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 | 55.36 | -2.0811 |
| 2 | 32.39 | -2.9489 |
| 3 | 35.17 | -2.0810 |
| 4 | 32.81 | -2.4694 |
| 5 | 12.54 | -10.0255 |
| 6 | -21.59 | -20.5772 |
| 7 | 0.87 | -0.2100 |
| 8 | -0.56 | -10.0602 |
| 9 | 9.07 | -1.4319 |
| 10 | 68.59 | -0.9749 |
| 11 | 82.53 | -11.8340 |
| MD | -5.88 | |
| MAD | 5.88 | |
| RMSD | 8.48 | |