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 | 39.31 | 0.9082 | 39.46 | 1.0650 |
| 2 | 24.14 | -0.8565 | 24.93 | -0.0686 |
| 3 | 16.56 | -2.6375 | 17.78 | -1.4157 |
| 4 | 88.08 | 4.8809 | 90.32 | 7.1217 |
| 5 | 52.87 | -1.7280 | 58.75 | 4.1507 |
| 6 | 44.45 | -2.6507 | 53.08 | 5.9770 |
| MD | -0.35 | 2.81 | ||
| MAD | 2.28 | 3.30 | ||
| RMSD | 2.66 | 4.22 | ||