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 | -48.61 | -4.8056 |
| 2 | -61.08 | -1.7760 |
| 3 | -33.72 | -3.7216 |
| 4 | -35.47 | -2.3694 |
| 5 | -41.94 | -5.4440 |
| 6 | -51.77 | -3.5709 |
| 7 | -15.30 | -0.8995 |
| 8 | -16.84 | -0.6391 |
| 9 | -18.22 | -1.0207 |
| 10 | -19.95 | -0.7463 |
| 11 | -35.79 | -4.1942 |
| 12 | -36.03 | -3.9323 |
| 13 | -38.42 | -4.3234 |
| 14 | -38.48 | -4.0829 |
| MD | -2.97 | |
| MAD | 2.97 | |
| RMSD | 3.37 | |