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PNICO23 results

Density functional: PW91P86

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 0.17 0.57
2 2 2a 2b -1 1 1 8.02 5.96 6.41
3 3 3a 3b -1 1 1 0.64 0.38 0.81
4 4 4a 4b -1 1 1 4.26 2.64 3.17
5 5 5a 5b -1 1 1 2.86 -1.13 0.12
6 6 6a 6b -1 1 1 1.32 -0.23 0.26
7 7 7a 7b -1 1 1 4.29 2.25 2.74
8 8 8a 8b -1 1 1 2.63 0.43 0.91
9 9 9a 9b -1 1 1 4.91 1.54 2.37
10 10 10a 10b -1 1 1 2.21 0.07 0.52
11 11 11a 11b -1 1 1 1.40 0.19 0.59
12 12 12a 12b -1 1 1 2.62 0.88 1.33
13 13 13a 13b -1 1 1 3.98 1.05 1.55
14 14 14a 14b -1 1 1 4.10 1.36 1.76
15 15 15a 15b -1 1 1 4.34 0.65 1.12
16 16 16a 16b -1 1 1 1.78 0.40 0.81
17 17 17a 17b -1 1 1 7.10 1.80 2.37
18 18 18a 18b -1 1 1 2.35 0.65 1.05
19 19 19a 19b -1 1 1 5.95 2.39 2.94
20 20 20a 20b -1 1 1 8.18 0.91 1.49
21 21 21a 21b -1 1 1 4.92 0.79 1.27
22 22 22a 22b -1 1 1 8.03 0.80 1.62
23 23 23a 23b -1 1 1 10.97 0.92 2.01
MD 1.08 1.64
MAD 1.20 1.64
RMSD 1.72 2.10