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 | -4.28 | -2.3818 |
| 2 | -12.75 | -20.4853 |
| 3 | -79.84 | -16.0426 |
| 4 | -5.77 | -3.8320 |
| 5 | -14.88 | -18.2518 |
| 6 | -68.63 | -11.4800 |
| MD | -12.08 | |
| MAD | 12.08 | |
| RMSD | 13.92 | |