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BUT14DIOL results

Density functional: TPSS

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 -0.20 -0.14
2 B1 B3 -1 1 0.30 0.70 0.44 0.57
3 B1 B4 -1 1 1.31 0.44 0.10 0.25
4 B1 B5 -1 1 1.44 0.48 0.24 0.29
5 B1 B6 -1 1 1.72 0.43 0.07 0.12
6 B1 B7 -1 1 2.07 0.07 -0.20 -0.02
7 B1 B8 -1 1 1.77 0.02 0.64 0.70
8 B1 B9 -1 1 2.25 -0.35 0.03 0.17
9 B1 B10 -1 1 2.03 -0.16 0.34 0.43
10 B1 B11 -1 1 2.10 0.55 0.52 0.64
11 B1 B12 -1 1 2.00 0.76 0.87 0.95
12 B1 B13 -1 1 2.15 -0.18 0.30 0.40
13 B1 B14 -1 1 2.22 -0.35 0.02 0.15
14 B1 B15 -1 1 2.42 0.38 0.25 0.41
15 B1 B16 -1 1 2.23 -0.31 0.37 0.42
16 B1 B17 -1 1 2.25 -0.12 0.34 0.43
17 B1 B18 -1 1 2.58 -0.52 0.04 0.12
18 B1 B19 -1 1 2.59 -0.34 -0.00 0.13
19 B1 B20 -1 1 2.63 -0.33 -0.02 0.09
20 B1 B21 -1 1 2.48 -0.33 0.27 0.33
21 B1 B22 -1 1 2.74 -0.54 0.02 0.10
22 B1 B23 -1 1 2.55 -0.34 0.34 0.39
23 B1 B24 -1 1 2.53 -0.09 0.54 0.60
24 B1 B25 -1 1 2.72 -0.70 0.02 0.07
25 B1 B26 -1 1 2.69 -0.45 0.05 0.14
26 B1 B27 -1 1 2.49 -0.42 0.49 0.49
27 B1 B28 -1 1 2.72 -0.18 0.28 0.36
28 B1 B29 -1 1 2.83 -0.35 -0.05 0.05
29 B1 B30 -1 1 2.85 -0.34 -0.01 0.12
30 B1 B31 -1 1 2.85 -0.34 -0.01 0.12
31 B1 B32 -1 1 2.52 -0.22 0.54 0.57
32 B1 B33 -1 1 2.63 -0.55 0.26 0.29
33 B1 B34 -1 1 3.10 0.28 0.11 0.27
34 B1 B35 -1 1 2.72 -0.48 0.03 0.10
35 B1 B36 -1 1 2.83 0.43 0.36 0.48
36 B1 B37 -1 1 2.79 -0.72 0.00 0.05
37 B1 B38 -1 1 2.79 -0.43 0.22 0.29
38 B1 B39 -1 1 3.06 -0.13 0.09 0.17
39 B1 B40 -1 1 3.10 0.07 0.46 0.54
40 B1 B41 -1 1 3.30 -0.05 0.16 0.29
41 B1 B42 -1 1 3.15 0.20 0.53 0.59
42 B1 B43 -1 1 3.29 -0.13 0.19 0.28
43 B1 B44 -1 1 3.59 -0.29 -0.12 0.02
44 B1 B45 -1 1 3.18 0.07 0.33 0.40
45 B1 B46 -1 1 3.18 0.07 0.33 0.40
46 B1 B47 -1 1 3.37 -0.13 0.01 0.08
47 B1 B48 -1 1 3.45 0.22 -0.05 0.11
48 B1 B49 -1 1 3.33 0.01 0.23 0.28
49 B1 B50 -1 1 3.33 0.01 0.23 0.28
50 B1 B51 -1 1 3.37 -0.13 0.08 0.15
51 B1 B52 -1 1 3.61 -0.29 -0.14 -0.01
52 B1 B53 -1 1 3.42 -0.14 0.22 0.31
53 B1 B54 -1 1 3.15 0.24 0.64 0.65
54 B1 B55 -1 1 3.31 -0.30 0.27 0.26
55 B1 B56 -1 1 3.45 -0.45 0.04 0.05
56 B1 B57 -1 1 3.32 -0.18 0.47 0.44
57 B1 B58 -1 1 3.57 -0.47 0.02 0.03
58 B1 B59 -1 1 3.52 0.04 0.28 0.36
59 B1 B60 -1 1 3.50 -0.32 0.24 0.24
60 B1 B61 -1 1 3.65 -0.48 0.00 0.02
61 B1 B62 -1 1 3.78 -0.13 -0.03 0.07
62 B1 B63 -1 1 4.15 -0.09 0.15 0.24
63 B1 B64 -1 1 4.31 -0.27 -0.12 -0.01
64 B1 B65 -1 1 4.70 -0.46 -0.34 -0.26
MD -0.13 0.18 0.26
MAD 0.30 0.22 0.28
RMSD 0.35 0.30 0.34