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 | 47.31 | 6.7202 |
| 2 | 13.81 | 2.1292 |
| 3 | 45.71 | 10.7711 |
| 4 | 39.06 | 13.1726 |
| 5 | 22.13 | 3.3442 |
| 6 | 30.84 | 12.5365 |
| 7 | 21.89 | -0.4166 |
| 8 | 7.85 | -0.0550 |
| 9 | 26.40 | -11.7294 |
| 10 | -0.29 | -1.2484 |
| 11 | 31.58 | -3.5020 |
| 12 | 10.08 | 4.8834 |
| 13 | 2.01 | -1.8617 |
| 14 | 31.21 | 8.6236 |
| 15 | 14.19 | 3.1206 |
| 16 | 9.59 | -16.4860 |
| 17 | 15.98 | -1.0426 |
| 18 | 5.78 | 1.2635 |
| 19 | 10.74 | -2.6408 |
| 20 | -0.61 | -1.0940 |
| 21 | 21.69 | -5.9200 |
| 22 | 15.95 | -0.1025 |
| MD | 0.93 | |
| MAD | 5.12 | |
| RMSD | 7.03 | |