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 | 168.51 | 0.7086 |
| 2 | 194.09 | 0.6945 |
| 3 | 210.62 | 0.9179 |
| 4 | 220.79 | 1.0945 |
| 5 | 212.10 | 0.1964 |
| 6 | 171.65 | 0.0507 |
| 7 | 157.31 | -0.0946 |
| 8 | 157.92 | 1.1250 |
| 9 | 196.26 | 3.5588 |
| 10 | 175.04 | 0.8374 |
| 11 | 138.02 | 0.2248 |
| 12 | 106.39 | 0.0875 |
| MD | 0.78 | |
| MAD | 0.80 | |
| RMSD | 1.22 | |