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 | 1.18 | 1.0410 |
| 2 | 0.89 | -0.0108 |
| 3 | 2.31 | 1.1619 |
| 4 | 1.68 | 0.8917 |
| 5 | 2.75 | 1.4397 |
| 6 | 1.71 | -0.1613 |
| 7 | 2.38 | 0.0096 |
| 8 | 3.06 | 0.9903 |
| 9 | 2.90 | 0.3863 |
| 10 | 2.78 | 0.7397 |
| MD | 0.65 | |
| MAD | 0.68 | |
| RMSD | 0.84 | |