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.
| SVWN | ||
|---|---|---|
| # | Result | Res. - Ref. |
| 1 | 0.85 | 1.8471 |
| 2 | 23.37 | 36.6675 |
| 3 | -0.73 | 13.5659 |
| 4 | -25.69 | -6.4887 |
| 5 | -39.91 | -20.4086 |
| 6 | 1.89 | 28.7872 |
| 7 | -47.56 | -9.4646 |
| 8 | -143.57 | -55.1730 |
| 9 | -147.93 | -46.9266 |
| MD | -6.40 | |
| MAD | 24.37 | |
| RMSD | 30.10 | |