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 | 0.90 | 0.0693 | 0.76 | -0.0653 |
| 2 | 2.79 | 0.1885 | 3.41 | 0.8052 |
| 3 | 3.65 | 0.2835 | 4.12 | 0.7457 |
| 4 | 4.65 | -0.2249 | 5.06 | 0.1903 |
| 5 | 4.85 | -0.3274 | 5.33 | 0.1540 |
| 6 | 5.15 | 0.6813 | 5.31 | 0.8390 |
| 7 | 5.15 | 0.4711 | 5.33 | 0.6516 |
| 8 | 5.92 | -0.7651 | 6.63 | -0.0566 |
| 9 | 6.42 | -0.3350 | 7.12 | 0.3732 |
| 10 | 6.10 | 0.0241 | 6.66 | 0.5770 |
| 11 | 6.27 | 0.2227 | 6.82 | 0.7663 |
| 12 | 6.66 | 0.4874 | 6.65 | 0.4825 |
| 13 | 6.30 | -0.4494 | 6.89 | 0.1443 |
| 14 | 6.39 | -0.3176 | 6.82 | 0.1051 |
| 15 | 0.32 | 0.0499 | 0.19 | -0.0787 |
| 16 | 5.65 | -0.2700 | 3.46 | -2.4585 |
| 17 | 4.35 | -0.9420 | 2.16 | -3.1336 |
| MD | -0.07 | 0.00 | ||
| MAD | 0.36 | 0.68 | ||
| RMSD | 0.43 | 1.07 | ||