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 | -45.20 | -1.4012 |
| 2 | -58.47 | 0.8306 |
| 3 | -30.20 | -0.2010 |
| 4 | -32.31 | 0.7860 |
| 5 | -37.89 | -1.3926 |
| 6 | -47.81 | 0.3853 |
| 7 | -12.90 | 1.4958 |
| 8 | -14.65 | 1.5502 |
| 9 | -15.74 | 1.4574 |
| 10 | -17.65 | 1.5543 |
| 11 | -31.80 | -0.2022 |
| 12 | -32.12 | -0.0208 |
| 13 | -34.30 | -0.2028 |
| 14 | -34.46 | -0.0645 |
| MD | 0.33 | |
| MAD | 0.82 | |
| RMSD | 1.02 | |