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PNICO23 results

Density functional: LC-ωhPBE

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 -1.02 -0.28 0.23
2 2 2a 2b -1 1 1 8.02 -0.71 0.14 1.60
3 3 3a 3b -1 1 1 0.64 -0.87 -0.02 0.44
4 4 4a 4b -1 1 1 4.26 -1.41 -0.40 0.75
5 5 5a 5b -1 1 1 2.86 -2.70 -0.39 0.55
6 6 6a 6b -1 1 1 1.32 -1.14 -0.23 0.12
7 7 7a 7b -1 1 1 4.29 -1.30 -0.37 0.70
8 8 8a 8b -1 1 1 2.63 -1.46 -0.57 0.25
9 9 9a 9b -1 1 1 4.91 -1.58 -0.00 1.14
10 10 10a 10b -1 1 1 2.21 -1.37 -0.52 0.17
11 11 11a 11b -1 1 1 1.40 -1.15 -0.38 0.27
12 12 12a 12b -1 1 1 2.62 -1.27 -0.41 0.56
13 13 13a 13b -1 1 1 3.98 -1.11 -0.20 -0.43
14 14 14a 14b -1 1 1 4.10 -1.01 -0.27 0.71
15 15 15a 15b -1 1 1 4.34 -0.86 -0.00 -0.22
16 16 16a 16b -1 1 1 1.78 -0.87 -0.13 -0.01
17 17 17a 17b -1 1 1 7.10 -0.87 0.13 0.42
18 18 18a 18b -1 1 1 2.35 -0.91 -0.15 -0.01
19 19 19a 19b -1 1 1 5.95 -0.99 0.01 0.29
20 20 20a 20b -1 1 1 8.18 -0.45 0.58 0.89
21 21 21a 21b -1 1 1 4.92 -0.90 -0.01 0.21
22 22 22a 22b -1 1 1 8.03 -1.18 0.27 0.51
23 23 23a 23b -1 1 1 10.97 -1.33 0.60 0.92
MD -1.15 -0.11 0.44
MAD 1.15 0.26 0.50
RMSD 1.22 0.32 0.62