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 |