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BUT14DIOL results

Density functional: rPW86PBE

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 -0.01 -0.14 -0.11
2 B1 B3 -1 1 0.30 0.82 0.64 0.71
3 B1 B4 -1 1 1.31 0.53 0.30 0.37
4 B1 B5 -1 1 1.44 0.79 0.62 0.64
5 B1 B6 -1 1 1.72 0.72 0.49 0.48
6 B1 B7 -1 1 2.07 0.18 0.02 0.12
7 B1 B8 -1 1 1.77 0.27 0.74 0.83
8 B1 B9 -1 1 2.25 -0.10 0.22 0.32
9 B1 B10 -1 1 2.03 0.08 0.48 0.57
10 B1 B11 -1 1 2.10 0.78 0.78 0.86
11 B1 B12 -1 1 2.00 0.97 1.04 1.12
12 B1 B13 -1 1 2.15 0.10 0.49 0.57
13 B1 B14 -1 1 2.22 -0.09 0.22 0.31
14 B1 B15 -1 1 2.42 0.60 0.53 0.62
15 B1 B16 -1 1 2.23 -0.00 0.54 0.59
16 B1 B17 -1 1 2.25 0.12 0.48 0.56
17 B1 B18 -1 1 2.58 -0.22 0.25 0.31
18 B1 B19 -1 1 2.59 -0.12 0.17 0.26
19 B1 B20 -1 1 2.63 -0.13 0.13 0.21
20 B1 B21 -1 1 2.48 -0.04 0.45 0.50
21 B1 B22 -1 1 2.74 -0.24 0.23 0.29
22 B1 B23 -1 1 2.55 -0.04 0.50 0.55
23 B1 B24 -1 1 2.53 0.17 0.65 0.74
24 B1 B25 -1 1 2.72 -0.36 0.25 0.27
25 B1 B26 -1 1 2.69 -0.18 0.24 0.30
26 B1 B27 -1 1 2.49 -0.06 0.66 0.68
27 B1 B28 -1 1 2.72 0.06 0.43 0.50
28 B1 B29 -1 1 2.83 -0.14 0.12 0.19
29 B1 B30 -1 1 2.85 -0.11 0.17 0.26
30 B1 B31 -1 1 2.85 -0.11 0.17 0.26
31 B1 B32 -1 1 2.52 0.08 0.68 0.73
32 B1 B33 -1 1 2.63 -0.20 0.46 0.48
33 B1 B34 -1 1 3.10 0.44 0.33 0.44
34 B1 B35 -1 1 2.72 -0.21 0.22 0.27
35 B1 B36 -1 1 2.83 0.60 0.55 0.64
36 B1 B37 -1 1 2.79 -0.38 0.23 0.25
37 B1 B38 -1 1 2.79 -0.12 0.41 0.46
38 B1 B39 -1 1 3.06 0.10 0.30 0.34
39 B1 B40 -1 1 3.10 0.18 0.48 0.56
40 B1 B41 -1 1 3.30 0.06 0.24 0.34
41 B1 B42 -1 1 3.15 0.30 0.54 0.62
42 B1 B43 -1 1 3.29 -0.00 0.24 0.33
43 B1 B44 -1 1 3.59 -0.17 -0.02 0.08
44 B1 B45 -1 1 3.18 0.31 0.54 0.57
45 B1 B46 -1 1 3.18 0.31 0.54 0.57
46 B1 B47 -1 1 3.37 0.08 0.21 0.25
47 B1 B48 -1 1 3.45 0.35 0.16 0.26
48 B1 B49 -1 1 3.33 0.22 0.41 0.44
49 B1 B50 -1 1 3.33 0.22 0.41 0.44
50 B1 B51 -1 1 3.37 0.10 0.29 0.33
51 B1 B52 -1 1 3.61 -0.17 -0.03 0.06
52 B1 B53 -1 1 3.42 -0.03 0.25 0.33
53 B1 B54 -1 1 3.15 0.46 0.77 0.80
54 B1 B55 -1 1 3.31 -0.03 0.43 0.43
55 B1 B56 -1 1 3.45 -0.18 0.23 0.22
56 B1 B57 -1 1 3.32 0.09 0.61 0.60
57 B1 B58 -1 1 3.57 -0.21 0.20 0.20
58 B1 B59 -1 1 3.52 0.17 0.35 0.43
59 B1 B60 -1 1 3.50 -0.06 0.40 0.40
60 B1 B61 -1 1 3.65 -0.22 0.19 0.19
61 B1 B62 -1 1 3.78 0.06 0.17 0.22
62 B1 B63 -1 1 4.15 0.08 0.29 0.35
63 B1 B64 -1 1 4.31 -0.11 0.04 0.10
64 B1 B65 -1 1 4.70 -0.44 -0.31 -0.28
MD 0.09 0.36 0.41
MAD 0.23 0.37 0.42
RMSD 0.32 0.43 0.47