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PNICO23 results

Density functional: PBE0

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 -0.05 0.33
2 2 2a 2b -1 1 1 8.02 2.79 3.47 4.45
3 3 3a 3b -1 1 1 0.64 -0.51 0.22 0.52
4 4 4a 4b -1 1 1 4.26 0.47 1.32 2.09
5 5 5a 5b -1 1 1 2.86 -2.37 -0.39 0.30
6 6 6a 6b -1 1 1 1.32 -0.92 -0.17 0.12
7 7 7a 7b -1 1 1 4.29 0.18 0.93 1.67
8 8 8a 8b -1 1 1 2.63 -0.84 -0.11 0.48
9 9 9a 9b -1 1 1 4.91 -0.40 0.93 1.73
10 10 10a 10b -1 1 1 2.21 -0.91 -0.20 0.30
11 11 11a 11b -1 1 1 1.40 -0.72 -0.06 0.39
12 12 12a 12b -1 1 1 2.62 -0.43 0.30 0.96
13 13 13a 13b -1 1 1 3.98 -0.47 0.26 0.15
14 14 14a 14b -1 1 1 4.10 -0.08 0.52 1.19
15 15 15a 15b -1 1 1 4.34 -0.44 0.28 0.15
16 16 16a 16b -1 1 1 1.78 -0.49 0.15 0.26
17 17 17a 17b -1 1 1 7.10 0.11 0.89 1.18
18 18 18a 18b -1 1 1 2.35 -0.43 0.18 0.33
19 19 19a 19b -1 1 1 5.95 0.15 0.97 1.22
20 20 20a 20b -1 1 1 8.18 -0.02 0.81 1.10
21 21 21a 21b -1 1 1 4.92 -0.34 0.41 0.60
22 22 22a 22b -1 1 1 8.03 -0.57 0.63 0.88
23 23 23a 23b -1 1 1 10.97 -0.64 0.96 1.28
MD -0.33 0.53 0.94
MAD 0.65 0.62 0.94
RMSD 0.92 0.94 1.32