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 | 0.88 | 0.0496 |
| 2 | 2.25 | -0.3473 |
| 3 | 3.07 | -0.2983 |
| 4 | 4.77 | -0.0950 |
| 5 | 5.09 | -0.0884 |
| 6 | 4.14 | -0.3262 |
| 7 | 4.38 | -0.3010 |
| 8 | 6.50 | -0.1874 |
| 9 | 6.43 | -0.3241 |
| 10 | 5.70 | -0.3821 |
| 11 | 5.64 | -0.4087 |
| 12 | 6.11 | -0.0566 |
| 13 | 6.56 | -0.1876 |
| 14 | 6.46 | -0.2501 |
| 15 | 0.31 | 0.0436 |
| 16 | 6.55 | 0.6329 |
| 17 | 5.76 | 0.4685 |
| MD | -0.12 | |
| MAD | 0.26 | |
| RMSD | 0.31 | |