All results were obtained with the def2-TZVPP and def2-QZVP basis sets and extrapolated to the CBS limit.
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.
| SCS-MP2 | ||
|---|---|---|
| # | Result | Res. - Ref. |
| 1 | 38.87 | 0.4746 |
| 2 | 28.37 | 3.3710 |
| 3 | 21.22 | 2.0214 |
| 4 | 85.23 | 2.0264 |
| 5 | 72.23 | 17.6339 |
| 6 | 48.81 | 1.7107 |
| MD | 4.54 | |
| MAD | 4.54 | |
| RMSD | 7.46 | |