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 | 39.80 | 1.3982 | 39.98 | 1.5848 |
| 2 | 24.43 | -0.5652 | 25.26 | 0.2598 |
| 3 | 16.83 | -2.3696 | 18.12 | -1.0803 |
| 4 | 87.27 | 4.0727 | 89.50 | 6.3001 |
| 5 | 52.80 | -1.7982 | 59.03 | 4.4313 |
| 6 | 44.82 | -2.2806 | 54.08 | 6.9773 |
| MD | -0.26 | 3.08 | ||
| MAD | 2.08 | 3.44 | ||
| RMSD | 2.34 | 4.32 | ||