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 | 166.38 | -1.4157 |
| 2 | 191.01 | -2.3902 |
| 3 | 207.74 | -1.9642 |
| 4 | 218.20 | -1.4956 |
| 5 | 210.41 | -1.4868 |
| 6 | 170.26 | -1.3357 |
| 7 | 155.24 | -2.1578 |
| 8 | 156.53 | -0.2720 |
| 9 | 193.75 | 1.0523 |
| 10 | 172.88 | -1.3214 |
| 11 | 136.35 | -1.4495 |
| 12 | 106.09 | -0.2147 |
| MD | -1.20 | |
| MAD | 1.38 | |
| RMSD | 1.51 | |