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.
| SPW92 | ||
|---|---|---|
| # | Result | Res. - Ref. |
| 1 | 0.43 | -0.1631 |
| 2 | 0.45 | -0.1663 |
| 3 | 0.57 | -0.3885 |
| 4 | 2.47 | -0.3433 |
| 5 | 0.41 | -0.1821 |
| 6 | 0.41 | -0.1933 |
| 7 | 0.54 | -0.3984 |
| 8 | 0.86 | -0.3135 |
| 9 | 0.91 | -0.3872 |
| 10 | 0.64 | -0.6053 |
| 11 | 2.21 | -0.4199 |
| 12 | 2.32 | -0.4161 |
| 13 | 2.69 | -0.5927 |
| 14 | 2.40 | -0.6844 |
| 15 | 4.13 | -0.7914 |
| MD | -0.40 | |
| MAD | 0.40 | |
| RMSD | 0.44 | |