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 | -27.97 | 3.8694 |
| 2 | -1.96 | -1.8973 |
| 3 | 36.46 | -0.8065 |
| 4 | -15.78 | 3.1583 |
| 5 | -45.68 | 2.5877 |
| 6 | -38.79 | 6.2742 |
| 7 | -21.35 | 3.0467 |
| 8 | 40.46 | 0.0587 |
| 9 | -12.84 | 1.7567 |
| 10 | 19.10 | 0.2978 |
| 11 | -29.21 | 1.5911 |
| 12 | 17.70 | 0.1000 |
| MD | 1.67 | |
| MAD | 2.12 | |
| RMSD | 2.74 | |