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.
| MP2 | ||
|---|---|---|
| # | Result | Res. - Ref. |
| 1 | 0.87 | 0.0404 |
| 2 | 2.32 | -0.2790 |
| 3 | 3.13 | -0.2398 |
| 4 | 4.95 | 0.0795 |
| 5 | 5.28 | 0.1021 |
| 6 | 4.27 | -0.1957 |
| 7 | 4.51 | -0.1668 |
| 8 | 6.76 | 0.0675 |
| 9 | 6.67 | -0.0790 |
| 10 | 5.85 | -0.2280 |
| 11 | 5.80 | -0.2546 |
| 12 | 6.30 | 0.1344 |
| 13 | 6.78 | 0.0258 |
| 14 | 6.67 | -0.0400 |
| 15 | 0.30 | 0.0269 |
| 16 | 6.44 | 0.5229 |
| 17 | 5.57 | 0.2755 |
| MD | -0.01 | |
| MAD | 0.16 | |
| RMSD | 0.21 | |