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.
| TPSS0 | TPSS0-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 172.78 | 4.9759 | 172.86 | 5.0620 |
| 2 | 201.23 | 7.8283 | 201.46 | 8.0567 |
| 3 | 218.88 | 9.1837 | 219.12 | 9.4173 |
| 4 | 230.10 | 10.3951 | 230.33 | 10.6336 |
| 5 | 215.00 | 3.0951 | 215.02 | 3.1212 |
| 6 | 174.65 | 3.0518 | 174.67 | 3.0668 |
| 7 | 162.41 | 5.0067 | 162.48 | 5.0789 |
| 8 | 158.77 | 1.9704 | 158.96 | 2.1620 |
| 9 | 197.08 | 4.3803 | 197.36 | 4.6639 |
| 10 | 177.38 | 3.1840 | 177.45 | 3.2494 |
| 11 | 140.26 | 2.4561 | 140.28 | 2.4811 |
| 12 | 108.13 | 1.8338 | 108.13 | 1.8340 |
| MD | 4.78 | 4.90 | ||
| MAD | 4.78 | 4.90 | ||
| RMSD | 5.52 | 5.65 | ||