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ISO34 results

Density functional: mPWLYP

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 -4.47 -4.46 -4.54
2 E1 P2 -1 1 23.36 1.23 1.13 1.15
3 E3 P3 -1 1 7.27 3.65 3.68 3.77
4 E4 P4 -1 1 1.06 0.16 0.01 -0.03
5 E5 E4 -1 1 1.23 -0.92 -0.56 -0.55
6 E4 P6 -1 1 2.49 0.71 0.42 0.52
7 E7 P7 -1 1 11.15 6.49 6.38 6.46
8 E8 P8 -1 1 22.59 -4.02 -3.85 -3.42
9 E9 P9 -1 1 6.54 2.09 1.81 1.86
10 E10 P10 -1 1 3.80 -3.01 -1.81 -1.82
11 E11 P11 -1 1 1.58 -9.45 -5.40 -4.92
12 E12 P12 -1 1 45.65 12.93 12.38 12.32
13 E13 P13 -1 1 36.85 0.97 0.31 0.32
14 E14 P14 -1 1 24.58 -0.42 -0.48 -0.53
15 E15 P15 -1 1 8.25 -1.08 -0.94 -1.02
16 E16 P16 -1 1 10.02 4.24 4.26 4.32
17 E17 P17 -1 1 28.51 -3.81 -3.32 -3.42
18 E18 P18 -1 1 11.68 -0.88 -1.10 -0.72
19 E19 E20 -1 1 4.58 -1.02 -1.00 -1.03
20 E20 P20 -1 1 18.12 -0.68 -0.75 -0.71
21 E21 P21 -1 1 1.16 0.02 -0.09 -0.07
22 E22 E21 -1 1 4.65 -0.98 -0.88 -0.74
23 E23 P23 -1 1 5.54 -1.19 -1.03 -1.03
24 E24 P24 -1 1 12.26 -2.17 -2.09 -2.04
25 E25 P25 -1 1 26.14 2.55 2.63 2.72
26 E26 P26 -1 1 17.14 -2.13 -2.19 -2.08
27 E27 P27 -1 1 66.06 -10.04 -9.58 -9.47
28 E28 P28 -1 1 31.26 3.70 3.77 3.80
29 E29 P29 -1 1 13.05 -7.32 -7.35 -7.13
30 E30 P30 -1 1 9.98 -1.02 -1.18 -1.29
31 E31 P31 -1 1 15.23 -7.08 -6.70 -6.33
32 E32 P32 -1 1 6.64 -6.37 -6.50 -6.01
33 E33 P33 -1 1 8.70 0.93 -0.17 -0.01
34 E34 P34 -1 1 6.77 0.31 0.34 0.45
MD -0.83 -0.71 -0.62
MAD 3.18 2.90 2.84
RMSD 4.47 4.13 4.05