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ISO34 results

Density functional: MPW1B95

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 -2.74 -2.70 -2.78
2 E1 P2 -1 1 23.36 -4.50 -4.59 -4.51
3 E3 P3 -1 1 7.27 -3.70 -3.69 -3.60
4 E4 P4 -1 1 1.06 -0.06 -0.13 -0.16
5 E5 E4 -1 1 1.23 -0.70 -0.44 -0.52
6 E4 P6 -1 1 2.49 0.86 0.64 0.77
7 E7 P7 -1 1 11.15 -2.52 -2.62 -2.48
8 E8 P8 -1 1 22.59 -2.30 -2.23 -2.04
9 E9 P9 -1 1 6.54 1.45 1.30 1.33
10 E10 P10 -1 1 3.80 -1.92 -1.04 -1.32
11 E11 P11 -1 1 1.58 -4.48 -1.51 -2.04
12 E12 P12 -1 1 45.65 2.15 1.74 1.94
13 E13 P13 -1 1 36.85 3.22 2.65 2.81
14 E14 P14 -1 1 24.58 -1.08 -1.15 -1.14
15 E15 P15 -1 1 8.25 -0.65 -0.55 -0.62
16 E16 P16 -1 1 10.02 -3.28 -3.29 -3.22
17 E17 P17 -1 1 28.51 -1.58 -1.21 -1.41
18 E18 P18 -1 1 11.68 -0.64 -0.84 -0.58
19 E19 E20 -1 1 4.58 -0.16 -0.13 -0.16
20 E20 P20 -1 1 18.12 0.63 0.57 0.62
21 E21 P21 -1 1 1.16 0.04 -0.04 -0.01
22 E22 E21 -1 1 4.65 -0.26 -0.22 -0.12
23 E23 P23 -1 1 5.54 -0.60 -0.50 -0.51
24 E24 P24 -1 1 12.26 -0.94 -0.92 -0.90
25 E25 P25 -1 1 26.14 -2.80 -2.80 -2.72
26 E26 P26 -1 1 17.14 -0.13 -0.27 -0.11
27 E27 P27 -1 1 66.06 -0.85 -0.45 -0.64
28 E28 P28 -1 1 31.26 -2.00 -2.04 -1.92
29 E29 P29 -1 1 13.05 0.42 0.40 0.44
30 E30 P30 -1 1 9.98 -0.21 -0.34 -0.34
31 E31 P31 -1 1 15.23 0.77 1.01 1.06
32 E32 P32 -1 1 6.64 1.22 1.16 1.34
33 E33 P33 -1 1 8.70 1.27 0.39 0.72
34 E34 P34 -1 1 6.77 1.43 1.44 1.51
MD -0.72 -0.66 -0.63
MAD 1.52 1.32 1.36
RMSD 1.96 1.74 1.76