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MCONF results

Density functional: mPWLYP

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 -2.37 -0.23 -0.09
2 1 3 -1 1 1.74 -1.11 -0.32 -0.33
3 1 4 -1 1 1.16 -2.35 -0.14 -0.21
4 1 5 -1 1 2.20 0.19 -0.01 -0.29
5 1 6 -1 1 2.20 -1.38 -0.67 -0.55
6 1 7 -1 1 2.68 -0.20 -0.53 -0.64
7 1 8 -1 1 2.92 -0.19 -0.21 -0.50
8 1 9 -1 1 2.23 -2.70 -0.40 -0.49
9 1 10 -1 1 2.84 -0.66 -0.18 -0.39
10 1 11 -1 1 4.24 0.40 0.28 0.07
11 1 12 -1 1 4.45 0.41 0.06 -0.11
12 1 13 -1 1 3.60 -2.04 0.11 0.11
13 1 14 -1 1 2.25 -3.69 -0.53 -0.50
14 1 15 -1 1 3.74 -2.12 0.05 0.06
15 1 16 -1 1 5.00 -1.24 -0.53 -0.35
16 1 17 -1 1 5.11 0.33 -0.17 -0.22
17 1 18 -1 1 3.18 -3.42 -0.61 -0.53
18 1 19 -1 1 3.83 -1.10 -0.52 -0.73
19 1 20 -1 1 3.80 -2.65 -0.55 -0.62
20 1 21 -1 1 3.11 -4.03 -0.77 -0.74
21 1 22 -1 1 5.27 -0.46 -0.00 -0.12
22 1 23 -1 1 5.31 -0.43 0.00 -0.13
23 1 24 -1 1 4.50 -3.44 -0.30 -0.19
24 1 25 -1 1 3.85 -3.52 -0.43 -0.43
25 1 26 -1 1 4.55 -3.43 -0.31 -0.20
26 1 27 -1 1 4.76 -3.02 -0.81 -0.89
27 1 28 -1 1 4.37 -3.07 -1.02 -0.99
28 1 29 -1 1 5.27 -2.85 0.11 0.19
29 1 30 -1 1 5.67 -1.04 -0.81 -1.05
30 1 31 -1 1 4.86 -3.69 -0.90 -0.91
31 1 32 -1 1 6.24 -2.39 -0.32 -0.31
32 1 33 -1 1 6.26 -2.41 -0.34 -0.33
33 1 34 -1 1 5.85 -2.54 -1.01 -1.04
34 1 35 -1 1 5.37 -3.23 -0.46 -0.46
35 1 36 -1 1 5.53 -3.64 -1.18 -1.17
36 1 37 -1 1 7.53 -0.53 -0.28 -0.43
37 1 38 -1 1 5.88 -4.08 -1.17 -1.19
38 1 39 -1 1 5.58 -3.65 -0.61 -0.61
39 1 40 -1 1 6.98 -3.02 -0.71 -0.61
40 1 41 -1 1 7.07 -3.02 -0.74 -0.64
41 1 42 -1 1 6.39 -3.55 -0.72 -0.71
42 1 43 -1 1 7.32 -3.46 -0.68 -0.61
43 1 44 -1 1 7.39 -3.47 -0.71 -0.64
44 1 45 -1 1 6.18 -3.98 -0.60 -0.58
45 1 46 -1 1 7.82 -2.88 -0.18 -0.09
46 1 47 -1 1 7.89 -2.88 -0.18 -0.09
47 1 48 -1 1 6.74 -4.00 -0.88 -0.88
48 1 49 -1 1 8.19 -3.35 -0.37 -0.28
49 1 50 -1 1 8.20 -3.37 -0.39 -0.30
50 1 51 -1 1 7.28 -4.32 -0.87 -0.86
51 1 52 -1 1 8.75 -3.68 -0.37 -0.27
MD -2.40 -0.45 -0.47
MAD 2.45 0.48 0.48
RMSD 2.77 0.57 0.57