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 | -0.61 | 1.2878 | -1.94 | -0.0432 |
| 2 | 3.03 | -4.7080 | 2.17 | -5.5690 |
| 3 | -57.94 | 5.8604 | -58.39 | 5.4144 |
| 4 | -1.03 | 0.9099 | -2.74 | -0.7951 |
| 5 | -1.14 | -4.5085 | -2.87 | -6.2435 |
| 6 | -48.32 | 8.8258 | -49.55 | 7.5958 |
| MD | 1.28 | 0.06 | ||
| MAD | 4.35 | 4.28 | ||
| RMSD | 5.12 | 5.13 | ||
| max | 8.83 | 7.60 | ||
| min | -4.71 | -6.24 | ||