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ISO34 results

Density functional: LC-ωhPBE

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 -0.63 -0.59 -0.71
2 E1 P2 -1 1 23.36 -5.34 -5.49 -5.42
3 E3 P3 -1 1 7.27 -6.58 -6.58 -6.45
4 E4 P4 -1 1 1.06 0.12 -0.01 -0.06
5 E5 E4 -1 1 1.23 -0.58 -0.22 -0.22
6 E4 P6 -1 1 2.49 0.72 0.43 0.56
7 E7 P7 -1 1 11.15 -6.90 -7.01 -6.93
8 E8 P8 -1 1 22.59 -0.78 -0.72 -0.18
9 E9 P9 -1 1 6.54 -0.12 -0.34 -0.32
10 E10 P10 -1 1 3.80 -1.85 -0.63 -0.71
11 E11 P11 -1 1 1.58 -5.59 -1.43 -1.35
12 E12 P12 -1 1 45.65 -3.11 -3.61 -3.69
13 E13 P13 -1 1 36.85 1.18 0.42 0.57
14 E14 P14 -1 1 24.58 -0.55 -0.62 -0.65
15 E15 P15 -1 1 8.25 -0.23 -0.11 -0.17
16 E16 P16 -1 1 10.02 -5.61 -5.61 -5.53
17 E17 P17 -1 1 28.51 -1.24 -0.76 -0.87
18 E18 P18 -1 1 11.68 -0.45 -0.72 -0.30
19 E19 E20 -1 1 4.58 0.45 0.49 0.44
20 E20 P20 -1 1 18.12 0.12 0.02 0.08
21 E21 P21 -1 1 1.16 0.04 -0.06 -0.05
22 E22 E21 -1 1 4.65 -0.80 -0.73 -0.54
23 E23 P23 -1 1 5.54 -0.22 -0.07 -0.06
24 E24 P24 -1 1 12.26 -0.02 -0.02 0.09
25 E25 P25 -1 1 26.14 -3.23 -3.23 -3.07
26 E26 P26 -1 1 17.14 0.89 0.71 0.94
27 E27 P27 -1 1 66.06 0.52 1.03 1.04
28 E28 P28 -1 1 31.26 -3.33 -3.38 -3.23
29 E29 P29 -1 1 13.05 4.77 4.70 4.96
30 E30 P30 -1 1 9.98 0.79 0.59 0.55
31 E31 P31 -1 1 15.23 5.17 5.45 5.88
32 E32 P32 -1 1 6.64 3.67 3.62 4.00
33 E33 P33 -1 1 8.70 2.18 0.98 1.25
34 E34 P34 -1 1 6.77 1.36 1.38 1.50
MD -0.74 -0.65 -0.55
MAD 2.03 1.82 1.83
RMSD 2.94 2.79 2.82