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 | 0.90 | 0.0726 |
| 2 | 1.64 | -0.9564 |
| 3 | 2.48 | -0.8864 |
| 4 | 3.72 | -1.1472 |
| 5 | 3.97 | -1.2088 |
| 6 | 3.28 | -1.1944 |
| 7 | 3.50 | -1.1829 |
| 8 | 5.01 | -1.6793 |
| 9 | 4.95 | -1.8011 |
| 10 | 4.66 | -1.4161 |
| 11 | 4.60 | -1.4460 |
| 12 | 5.06 | -1.1081 |
| 13 | 5.34 | -1.4096 |
| 14 | 5.29 | -1.4189 |
| 15 | 0.42 | 0.1480 |
| 16 | 7.95 | 2.0260 |
| 17 | 7.46 | 2.1719 |
| MD | -0.73 | |
| MAD | 1.25 | |
| RMSD | 1.36 | |