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 | -2.51 | -0.6129 |
| 2 | 6.41 | -1.3305 |
| 3 | -56.04 | 7.7559 |
| 4 | -3.02 | -1.0772 |
| 5 | -0.20 | -3.5670 |
| 6 | -51.99 | 5.1560 |
| MD | 1.05 | |
| MAD | 3.25 | |
| RMSD | 4.14 | |