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 | -1.27 | 0.6305 | -2.68 | -0.7805 |
| 2 | -1.01 | -8.7519 | -2.39 | -10.1309 |
| 3 | -63.37 | 0.4288 | -63.96 | -0.1562 |
| 4 | -1.91 | 0.0251 | -3.77 | -1.8329 |
| 5 | -4.50 | -7.8673 | -7.02 | -10.3893 |
| 6 | -52.72 | 4.4266 | -54.29 | 2.8566 |
| MD | -1.85 | -3.41 | ||
| MAD | 3.69 | 4.36 | ||
| RMSD | 5.14 | 6.09 | ||
| max | 4.43 | 2.86 | ||
| min | -8.75 | -10.39 | ||