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 | -2.11 | -0.2132 |
| 2 | 9.14 | 1.4035 |
| 3 | -56.48 | 7.3201 |
| 4 | -2.46 | -0.5212 |
| 5 | 2.54 | -0.8305 |
| 6 | -52.32 | 4.8285 |
| MD | 2.00 | |
| MAD | 2.52 | |
| RMSD | 3.65 | |