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 | 36.56 | 1.2171 |
| 2 | 30.53 | -0.3860 |
| 3 | 27.35 | -0.9525 |
| 4 | 40.12 | 0.5572 |
| 5 | 27.93 | -0.2461 |
| 6 | 34.10 | -1.5382 |
| 7 | 22.02 | -0.1220 |
| 8 | 16.78 | -1.4833 |
| 9 | 11.97 | 2.1689 |
| 10 | 23.77 | 0.2205 |
| 11 | 30.13 | 3.8271 |
| 12 | 20.53 | 2.4263 |
| 13 | 11.42 | -0.7816 |
| 14 | 11.96 | 0.8550 |
| 15 | 4.36 | -0.9413 |
| 16 | 2.52 | -1.4836 |
| 17 | 13.18 | 1.6770 |
| 18 | 4.25 | 0.2478 |
| 19 | -0.55 | 0.8498 |
| 20 | 16.76 | 1.7751 |
| 21 | 15.50 | 1.9736 |
| 22 | 22.51 | 2.7022 |
| 23 | 27.65 | 2.2964 |
| 24 | 19.63 | 1.5244 |
| 25 | 19.83 | 1.6408 |
| 26 | 30.08 | 2.0103 |
| MD | 0.77 | |
| MAD | 1.38 | |
| RMSD | 1.63 | |