33 -0.17 -0.17
50 B1 B51 -1 1 3.37 0.05 0.05
51 B1 B52 -1 1 3.61 0.14 0.15
52 B1 B53 -1 1 3.42 0.21 0.21
53 B1 B54 -1 1 3.15 -0.18 -0.18
54 B1 B55 -1 1 3.31 0.20 0.21
55 B1 B56 -1 1 3.45 0.34 0.35
56 B1 B57 -1 1 3.32 0.06 0.06
57 B1 B58 -1 1 3.57 0.33 0.34
58 B1 B59 -1 1 3.52 0.04 0.04
59 B1 B60 -1 1 3.50 0.18 0.18
60 B1 B61 -1 1 3.65 0.33 0.33
61 B1 B62 -1 1 3.78 -0.04 -0.05
62 B1 B63 -1 1 4.15 0.02 0.02
63 B1 B64 -1 1 4.31 0.13 0.13
64 B1 B65 -1 1 4.70 -0.18 -0.18
MD 0.09 0.09
MAD 0.21 0.22
RMSD 0.25 0.26