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.
| OPBE | OPBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 174.69 | 6.8933 | 175.63 | 7.8262 |
| 2 | 201.95 | 8.5540 | 203.05 | 9.6450 |
| 3 | 219.83 | 10.1299 | 220.98 | 11.2785 |
| 4 | 231.33 | 11.6334 | 232.52 | 12.8207 |
| 5 | 216.49 | 4.5887 | 216.85 | 4.9517 |
| 6 | 176.23 | 4.6346 | 176.45 | 4.8457 |
| 7 | 165.78 | 8.3828 | 166.40 | 8.9989 |
| 8 | 161.66 | 4.8638 | 162.33 | 5.5280 |
| 9 | 195.15 | 2.4484 | 196.22 | 3.5198 |
| 10 | 179.63 | 5.4276 | 180.26 | 6.0601 |
| 11 | 144.12 | 6.3249 | 144.40 | 6.6037 |
| 12 | 111.00 | 4.7045 | 111.01 | 4.7063 |
| MD | 6.55 | 7.23 | ||
| MAD | 6.55 | 7.23 | ||
| RMSD | 7.03 | 7.75 | ||