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 | 42.52 | 1.9312 |
| 2 | 10.52 | -1.1597 |
| 3 | 36.47 | 1.5264 |
| 4 | 26.63 | 0.7413 |
| 5 | 19.93 | 1.1381 |
| 6 | 22.22 | 3.9244 |
| 7 | 22.19 | -0.1240 |
| 8 | 9.01 | 1.1016 |
| 9 | 33.99 | -4.1441 |
| 10 | 0.93 | -0.0254 |
| 11 | 36.51 | 1.4333 |
| 12 | 5.56 | 0.3644 |
| 13 | 0.87 | -2.9972 |
| 14 | 26.17 | 3.5775 |
| 15 | 11.61 | 0.5420 |
| 16 | 27.00 | 0.9212 |
| 17 | 16.78 | -0.2448 |
| 18 | 5.18 | 0.6563 |
| 19 | 12.04 | -1.3373 |
| 20 | -0.55 | -1.0275 |
| 21 | 28.72 | 1.1099 |
| 22 | 15.95 | -0.0980 |
| MD | 0.35 | |
| MAD | 1.37 | |
| RMSD | 1.82 | |