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 | 1.37 | 0.0664 |
| 2 | 2.11 | 0.1392 |
| 3 | 3.06 | 0.2746 |
| 4 | 4.01 | 0.3296 |
| 5 | 4.98 | 0.3696 |
| 6 | 6.03 | 0.4254 |
| MD | 0.27 | |
| MAD | 0.27 | |
| RMSD | 0.30 | |