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MCONF results

Density functional: PW6B95

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 -1.08 0.13 0.17
2 1 3 -1 1 1.74 -0.42 0.00 0.02
3 1 4 -1 1 1.16 -0.84 0.40 0.31
4 1 5 -1 1 2.20 -0.07 -0.18 -0.36
5 1 6 -1 1 2.20 -0.49 -0.19 0.01
6 1 7 -1 1 2.68 -0.22 -0.46 -0.46
7 1 8 -1 1 2.92 -0.29 -0.26 -0.47
8 1 9 -1 1 2.23 -1.00 0.32 0.20
9 1 10 -1 1 2.84 -0.39 -0.15 -0.22
10 1 11 -1 1 4.24 0.50 0.52 0.31
11 1 12 -1 1 4.45 0.49 0.41 0.17
12 1 13 -1 1 3.60 -0.19 1.08 0.96
13 1 14 -1 1 2.25 -1.54 0.26 0.21
14 1 15 -1 1 3.74 -0.20 1.08 0.96
15 1 16 -1 1 5.00 0.01 0.36 0.53
16 1 17 -1 1 5.11 0.62 0.32 0.32
17 1 18 -1 1 3.18 -1.52 0.11 0.08
18 1 19 -1 1 3.83 -0.62 -0.28 -0.37
19 1 20 -1 1 3.80 -1.07 0.11 0.08
20 1 21 -1 1 3.11 -1.74 0.15 0.09
21 1 22 -1 1 5.27 0.21 0.51 0.42
22 1 23 -1 1 5.31 0.20 0.47 0.39
23 1 24 -1 1 4.50 -0.93 0.93 0.86
24 1 25 -1 1 3.85 -1.87 -0.12 -0.13
25 1 26 -1 1 4.55 -0.91 0.93 0.87
26 1 27 -1 1 4.76 -1.25 0.02 -0.03
27 1 28 -1 1 4.37 -1.37 -0.22 -0.23
28 1 29 -1 1 5.27 -1.04 0.67 0.65
29 1 30 -1 1 5.67 -0.60 -0.50 -0.61
30 1 31 -1 1 4.86 -1.63 -0.08 -0.09
31 1 32 -1 1 6.24 -0.43 0.80 0.75
32 1 33 -1 1 6.26 -0.43 0.79 0.73
33 1 34 -1 1 5.85 -1.04 -0.20 -0.18
34 1 35 -1 1 5.37 -1.88 -0.38 -0.29
35 1 36 -1 1 5.53 -1.70 -0.28 -0.31
36 1 37 -1 1 7.53 0.19 0.35 0.22
37 1 38 -1 1 5.88 -1.84 -0.18 -0.21
38 1 39 -1 1 5.58 -1.85 -0.17 -0.12
39 1 40 -1 1 6.98 -0.88 0.48 0.45
40 1 41 -1 1 7.07 -0.88 0.46 0.43
41 1 42 -1 1 6.39 -2.04 -0.49 -0.40
42 1 43 -1 1 7.32 -1.00 0.62 0.58
43 1 44 -1 1 7.39 -1.02 0.59 0.56
44 1 45 -1 1 6.18 -2.06 -0.18 -0.13
45 1 46 -1 1 7.82 -1.19 0.33 0.41
46 1 47 -1 1 7.89 -1.23 0.29 0.37
47 1 48 -1 1 6.74 -2.04 -0.28 -0.25
48 1 49 -1 1 8.19 -1.21 0.50 0.53
49 1 50 -1 1 8.20 -1.22 0.50 0.53
50 1 51 -1 1 7.28 -2.22 -0.28 -0.24
51 1 52 -1 1 8.75 -1.40 0.49 0.53
MD -0.91 0.20 0.17
MAD 1.00 0.39 0.37
RMSD 1.17 0.47 0.44