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 | 20.30 | 29.3041 | 5.53 | 14.5345 |
| 2 | -69.71 | -11.2130 | -59.57 | -1.0730 |
| 3 | 6.49 | 8.3943 | 1.91 | 3.8146 |
| 4 | 21.77 | 13.5693 | 13.12 | 4.9211 |
| 5 | -6.74 | -3.6422 | -3.39 | -0.2873 |
| 6 | -16.48 | -16.8802 | -1.80 | -2.1962 |
| MD | 3.26 | 3.29 | ||
| MAD | 13.83 | 4.47 | ||
| RMSD | 16.01 | 6.53 | ||