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PNICO23 results

Density functional: MPWKCIS1K

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 1 1a 1b -1 1 1 1.43 -1.08 -0.20 0.70
2 2 2a 2b -1 1 1 8.02 0.12 1.10 4.45
3 3 3a 3b -1 1 1 0.64 -0.91 0.05 0.94
4 4 4a 4b -1 1 1 4.26 -1.10 0.09 2.58
5 5 5a 5b -1 1 1 2.86 -3.01 -0.22 1.36
6 6 6a 6b -1 1 1 1.32 -1.23 -0.15 0.43
7 7 7a 7b -1 1 1 4.29 -1.24 -0.14 2.19
8 8 8a 8b -1 1 1 2.63 -1.57 -0.51 1.09
9 9 9a 9b -1 1 1 4.91 -1.82 0.04 2.44
10 10 10a 10b -1 1 1 2.21 -1.44 -0.45 0.84
11 11 11a 11b -1 1 1 1.40 -1.21 -0.32 0.87
12 12 12a 12b -1 1 1 2.62 -1.28 -0.27 1.67
13 13 13a 13b -1 1 1 3.98 -1.08 0.01 -0.28
14 14 14a 14b -1 1 1 4.10 -1.10 -0.24 1.78
15 15 15a 15b -1 1 1 4.34 -0.87 0.15 -0.13
16 16 16a 16b -1 1 1 1.78 -0.91 -0.03 0.20
17 17 17a 17b -1 1 1 7.10 -1.05 0.15 0.76
18 18 18a 18b -1 1 1 2.35 -0.96 -0.08 0.24
19 19 19a 19b -1 1 1 5.95 -1.18 0.00 0.62
20 20 20a 20b -1 1 1 8.18 -0.82 0.41 1.05
21 21 21a 21b -1 1 1 4.92 -0.96 0.10 0.51
22 22 22a 22b -1 1 1 8.03 -1.46 0.29 0.78
23 23 23a 23b -1 1 1 10.97 -1.83 0.49 1.17
MD -1.22 0.01 1.14
MAD 1.23 0.24 1.18
RMSD 1.33 0.34 1.53