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 | 38.92 | 3.1227 |
| 2 | 50.97 | -1.6308 |
| 3 | 34.35 | 2.9466 |
| 4 | 33.84 | 5.4373 |
| 5 | 38.97 | 1.1689 |
| 6 | 32.39 | 2.3858 |
| 7 | 25.09 | 3.6935 |
| MD | 2.45 | |
| MAD | 2.91 | |
| RMSD | 3.19 | |