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 | 1.34 | -0.1855 |
| 2 | 1.19 | -0.4169 |
| 3 | 1.60 | -0.3505 |
| 4 | 1.29 | -0.5034 |
| 5 | 2.05 | -0.0485 |
| 6 | 1.59 | -0.3469 |
| 7 | 2.05 | -0.1223 |
| 8 | 2.28 | -0.0813 |
| 9 | 1.90 | -0.6615 |
| 10 | 2.27 | -0.4084 |
| MD | -0.31 | |
| MAD | 0.31 | |
| RMSD | 0.37 | |