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 | -3.17 | -1.2718 |
| 2 | 2.16 | -5.5794 |
| 3 | -53.77 | 10.0263 |
| 4 | -3.97 | -2.0262 |
| 5 | -4.54 | -7.9094 |
| 6 | -49.89 | 7.2569 |
| MD | 0.08 | |
| MAD | 5.68 | |
| RMSD | 6.49 | |