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 | 1.12 | -0.3985 | 1.54 | 0.0173 |
| 2 | 2.52 | 0.9094 | 2.43 | 0.8229 |
| 3 | 2.72 | 0.7747 | 2.95 | 1.0007 |
| 4 | 2.05 | 0.2539 | 2.35 | 0.5556 |
| 5 | 2.03 | -0.0692 | 2.26 | 0.1594 |
| 6 | 2.69 | 0.7608 | 2.65 | 0.7180 |
| 7 | 1.72 | -0.4554 | 2.06 | -0.1186 |
| 8 | 1.98 | -0.3776 | 2.23 | -0.1260 |
| 9 | 3.16 | 0.5980 | 3.29 | 0.7291 |
| 10 | 3.45 | 0.7780 | 3.51 | 0.8331 |
| MD | 0.28 | 0.46 | ||
| MAD | 0.54 | 0.51 | ||
| RMSD | 0.60 | 0.62 | ||