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 | -0.90 | 1.0000 | -2.23 | -0.3320 |
| 2 | 2.53 | -5.2120 | 1.15 | -6.5898 |
| 3 | -74.19 | -10.3883 | -74.88 | -11.0841 |
| 4 | -1.04 | 0.9040 | -2.77 | -0.8338 |
| 5 | -1.12 | -4.4928 | -3.42 | -6.7907 |
| 6 | -65.18 | -8.0291 | -66.56 | -9.4139 |
| MD | -4.37 | -5.84 | ||
| MAD | 5.00 | 5.84 | ||
| RMSD | 6.08 | 7.09 | ||