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.
| TPSSh | TPSSh-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -0.39 | -1.6874 | 1.45 | 0.1480 |
| 2 | -0.66 | -2.6295 | 2.16 | 0.1948 |
| 3 | -1.06 | -3.8515 | 3.08 | 0.2905 |
| 4 | -1.44 | -5.1175 | 3.96 | 0.2828 |
| 5 | -1.86 | -6.4655 | 4.87 | 0.2645 |
| 6 | -2.31 | -7.9135 | 5.73 | 0.1280 |
| MD | -4.61 | 0.22 | ||
| MAD | 4.61 | 0.22 | ||
| RMSD | 5.09 | 0.23 | ||