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MCONF results

Density functional: PWPB95

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 -0.65 0.31 0.28
2 1 3 -1 1 1.74 -0.33 -0.00 -0.01
3 1 4 -1 1 1.16 -0.54 0.44 0.30
4 1 5 -1 1 2.20 -0.02 -0.10 -0.25
5 1 6 -1 1 2.20 -0.29 -0.06 0.09
6 1 7 -1 1 2.68 -0.01 -0.20 -0.19
7 1 8 -1 1 2.92 -0.23 -0.20 -0.37
8 1 9 -1 1 2.23 -0.55 0.50 0.34
9 1 10 -1 1 2.84 -0.43 -0.24 -0.31
10 1 11 -1 1 4.24 0.32 0.34 0.17
11 1 12 -1 1 4.45 0.30 0.24 0.06
12 1 13 -1 1 3.60 -0.04 0.98 0.82
13 1 14 -1 1 2.25 -0.91 0.51 0.39
14 1 15 -1 1 3.74 0.04 1.05 0.90
15 1 16 -1 1 5.00 0.27 0.55 0.67
16 1 17 -1 1 5.11 0.50 0.27 0.27
17 1 18 -1 1 3.18 -0.89 0.40 0.30
18 1 19 -1 1 3.83 -0.59 -0.32 -0.41
19 1 20 -1 1 3.80 -0.67 0.26 0.18
20 1 21 -1 1 3.11 -1.04 0.46 0.32
21 1 22 -1 1 5.27 0.03 0.27 0.19
22 1 23 -1 1 5.31 0.10 0.31 0.23
23 1 24 -1 1 4.50 -0.42 1.05 0.91
24 1 25 -1 1 3.85 -1.19 0.19 0.10
25 1 26 -1 1 4.55 -0.42 1.04 0.90
26 1 27 -1 1 4.76 -0.76 0.25 0.15
27 1 28 -1 1 4.37 -0.86 0.05 -0.00
28 1 29 -1 1 5.27 -0.62 0.73 0.64
29 1 30 -1 1 5.67 -0.43 -0.35 -0.44
30 1 31 -1 1 4.86 -1.04 0.19 0.11
31 1 32 -1 1 6.24 -0.19 0.78 0.68
32 1 33 -1 1 6.26 -0.15 0.82 0.72
33 1 34 -1 1 5.85 -0.68 -0.02 -0.04
34 1 35 -1 1 5.37 -1.31 -0.14 -0.12
35 1 36 -1 1 5.53 -1.08 0.03 -0.04
36 1 37 -1 1 7.53 0.16 0.29 0.18
37 1 38 -1 1 5.88 -1.18 0.14 0.04
38 1 39 -1 1 5.58 -1.31 0.01 -0.02
39 1 40 -1 1 6.98 -0.45 0.63 0.55
40 1 41 -1 1 7.07 -0.46 0.60 0.53
41 1 42 -1 1 6.39 -1.37 -0.15 -0.14
42 1 43 -1 1 7.32 -0.56 0.72 0.62
43 1 44 -1 1 7.39 -0.55 0.72 0.62
44 1 45 -1 1 6.18 -1.37 0.11 0.07
45 1 46 -1 1 7.82 -0.65 0.54 0.55
46 1 47 -1 1 7.89 -0.74 0.45 0.46
47 1 48 -1 1 6.74 -1.38 -0.00 -0.05
48 1 49 -1 1 8.19 -0.80 0.55 0.50
49 1 50 -1 1 8.20 -0.71 0.64 0.60
50 1 51 -1 1 7.28 -1.43 0.09 0.04
51 1 52 -1 1 8.75 -0.86 0.64 0.59
MD -0.56 0.32 0.25
MAD 0.63 0.39 0.34
RMSD 0.75 0.49 0.43