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 | 0.54 | 0.4014 |
| 2 | 1.23 | 0.3349 |
| 3 | -0.40 | -1.5467 |
| 4 | 1.26 | 0.4657 |
| 5 | 0.17 | -1.1416 |
| 6 | 1.87 | 0.0048 |
| 7 | 1.97 | -0.4035 |
| 8 | 0.80 | -1.2706 |
| 9 | 1.42 | -1.0940 |
| 10 | 2.12 | 0.0828 |
| MD | -0.42 | |
| MAD | 0.67 | |
| RMSD | 0.85 | |