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MCONF results

Density functional: revPBE

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 -2.65 0.67 0.87
2 1 3 -1 1 1.74 -1.30 -0.21 -0.15
3 1 4 -1 1 1.16 -3.20 0.33 0.26
4 1 5 -1 1 2.20 -0.03 -0.30 -0.66
5 1 6 -1 1 2.20 -1.33 -0.69 -0.24
6 1 7 -1 1 2.68 0.08 -0.67 -0.61
7 1 8 -1 1 2.92 -0.36 -0.44 -0.80
8 1 9 -1 1 2.23 -3.48 0.15 0.05
9 1 10 -1 1 2.84 -1.16 -0.73 -0.85
10 1 11 -1 1 4.24 0.28 0.26 -0.01
11 1 12 -1 1 4.45 0.32 0.12 -0.19
12 1 13 -1 1 3.60 -2.80 0.86 0.83
13 1 14 -1 1 2.25 -4.56 0.39 0.46
14 1 15 -1 1 3.74 -2.89 0.81 0.79
15 1 16 -1 1 5.00 -1.10 -0.21 0.27
16 1 17 -1 1 5.11 0.74 -0.06 0.04
17 1 18 -1 1 3.18 -4.08 0.24 0.37
18 1 19 -1 1 3.83 -1.58 -0.99 -1.13
19 1 20 -1 1 3.80 -3.58 -0.51 -0.45
20 1 21 -1 1 3.11 -4.86 0.21 0.27
21 1 22 -1 1 5.27 -0.90 -0.29 -0.34
22 1 23 -1 1 5.31 -0.88 -0.28 -0.33
23 1 24 -1 1 4.50 -4.24 0.86 1.00
24 1 25 -1 1 3.85 -4.44 0.05 0.14
25 1 26 -1 1 4.55 -4.22 0.87 1.00
26 1 27 -1 1 4.76 -3.92 -0.71 -0.67
27 1 28 -1 1 4.37 -3.74 -0.57 -0.43
28 1 29 -1 1 5.27 -3.74 0.77 0.95
29 1 30 -1 1 5.67 -1.24 -1.10 -1.23
30 1 31 -1 1 4.86 -4.62 -0.45 -0.30
31 1 32 -1 1 6.24 -3.26 -0.02 0.10
32 1 33 -1 1 6.26 -3.27 -0.03 0.08
33 1 34 -1 1 5.85 -3.14 -1.04 -0.90
34 1 35 -1 1 5.37 -4.18 -0.50 -0.23
35 1 36 -1 1 5.53 -4.37 -0.70 -0.54
36 1 37 -1 1 7.53 -0.78 -0.34 -0.40
37 1 38 -1 1 5.88 -4.97 -0.65 -0.52
38 1 39 -1 1 5.58 -4.61 -0.31 -0.10
39 1 40 -1 1 6.98 -3.71 -0.03 0.21
40 1 41 -1 1 7.07 -3.72 -0.06 0.17
41 1 42 -1 1 6.39 -4.47 -0.70 -0.44
42 1 43 -1 1 7.32 -4.33 0.02 0.24
43 1 44 -1 1 7.39 -4.33 0.01 0.22
44 1 45 -1 1 6.18 -5.00 -0.20 0.05
45 1 46 -1 1 7.82 -3.75 0.06 0.39
46 1 47 -1 1 7.89 -3.77 0.03 0.37
47 1 48 -1 1 6.74 -4.92 -0.51 -0.32
48 1 49 -1 1 8.19 -4.23 0.21 0.48
49 1 50 -1 1 8.20 -4.26 0.18 0.46
50 1 51 -1 1 7.28 -5.31 -0.42 -0.19
51 1 52 -1 1 8.75 -4.64 0.28 0.59
MD -3.03 -0.12 -0.03
MAD 3.09 0.41 0.44
RMSD 3.47 0.51 0.54