All results were obtained with the def2-QZVP basis set.
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.
| OLYP | OLYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 171.37 | 3.5665 | 172.59 | 4.7892 |
| 2 | 200.81 | 7.4097 | 202.12 | 8.7226 |
| 3 | 218.89 | 9.1911 | 220.27 | 10.5724 |
| 4 | 230.50 | 10.7975 | 231.92 | 12.2223 |
| 5 | 213.48 | 1.5839 | 214.04 | 2.1444 |
| 6 | 173.23 | 1.6266 | 173.56 | 1.9565 |
| 7 | 162.28 | 4.8823 | 163.01 | 5.6069 |
| 8 | 161.11 | 4.3065 | 161.80 | 5.0006 |
| 9 | 194.33 | 1.6326 | 195.27 | 2.5682 |
| 10 | 177.92 | 3.7226 | 178.71 | 4.5115 |
| 11 | 141.88 | 4.0788 | 142.26 | 4.4561 |
| 12 | 107.83 | 1.5344 | 107.84 | 1.5375 |
| MD | 4.53 | 5.34 | ||
| MAD | 4.53 | 5.34 | ||
| RMSD | 5.41 | 6.29 | ||