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 | 0.56 | -0.0330 |
| 2 | 0.56 | -0.0518 |
| 3 | 0.81 | -0.1507 |
| 4 | 2.83 | 0.0209 |
| 5 | 0.54 | -0.0591 |
| 6 | 0.54 | -0.0631 |
| 7 | 0.76 | -0.1734 |
| 8 | 1.06 | -0.1161 |
| 9 | 1.20 | -0.1054 |
| 10 | 0.97 | -0.2779 |
| 11 | 2.61 | -0.0260 |
| 12 | 2.73 | -0.0053 |
| 13 | 3.21 | -0.0762 |
| 14 | 2.98 | -0.1055 |
| 15 | 4.93 | 0.0012 |
| MD | -0.08 | |
| MAD | 0.08 | |
| RMSD | 0.11 | |