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BUT14DIOL results

Density functional: B3PW91

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 -0.00 -0.24 -0.17
2 B1 B3 -1 1 0.30 0.67 0.27 0.48
3 B1 B4 -1 1 1.31 0.55 0.04 0.27
4 B1 B5 -1 1 1.44 0.61 0.22 0.34
5 B1 B6 -1 1 1.72 0.50 -0.04 0.08
6 B1 B7 -1 1 2.07 0.12 -0.26 0.01
7 B1 B8 -1 1 1.77 -0.29 0.52 0.63
8 B1 B9 -1 1 2.25 -0.59 -0.08 0.10
9 B1 B10 -1 1 2.03 -0.43 0.23 0.37
10 B1 B11 -1 1 2.10 0.40 0.37 0.52
11 B1 B12 -1 1 2.00 0.58 0.73 0.82
12 B1 B13 -1 1 2.15 -0.43 0.20 0.34
13 B1 B14 -1 1 2.22 -0.56 -0.06 0.11
14 B1 B15 -1 1 2.42 0.26 0.10 0.29
15 B1 B16 -1 1 2.23 -0.64 0.24 0.32
16 B1 B17 -1 1 2.25 -0.37 0.21 0.36
17 B1 B18 -1 1 2.58 -0.80 -0.06 0.05
18 B1 B19 -1 1 2.59 -0.54 -0.10 0.08
19 B1 B20 -1 1 2.63 -0.51 -0.12 0.05
20 B1 B21 -1 1 2.48 -0.66 0.12 0.21
21 B1 B22 -1 1 2.74 -0.84 -0.10 0.02
22 B1 B23 -1 1 2.55 -0.68 0.21 0.29
23 B1 B24 -1 1 2.53 -0.36 0.46 0.56
24 B1 B25 -1 1 2.72 -0.97 -0.01 0.06
25 B1 B26 -1 1 2.69 -0.74 -0.07 0.05
26 B1 B27 -1 1 2.49 -0.81 0.38 0.41
27 B1 B28 -1 1 2.72 -0.42 0.19 0.30
28 B1 B29 -1 1 2.83 -0.52 -0.14 0.01
29 B1 B30 -1 1 2.85 -0.54 -0.11 0.07
30 B1 B31 -1 1 2.85 -0.54 -0.11 0.07
31 B1 B32 -1 1 2.52 -0.60 0.41 0.47
32 B1 B33 -1 1 2.63 -0.87 0.20 0.25
33 B1 B34 -1 1 3.10 0.13 -0.10 0.12
34 B1 B35 -1 1 2.72 -0.77 -0.09 0.02
35 B1 B36 -1 1 2.83 0.28 0.18 0.35
36 B1 B37 -1 1 2.79 -0.98 -0.02 0.05
37 B1 B38 -1 1 2.79 -0.75 0.10 0.20
38 B1 B39 -1 1 3.06 -0.34 -0.04 0.06
39 B1 B40 -1 1 3.10 -0.14 0.38 0.49
40 B1 B41 -1 1 3.30 -0.22 0.07 0.23
41 B1 B42 -1 1 3.15 0.06 0.50 0.59
42 B1 B43 -1 1 3.29 -0.26 0.16 0.28
43 B1 B44 -1 1 3.59 -0.42 -0.18 0.00
44 B1 B45 -1 1 3.18 -0.18 0.17 0.25
45 B1 B46 -1 1 3.18 -0.18 0.17 0.25
46 B1 B47 -1 1 3.37 -0.35 -0.16 -0.06
47 B1 B48 -1 1 3.45 0.08 -0.30 -0.07
48 B1 B49 -1 1 3.33 -0.24 0.05 0.12
49 B1 B50 -1 1 3.33 -0.24 0.05 0.12
50 B1 B51 -1 1 3.37 -0.34 -0.04 0.04
51 B1 B52 -1 1 3.61 -0.39 -0.18 -0.01
52 B1 B53 -1 1 3.42 -0.29 0.20 0.31
53 B1 B54 -1 1 3.15 -0.04 0.49 0.51
54 B1 B55 -1 1 3.31 -0.61 0.14 0.14
55 B1 B56 -1 1 3.45 -0.70 -0.06 -0.04
56 B1 B57 -1 1 3.32 -0.53 0.33 0.31
57 B1 B58 -1 1 3.57 -0.72 -0.07 -0.05
58 B1 B59 -1 1 3.52 -0.04 0.28 0.39
59 B1 B60 -1 1 3.50 -0.63 0.12 0.12
60 B1 B61 -1 1 3.65 -0.74 -0.10 -0.07
61 B1 B62 -1 1 3.78 -0.33 -0.19 -0.06
62 B1 B63 -1 1 4.15 -0.24 0.06 0.20
63 B1 B64 -1 1 4.31 -0.38 -0.19 -0.02
64 B1 B65 -1 1 4.70 -0.52 -0.36 -0.26
MD -0.33 0.08 0.19
MAD 0.46 0.19 0.22
RMSD 0.52 0.24 0.29