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BUT14DIOL results

Density functional: ωB97X-D3

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. D3(0)
1 B1 B2 -1 1 0.15 -0.12
2 B1 B3 -1 1 0.30 0.24
3 B1 B4 -1 1 1.31 0.15
4 B1 B5 -1 1 1.44 0.27
5 B1 B6 -1 1 1.72 0.15
6 B1 B7 -1 1 2.07 -0.04
7 B1 B8 -1 1 1.77 0.30
8 B1 B9 -1 1 2.25 -0.01
9 B1 B10 -1 1 2.03 0.13
10 B1 B11 -1 1 2.10 0.30
11 B1 B12 -1 1 2.00 0.43
12 B1 B13 -1 1 2.15 0.10
13 B1 B14 -1 1 2.22 -0.02
14 B1 B15 -1 1 2.42 0.15
15 B1 B16 -1 1 2.23 0.14
16 B1 B17 -1 1 2.25 0.16
17 B1 B18 -1 1 2.58 -0.02
18 B1 B19 -1 1 2.59 -0.00
19 B1 B20 -1 1 2.63 0.01
20 B1 B21 -1 1 2.48 0.11
21 B1 B22 -1 1 2.74 -0.04
22 B1 B23 -1 1 2.55 0.13
23 B1 B24 -1 1 2.53 0.21
24 B1 B25 -1 1 2.72 -0.09
25 B1 B26 -1 1 2.69 0.00
26 B1 B27 -1 1 2.49 0.09
27 B1 B28 -1 1 2.72 0.11
28 B1 B29 -1 1 2.83 -0.05
29 B1 B30 -1 1 2.85 0.00
30 B1 B31 -1 1 2.85 -0.00
31 B1 B32 -1 1 2.52 0.22
32 B1 B33 -1 1 2.63 0.04
33 B1 B34 -1 1 3.10 0.04
34 B1 B35 -1 1 2.72 0.01
35 B1 B36 -1 1 2.83 0.22
36 B1 B37 -1 1 2.79 -0.09
37 B1 B38 -1 1 2.79 0.06
38 B1 B39 -1 1 3.06 -0.00
39 B1 B40 -1 1 3.10 0.21
40 B1 B41 -1 1 3.30 0.05
41 B1 B42 -1 1 3.15 0.26
42 B1 B43 -1 1 3.29 0.11
43 B1 B44 -1 1 3.59 -0.12
44 B1 B45 -1 1 3.18 0.13
45 B1 B46 -1 1 3.18 0.13
46 B1 B47 -1 1 3.37 -0.07
47 B1 B48 -1 1 3.45 -0.01
48 B1 B49 -1 1 3.33 0.06
49 B1 B50 -1 1 3.33 0.06
50 B1 B51 -1 1 3.37 0.03
51 B1 B52 -1 1 3.61 -0.07
52 B1 B53 -1 1 3.42 0.10
53 B1 B54 -1 1 3.15 0.28
54 B1 B55 -1 1 3.31 0.09
55 B1 B56 -1 1 3.45 0.00
56 B1 B57 -1 1 3.32 0.19
57 B1 B58 -1 1 3.57 -0.02
58 B1 B59 -1 1 3.52 0.20
59 B1 B60 -1 1 3.50 0.07
60 B1 B61 -1 1 3.65 -0.04
61 B1 B62 -1 1 3.78 -0.07
62 B1 B63 -1 1 4.15 0.00
63 B1 B64 -1 1 4.31 -0.10
64 B1 B65 -1 1 4.70 -0.19
MD 0.07
MAD 0.11
RMSD 0.14