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BUT14DIOL results

Density functional: SCAN

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 -0.09 -0.09 -0.11
2 B1 B3 -1 1 0.30 0.25 0.26 0.22
3 B1 B4 -1 1 1.31 0.17 0.19 0.14
4 B1 B5 -1 1 1.44 0.10 0.13 0.07
5 B1 B6 -1 1 1.72 0.06 0.11 0.02
6 B1 B7 -1 1 2.07 -0.14 -0.09 -0.15
7 B1 B8 -1 1 1.77 0.40 0.50 0.54
8 B1 B9 -1 1 2.25 0.19 0.30 0.29
9 B1 B10 -1 1 2.03 0.31 0.41 0.43
10 B1 B11 -1 1 2.10 0.48 0.49 0.50
11 B1 B12 -1 1 2.00 0.58 0.58 0.61
12 B1 B13 -1 1 2.15 0.30 0.39 0.41
13 B1 B14 -1 1 2.22 0.24 0.33 0.34
14 B1 B15 -1 1 2.42 0.41 0.43 0.42
15 B1 B16 -1 1 2.23 0.36 0.50 0.50
16 B1 B17 -1 1 2.25 0.32 0.42 0.43
17 B1 B18 -1 1 2.58 0.24 0.39 0.37
18 B1 B19 -1 1 2.59 0.18 0.29 0.28
19 B1 B20 -1 1 2.63 0.15 0.26 0.24
20 B1 B21 -1 1 2.48 0.29 0.44 0.43
21 B1 B22 -1 1 2.74 0.22 0.37 0.35
22 B1 B23 -1 1 2.55 0.32 0.47 0.47
23 B1 B24 -1 1 2.53 0.40 0.50 0.54
24 B1 B25 -1 1 2.72 0.26 0.46 0.42
25 B1 B26 -1 1 2.69 0.25 0.39 0.37
26 B1 B27 -1 1 2.49 0.43 0.63 0.62
27 B1 B28 -1 1 2.72 0.31 0.41 0.42
28 B1 B29 -1 1 2.83 0.19 0.29 0.27
29 B1 B30 -1 1 2.85 0.22 0.32 0.31
30 B1 B31 -1 1 2.85 0.22 0.32 0.31
31 B1 B32 -1 1 2.52 0.40 0.54 0.56
32 B1 B33 -1 1 2.63 0.32 0.52 0.50
33 B1 B34 -1 1 3.10 0.35 0.37 0.35
34 B1 B35 -1 1 2.72 0.22 0.37 0.34
35 B1 B36 -1 1 2.83 0.40 0.40 0.40
36 B1 B37 -1 1 2.79 0.28 0.48 0.44
37 B1 B38 -1 1 2.79 0.28 0.43 0.43
38 B1 B39 -1 1 3.06 0.39 0.47 0.45
39 B1 B40 -1 1 3.10 0.49 0.55 0.58
40 B1 B41 -1 1 3.30 0.37 0.43 0.43
41 B1 B42 -1 1 3.15 0.59 0.60 0.65
42 B1 B43 -1 1 3.29 0.42 0.48 0.50
43 B1 B44 -1 1 3.59 0.35 0.40 0.40
44 B1 B45 -1 1 3.18 0.37 0.45 0.44
45 B1 B46 -1 1 3.18 0.37 0.45 0.44
46 B1 B47 -1 1 3.37 0.32 0.38 0.36
47 B1 B48 -1 1 3.45 0.23 0.24 0.21
48 B1 B49 -1 1 3.33 0.36 0.42 0.41
49 B1 B50 -1 1 3.33 0.36 0.42 0.41
50 B1 B51 -1 1 3.37 0.32 0.40 0.38
51 B1 B52 -1 1 3.61 0.29 0.35 0.35
52 B1 B53 -1 1 3.42 0.48 0.54 0.56
53 B1 B54 -1 1 3.15 0.45 0.52 0.53
54 B1 B55 -1 1 3.31 0.40 0.54 0.51
55 B1 B56 -1 1 3.45 0.32 0.46 0.42
56 B1 B57 -1 1 3.32 0.43 0.57 0.56
57 B1 B58 -1 1 3.57 0.35 0.49 0.45
58 B1 B59 -1 1 3.52 0.47 0.51 0.53
59 B1 B60 -1 1 3.50 0.40 0.53 0.51
60 B1 B61 -1 1 3.65 0.36 0.49 0.46
61 B1 B62 -1 1 3.78 0.32 0.39 0.36
62 B1 B63 -1 1 4.15 0.37 0.44 0.43
63 B1 B64 -1 1 4.31 0.28 0.36 0.33
64 B1 B65 -1 1 4.70 0.08 0.15 0.12
MD 0.31 0.40 0.39
MAD 0.32 0.41 0.40
RMSD 0.34 0.42 0.42