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 | 0.75 | 0.6146 |
| 2 | 1.12 | 0.2197 |
| 3 | 0.51 | -0.6438 |
| 4 | 1.40 | 0.6077 |
| 5 | 1.03 | -0.2811 |
| 6 | 1.82 | -0.0506 |
| 7 | 2.10 | -0.2658 |
| 8 | 1.55 | -0.5169 |
| 9 | 1.91 | -0.6006 |
| 10 | 2.34 | 0.3018 |
| MD | -0.06 | |
| MAD | 0.41 | |
| RMSD | 0.46 | |