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PNICO23 results

Density functional: HSE03

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 -0.56 0.01 0.84
2 2 2a 2b -1 1 1 8.02 2.67 3.32 5.49
3 3 3a 3b -1 1 1 0.64 -0.37 0.29 1.11
4 4 4a 4b -1 1 1 4.26 0.65 1.46 3.24
5 5 5a 5b -1 1 1 2.86 -2.20 -0.34 1.42
6 6 6a 6b -1 1 1 1.32 -0.83 -0.11 0.51
7 7 7a 7b -1 1 1 4.29 0.33 1.07 2.73
8 8 8a 8b -1 1 1 2.63 -0.66 0.05 1.32
9 9 9a 9b -1 1 1 4.91 -0.20 1.08 2.90
10 10 10a 10b -1 1 1 2.21 -0.76 -0.08 1.00
11 11 11a 11b -1 1 1 1.40 -0.60 0.02 1.04
12 12 12a 12b -1 1 1 2.62 -0.25 0.44 1.91
13 13 13a 13b -1 1 1 3.98 -0.34 0.37 0.14
14 14 14a 14b -1 1 1 4.10 0.11 0.69 2.17
15 15 15a 15b -1 1 1 4.34 -0.31 0.36 0.14
16 16 16a 16b -1 1 1 1.78 -0.40 0.19 0.38
17 17 17a 17b -1 1 1 7.10 0.33 1.09 1.45
18 18 18a 18b -1 1 1 2.35 -0.35 0.24 0.47
19 19 19a 19b -1 1 1 5.95 0.35 1.12 1.48
20 20 20a 20b -1 1 1 8.18 0.24 1.03 1.41
21 21 21a 21b -1 1 1 4.92 -0.12 0.58 0.86
22 22 22a 22b -1 1 1 8.03 -0.31 0.82 1.16
23 23 23a 23b -1 1 1 10.97 -0.38 1.12 1.56
MD -0.17 0.65 1.51
MAD 0.58 0.69 1.51
RMSD 0.84 0.99 1.91