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.
| SCS-MP2 | ||
|---|---|---|
| # | Result | Res. - Ref. |
| 1 | 2.71 | -0.4562 |
| 2 | 4.63 | -0.3874 |
| 3 | 17.33 | -1.4685 |
| 4 | 14.73 | -1.3879 |
| 5 | 18.88 | -1.8053 |
| 6 | 15.52 | -1.4783 |
| 7 | 14.89 | -1.8520 |
| 8 | 0.31 | -0.2155 |
| 9 | 1.10 | -0.3998 |
| 10 | 1.25 | -0.1959 |
| 11 | 3.08 | 0.4561 |
| 12 | 4.92 | 0.7187 |
| 13 | 8.69 | -1.0456 |
| 14 | 5.20 | 0.6131 |
| 15 | 11.11 | -0.5483 |
| 16 | 1.35 | -0.1629 |
| 17 | 3.12 | -0.1729 |
| 18 | 2.13 | -0.1922 |
| 19 | 4.38 | -0.1664 |
| 20 | 2.64 | -0.0713 |
| 21 | 5.54 | -0.0820 |
| 22 | 6.40 | -0.6895 |
| MD | -0.50 | |
| MAD | 0.66 | |
| RMSD | 0.87 | |