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 | -8.70 | 0.3010 |
| 2 | -59.47 | -0.9655 |
| 3 | 0.80 | 2.6973 |
| 4 | 13.08 | 4.8793 |
| 5 | -4.80 | -1.6963 |
| 6 | -7.35 | -7.7520 |
| MD | -0.42 | |
| MAD | 3.05 | |
| RMSD | 3.98 | |