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 | 1.10 | 0.9572 |
| 2 | 0.96 | 0.0580 |
| 3 | 1.99 | 0.8351 |
| 4 | 1.61 | 0.8238 |
| 5 | 2.45 | 1.1381 |
| 6 | 1.73 | -0.1373 |
| 7 | 2.30 | -0.0671 |
| 8 | 2.79 | 0.7240 |
| 9 | 2.71 | 0.1988 |
| 10 | 2.65 | 0.6129 |
| MD | 0.51 | |
| MAD | 0.56 | |
| RMSD | 0.67 | |