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 | 42.13 | 3.7331 |
| 2 | 27.63 | 2.6289 |
| 3 | 21.15 | 1.9462 |
| 4 | 103.41 | 20.2144 |
| 5 | 63.08 | 8.4848 |
| 6 | 51.42 | 4.3201 |
| MD | 6.89 | |
| MAD | 6.89 | |
| RMSD | 9.34 | |