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BUT14DIOL results

Density functional: B1LYP

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) D3(BJ)
1 B1 B2 -1 1 0.15 0.11 -0.06 -0.04
2 B1 B3 -1 1 0.30 0.61 0.22 0.42
3 B1 B4 -1 1 1.31 0.61 0.11 0.34
4 B1 B5 -1 1 1.44 0.78 0.34 0.51
5 B1 B6 -1 1 1.72 0.80 0.28 0.41
6 B1 B7 -1 1 2.07 0.28 -0.05 0.20
7 B1 B8 -1 1 1.77 -0.41 0.26 0.43
8 B1 B9 -1 1 2.25 -0.49 -0.03 0.16
9 B1 B10 -1 1 2.03 -0.45 0.12 0.30
10 B1 B11 -1 1 2.10 0.38 0.38 0.46
11 B1 B12 -1 1 2.00 0.45 0.57 0.63
12 B1 B13 -1 1 2.15 -0.41 0.12 0.31
13 B1 B14 -1 1 2.22 -0.45 -0.01 0.19
14 B1 B15 -1 1 2.42 0.33 0.24 0.34
15 B1 B16 -1 1 2.23 -0.64 0.12 0.26
16 B1 B17 -1 1 2.25 -0.37 0.13 0.32
17 B1 B18 -1 1 2.58 -0.69 -0.02 0.13
18 B1 B19 -1 1 2.59 -0.42 -0.03 0.18
19 B1 B20 -1 1 2.63 -0.37 -0.04 0.17
20 B1 B21 -1 1 2.48 -0.62 0.05 0.21
21 B1 B22 -1 1 2.74 -0.73 -0.06 0.09
22 B1 B23 -1 1 2.55 -0.68 0.10 0.23
23 B1 B24 -1 1 2.53 -0.47 0.22 0.38
24 B1 B25 -1 1 2.72 -0.83 0.03 0.16
25 B1 B26 -1 1 2.69 -0.63 -0.04 0.13
26 B1 B27 -1 1 2.49 -0.83 0.20 0.31
27 B1 B28 -1 1 2.72 -0.40 0.12 0.28
28 B1 B29 -1 1 2.83 -0.36 -0.03 0.17
29 B1 B30 -1 1 2.85 -0.43 -0.05 0.16
30 B1 B31 -1 1 2.85 -0.43 -0.05 0.16
31 B1 B32 -1 1 2.52 -0.67 0.19 0.32
32 B1 B33 -1 1 2.63 -0.82 0.13 0.25
33 B1 B34 -1 1 3.10 0.27 0.09 0.26
34 B1 B35 -1 1 2.72 -0.64 -0.05 0.12
35 B1 B36 -1 1 2.83 0.35 0.26 0.40
36 B1 B37 -1 1 2.79 -0.84 0.02 0.15
37 B1 B38 -1 1 2.79 -0.72 0.04 0.18
38 B1 B39 -1 1 3.06 -0.26 0.04 0.12
39 B1 B40 -1 1 3.10 -0.37 0.08 0.19
40 B1 B41 -1 1 3.30 -0.32 -0.03 0.10
41 B1 B42 -1 1 3.15 -0.18 0.19 0.29
42 B1 B43 -1 1 3.29 -0.42 -0.04 0.08
43 B1 B44 -1 1 3.59 -0.44 -0.19 -0.04
44 B1 B45 -1 1 3.18 -0.15 0.18 0.24
45 B1 B46 -1 1 3.18 -0.15 0.18 0.24
46 B1 B47 -1 1 3.37 -0.19 -0.00 0.09
47 B1 B48 -1 1 3.45 0.33 0.01 0.21
48 B1 B49 -1 1 3.33 -0.13 0.13 0.21
49 B1 B50 -1 1 3.33 -0.13 0.13 0.21
50 B1 B51 -1 1 3.37 -0.23 0.06 0.12
51 B1 B52 -1 1 3.61 -0.40 -0.17 -0.03
52 B1 B53 -1 1 3.42 -0.45 -0.02 0.10
53 B1 B54 -1 1 3.15 -0.12 0.35 0.38
54 B1 B55 -1 1 3.31 -0.58 0.09 0.12
55 B1 B56 -1 1 3.45 -0.60 -0.01 0.03
56 B1 B57 -1 1 3.32 -0.58 0.18 0.21
57 B1 B58 -1 1 3.57 -0.62 -0.02 0.02
58 B1 B59 -1 1 3.52 -0.16 0.12 0.24
59 B1 B60 -1 1 3.50 -0.59 0.07 0.11
60 B1 B61 -1 1 3.65 -0.63 -0.04 0.01
61 B1 B62 -1 1 3.78 -0.18 -0.04 0.09
62 B1 B63 -1 1 4.15 -0.23 0.01 0.19
63 B1 B64 -1 1 4.31 -0.30 -0.13 0.05
64 B1 B65 -1 1 4.70 -0.45 -0.25 -0.18
MD -0.29 0.07 0.20
MAD 0.45 0.12 0.21
RMSD 0.50 0.16 0.25