back to GMTKN30 main page
back to previous page

The CYCONF subset - Results for oTPSS

All results were obtained with the def2-QZVP basis set.
For each data point of the subset, the actual result in Eh and the
deviation from the reference value (Res. - Ref.; in kcal/mol) are given.
At the end of the table, mean (MD), mean absolute (MAD) and root mean square (RMSD) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.

oTPSS oTPSS-D3
# Result Res. - Ref. Result Res. - Ref.
1 0.86 -0.6625 1.45 -0.0695
2 3.19 1.5790 3.13 1.5207
3 3.15 1.2019 3.55 1.5980
4 2.32 0.5229 2.84 1.0495
5 1.85 -0.2480 2.18 0.0828
6 3.40 1.4717 3.46 1.5283
7 1.59 -0.5893 2.06 -0.1193
8 1.78 -0.5766 2.08 -0.2812
9 3.50 0.9365 3.74 1.1781
10 4.05 1.3796 4.21 1.5365
MD 0.50 0.80
MAD 0.92 0.90
RMSD 1.02 1.10