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 | 43.91 | 3.3210 |
| 2 | 10.95 | -0.7287 |
| 3 | 37.52 | 2.5779 |
| 4 | 28.17 | 2.2840 |
| 5 | 20.70 | 1.9073 |
| 6 | 22.43 | 4.1340 |
| 7 | 22.54 | 0.2269 |
| 8 | 9.40 | 1.4872 |
| 9 | 33.45 | -4.6836 |
| 10 | 0.85 | -0.1088 |
| 11 | 36.90 | 1.8226 |
| 12 | 5.83 | 0.6292 |
| 13 | -0.63 | -4.5028 |
| 14 | 28.02 | 5.4277 |
| 15 | 12.32 | 1.2520 |
| 16 | 26.69 | 0.6090 |
| 17 | 16.37 | -0.6482 |
| 18 | 5.36 | 0.8390 |
| 19 | 12.01 | -1.3669 |
| 20 | -0.43 | -0.9066 |
| 21 | 29.29 | 1.6835 |
| 22 | 16.02 | -0.0346 |
| MD | 0.69 | |
| MAD | 1.87 | |
| RMSD | 2.43 | |