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ISO34 results

Density functional: PBEh1PBE

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 -3.08 -3.06 -3.15
2 E1 P2 -1 1 23.36 -4.08 -4.16 -4.09
3 E3 P3 -1 1 7.27 -3.22 -3.19 -3.06
4 E4 P4 -1 1 1.06 0.07 -0.05 -0.08
5 E5 E4 -1 1 1.23 -0.71 -0.42 -0.44
6 E4 P6 -1 1 2.49 0.90 0.67 0.80
7 E7 P7 -1 1 11.15 -1.99 -2.06 -1.94
8 E8 P8 -1 1 22.59 -1.52 -1.46 -1.08
9 E9 P9 -1 1 6.54 1.66 1.46 1.50
10 E10 P10 -1 1 3.80 -2.12 -1.14 -1.22
11 E11 P11 -1 1 1.58 -6.46 -3.08 -2.93
12 E12 P12 -1 1 45.65 4.84 4.46 4.50
13 E13 P13 -1 1 36.85 2.86 2.26 2.24
14 E14 P14 -1 1 24.58 -0.29 -0.35 -0.36
15 E15 P15 -1 1 8.25 -0.36 -0.26 -0.33
16 E16 P16 -1 1 10.02 -2.92 -2.90 -2.82
17 E17 P17 -1 1 28.51 -1.61 -1.23 -1.36
18 E18 P18 -1 1 11.68 -0.39 -0.60 -0.29
19 E19 E20 -1 1 4.58 -0.19 -0.16 -0.19
20 E20 P20 -1 1 18.12 0.07 0.00 0.04
21 E21 P21 -1 1 1.16 -0.02 -0.10 -0.09
22 E22 E21 -1 1 4.65 0.08 0.13 0.33
23 E23 P23 -1 1 5.54 -0.29 -0.17 -0.15
24 E24 P24 -1 1 12.26 -0.33 -0.30 -0.27
25 E25 P25 -1 1 26.14 -1.69 -1.66 -1.57
26 E26 P26 -1 1 17.14 0.54 0.43 0.57
27 E27 P27 -1 1 66.06 -1.27 -0.90 -0.96
28 E28 P28 -1 1 31.26 -1.03 -1.02 -0.91
29 E29 P29 -1 1 13.05 1.12 1.05 1.17
30 E30 P30 -1 1 9.98 0.14 -0.02 -0.05
31 E31 P31 -1 1 15.23 1.44 1.65 1.89
32 E32 P32 -1 1 6.64 1.43 1.34 1.61
33 E33 P33 -1 1 8.70 2.46 1.50 1.61
34 E34 P34 -1 1 6.77 1.27 1.29 1.39
MD -0.43 -0.35 -0.29
MAD 1.54 1.31 1.32
RMSD 2.14 1.77 1.77