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.
| S2-MP2 | ||
|---|---|---|
| # | Result | Res. - Ref. |
| 1 | 166.83 | -0.9665 |
| 2 | 191.52 | -1.8758 |
| 3 | 208.17 | -1.5339 |
| 4 | 218.52 | -1.1783 |
| 5 | 210.87 | -1.0262 |
| 6 | 170.60 | -1.0035 |
| 7 | 155.72 | -1.6816 |
| 8 | 157.12 | 0.3183 |
| 9 | 194.48 | 1.7762 |
| 10 | 173.65 | -0.5480 |
| 11 | 137.04 | -0.7577 |
| 12 | 106.31 | 0.0119 |
| MD | -0.71 | |
| MAD | 1.06 | |
| RMSD | 1.20 | |