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PNICO23 results

Density functional: PKZB

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)
1 1 1a 1b -1 1 1 1.43 -1.71 -0.44
2 2 2a 2b -1 1 1 8.02 -0.50 5.65
3 3 3a 3b -1 1 1 0.64 -1.25 0.04
4 4 4a 4b -1 1 1 4.26 -2.38 1.60
5 5 5a 5b -1 1 1 2.86 -3.36 -0.47
6 6 6a 6b -1 1 1 1.32 -1.67 -0.47
7 7 7a 7b -1 1 1 4.29 -2.66 0.95
8 8 8a 8b -1 1 1 2.63 -2.78 -0.57
9 9 9a 9b -1 1 1 4.91 -3.07 1.03
10 10 10a 10b -1 1 1 2.21 -2.44 -0.71
11 11 11a 11b -1 1 1 1.40 -2.14 -0.61
12 12 12a 12b -1 1 1 2.62 -2.82 -0.20
13 13 13a 13b -1 1 1 3.98 -1.84 -0.12
14 14 14a 14b -1 1 1 4.10 -3.06 -0.32
15 15 15a 15b -1 1 1 4.34 -2.01 -0.52
16 16 16a 16b -1 1 1 1.78 -1.63 -0.47
17 17 17a 17b -1 1 1 7.10 -3.46 -0.15
18 18 18a 18b -1 1 1 2.35 -1.62 -0.27
19 19 19a 19b -1 1 1 5.95 -2.84 0.46
20 20 20a 20b -1 1 1 8.18 -4.56 -1.16
21 21 21a 21b -1 1 1 4.92 -2.90 -1.01
22 22 22a 22b -1 1 1 8.03 -3.84 -0.69
23 23 23a 23b -1 1 1 10.97 -4.55 -0.09
MD -2.57 0.06
MAD 2.57 0.78
RMSD 2.75 1.35