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 | -0.29 | 0.7083 |
| 2 | -9.18 | 4.1189 |
| 3 | -23.56 | -9.2558 |
| 4 | -14.55 | 4.6543 |
| 5 | -21.20 | -1.6982 |
| 6 | -34.30 | -7.4048 |
| 7 | -35.70 | 2.4031 |
| 8 | -91.18 | -2.7784 |
| 9 | -119.43 | -18.4287 |
| MD | -3.08 | |
| MAD | 5.72 | |
| RMSD | 7.71 | |