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 | 1.91 | 0.3915 |
| 2 | 5.10 | 3.4909 |
| 3 | 4.21 | 2.2651 |
| 4 | 4.85 | 3.0513 |
| 5 | 2.50 | 0.4042 |
| 6 | 5.04 | 3.1038 |
| 7 | 3.11 | 0.9358 |
| 8 | 3.17 | 0.8118 |
| 9 | 6.27 | 3.7110 |
| 10 | 6.12 | 3.4450 |
| MD | 2.16 | |
| MAD | 2.16 | |
| RMSD | 2.52 | |