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PNICO23 results

Density functional: PWPB95

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 -0.65 -0.28 -0.03
2 2 2a 2b -1 1 1 8.02 -0.22 0.19 0.86
3 3 3a 3b -1 1 1 0.64 -0.62 -0.20 0.06
4 4 4a 4b -1 1 1 4.26 -0.82 -0.31 0.24
5 5 5a 5b -1 1 1 2.86 -1.86 -0.67 -0.12
6 6 6a 6b -1 1 1 1.32 -0.75 -0.28 -0.11
7 7 7a 7b -1 1 1 4.29 -0.76 -0.29 0.21
8 8 8a 8b -1 1 1 2.63 -1.00 -0.53 -0.14
9 9 9a 9b -1 1 1 4.91 -1.12 -0.30 0.23
10 10 10a 10b -1 1 1 2.21 -0.95 -0.51 -0.16
11 11 11a 11b -1 1 1 1.40 -0.80 -0.41 -0.07
12 12 12a 12b -1 1 1 2.62 -0.92 -0.47 0.00
13 13 13a 13b -1 1 1 3.98 -0.44 0.03 -0.20
14 14 14a 14b -1 1 1 4.10 -0.64 -0.28 0.19
15 15 15a 15b -1 1 1 4.34 -0.37 0.05 -0.14
16 16 16a 16b -1 1 1 1.78 -0.46 -0.09 -0.09
17 17 17a 17b -1 1 1 7.10 -0.43 0.07 0.06
18 18 18a 18b -1 1 1 2.35 -0.45 -0.08 -0.07
19 19 19a 19b -1 1 1 5.95 -0.51 -0.01 -0.00
20 20 20a 20b -1 1 1 8.18 -0.52 0.00 0.01
21 21 21a 21b -1 1 1 4.92 -0.51 -0.07 -0.05
22 22 22a 22b -1 1 1 8.03 -0.72 0.00 -0.04
23 23 23a 23b -1 1 1 10.97 -0.87 0.09 0.03
MD -0.71 -0.19 0.03
MAD 0.71 0.23 0.14
RMSD 0.78 0.30 0.22