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BUT14DIOL results

Density functional: r2SCAN-3c

Reference values and deviations (result - reference) of the respective functional in kcal/mol.

# Systems Stoichiometry Ref. r2SCAN-3c
1 B1 B2 -1 1 0.15 -0.27
2 B1 B3 -1 1 0.30 0.04
3 B1 B4 -1 1 1.31 -0.13
4 B1 B5 -1 1 1.44 -0.00
5 B1 B6 -1 1 1.72 -0.16
6 B1 B7 -1 1 2.07 -0.62
7 B1 B8 -1 1 1.77 0.19
8 B1 B9 -1 1 2.25 -0.30
9 B1 B10 -1 1 2.03 -0.06
10 B1 B11 -1 1 2.10 -0.14
11 B1 B12 -1 1 2.00 0.04
12 B1 B13 -1 1 2.15 -0.03
13 B1 B14 -1 1 2.22 -0.23
14 B1 B15 -1 1 2.42 -0.34
15 B1 B16 -1 1 2.23 0.11
16 B1 B17 -1 1 2.25 -0.02
17 B1 B18 -1 1 2.58 -0.15
18 B1 B19 -1 1 2.59 -0.29
19 B1 B20 -1 1 2.63 -0.27
20 B1 B21 -1 1 2.48 0.06
21 B1 B22 -1 1 2.74 -0.17
22 B1 B23 -1 1 2.55 0.08
23 B1 B24 -1 1 2.53 0.18
24 B1 B25 -1 1 2.72 -0.07
25 B1 B26 -1 1 2.69 -0.17
26 B1 B27 -1 1 2.49 0.33
27 B1 B28 -1 1 2.72 0.02
28 B1 B29 -1 1 2.83 -0.22
29 B1 B30 -1 1 2.85 -0.28
30 B1 B31 -1 1 2.85 -0.28
31 B1 B32 -1 1 2.52 0.26
32 B1 B33 -1 1 2.63 0.13
33 B1 B34 -1 1 3.10 -0.39
34 B1 B35 -1 1 2.72 -0.14
35 B1 B36 -1 1 2.83 -0.20
36 B1 B37 -1 1 2.79 -0.08
37 B1 B38 -1 1 2.79 0.00
38 B1 B39 -1 1 3.06 -0.18
39 B1 B40 -1 1 3.10 0.10
40 B1 B41 -1 1 3.30 -0.15
41 B1 B42 -1 1 3.15 0.27
42 B1 B43 -1 1 3.29 -0.08
43 B1 B44 -1 1 3.59 -0.30
44 B1 B45 -1 1 3.18 -0.10
45 B1 B46 -1 1 3.18 -0.10
46 B1 B47 -1 1 3.37 -0.26
47 B1 B48 -1 1 3.45 -0.46
48 B1 B49 -1 1 3.33 -0.13
49 B1 B50 -1 1 3.33 -0.13
50 B1 B51 -1 1 3.37 -0.23
51 B1 B52 -1 1 3.61 -0.34
52 B1 B53 -1 1 3.42 -0.02
53 B1 B54 -1 1 3.15 0.08
54 B1 B55 -1 1 3.31 0.07
55 B1 B56 -1 1 3.45 -0.06
56 B1 B57 -1 1 3.32 0.19
57 B1 B58 -1 1 3.57 -0.08
58 B1 B59 -1 1 3.52 -0.01
59 B1 B60 -1 1 3.50 0.03
60 B1 B61 -1 1 3.65 -0.11
61 B1 B62 -1 1 3.78 -0.31
62 B1 B63 -1 1 4.15 -0.07
63 B1 B64 -1 1 4.31 -0.25
64 B1 B65 -1 1 4.70 -0.36
MD -0.10
MAD 0.17
RMSD 0.21