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MCONF results

Density functional: rPW86PBE

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 -1.77 0.23 0.30
2 1 3 -1 1 1.74 -0.89 -0.15 -0.19
3 1 4 -1 1 1.16 -1.81 0.24 0.13
4 1 5 -1 1 2.20 0.09 -0.10 -0.34
5 1 6 -1 1 2.20 -1.22 -0.52 -0.48
6 1 7 -1 1 2.68 -0.26 -0.55 -0.66
7 1 8 -1 1 2.92 -0.23 -0.25 -0.50
8 1 9 -1 1 2.23 -2.12 0.01 -0.11
9 1 10 -1 1 2.84 -0.65 -0.19 -0.42
10 1 11 -1 1 4.24 0.61 0.49 0.34
11 1 12 -1 1 4.45 0.57 0.22 0.12
12 1 13 -1 1 3.60 -1.22 0.76 0.75
13 1 14 -1 1 2.25 -2.87 0.06 0.02
14 1 15 -1 1 3.74 -1.29 0.71 0.70
15 1 16 -1 1 5.00 -0.78 -0.10 0.02
16 1 17 -1 1 5.11 0.56 0.10 0.07
17 1 18 -1 1 3.18 -2.69 -0.08 -0.07
18 1 19 -1 1 3.83 -1.07 -0.50 -0.73
19 1 20 -1 1 3.80 -2.18 -0.21 -0.34
20 1 21 -1 1 3.11 -3.19 -0.15 -0.20
21 1 22 -1 1 5.27 -0.16 0.27 0.15
22 1 23 -1 1 5.31 -0.14 0.27 0.14
23 1 24 -1 1 4.50 -2.34 0.55 0.60
24 1 25 -1 1 3.85 -2.91 -0.01 -0.12
25 1 26 -1 1 4.55 -2.33 0.56 0.61
26 1 27 -1 1 4.76 -2.52 -0.45 -0.59
27 1 28 -1 1 4.37 -2.50 -0.60 -0.63
28 1 29 -1 1 5.27 -1.99 0.77 0.77
29 1 30 -1 1 5.67 -0.95 -0.72 -0.95
30 1 31 -1 1 4.86 -3.00 -0.40 -0.48
31 1 32 -1 1 6.24 -1.63 0.29 0.26
32 1 33 -1 1 6.26 -1.65 0.27 0.24
33 1 34 -1 1 5.85 -2.15 -0.71 -0.79
34 1 35 -1 1 5.37 -2.73 -0.12 -0.24
35 1 36 -1 1 5.53 -3.00 -0.71 -0.76
36 1 37 -1 1 7.53 -0.17 0.06 -0.06
37 1 38 -1 1 5.88 -3.35 -0.64 -0.74
38 1 39 -1 1 5.58 -3.03 -0.18 -0.28
39 1 40 -1 1 6.98 -2.14 0.01 0.05
40 1 41 -1 1 7.07 -2.13 -0.02 0.03
41 1 42 -1 1 6.39 -3.03 -0.35 -0.48
42 1 43 -1 1 7.32 -2.48 0.10 0.10
43 1 44 -1 1 7.39 -2.49 0.07 0.08
44 1 45 -1 1 6.18 -3.28 -0.11 -0.21
45 1 46 -1 1 7.82 -2.09 0.45 0.42
46 1 47 -1 1 7.89 -2.10 0.43 0.41
47 1 48 -1 1 6.74 -3.34 -0.42 -0.53
48 1 49 -1 1 8.19 -2.43 0.35 0.34
49 1 50 -1 1 8.20 -2.46 0.32 0.32
50 1 51 -1 1 7.28 -3.60 -0.36 -0.47
51 1 52 -1 1 8.75 -2.70 0.39 0.39
MD -1.83 -0.01 -0.08
MAD 1.90 0.33 0.37
RMSD 2.15 0.40 0.44