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 | -19.66 | -10.6585 |
| 2 | -50.36 | 8.1383 |
| 3 | -3.61 | -1.7054 |
| 4 | 4.96 | -3.2388 |
| 5 | -3.27 | -0.1658 |
| 6 | -0.54 | -0.9360 |
| MD | -1.43 | |
| MAD | 4.14 | |
| RMSD | 5.69 | |