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), root mean square (RMSD),
maximum (max) and minimum (min) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. J. Chem. Theory Comput. 2010, 6, 107-126.
| TPSS | TPSS-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 20.30 | 29.3041 | -1.55 | 7.4451 |
| 2 | -69.71 | -11.2130 | -55.00 | 3.5050 |
| 3 | 6.49 | 8.3943 | -3.92 | -2.0177 |
| 4 | 21.77 | 12.3693 | 1.27 | -8.1307 |
| 5 | -6.74 | -4.5422 | -1.28 | 0.9218 |
| 6 | -16.48 | -20.0802 | 6.80 | 3.2008 |
| MD | 2.37 | 0.82 | ||
| MAD | 14.32 | 4.20 | ||
| RMSD | 16.49 | 4.98 | ||
| max | 29.30 | 7.45 | ||
| min | -20.08 | -8.13 | ||