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ISO34 results

Density functional: X3LYP

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 -3.28 -3.26 -3.41
2 E1 P2 -1 1 23.36 0.54 0.43 0.42
3 E3 P3 -1 1 7.27 1.77 1.76 1.95
4 E4 P4 -1 1 1.06 0.18 0.05 -0.05
5 E5 E4 -1 1 1.23 -0.82 -0.41 -0.32
6 E4 P6 -1 1 2.49 0.63 0.25 0.44
7 E7 P7 -1 1 11.15 4.15 3.92 4.09
8 E8 P8 -1 1 22.59 -2.63 -2.28 -1.73
9 E9 P9 -1 1 6.54 1.53 1.22 1.29
10 E10 P10 -1 1 3.80 -2.80 -1.47 -1.23
11 E11 P11 -1 1 1.58 -8.74 -4.23 -3.02
12 E12 P12 -1 1 45.65 11.31 10.48 10.45
13 E13 P13 -1 1 36.85 2.16 1.42 1.41
14 E14 P14 -1 1 24.58 -1.08 -1.18 -1.21
15 E15 P15 -1 1 8.25 -0.89 -0.64 -0.80
16 E16 P16 -1 1 10.02 2.24 2.19 2.35
17 E17 P17 -1 1 28.51 -2.62 -1.93 -2.10
18 E18 P18 -1 1 11.68 -0.15 -0.38 0.08
19 E19 E20 -1 1 4.58 -0.42 -0.40 -0.43
20 E20 P20 -1 1 18.12 0.29 0.21 0.24
21 E21 P21 -1 1 1.16 0.07 -0.07 -0.05
22 E22 E21 -1 1 4.65 -0.69 -0.59 -0.29
23 E23 P23 -1 1 5.54 -0.85 -0.65 -0.61
24 E24 P24 -1 1 12.26 -1.62 -1.42 -1.46
25 E25 P25 -1 1 26.14 1.73 1.82 1.95
26 E26 P26 -1 1 17.14 -1.06 -1.17 -0.97
27 E27 P27 -1 1 66.06 -4.54 -3.82 -3.80
28 E28 P28 -1 1 31.26 2.12 2.10 2.24
29 E29 P29 -1 1 13.05 -3.95 -3.84 -3.63
30 E30 P30 -1 1 9.98 -0.23 -0.40 -0.55
31 E31 P31 -1 1 15.23 -4.05 -3.37 -3.03
32 E32 P32 -1 1 6.64 -2.95 -2.97 -2.45
33 E33 P33 -1 1 8.70 1.45 0.43 0.14
34 E34 P34 -1 1 6.77 0.12 0.10 0.34
MD -0.38 -0.24 -0.11
MAD 2.17 1.79 1.72
RMSD 3.20 2.66 2.58