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.
| S2-MP2 | ||
|---|---|---|
| # | Result | Res. - Ref. |
| 1 | 1.52 | -0.0014 |
| 2 | 1.68 | 0.0747 |
| 3 | 1.91 | -0.0358 |
| 4 | 1.89 | 0.0962 |
| 5 | 2.17 | 0.0732 |
| 6 | 2.06 | 0.1275 |
| 7 | 2.44 | 0.2655 |
| 8 | 2.64 | 0.2802 |
| 9 | 2.57 | 0.0055 |
| 10 | 2.80 | 0.1276 |
| MD | 0.10 | |
| MAD | 0.11 | |
| RMSD | 0.14 | |