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ISO34 results

Density functional: MPWB1K

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 -2.09 -2.05 -2.13
2 E1 P2 -1 1 23.36 -4.70 -4.79 -4.71
3 E3 P3 -1 1 7.27 -4.49 -4.49 -4.39
4 E4 P4 -1 1 1.06 -0.04 -0.11 -0.14
5 E5 E4 -1 1 1.23 -0.63 -0.39 -0.45
6 E4 P6 -1 1 2.49 0.78 0.57 0.70
7 E7 P7 -1 1 11.15 -3.58 -3.68 -3.54
8 E8 P8 -1 1 22.59 -1.51 -1.44 -1.25
9 E9 P9 -1 1 6.54 1.14 1.01 1.03
10 E10 P10 -1 1 3.80 -1.77 -0.96 -1.18
11 E11 P11 -1 1 1.58 -4.05 -1.31 -1.64
12 E12 P12 -1 1 45.65 1.17 0.78 0.96
13 E13 P13 -1 1 36.85 3.52 2.99 3.11
14 E14 P14 -1 1 24.58 -1.54 -1.60 -1.59
15 E15 P15 -1 1 8.25 -0.57 -0.47 -0.55
16 E16 P16 -1 1 10.02 -4.08 -4.09 -4.02
17 E17 P17 -1 1 28.51 -1.01 -0.65 -0.84
18 E18 P18 -1 1 11.68 -0.21 -0.40 -0.14
19 E19 E20 -1 1 4.58 0.22 0.25 0.22
20 E20 P20 -1 1 18.12 1.17 1.11 1.16
21 E21 P21 -1 1 1.16 0.06 -0.01 0.02
22 E22 E21 -1 1 4.65 -0.17 -0.14 -0.03
23 E23 P23 -1 1 5.54 -0.45 -0.36 -0.36
24 E24 P24 -1 1 12.26 -0.75 -0.72 -0.71
25 E25 P25 -1 1 26.14 -3.02 -3.02 -2.94
26 E26 P26 -1 1 17.14 0.32 0.19 0.34
27 E27 P27 -1 1 66.06 1.92 2.30 2.12
28 E28 P28 -1 1 31.26 -2.73 -2.78 -2.65
29 E29 P29 -1 1 13.05 2.07 2.06 2.08
30 E30 P30 -1 1 9.98 0.15 0.03 0.02
31 E31 P31 -1 1 15.23 2.25 2.49 2.54
32 E32 P32 -1 1 6.64 2.88 2.83 2.99
33 E33 P33 -1 1 8.70 1.45 0.64 0.90
34 E34 P34 -1 1 6.77 1.27 1.28 1.34
MD -0.50 -0.44 -0.40
MAD 1.70 1.53 1.55
RMSD 2.18 2.04 2.04