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 | 37.70 | 2.3589 |
| 2 | 33.62 | 2.6960 |
| 3 | 30.19 | 1.8861 |
| 4 | 43.43 | 3.8657 |
| 5 | 30.23 | 2.0505 |
| 6 | 38.07 | 2.4257 |
| 7 | 26.38 | 4.2423 |
| 8 | 21.17 | 2.9114 |
| 9 | 17.10 | 7.2993 |
| 10 | 26.56 | 3.0055 |
| 11 | 33.25 | 6.9497 |
| 12 | 23.92 | 5.8178 |
| 13 | 14.58 | 2.3830 |
| 14 | 14.71 | 3.6110 |
| 15 | 7.29 | 1.9917 |
| 16 | 5.46 | 1.4646 |
| 17 | 16.18 | 4.6841 |
| 18 | 7.48 | 3.4812 |
| 19 | 2.12 | 3.5230 |
| 20 | 21.27 | 6.2897 |
| 21 | 20.49 | 6.9568 |
| 22 | 26.36 | 6.5567 |
| 23 | 31.09 | 5.7335 |
| 24 | 24.09 | 5.9861 |
| 25 | 24.41 | 6.2203 |
| 26 | 33.96 | 5.8863 |
| MD | 4.24 | |
| MAD | 4.24 | |
| RMSD | 4.63 | |