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.
| SOS-MP2 | ||
|---|---|---|
| # | Result | Res. - Ref. |
| 1 | 169.57 | 1.7707 |
| 2 | 195.64 | 2.2369 |
| 3 | 212.06 | 2.3590 |
| 4 | 222.09 | 2.3895 |
| 5 | 212.94 | 1.0380 |
| 6 | 172.34 | 0.7440 |
| 7 | 158.34 | 0.9370 |
| 8 | 158.62 | 1.8235 |
| 9 | 197.51 | 4.8120 |
| 10 | 176.12 | 1.9168 |
| 11 | 138.86 | 1.0620 |
| 12 | 106.54 | 0.2386 |
| MD | 1.78 | |
| MAD | 1.78 | |
| RMSD | 2.11 | |