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 | 38.96 | 3.1601 | 39.83 | 4.0344 |
| 2 | 48.42 | -4.1839 | 49.72 | -2.8847 |
| 3 | 28.96 | -2.4362 | 32.38 | 0.9770 |
| 4 | 25.34 | -3.0564 | 30.13 | 1.7316 |
| 5 | 37.18 | -0.6171 | 39.95 | 2.1490 |
| 6 | 28.13 | -1.8740 | 32.33 | 2.3267 |
| 7 | 18.14 | -3.2571 | 23.93 | 2.5316 |
| MD | -1.75 | 1.55 | ||
| MAD | 2.65 | 2.38 | ||
| RMSD | 2.86 | 2.54 | ||