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 | -11.08 | -2.0841 |
| 2 | -59.68 | -1.1810 |
| 3 | -3.80 | -1.8960 |
| 4 | 3.76 | -4.4412 |
| 5 | -2.79 | 0.3072 |
| 6 | 4.71 | 4.3058 |
| MD | -0.83 | |
| MAD | 2.37 | |
| RMSD | 2.82 | |