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ISO34 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 E1 P1 -1 1 1.49 -3.13 -3.11 -3.20
2 E1 P2 -1 1 23.36 -3.92 -4.01 -3.94
3 E3 P3 -1 1 7.27 -3.08 -3.05 -2.93
4 E4 P4 -1 1 1.06 0.06 -0.05 -0.10
5 E5 E4 -1 1 1.23 -0.75 -0.47 -0.46
6 E4 P6 -1 1 2.49 0.93 0.71 0.82
7 E7 P7 -1 1 11.15 -1.67 -1.73 -1.63
8 E8 P8 -1 1 22.59 -1.56 -1.51 -1.10
9 E9 P9 -1 1 6.54 1.79 1.61 1.64
10 E10 P10 -1 1 3.80 -2.21 -1.28 -1.29
11 E11 P11 -1 1 1.58 -6.65 -3.42 -3.12
12 E12 P12 -1 1 45.65 5.52 5.17 5.15
13 E13 P13 -1 1 36.85 2.94 2.35 2.35
14 E14 P14 -1 1 24.58 -0.20 -0.25 -0.27
15 E15 P15 -1 1 8.25 -0.39 -0.30 -0.35
16 E16 P16 -1 1 10.02 -2.76 -2.74 -2.66
17 E17 P17 -1 1 28.51 -1.61 -1.24 -1.34
18 E18 P18 -1 1 11.68 -0.31 -0.52 -0.21
19 E19 E20 -1 1 4.58 -0.20 -0.18 -0.21
20 E20 P20 -1 1 18.12 0.14 0.07 0.11
21 E21 P21 -1 1 1.16 -0.02 -0.10 -0.10
22 E22 E21 -1 1 4.65 0.10 0.14 0.35
23 E23 P23 -1 1 5.54 -0.32 -0.20 -0.17
24 E24 P24 -1 1 12.26 -0.38 -0.36 -0.32
25 E25 P25 -1 1 26.14 -1.59 -1.57 -1.47
26 E26 P26 -1 1 17.14 0.45 0.34 0.49
27 E27 P27 -1 1 66.06 -1.25 -0.90 -0.91
28 E28 P28 -1 1 31.26 -0.92 -0.92 -0.81
29 E29 P29 -1 1 13.05 1.00 0.93 1.08
30 E30 P30 -1 1 9.98 0.10 -0.05 -0.09
31 E31 P31 -1 1 15.23 1.28 1.49 1.77
32 E32 P32 -1 1 6.64 1.35 1.26 1.55
33 E33 P33 -1 1 8.70 2.43 1.50 1.59
34 E34 P34 -1 1 6.77 1.23 1.26 1.36
MD -0.40 -0.33 -0.25
MAD 1.54 1.32 1.32
RMSD 2.17 1.81 1.80