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 | 1.94 | 0.6389 |
| 2 | 2.74 | 0.7686 |
| 3 | 3.79 | 0.9969 |
| 4 | 4.85 | 1.1691 |
| 5 | 5.87 | 1.2624 |
| 6 | 7.06 | 1.4570 |
| MD | 1.05 | |
| MAD | 1.05 | |
| RMSD | 1.09 | |