back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to PNICO23 main page   back to TPSSh main page

PNICO23 results

Density functional: TPSSh

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 -0.22 0.29
2 2 2a 2b -1 1 1 8.02 1.90 2.78 4.12
3 3 3a 3b -1 1 1 0.64 -0.76 0.17 0.62
4 4 4a 4b -1 1 1 4.26 0.11 1.19 2.27
5 5 5a 5b -1 1 1 2.86 -3.00 -0.39 0.60
6 6 6a 6b -1 1 1 1.32 -1.30 -0.32 0.09
7 7 7a 7b -1 1 1 4.29 -0.24 0.73 1.75
8 8 8a 8b -1 1 1 2.63 -1.33 -0.38 0.43
9 9 9a 9b -1 1 1 4.91 -0.90 0.79 1.92
10 10 10a 10b -1 1 1 2.21 -1.30 -0.38 0.31
11 11 11a 11b -1 1 1 1.40 -1.03 -0.17 0.46
12 12 12a 12b -1 1 1 2.62 -0.81 0.13 1.04
13 13 13a 13b -1 1 1 3.98 -0.89 0.08 -0.07
14 14 14a 14b -1 1 1 4.10 -0.46 0.32 1.23
15 15 15a 15b -1 1 1 4.34 -0.92 0.05 -0.14
16 16 16a 16b -1 1 1 1.78 -0.84 0.01 0.16
17 17 17a 17b -1 1 1 7.10 -0.15 0.90 1.28
18 18 18a 18b -1 1 1 2.35 -0.79 -0.01 0.22
19 19 19a 19b -1 1 1 5.95 -0.01 1.07 1.42
20 20 20a 20b -1 1 1 8.18 -0.41 0.68 1.08
21 21 21a 21b -1 1 1 4.92 -0.71 0.28 0.55
22 22 22a 22b -1 1 1 8.03 -1.05 0.56 0.88
23 23 23a 23b -1 1 1 10.97 -1.16 0.99 1.41
MD -0.74 0.39 0.95
MAD 0.92 0.55 0.97
RMSD 1.11 0.80 1.33