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PNICO23 results

Density functional: τHCTHhyb

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 -0.77 0.04 0.90
2 2 2a 2b -1 1 1 8.02 1.48 2.39 6.11
3 3 3a 3b -1 1 1 0.64 -0.52 0.38 1.22
4 4 4a 4b -1 1 1 4.26 0.12 1.23 3.87
5 5 5a 5b -1 1 1 2.86 -2.50 0.10 1.57
6 6 6a 6b -1 1 1 1.32 -1.04 -0.03 0.50
7 7 7a 7b -1 1 1 4.29 -0.17 0.85 3.31
8 8 8a 8b -1 1 1 2.63 -1.01 -0.02 1.58
9 9 9a 9b -1 1 1 4.91 -0.79 0.95 3.43
10 10 10a 10b -1 1 1 2.21 -1.04 -0.11 1.15
11 11 11a 11b -1 1 1 1.40 -0.84 -0.01 1.15
12 12 12a 12b -1 1 1 2.62 -0.63 0.32 2.30
13 13 13a 13b -1 1 1 3.98 -0.77 0.25 -0.03
14 14 14a 14b -1 1 1 4.10 -0.39 0.41 2.48
15 15 15a 15b -1 1 1 4.34 -0.76 0.20 -0.07
16 16 16a 16b -1 1 1 1.78 -0.67 0.15 0.37
17 17 17a 17b -1 1 1 7.10 -0.27 0.84 1.46
18 18 18a 18b -1 1 1 2.35 -0.65 0.16 0.48
19 19 19a 19b -1 1 1 5.95 -0.18 0.92 1.56
20 20 20a 20b -1 1 1 8.18 -0.51 0.64 1.29
21 21 21a 21b -1 1 1 4.92 -0.52 0.46 0.88
22 22 22a 22b -1 1 1 8.03 -0.89 0.74 1.24
23 23 23a 23b -1 1 1 10.97 -1.15 1.00 1.69
MD -0.63 0.52 1.67
MAD 0.77 0.53 1.68
RMSD 0.91 0.76 2.17