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 | 10.62 | 19.6153 | -3.34 | 5.6553 |
| 2 | -72.66 | -14.1645 | -63.26 | -4.7608 |
| 3 | 5.92 | 7.8161 | 1.44 | 3.3389 |
| 4 | 21.41 | 13.2082 | 12.94 | 4.7439 |
| 5 | -6.66 | -3.5608 | -3.44 | -0.3366 |
| 6 | -15.15 | -15.5467 | -1.42 | -1.8191 |
| MD | 1.23 | 1.14 | ||
| MAD | 12.32 | 3.44 | ||
| RMSD | 13.39 | 3.91 | ||