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.
| oTPSS | oTPSS-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 24.24 | 33.2445 | 4.66 | 13.6565 |
| 2 | -75.64 | -17.1380 | -62.25 | -3.7460 |
| 3 | 7.37 | 9.2703 | -1.06 | 0.8423 |
| 4 | 23.98 | 14.5774 | 7.66 | -1.7366 |
| 5 | -7.55 | -5.3509 | -2.66 | -0.4569 |
| 6 | -20.35 | -23.9496 | 1.47 | -2.1286 |
| MD | 1.78 | 1.07 | ||
| MAD | 17.26 | 3.76 | ||
| RMSD | 19.58 | 5.90 | ||
| max | 33.24 | 13.66 | ||
| min | -23.95 | -3.75 | ||