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.
| SOS-MP2 | ||
|---|---|---|
| # | Result | Res. - Ref. |
| 1 | 38.86 | 0.4639 |
| 2 | 28.14 | 3.1391 |
| 3 | 20.70 | 1.4991 |
| 4 | 81.72 | -1.4805 |
| 5 | 68.55 | 13.9484 |
| 6 | 45.89 | -1.2070 |
| MD | 2.73 | |
| MAD | 3.62 | |
| RMSD | 5.92 | |