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.
| S2-MP2 | ||
|---|---|---|
| # | Result | Res. - Ref. |
| 1 | -31.48 | 0.3612 |
| 2 | -0.35 | -0.2860 |
| 3 | 36.30 | -0.9692 |
| 4 | -20.23 | -1.2882 |
| 5 | -50.29 | -2.0243 |
| 6 | -47.09 | -2.0327 |
| 7 | -26.03 | -1.6269 |
| 8 | 40.22 | -0.1799 |
| 9 | -15.41 | -0.8108 |
| 10 | 18.85 | 0.0518 |
| 11 | -33.99 | -3.1852 |
| 12 | 18.98 | 1.3829 |
| MD | -0.88 | |
| MAD | 1.18 | |
| RMSD | 1.48 | |