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PNICO23 results

Density functional: τHCTH

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 -0.88 0.22 1.39
2 2 2a 2b -1 1 1 8.02 0.88 2.30 10.40
3 3 3a 3b -1 1 1 0.64 -0.52 0.61 1.81
4 4 4a 4b -1 1 1 4.26 -0.15 1.35 6.31
5 5 5a 5b -1 1 1 2.86 -3.03 -0.05 2.23
6 6 6a 6b -1 1 1 1.32 -1.14 0.13 0.85
7 7 7a 7b -1 1 1 4.29 -0.63 0.78 5.27
8 8 8a 8b -1 1 1 2.63 -1.39 -0.04 2.44
9 9 9a 9b -1 1 1 4.91 -1.50 0.78 5.18
10 10 10a 10b -1 1 1 2.21 -1.26 -0.02 1.81
11 11 11a 11b -1 1 1 1.40 -0.92 0.20 1.84
12 12 12a 12b -1 1 1 2.62 -0.95 0.33 3.58
13 13 13a 13b -1 1 1 3.98 -1.17 0.40 0.08
14 14 14a 14b -1 1 1 4.10 -0.89 0.27 3.74
15 15 15a 15b -1 1 1 4.34 -1.16 0.33 -0.03
16 16 16a 16b -1 1 1 1.78 -0.86 0.33 0.64
17 17 17a 17b -1 1 1 7.10 -0.99 0.77 2.10
18 18 18a 18b -1 1 1 2.35 -0.83 0.33 0.89
19 19 19a 19b -1 1 1 5.95 -0.69 0.97 2.39
20 20 20a 20b -1 1 1 8.18 -1.63 0.14 1.55
21 21 21a 21b -1 1 1 4.92 -1.05 0.43 1.16
22 22 22a 22b -1 1 1 8.03 -1.84 0.59 1.60
23 23 23a 23b -1 1 1 10.97 -2.45 0.78 2.23
MD -1.09 0.52 2.59
MAD 1.17 0.53 2.59
RMSD 1.31 0.73 3.46