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 | 3.13 | -0.0400 |
| 2 | 5.09 | 0.0669 |
| 3 | 18.95 | 0.1460 |
| 4 | 16.09 | -0.0257 |
| 5 | 20.76 | 0.0690 |
| 6 | 17.52 | 0.5207 |
| 7 | 16.75 | 0.0134 |
| 8 | 0.49 | -0.0351 |
| 9 | 1.65 | 0.1546 |
| 10 | 1.91 | 0.4636 |
| 11 | 5.21 | 2.5925 |
| 12 | 7.22 | 3.0151 |
| 13 | 11.48 | 1.7420 |
| 14 | 8.39 | 3.7998 |
| 15 | 15.30 | 3.6393 |
| 16 | 1.68 | 0.1679 |
| 17 | 3.76 | 0.4692 |
| 18 | 2.78 | 0.4551 |
| 19 | 5.29 | 0.7392 |
| 20 | 3.81 | 1.1017 |
| 21 | 7.21 | 1.5871 |
| 22 | 7.86 | 0.7746 |
| MD | 0.97 | |
| MAD | 0.98 | |
| RMSD | 1.54 | |