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MCONF results

Density functional: B97-2

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 1 2 -1 1 0.39 -2.16 0.60 0.65
2 1 3 -1 1 1.74 -0.94 -0.09 -0.03
3 1 4 -1 1 1.16 -2.57 0.32 0.15
4 1 5 -1 1 2.20 0.20 -0.00 -0.37
5 1 6 -1 1 2.20 -0.84 -0.28 0.12
6 1 7 -1 1 2.68 0.19 -0.40 -0.28
7 1 8 -1 1 2.92 -0.09 -0.14 -0.52
8 1 9 -1 1 2.23 -2.80 0.19 -0.02
9 1 10 -1 1 2.84 -0.73 -0.29 -0.51
10 1 11 -1 1 4.24 0.22 0.12 -0.04
11 1 12 -1 1 4.45 0.29 0.10 -0.11
12 1 13 -1 1 3.60 -2.44 0.46 0.47
13 1 14 -1 1 2.25 -3.66 0.38 0.36
14 1 15 -1 1 3.74 -2.47 0.46 0.48
15 1 16 -1 1 5.00 -0.86 -0.18 0.37
16 1 17 -1 1 5.11 0.60 -0.14 0.16
17 1 18 -1 1 3.18 -3.27 0.28 0.28
18 1 19 -1 1 3.83 -1.08 -0.49 -0.76
19 1 20 -1 1 3.80 -2.72 -0.12 -0.20
20 1 21 -1 1 3.11 -3.90 0.26 0.20
21 1 22 -1 1 5.27 -0.69 -0.18 -0.23
22 1 23 -1 1 5.31 -0.67 -0.17 -0.22
23 1 24 -1 1 4.50 -3.60 0.48 0.63
24 1 25 -1 1 3.85 -3.62 0.13 -0.05
25 1 26 -1 1 4.55 -3.55 0.52 0.67
26 1 27 -1 1 4.76 -2.98 -0.25 -0.37
27 1 28 -1 1 4.37 -2.85 -0.10 -0.08
28 1 29 -1 1 5.27 -3.26 0.42 0.46
29 1 30 -1 1 5.67 -0.71 -0.58 -0.66
30 1 31 -1 1 4.86 -3.59 -0.09 -0.06
31 1 32 -1 1 6.24 -2.64 0.02 0.12
32 1 33 -1 1 6.26 -2.65 0.00 0.10
33 1 34 -1 1 5.85 -2.22 -0.46 -0.36
34 1 35 -1 1 5.37 -3.33 -0.21 -0.23
35 1 36 -1 1 5.53 -3.45 -0.32 -0.28
36 1 37 -1 1 7.53 -0.56 -0.26 -0.14
37 1 38 -1 1 5.88 -3.87 -0.23 -0.24
38 1 39 -1 1 5.58 -3.67 -0.06 -0.06
39 1 40 -1 1 6.98 -3.08 -0.03 0.22
40 1 41 -1 1 7.07 -3.07 -0.05 0.20
41 1 42 -1 1 6.39 -3.55 -0.34 -0.40
42 1 43 -1 1 7.32 -3.54 0.02 0.23
43 1 44 -1 1 7.39 -3.52 0.04 0.25
44 1 45 -1 1 6.18 -4.04 0.00 -0.01
45 1 46 -1 1 7.82 -3.17 -0.03 0.13
46 1 47 -1 1 7.89 -3.18 -0.05 0.12
47 1 48 -1 1 6.74 -3.95 -0.22 -0.26
48 1 49 -1 1 8.19 -3.58 0.08 0.25
49 1 50 -1 1 8.20 -3.58 0.07 0.26
50 1 51 -1 1 7.28 -4.28 -0.15 -0.19
51 1 52 -1 1 8.75 -3.93 0.14 0.31
MD -2.42 -0.02 0.01
MAD 2.48 0.22 0.27
RMSD 2.81 0.27 0.33