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.
| SCS-MP2 | ||
|---|---|---|
| # | Result | Res. - Ref. |
| 1 | 36.79 | 0.9928 |
| 2 | 50.12 | -2.4817 |
| 3 | 31.32 | -0.0800 |
| 4 | 29.94 | 1.5411 |
| 5 | 36.66 | -1.1357 |
| 6 | 29.25 | -0.7524 |
| 7 | 21.05 | -0.3496 |
| MD | -0.32 | |
| MAD | 1.05 | |
| RMSD | 1.28 | |