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 | 0.66 | 0.0644 |
| 2 | 0.67 | 0.0551 |
| 3 | 1.12 | 0.1548 |
| 4 | 3.03 | 0.2141 |
| 5 | 0.65 | 0.0584 |
| 6 | 0.67 | 0.0622 |
| 7 | 1.10 | 0.1669 |
| 8 | 1.30 | 0.1202 |
| 9 | 1.42 | 0.1167 |
| 10 | 1.51 | 0.2630 |
| 11 | 2.86 | 0.2320 |
| 12 | 2.97 | 0.2307 |
| 13 | 3.57 | 0.2865 |
| 14 | 3.44 | 0.3563 |
| 15 | 5.35 | 0.4291 |
| MD | 0.19 | |
| MAD | 0.19 | |
| RMSD | 0.22 | |