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 | 3.04 | -0.1279 |
| 2 | 4.98 | -0.0427 |
| 3 | 18.41 | -0.3886 |
| 4 | 15.69 | -0.4294 |
| 5 | 20.15 | -0.5385 |
| 6 | 17.00 | 0.0043 |
| 7 | 16.28 | -0.4591 |
| 8 | 0.46 | -0.0675 |
| 9 | 1.54 | 0.0400 |
| 10 | 1.79 | 0.3360 |
| 11 | 4.84 | 2.2164 |
| 12 | 6.81 | 2.6069 |
| 13 | 10.86 | 1.1160 |
| 14 | 7.82 | 3.2251 |
| 15 | 14.44 | 2.7751 |
| 16 | 1.59 | 0.0820 |
| 17 | 3.62 | 0.3349 |
| 18 | 2.64 | 0.3234 |
| 19 | 5.06 | 0.5094 |
| 20 | 3.57 | 0.8618 |
| 21 | 6.87 | 1.2499 |
| 22 | 7.54 | 0.4489 |
| MD | 0.64 | |
| MAD | 0.83 | |
| RMSD | 1.26 | |