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 | 2.51 | -0.6644 |
| 2 | 4.41 | -0.6145 |
| 3 | 16.52 | -2.2757 |
| 4 | 14.05 | -2.0690 |
| 5 | 17.95 | -2.7424 |
| 6 | 14.52 | -2.4778 |
| 7 | 13.96 | -2.7847 |
| 8 | 0.22 | -0.3057 |
| 9 | 0.82 | -0.6771 |
| 10 | 0.92 | -0.5256 |
| 11 | 2.01 | -0.6121 |
| 12 | 3.77 | -0.4295 |
| 13 | 7.30 | -2.4393 |
| 14 | 3.61 | -0.9802 |
| 15 | 9.02 | -2.6421 |
| 16 | 1.18 | -0.3284 |
| 17 | 2.80 | -0.4939 |
| 18 | 1.80 | -0.5159 |
| 19 | 3.93 | -0.6193 |
| 20 | 2.05 | -0.6578 |
| 21 | 4.70 | -0.9166 |
| 22 | 5.67 | -1.4216 |
| MD | -1.24 | |
| MAD | 1.24 | |
| RMSD | 1.53 | |