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.
| SCS-MP2 | ||
|---|---|---|
| # | Result | Res. - Ref. |
| 1 | -29.34 | 2.5007 |
| 2 | -1.32 | -1.2599 |
| 3 | 36.53 | -0.7369 |
| 4 | -17.46 | 1.4752 |
| 5 | -47.55 | 0.7241 |
| 6 | -41.94 | 3.1165 |
| 7 | -23.19 | 1.2149 |
| 8 | 40.44 | 0.0350 |
| 9 | -13.82 | 0.7807 |
| 10 | 18.99 | 0.1854 |
| 11 | -31.08 | -0.2778 |
| 12 | 18.15 | 0.5467 |
| MD | 0.69 | |
| MAD | 1.07 | |
| RMSD | 1.39 | |