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.
| TPSS | TPSS-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 1.43 | 2.4302 | 1.70 | 2.6997 |
| 2 | -19.01 | -5.7086 | -16.19 | -2.8896 |
| 3 | -2.12 | 12.1772 | -2.11 | 12.1891 |
| 4 | 2.20 | 21.4039 | -9.70 | 9.4966 |
| 5 | -13.23 | 6.2696 | -14.05 | 5.4503 |
| 6 | -10.11 | 16.7911 | -11.05 | 15.8481 |
| 7 | -29.90 | 8.1965 | -31.68 | 6.4237 |
| 8 | -113.34 | -24.9358 | -113.39 | -24.9865 |
| 9 | -87.83 | 13.1656 | -93.37 | 7.6295 |
| MD | 5.53 | 3.54 | ||
| MAD | 12.34 | 9.73 | ||
| RMSD | 14.25 | 11.83 | ||