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.
| S2-MP2 | ||
|---|---|---|
| # | Result | Res. - Ref. |
| 1 | 0.58 | -0.0219 |
| 2 | 0.57 | -0.0395 |
| 3 | 0.86 | -0.1023 |
| 4 | 2.84 | 0.0255 |
| 5 | 0.55 | -0.0442 |
| 6 | 0.56 | -0.0472 |
| 7 | 0.82 | -0.1186 |
| 8 | 1.09 | -0.0864 |
| 9 | 1.22 | -0.0787 |
| 10 | 1.06 | -0.1881 |
| 11 | 2.63 | -0.0053 |
| 12 | 2.75 | 0.0092 |
| 13 | 3.24 | -0.0428 |
| 14 | 3.03 | -0.0504 |
| 15 | 4.96 | 0.0306 |
| MD | -0.05 | |
| MAD | 0.06 | |
| RMSD | 0.08 | |