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ISO34 results

Density functional: B2PLYP

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 -0.65 -0.62 -0.71
2 E1 P2 -1 1 23.36 1.26 1.18 1.20
3 E3 P3 -1 1 7.27 0.96 0.98 1.06
4 E4 P4 -1 1 1.06 0.15 0.06 0.02
5 E5 E4 -1 1 1.23 -0.48 -0.22 -0.22
6 E4 P6 -1 1 2.49 0.00 0.00 0.00
7 E7 P7 -1 1 11.15 2.50 2.41 2.47
8 E8 P8 -1 1 22.59 -1.62 -1.55 -1.16
9 E9 P9 -1 1 6.54 1.00 0.84 0.86
10 E10 P10 -1 1 3.80 -1.48 -0.61 -0.63
11 E11 P11 -1 1 1.58 -4.66 -1.73 -1.52
12 E12 P12 -1 1 45.65 7.79 7.41 7.33
13 E13 P13 -1 1 36.85 2.76 2.21 2.33
14 E14 P14 -1 1 24.58 0.16 0.11 0.09
15 E15 P15 -1 1 8.25 -0.53 -0.44 -0.49
16 E16 P16 -1 1 10.02 1.41 1.41 1.47
17 E17 P17 -1 1 28.51 -1.31 -0.95 -1.02
18 E18 P18 -1 1 11.68 -0.04 -0.23 0.08
19 E19 E20 -1 1 4.58 -0.28 -0.25 -0.28
20 E20 P20 -1 1 18.12 0.17 0.11 0.14
21 E21 P21 -1 1 1.16 0.07 -0.00 0.01
22 E22 E21 -1 1 4.65 -1.03 -0.99 -0.84
23 E23 P23 -1 1 5.54 -0.46 -0.36 -0.35
24 E24 P24 -1 1 12.26 -0.95 -0.93 -0.86
25 E25 P25 -1 1 26.14 1.42 1.44 1.54
26 E26 P26 -1 1 17.14 -0.70 -0.82 -0.66
27 E27 P27 -1 1 66.06 -2.30 -1.92 -1.89
28 E28 P28 -1 1 31.26 1.92 1.89 1.98
29 E29 P29 -1 1 13.05 -2.35 -2.39 -2.19
30 E30 P30 -1 1 9.98 -0.29 -0.42 -0.47
31 E31 P31 -1 1 15.23 -2.17 -1.94 -1.62
32 E32 P32 -1 1 6.64 -2.04 -2.10 -1.77
33 E33 P33 -1 1 8.70 0.66 -0.19 -0.03
34 E34 P34 -1 1 6.77 0.01 0.03 0.12
MD -0.03 0.04 0.12
MAD 1.38 1.17 1.13
RMSD 2.04 1.78 1.74