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.
| MP2 | ||
|---|---|---|
| # | Result | Res. - Ref. |
| 1 | -3.31 | -1.4124 |
| 2 | 0.94 | -6.7986 |
| 3 | -55.17 | 8.6274 |
| 4 | -4.13 | -2.1893 |
| 5 | -5.67 | -9.0400 |
| 6 | -51.34 | 5.8109 |
| MD | -0.83 | |
| MAD | 5.65 | |
| RMSD | 6.36 | |