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) and root mean square (RMSD) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.
| SPW92 | ||
|---|---|---|
| # | Result | Res. - Ref. |
| 1 | 0.25 | 0.1733 |
| 2 | 0.51 | 0.2343 |
| 3 | 0.64 | 0.2387 |
| 4 | 0.84 | 0.2781 |
| 5 | 0.91 | 0.2625 |
| 6 | 0.99 | 0.2029 |
| MD | 0.23 | |
| MAD | 0.23 | |
| RMSD | 0.23 | |