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 | 1.74 | 0.4468 |
| 2 | 2.64 | 0.2186 |
| 3 | 1.83 | 0.4300 |
| 4 | 1.13 | 0.2752 |
| 5 | 1.31 | 0.1461 |
| 6 | 2.20 | 0.7821 |
| 7 | 0.83 | 0.1357 |
| 8 | 1.83 | 0.5117 |
| 9 | 0.89 | 0.2127 |
| 10 | 0.40 | -0.0400 |
| 11 | 1.02 | 0.2169 |
| 12 | 1.20 | 0.1602 |
| 13 | 2.01 | 0.7189 |
| 14 | 1.16 | 0.4616 |
| 15 | 2.07 | 0.7655 |
| 16 | 1.90 | 0.2024 |
| 17 | 1.49 | 0.3526 |
| 18 | 2.63 | 0.4307 |
| 19 | 2.63 | 0.5592 |
| 20 | 2.56 | 0.9153 |
| 21 | 3.09 | 0.2948 |
| 22 | 1.22 | 0.6408 |
| 23 | 0.90 | 0.2216 |
| 24 | 0.88 | 0.3802 |
| 25 | 1.72 | 0.4766 |
| 26 | 1.80 | 0.5634 |
| 27 | 1.41 | 0.5691 |
| 28 | 3.74 | 0.4539 |
| MD | 0.41 | |
| MAD | 0.41 | |
| RMSD | 0.47 | |