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 | 0.71 | 0.1131 |
| 2 | 0.72 | 0.1085 |
| 3 | 1.27 | 0.3076 |
| 4 | 3.12 | 0.3107 |
| 5 | 0.71 | 0.1172 |
| 6 | 0.73 | 0.1249 |
| 7 | 1.27 | 0.3371 |
| 8 | 1.42 | 0.2384 |
| 9 | 1.53 | 0.2277 |
| 10 | 1.78 | 0.5335 |
| 11 | 2.99 | 0.3610 |
| 12 | 3.09 | 0.3487 |
| 13 | 3.75 | 0.4678 |
| 14 | 3.67 | 0.5872 |
| 15 | 5.57 | 0.6430 |
| MD | 0.32 | |
| MAD | 0.32 | |
| RMSD | 0.36 | |