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PNICO23 results

Density functional: PW91

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(BJ)
1 1 1a 1b -1 1 1 1.43 -0.33 0.32
2 2 2a 2b -1 1 1 8.02 5.18 6.16
3 3 3a 3b -1 1 1 0.64 -0.01 0.70
4 4 4a 4b -1 1 1 4.26 1.86 2.92
5 5 5a 5b -1 1 1 2.86 -1.90 0.05
6 6 6a 6b -1 1 1 1.32 -0.68 0.08
7 7 7a 7b -1 1 1 4.29 1.38 2.32
8 8 8a 8b -1 1 1 2.63 -0.31 0.57
9 9 9a 9b -1 1 1 4.91 0.63 2.09
10 10 10a 10b -1 1 1 2.21 -0.52 0.32
11 11 11a 11b -1 1 1 1.40 -0.32 0.45
12 12 12a 12b -1 1 1 2.62 0.16 1.09
13 13 13a 13b -1 1 1 3.98 0.26 0.74
14 14 14a 14b -1 1 1 4.10 0.58 1.37
15 15 15a 15b -1 1 1 4.34 -0.04 0.43
16 16 16a 16b -1 1 1 1.78 -0.16 0.40
17 17 17a 17b -1 1 1 7.10 0.85 1.57
18 18 18a 18b -1 1 1 2.35 0.05 0.60
19 19 19a 19b -1 1 1 5.95 1.39 2.11
20 20 20a 20b -1 1 1 8.18 -0.03 0.74
21 21 21a 21b -1 1 1 4.92 0.03 0.71
22 22 22a 22b -1 1 1 8.03 -0.17 0.86
23 23 23a 23b -1 1 1 10.97 -0.22 1.16
MD 0.33 1.21
MAD 0.74 1.21
RMSD 1.33 1.77