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 | -46.82 | -14.9834 |
| 2 | 9.25 | 9.3119 |
| 3 | 45.36 | 8.0927 |
| 4 | -32.58 | -13.6423 |
| 5 | -49.13 | -0.8623 |
| 6 | -68.88 | -23.8204 |
| 7 | -41.25 | -16.8536 |
| 8 | 32.12 | -8.2793 |
| 9 | -23.35 | -8.7457 |
| 10 | 13.50 | -5.3026 |
| 11 | -36.55 | -5.7504 |
| 12 | 13.30 | -4.3004 |
| MD | -7.09 | |
| MAD | 10.00 | |
| RMSD | 11.69 | |