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.
| MP2 | ||
|---|---|---|
| # | Result | Res. - Ref. |
| 1 | 38.90 | 0.4961 |
| 2 | 28.83 | 3.8349 |
| 3 | 22.27 | 3.0660 |
| 4 | 92.24 | 9.0402 |
| 5 | 79.60 | 25.0050 |
| 6 | 54.65 | 7.5463 |
| MD | 8.16 | |
| MAD | 8.16 | |
| RMSD | 11.46 | |