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 | -2.02 | -1.0215 |
| 2 | 13.15 | 26.4521 |
| 3 | -23.57 | -9.2736 |
| 4 | -23.43 | -4.2300 |
| 5 | -28.99 | -9.4931 |
| 6 | -26.57 | 0.3338 |
| 7 | -37.93 | 0.1749 |
| 8 | -109.16 | -20.7572 |
| 9 | -124.56 | -23.5584 |
| MD | -4.60 | |
| MAD | 10.59 | |
| RMSD | 14.46 | |