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BUT14DIOL results

Density functional: PW91

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(BJ)
1 B1 B2 -1 1 0.15 -0.05 -0.11
2 B1 B3 -1 1 0.30 0.92 0.86
3 B1 B4 -1 1 1.31 0.61 0.53
4 B1 B5 -1 1 1.44 0.76 0.70
5 B1 B6 -1 1 1.72 0.56 0.44
6 B1 B7 -1 1 2.07 0.20 0.17
7 B1 B8 -1 1 1.77 0.50 0.84
8 B1 B9 -1 1 2.25 0.03 0.29
9 B1 B10 -1 1 2.03 0.26 0.56
10 B1 B11 -1 1 2.10 0.97 1.02
11 B1 B12 -1 1 2.00 1.22 1.31
12 B1 B13 -1 1 2.15 0.27 0.55
13 B1 B14 -1 1 2.22 0.06 0.30
14 B1 B15 -1 1 2.42 0.72 0.74
15 B1 B16 -1 1 2.23 0.19 0.55
16 B1 B17 -1 1 2.25 0.29 0.56
17 B1 B18 -1 1 2.58 -0.08 0.25
18 B1 B19 -1 1 2.59 0.01 0.25
19 B1 B20 -1 1 2.63 0.02 0.23
20 B1 B21 -1 1 2.48 0.11 0.44
21 B1 B22 -1 1 2.74 -0.10 0.22
22 B1 B23 -1 1 2.55 0.14 0.50
23 B1 B24 -1 1 2.53 0.44 0.78
24 B1 B25 -1 1 2.72 -0.17 0.22
25 B1 B26 -1 1 2.69 -0.06 0.24
26 B1 B27 -1 1 2.49 0.22 0.67
27 B1 B28 -1 1 2.72 0.22 0.49
28 B1 B29 -1 1 2.83 0.01 0.21
29 B1 B30 -1 1 2.85 0.04 0.27
30 B1 B31 -1 1 2.85 0.04 0.27
31 B1 B32 -1 1 2.52 0.31 0.71
32 B1 B33 -1 1 2.63 0.02 0.44
33 B1 B34 -1 1 3.10 0.59 0.59
34 B1 B35 -1 1 2.72 -0.10 0.20
35 B1 B36 -1 1 2.83 0.77 0.79
36 B1 B37 -1 1 2.79 -0.18 0.21
37 B1 B38 -1 1 2.79 0.06 0.42
38 B1 B39 -1 1 3.06 0.27 0.42
39 B1 B40 -1 1 3.10 0.52 0.74
40 B1 B41 -1 1 3.30 0.34 0.50
41 B1 B42 -1 1 3.15 0.62 0.79
42 B1 B43 -1 1 3.29 0.28 0.47
43 B1 B44 -1 1 3.59 0.05 0.19
44 B1 B45 -1 1 3.18 0.50 0.67
45 B1 B46 -1 1 3.18 0.50 0.67
46 B1 B47 -1 1 3.37 0.20 0.31
47 B1 B48 -1 1 3.45 0.43 0.38
48 B1 B49 -1 1 3.33 0.38 0.51
49 B1 B50 -1 1 3.33 0.38 0.51
50 B1 B51 -1 1 3.37 0.25 0.40
51 B1 B52 -1 1 3.61 0.05 0.18
52 B1 B53 -1 1 3.42 0.27 0.47
53 B1 B54 -1 1 3.15 0.70 0.90
54 B1 B55 -1 1 3.31 0.20 0.47
55 B1 B56 -1 1 3.45 0.01 0.26
56 B1 B57 -1 1 3.32 0.37 0.68
57 B1 B58 -1 1 3.57 -0.02 0.23
58 B1 B59 -1 1 3.52 0.40 0.56
59 B1 B60 -1 1 3.50 0.17 0.45
60 B1 B61 -1 1 3.65 -0.01 0.24
61 B1 B62 -1 1 3.78 0.22 0.32
62 B1 B63 -1 1 4.15 0.31 0.47
63 B1 B64 -1 1 4.31 0.08 0.21
64 B1 B65 -1 1 4.70 -0.22 -0.12
MD 0.27 0.46
MAD 0.30 0.47
RMSD 0.40 0.53