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ISO34 results

Density functional: PBE

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 -4.49 -4.50 -4.56
2 E1 P2 -1 1 23.36 -4.04 -4.10 -4.14
3 E3 P3 -1 1 7.27 -1.90 -1.86 -1.81
4 E4 P4 -1 1 1.06 0.03 -0.10 -0.13
5 E5 E4 -1 1 1.23 -0.86 -0.57 -0.52
6 E4 P6 -1 1 2.49 1.09 0.87 0.93
7 E7 P7 -1 1 11.15 -0.64 -0.71 -0.69
8 E8 P8 -1 1 22.59 -2.57 -2.39 -1.98
9 E9 P9 -1 1 6.54 2.35 2.12 2.16
10 E10 P10 -1 1 3.80 -2.32 -1.38 -1.25
11 E11 P11 -1 1 1.58 -6.87 -3.64 -2.87
12 E12 P12 -1 1 45.65 5.25 4.82 4.65
13 E13 P13 -1 1 36.85 1.94 1.45 1.44
14 E14 P14 -1 1 24.58 0.45 0.41 0.34
15 E15 P15 -1 1 8.25 -0.58 -0.46 -0.51
16 E16 P16 -1 1 10.02 -1.63 -1.61 -1.58
17 E17 P17 -1 1 28.51 -2.82 -2.43 -2.45
18 E18 P18 -1 1 11.68 -1.18 -1.33 -1.01
19 E19 E20 -1 1 4.58 -0.82 -0.82 -0.83
20 E20 P20 -1 1 18.12 -1.05 -1.10 -1.08
21 E21 P21 -1 1 1.16 -0.05 -0.14 -0.13
22 E22 E21 -1 1 4.65 -0.01 0.07 0.21
23 E23 P23 -1 1 5.54 -0.61 -0.48 -0.48
24 E24 P24 -1 1 12.26 -0.79 -0.71 -0.66
25 E25 P25 -1 1 26.14 -1.58 -1.49 -1.43
26 E26 P26 -1 1 17.14 -0.33 -0.35 -0.28
27 E27 P27 -1 1 66.06 -6.82 -6.49 -6.26
28 E28 P28 -1 1 31.26 -0.23 -0.13 -0.16
29 E29 P29 -1 1 13.05 -1.54 -1.55 -1.30
30 E30 P30 -1 1 9.98 -0.70 -0.81 -0.94
31 E31 P31 -1 1 15.23 -0.72 -0.39 0.02
32 E32 P32 -1 1 6.64 -1.24 -1.36 -0.85
33 E33 P33 -1 1 8.70 2.05 1.21 1.25
34 E34 P34 -1 1 6.77 1.78 1.81 1.92
MD -0.92 -0.83 -0.74
MAD 1.80 1.58 1.49
RMSD 2.52 2.17 2.08