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MCONF results

Density functional: HSE03

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 -1.56 0.02 0.24
2 1 3 -1 1 1.74 -0.63 -0.06 -0.03
3 1 4 -1 1 1.16 -1.65 -0.03 -0.02
4 1 5 -1 1 2.20 0.20 0.05 -0.26
5 1 6 -1 1 2.20 -0.79 -0.36 -0.08
6 1 7 -1 1 2.68 -0.04 -0.35 -0.41
7 1 8 -1 1 2.92 -0.03 -0.01 -0.36
8 1 9 -1 1 2.23 -1.83 -0.12 -0.14
9 1 10 -1 1 2.84 -0.56 -0.24 -0.37
10 1 11 -1 1 4.24 0.59 0.58 0.24
11 1 12 -1 1 4.45 0.63 0.46 0.14
12 1 13 -1 1 3.60 -1.14 0.51 0.49
13 1 14 -1 1 2.25 -2.43 -0.06 0.05
14 1 15 -1 1 3.74 -1.16 0.50 0.49
15 1 16 -1 1 5.00 -0.44 0.04 0.31
16 1 17 -1 1 5.11 0.72 0.33 0.25
17 1 18 -1 1 3.18 -2.27 -0.15 -0.00
18 1 19 -1 1 3.83 -0.85 -0.42 -0.58
19 1 20 -1 1 3.80 -1.82 -0.28 -0.22
20 1 21 -1 1 3.11 -2.63 -0.16 -0.06
21 1 22 -1 1 5.27 -0.12 0.25 0.11
22 1 23 -1 1 5.31 -0.10 0.24 0.10
23 1 24 -1 1 4.50 -2.01 0.40 0.50
24 1 25 -1 1 3.85 -2.66 -0.36 -0.22
25 1 26 -1 1 4.55 -1.96 0.44 0.55
26 1 27 -1 1 4.76 -2.03 -0.38 -0.35
27 1 28 -1 1 4.37 -1.94 -0.45 -0.25
28 1 29 -1 1 5.27 -1.96 0.28 0.43
29 1 30 -1 1 5.67 -0.50 -0.37 -0.56
30 1 31 -1 1 4.86 -2.44 -0.39 -0.24
31 1 32 -1 1 6.24 -1.35 0.24 0.28
32 1 33 -1 1 6.26 -1.36 0.22 0.26
33 1 34 -1 1 5.85 -1.53 -0.42 -0.33
34 1 35 -1 1 5.37 -2.50 -0.49 -0.27
35 1 36 -1 1 5.53 -2.41 -0.57 -0.42
36 1 37 -1 1 7.53 0.07 0.26 0.07
37 1 38 -1 1 5.88 -2.67 -0.50 -0.37
38 1 39 -1 1 5.58 -2.64 -0.41 -0.21
39 1 40 -1 1 6.98 -1.71 0.06 0.22
40 1 41 -1 1 7.07 -1.70 0.03 0.20
41 1 42 -1 1 6.39 -2.67 -0.60 -0.39
42 1 43 -1 1 7.32 -2.01 0.09 0.23
43 1 44 -1 1 7.39 -1.98 0.11 0.25
44 1 45 -1 1 6.18 -2.92 -0.43 -0.21
45 1 46 -1 1 7.82 -1.95 0.06 0.28
46 1 47 -1 1 7.89 -1.96 0.04 0.26
47 1 48 -1 1 6.74 -2.87 -0.56 -0.38
48 1 49 -1 1 8.19 -2.16 0.09 0.28
49 1 50 -1 1 8.20 -2.16 0.10 0.28
50 1 51 -1 1 7.28 -3.11 -0.55 -0.34
51 1 52 -1 1 8.75 -2.42 0.08 0.30
MD -1.52 -0.06 -0.01
MAD 1.60 0.28 0.27
RMSD 1.83 0.33 0.31