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 | 0.76 | -0.0658 |
| 2 | 4.38 | 1.7752 |
| 3 | 5.08 | 1.7126 |
| 4 | 7.30 | 2.4316 |
| 5 | 7.78 | 2.5967 |
| 6 | 7.70 | 3.2291 |
| 7 | 7.76 | 3.0790 |
| 8 | 10.09 | 3.4025 |
| 9 | 10.39 | 3.6432 |
| 10 | 9.12 | 3.0354 |
| 11 | 9.24 | 3.1918 |
| 12 | 8.98 | 2.8066 |
| 13 | 9.81 | 3.0595 |
| 14 | 9.44 | 2.7314 |
| 15 | -0.54 | -0.8088 |
| 16 | 1.83 | -4.0931 |
| 17 | -0.99 | -6.2815 |
| MD | 1.50 | |
| MAD | 2.82 | |
| RMSD | 3.11 | |