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.
| MP2 | ||
|---|---|---|
| # | Result | Res. - Ref. |
| 1 | 11.94 | 2.1285 |
| 2 | 11.40 | 1.7404 |
| 3 | 13.84 | 2.4748 |
| 4 | 10.83 | 1.7943 |
| 5 | 10.04 | 1.3291 |
| 6 | 12.57 | 1.6577 |
| 7 | 15.61 | 2.5580 |
| 8 | 13.97 | 2.0758 |
| 9 | 16.36 | 2.8282 |
| 10 | 13.95 | 2.5155 |
| 11 | 16.23 | 3.2593 |
| 12 | 15.79 | 3.0198 |
| 13 | 13.35 | 2.1183 |
| 14 | 12.30 | 2.1442 |
| 15 | 19.43 | 4.3795 |
| 16 | 3.86 | 1.4842 |
| 17 | 12.93 | 2.2556 |
| 18 | 8.47 | 2.1224 |
| 19 | 17.87 | 2.9868 |
| 20 | 13.96 | 3.3122 |
| 21 | 12.87 | 2.7556 |
| 22 | 12.14 | 3.0076 |
| 23 | 13.37 | 2.8871 |
| 24 | 12.57 | 2.7515 |
| 25 | 24.82 | 5.5203 |
| 26 | 14.70 | 5.0312 |
| 27 | 19.97 | 4.7808 |
| 28 | 31.42 | 5.3681 |
| 29 | 28.87 | 5.4229 |
| 30 | 34.03 | 6.0672 |
| 31 | 30.10 | 4.6907 |
| 32 | 34.71 | 7.1489 |
| 33 | 49.14 | 9.5760 |
| 34 | 41.74 | 9.3173 |
| 35 | 63.43 | 11.9918 |
| 36 | 59.40 | 12.3448 |
| MD | 4.08 | |
| MAD | 4.08 | |
| RMSD | 4.95 | |