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 | -10.99 | -1.9871 |
| 2 | -59.67 | -1.1652 |
| 3 | -3.80 | -1.8964 |
| 4 | 3.76 | -4.4403 |
| 5 | -2.79 | 0.3054 |
| 6 | 4.69 | 4.2907 |
| MD | -0.82 | |
| MAD | 2.35 | |
| RMSD | 2.80 | |