All results were obtained with the aug-def2-TZVPP and aug-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 | 29.71 | 0.5095 |
| 2 | 34.61 | 0.9089 |
| 3 | 85.72 | 7.3158 |
| 4 | 32.82 | 0.7171 |
| 5 | 14.02 | -3.2782 |
| 6 | 47.95 | -0.0456 |
| 7 | 87.13 | 3.6346 |
| 8 | 29.00 | 1.0998 |
| 9 | 12.22 | -1.1836 |
| 10 | 1.39 | 0.1860 |
| 11 | 6.41 | -1.8913 |
| 12 | 21.96 | 5.1583 |
| 13 | 49.29 | 7.5918 |
| 14 | 28.56 | -0.7447 |
| 15 | 23.87 | -1.2337 |
| 16 | 28.08 | -3.3228 |
| 17 | 22.24 | -1.2553 |
| 18 | 29.28 | 0.4826 |
| 19 | 55.92 | 1.7186 |
| 20 | 8.20 | -1.2963 |
| 21 | -2.32 | -2.1205 |
| 22 | 112.35 | 22.8549 |
| 23 | 23.63 | -1.2714 |
| 24 | 37.98 | -0.0165 |
| 25 | 53.87 | -0.8327 |
| MD | 1.35 | |
| MAD | 2.83 | |
| RMSD | 5.36 | |