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 | 79.82 | 22.3764 | 79.82 | 22.3774 |
| 2 | 43.62 | 8.2832 | 45.60 | 10.2602 |
| 3 | 53.86 | 16.6105 | 55.13 | 17.8765 |
| 4 | 39.95 | 4.6706 | 44.84 | 9.5646 |
| 5 | 26.85 | 4.2842 | 28.98 | 6.4062 |
| 6 | 19.21 | 20.2220 | 18.79 | 19.7980 |
| 7 | 1.93 | 0.8548 | 2.79 | 1.7058 |
| 8 | 4.45 | -5.0453 | 12.34 | 2.8397 |
| 9 | 15.91 | 5.4051 | 17.00 | 6.4991 |
| 10 | 70.62 | 1.0601 | 71.23 | 1.6671 |
| 11 | 122.85 | 28.4902 | 123.33 | 28.9672 |
| MD | 9.75 | 11.63 | ||
| MAD | 10.66 | 11.63 | ||
| RMSD | 14.02 | 14.60 | ||
| max | 28.49 | 28.97 | ||
| min | -5.05 | 1.67 | ||