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 | 162.35 | -5.4530 |
| 2 | 188.31 | -5.0858 |
| 3 | 205.80 | -3.9046 |
| 4 | 217.11 | -2.5883 |
| 5 | 206.88 | -5.0185 |
| 6 | 168.75 | -2.8504 |
| 7 | 153.89 | -3.5124 |
| 8 | 150.12 | -6.6831 |
| 9 | 183.46 | -9.2370 |
| 10 | 169.27 | -4.9293 |
| 11 | 134.94 | -2.8645 |
| 12 | 104.28 | -2.0160 |
| MD | -4.51 | |
| MAD | 4.51 | |
| RMSD | 4.91 | |