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 | 0.07 | -0.0108 | 0.19 | 0.1127 |
| 2 | -0.05 | -0.3347 | 0.30 | 0.0166 |
| 3 | -0.15 | -0.5496 | 0.38 | -0.0216 |
| 4 | -0.20 | -0.7581 | 0.55 | -0.0064 |
| 5 | -0.20 | -0.8488 | 0.69 | 0.0407 |
| 6 | -0.23 | -1.0199 | 0.84 | 0.0509 |
| MD | -0.59 | 0.03 | ||
| MAD | 0.59 | 0.04 | ||
| RMSD | 0.68 | 0.05 | ||