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 | -4.67 | -4.8075 |
| 2 | -2.99 | -3.8885 |
| 3 | 1.50 | 0.3546 |
| 4 | -3.36 | -4.1457 |
| 5 | 1.36 | 0.0468 |
| 6 | -1.34 | -3.2141 |
| 7 | 1.94 | -0.4263 |
| 8 | 2.09 | 0.0192 |
| 9 | 1.35 | -1.1633 |
| 10 | -1.49 | -3.5332 |
| MD | -2.08 | |
| MAD | 2.16 | |
| RMSD | 2.83 | |