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PNICO23 results

Density functional: PBEhPBE

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 -0.52 0.18 0.98
2 2 2a 2b -1 1 1 8.02 4.72 5.49 7.97
3 3 3a 3b -1 1 1 0.64 -0.20 0.56 1.38
4 4 4a 4b -1 1 1 4.26 1.57 2.51 4.47
5 5 5a 5b -1 1 1 2.86 -2.13 0.07 1.69
6 6 6a 6b -1 1 1 1.32 -0.86 0.00 0.56
7 7 7a 7b -1 1 1 4.29 1.14 2.01 3.83
8 8 8a 8b -1 1 1 2.63 -0.47 0.37 1.70
9 9 9a 9b -1 1 1 4.91 0.40 1.87 3.82
10 10 10a 10b -1 1 1 2.21 -0.69 0.10 1.21
11 11 11a 11b -1 1 1 1.40 -0.49 0.22 1.27
12 12 12a 12b -1 1 1 2.62 -0.03 0.78 2.37
13 13 13a 13b -1 1 1 3.98 0.03 0.89 0.57
14 14 14a 14b -1 1 1 4.10 0.41 1.09 2.70
15 15 15a 15b -1 1 1 4.34 -0.26 0.55 0.26
16 16 16a 16b -1 1 1 1.78 -0.36 0.34 0.50
17 17 17a 17b -1 1 1 7.10 0.61 1.57 1.88
18 18 18a 18b -1 1 1 2.35 -0.15 0.54 0.75
19 19 19a 19b -1 1 1 5.95 1.14 2.08 2.43
20 20 20a 20b -1 1 1 8.18 -0.32 0.66 1.00
21 21 21a 21b -1 1 1 4.92 -0.16 0.67 0.93
22 22 22a 22b -1 1 1 8.03 -0.43 0.95 1.21
23 23 23a 23b -1 1 1 10.97 -0.57 1.27 1.61
MD 0.10 1.08 1.96
MAD 0.77 1.08 1.96
RMSD 1.24 1.59 2.59