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 | -42.86 | 0.9353 |
| 2 | -56.54 | 2.7562 |
| 3 | -27.93 | 2.0676 |
| 4 | -30.28 | 2.8226 |
| 5 | -35.24 | 1.2623 |
| 6 | -45.16 | 3.0419 |
| 7 | -11.47 | 2.9305 |
| 8 | -13.33 | 2.8745 |
| 9 | -14.23 | 2.9664 |
| 10 | -16.23 | 2.9700 |
| 11 | -29.24 | 2.3640 |
| 12 | -29.61 | 2.4928 |
| 13 | -31.63 | 2.4676 |
| 14 | -31.86 | 2.5411 |
| MD | 2.46 | |
| MAD | 2.46 | |
| RMSD | 2.54 | |