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 | 1.60 | 0.0772 |
| 2 | 1.81 | 0.1995 |
| 3 | 1.96 | 0.0107 |
| 4 | 2.04 | 0.2474 |
| 5 | 2.22 | 0.1224 |
| 6 | 2.17 | 0.2411 |
| 7 | 2.57 | 0.3976 |
| 8 | 2.76 | 0.3978 |
| 9 | 2.77 | 0.2122 |
| 10 | 2.94 | 0.2671 |
| MD | 0.22 | |
| MAD | 0.22 | |
| RMSD | 0.25 | |