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MCONF results

Density functional: MPW1KCIS

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 -2.17 0.38 0.53
2 1 3 -1 1 1.74 -0.94 -0.15 -0.07
3 1 4 -1 1 1.16 -2.46 0.22 0.09
4 1 5 -1 1 2.20 0.16 -0.03 -0.42
5 1 6 -1 1 2.20 -1.02 -0.50 -0.07
6 1 7 -1 1 2.68 0.01 -0.54 -0.47
7 1 8 -1 1 2.92 -0.14 -0.18 -0.57
8 1 9 -1 1 2.23 -2.69 0.08 -0.08
9 1 10 -1 1 2.84 -0.77 -0.35 -0.56
10 1 11 -1 1 4.24 0.42 0.34 0.06
11 1 12 -1 1 4.45 0.49 0.32 -0.01
12 1 13 -1 1 3.60 -2.06 0.64 0.60
13 1 14 -1 1 2.25 -3.56 0.19 0.23
14 1 15 -1 1 3.74 -2.10 0.62 0.59
15 1 16 -1 1 5.00 -0.79 -0.16 0.33
16 1 17 -1 1 5.11 0.72 0.03 0.18
17 1 18 -1 1 3.18 -3.24 0.06 0.14
18 1 19 -1 1 3.83 -1.12 -0.57 -0.81
19 1 20 -1 1 3.80 -2.69 -0.28 -0.30
20 1 21 -1 1 3.11 -3.81 0.06 0.07
21 1 22 -1 1 5.27 -0.46 0.02 -0.10
22 1 23 -1 1 5.31 -0.44 0.02 -0.10
23 1 24 -1 1 4.50 -3.25 0.55 0.68
24 1 25 -1 1 3.85 -3.61 -0.12 -0.12
25 1 26 -1 1 4.55 -3.20 0.58 0.72
26 1 27 -1 1 4.76 -2.95 -0.42 -0.48
27 1 28 -1 1 4.37 -2.86 -0.31 -0.26
28 1 29 -1 1 5.27 -2.96 0.46 0.58
29 1 30 -1 1 5.67 -0.84 -0.71 -0.85
30 1 31 -1 1 4.86 -3.56 -0.31 -0.23
31 1 32 -1 1 6.24 -2.34 0.13 0.19
32 1 33 -1 1 6.26 -2.36 0.10 0.16
33 1 34 -1 1 5.85 -2.30 -0.66 -0.54
34 1 35 -1 1 5.37 -3.37 -0.47 -0.31
35 1 36 -1 1 5.53 -3.45 -0.54 -0.46
36 1 37 -1 1 7.53 -0.39 -0.11 -0.15
37 1 38 -1 1 5.88 -3.85 -0.47 -0.42
38 1 39 -1 1 5.58 -3.68 -0.33 -0.20
39 1 40 -1 1 6.98 -2.80 0.03 0.23
40 1 41 -1 1 7.07 -2.81 0.00 0.20
41 1 42 -1 1 6.39 -3.59 -0.62 -0.48
42 1 43 -1 1 7.32 -3.25 0.06 0.23
43 1 44 -1 1 7.39 -3.23 0.08 0.24
44 1 45 -1 1 6.18 -4.04 -0.28 -0.13
45 1 46 -1 1 7.82 -2.94 -0.02 0.23
46 1 47 -1 1 7.89 -2.95 -0.04 0.21
47 1 48 -1 1 6.74 -3.97 -0.51 -0.41
48 1 49 -1 1 8.19 -3.32 0.07 0.28
49 1 50 -1 1 8.20 -3.32 0.07 0.29
50 1 51 -1 1 7.28 -4.28 -0.44 -0.31
51 1 52 -1 1 8.75 -3.65 0.12 0.36
MD -2.31 -0.08 -0.03
MAD 2.38 0.28 0.32
RMSD 2.70 0.35 0.38