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 | 0.76 | -0.0659 |
| 2 | 4.37 | 1.7725 |
| 3 | 5.08 | 1.7097 |
| 4 | 7.30 | 2.4297 |
| 5 | 7.77 | 2.5941 |
| 6 | 7.69 | 3.2226 |
| 7 | 7.75 | 3.0721 |
| 8 | 10.09 | 3.3972 |
| 9 | 10.39 | 3.6364 |
| 10 | 9.11 | 3.0277 |
| 11 | 9.23 | 3.1844 |
| 12 | 8.97 | 2.8026 |
| 13 | 9.80 | 3.0527 |
| 14 | 9.43 | 2.7238 |
| 15 | -0.54 | -0.8068 |
| 16 | 1.83 | -4.0877 |
| 17 | -0.98 | -6.2729 |
| MD | 1.49 | |
| MAD | 2.82 | |
| RMSD | 3.11 | |