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MCONF results

Density functional: B3LYP-NL

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. VV10
1 1 2 -1 1 0.39 0.11
2 1 3 -1 1 1.74 -0.11
3 1 4 -1 1 1.16 0.12
4 1 5 -1 1 2.20 -0.18
5 1 6 -1 1 2.20 -0.01
6 1 7 -1 1 2.68 -0.35
7 1 8 -1 1 2.92 -0.34
8 1 9 -1 1 2.23 -0.04
9 1 10 -1 1 2.84 -0.11
10 1 11 -1 1 4.24 0.02
11 1 12 -1 1 4.45 -0.00
12 1 13 -1 1 3.60 0.39
13 1 14 -1 1 2.25 0.10
14 1 15 -1 1 3.74 0.36
15 1 16 -1 1 5.00 0.23
16 1 17 -1 1 5.11 -0.02
17 1 18 -1 1 3.18 0.04
18 1 19 -1 1 3.83 -0.32
19 1 20 -1 1 3.80 0.11
20 1 21 -1 1 3.11 -0.05
21 1 22 -1 1 5.27 0.16
22 1 23 -1 1 5.31 0.18
23 1 24 -1 1 4.50 0.35
24 1 25 -1 1 3.85 0.00
25 1 26 -1 1 4.55 0.34
26 1 27 -1 1 4.76 -0.05
27 1 28 -1 1 4.37 0.00
28 1 29 -1 1 5.27 0.42
29 1 30 -1 1 5.67 -0.45
30 1 31 -1 1 4.86 0.03
31 1 32 -1 1 6.24 0.38
32 1 33 -1 1 6.26 0.37
33 1 34 -1 1 5.85 -0.14
34 1 35 -1 1 5.37 0.08
35 1 36 -1 1 5.53 -0.10
36 1 37 -1 1 7.53 -0.01
37 1 38 -1 1 5.88 -0.13
38 1 39 -1 1 5.58 0.14
39 1 40 -1 1 6.98 0.27
40 1 41 -1 1 7.07 0.30
41 1 42 -1 1 6.39 -0.05
42 1 43 -1 1 7.32 0.27
43 1 44 -1 1 7.39 0.26
44 1 45 -1 1 6.18 0.12
45 1 46 -1 1 7.82 0.41
46 1 47 -1 1 7.89 0.38
47 1 48 -1 1 6.74 -0.01
48 1 49 -1 1 8.19 0.39
49 1 50 -1 1 8.20 0.39
50 1 51 -1 1 7.28 -0.04
51 1 52 -1 1 8.75 0.38
MD 0.09
MAD 0.19
RMSD 0.24