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ISO34 results

Density functional: HSE06

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 E1 P1 -1 1 1.49 -3.16 -3.19 -3.22
2 E1 P2 -1 1 23.36 -3.95 -3.93 -3.96
3 E3 P3 -1 1 7.27 -3.04 -2.98 -2.93
4 E4 P4 -1 1 1.06 0.07 -0.03 -0.06
5 E5 E4 -1 1 1.23 -0.72 -0.52 -0.50
6 E4 P6 -1 1 2.49 0.92 0.76 0.81
7 E7 P7 -1 1 11.15 -1.70 -1.79 -1.66
8 E8 P8 -1 1 22.59 -1.59 -1.29 -1.27
9 E9 P9 -1 1 6.54 1.77 1.56 1.62
10 E10 P10 -1 1 3.80 -2.12 -1.48 -1.40
11 E11 P11 -1 1 1.58 -6.49 -4.19 -3.52
12 E12 P12 -1 1 45.65 5.22 4.81 4.97
13 E13 P13 -1 1 36.85 2.89 2.60 2.40
14 E14 P14 -1 1 24.58 -0.29 -0.32 -0.36
15 E15 P15 -1 1 8.25 -0.38 -0.26 -0.34
16 E16 P16 -1 1 10.02 -2.76 -2.73 -2.68
17 E17 P17 -1 1 28.51 -1.64 -1.33 -1.43
18 E18 P18 -1 1 11.68 -0.38 -0.43 -0.31
19 E19 E20 -1 1 4.58 -0.21 -0.22 -0.22
20 E20 P20 -1 1 18.12 0.07 0.06 0.05
21 E21 P21 -1 1 1.16 -0.02 -0.10 -0.07
22 E22 E21 -1 1 4.65 0.13 0.21 0.28
23 E23 P23 -1 1 5.54 -0.31 -0.21 -0.21
24 E24 P24 -1 1 12.26 -0.36 -0.22 -0.31
25 E25 P25 -1 1 26.14 -1.60 -1.46 -1.49
26 E26 P26 -1 1 17.14 0.49 0.55 0.52
27 E27 P27 -1 1 66.06 -1.37 -1.14 -1.11
28 E28 P28 -1 1 31.26 -0.90 -0.75 -0.81
29 E29 P29 -1 1 13.05 0.92 0.98 0.95
30 E30 P30 -1 1 9.98 0.10 0.06 -0.07
31 E31 P31 -1 1 15.23 1.23 1.61 1.58
32 E32 P32 -1 1 6.64 1.29 1.14 1.42
33 E33 P33 -1 1 8.70 2.44 1.94 1.79
34 E34 P34 -1 1 6.77 1.26 1.26 1.34
MD -0.42 -0.32 -0.30
MAD 1.52 1.36 1.34
RMSD 2.13 1.85 1.81