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BUT14DIOL results

Density functional: PWPB95

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 -0.07 -0.13 -0.10
2 B1 B3 -1 1 0.30 -0.30 -0.44 -0.33
3 B1 B4 -1 1 1.31 -0.34 -0.52 -0.38
4 B1 B5 -1 1 1.44 -0.41 -0.58 -0.45
5 B1 B6 -1 1 1.72 -0.35 -0.54 -0.40
6 B1 B7 -1 1 2.07 -0.64 -0.77 -0.64
7 B1 B8 -1 1 1.77 -0.42 -0.18 -0.23
8 B1 B9 -1 1 2.25 -0.54 -0.38 -0.38
9 B1 B10 -1 1 2.03 -0.46 -0.27 -0.30
10 B1 B11 -1 1 2.10 -0.43 -0.43 -0.41
11 B1 B12 -1 1 2.00 -0.29 -0.25 -0.26
12 B1 B13 -1 1 2.15 -0.44 -0.26 -0.28
13 B1 B14 -1 1 2.22 -0.48 -0.34 -0.34
14 B1 B15 -1 1 2.42 -0.33 -0.37 -0.32
15 B1 B16 -1 1 2.23 -0.52 -0.26 -0.31
16 B1 B17 -1 1 2.25 -0.47 -0.31 -0.31
17 B1 B18 -1 1 2.58 -0.57 -0.35 -0.38
18 B1 B19 -1 1 2.59 -0.53 -0.40 -0.39
19 B1 B20 -1 1 2.63 -0.55 -0.44 -0.42
20 B1 B21 -1 1 2.48 -0.59 -0.37 -0.40
21 B1 B22 -1 1 2.74 -0.61 -0.40 -0.42
22 B1 B23 -1 1 2.55 -0.54 -0.29 -0.34
23 B1 B24 -1 1 2.53 -0.43 -0.19 -0.24
24 B1 B25 -1 1 2.72 -0.48 -0.20 -0.25
25 B1 B26 -1 1 2.69 -0.60 -0.41 -0.42
26 B1 B27 -1 1 2.49 -0.45 -0.11 -0.19
27 B1 B28 -1 1 2.72 -0.48 -0.30 -0.32
28 B1 B29 -1 1 2.83 -0.53 -0.43 -0.40
29 B1 B30 -1 1 2.85 -0.53 -0.40 -0.39
30 B1 B31 -1 1 2.85 -0.53 -0.40 -0.39
31 B1 B32 -1 1 2.52 -0.51 -0.22 -0.29
32 B1 B33 -1 1 2.63 -0.46 -0.15 -0.21
33 B1 B34 -1 1 3.10 -0.36 -0.42 -0.35
34 B1 B35 -1 1 2.72 -0.62 -0.43 -0.44
35 B1 B36 -1 1 2.83 -0.38 -0.42 -0.37
36 B1 B37 -1 1 2.79 -0.49 -0.21 -0.26
37 B1 B38 -1 1 2.79 -0.58 -0.33 -0.37
38 B1 B39 -1 1 3.06 -0.43 -0.34 -0.35
39 B1 B40 -1 1 3.10 -0.41 -0.26 -0.29
40 B1 B41 -1 1 3.30 -0.45 -0.36 -0.37
41 B1 B42 -1 1 3.15 -0.33 -0.20 -0.24
42 B1 B43 -1 1 3.29 -0.44 -0.32 -0.34
43 B1 B44 -1 1 3.59 -0.46 -0.38 -0.37
44 B1 B45 -1 1 3.18 -0.44 -0.34 -0.36
45 B1 B46 -1 1 3.18 -0.44 -0.34 -0.36
46 B1 B47 -1 1 3.37 -0.49 -0.44 -0.42
47 B1 B48 -1 1 3.45 -0.47 -0.58 -0.48
48 B1 B49 -1 1 3.33 -0.46 -0.38 -0.38
49 B1 B50 -1 1 3.33 -0.46 -0.38 -0.38
50 B1 B51 -1 1 3.37 -0.46 -0.37 -0.37
51 B1 B52 -1 1 3.61 -0.50 -0.42 -0.42
52 B1 B53 -1 1 3.42 -0.39 -0.25 -0.28
53 B1 B54 -1 1 3.15 -0.40 -0.25 -0.30
54 B1 B55 -1 1 3.31 -0.54 -0.33 -0.38
55 B1 B56 -1 1 3.45 -0.56 -0.38 -0.42
56 B1 B57 -1 1 3.32 -0.52 -0.28 -0.35
57 B1 B58 -1 1 3.57 -0.55 -0.37 -0.41
58 B1 B59 -1 1 3.52 -0.39 -0.30 -0.32
59 B1 B60 -1 1 3.50 -0.54 -0.33 -0.38
60 B1 B61 -1 1 3.65 -0.56 -0.38 -0.42
61 B1 B62 -1 1 3.78 -0.51 -0.48 -0.45
62 B1 B63 -1 1 4.15 -0.53 -0.46 -0.44
63 B1 B64 -1 1 4.31 -0.59 -0.55 -0.51
64 B1 B65 -1 1 4.70 -0.53 -0.47 -0.47
MD -0.47 -0.36 -0.36
MAD 0.47 0.36 0.36
RMSD 0.48 0.38 0.37