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 | 0.82 | 1.8188 | 1.08 | 2.0828 |
| 2 | -16.00 | -2.6968 | -13.15 | 0.1525 |
| 3 | -4.39 | 9.9148 | -4.38 | 9.9157 |
| 4 | -0.65 | 18.5520 | -12.22 | 6.9840 |
| 5 | -18.78 | 0.7232 | -19.41 | 0.0934 |
| 6 | -8.15 | 18.7510 | -9.00 | 17.9009 |
| 7 | -32.75 | 5.3489 | -34.42 | 3.6849 |
| 8 | -110.29 | -21.8930 | -110.35 | -21.9466 |
| 9 | -87.08 | 13.9193 | -92.52 | 8.4758 |
| MD | 4.94 | 3.04 | ||
| MAD | 10.40 | 7.92 | ||
| RMSD | 12.94 | 10.74 | ||