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PNICO23 results

Density functional: PBE

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 -0.55 0.03 0.41
2 2 2a 2b -1 1 1 8.02 4.98 5.62 6.75
3 3 3a 3b -1 1 1 0.64 -0.30 0.41 0.70
4 4 4a 4b -1 1 1 4.26 1.54 2.33 3.19
5 5 5a 5b -1 1 1 2.86 -2.24 -0.31 0.27
6 6 6a 6b -1 1 1 1.32 -0.89 -0.16 0.12
7 7 7a 7b -1 1 1 4.29 1.06 1.76 2.60
8 8 8a 8b -1 1 1 2.63 -0.59 0.10 0.73
9 9 9a 9b -1 1 1 4.91 0.27 1.52 2.41
10 10 10a 10b -1 1 1 2.21 -0.77 -0.09 0.42
11 11 11a 11b -1 1 1 1.40 -0.56 0.09 0.54
12 12 12a 12b -1 1 1 2.62 -0.13 0.57 1.27
13 13 13a 13b -1 1 1 3.98 -0.06 0.64 0.64
14 14 14a 14b -1 1 1 4.10 0.29 0.85 1.58
15 15 15a 15b -1 1 1 4.34 -0.33 0.38 0.34
16 16 16a 16b -1 1 1 1.78 -0.41 0.22 0.37
17 17 17a 17b -1 1 1 7.10 0.45 1.19 1.63
18 18 18a 18b -1 1 1 2.35 -0.18 0.38 0.61
19 19 19a 19b -1 1 1 5.95 0.99 1.76 2.15
20 20 20a 20b -1 1 1 8.18 -0.49 0.29 0.74
21 21 21a 21b -1 1 1 4.92 -0.28 0.45 0.72
22 22 22a 22b -1 1 1 8.03 -0.65 0.52 0.90
23 23 23a 23b -1 1 1 10.97 -0.76 0.80 1.31
MD 0.02 0.84 1.32
MAD 0.82 0.89 1.32
RMSD 1.30 1.48 1.94