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.
| B97 | B97-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 170.78 | 2.9777 | 171.24 | 3.4357 |
| 2 | 201.18 | 7.7813 | 201.81 | 8.4142 |
| 3 | 219.15 | 9.4531 | 219.82 | 10.1187 |
| 4 | 230.68 | 10.9777 | 231.37 | 11.6673 |
| 5 | 213.66 | 1.7573 | 213.81 | 1.9120 |
| 6 | 173.92 | 2.3221 | 174.01 | 2.4112 |
| 7 | 161.37 | 3.9749 | 161.72 | 4.3191 |
| 8 | 161.52 | 4.7171 | 161.96 | 5.1585 |
| 9 | 195.25 | 2.5548 | 196.09 | 3.3865 |
| 10 | 178.13 | 3.9345 | 178.47 | 4.2653 |
| 11 | 141.90 | 4.1002 | 142.03 | 4.2342 |
| 12 | 108.28 | 1.9786 | 108.28 | 1.9794 |
| MD | 4.71 | 5.11 | ||
| MAD | 4.71 | 5.11 | ||
| RMSD | 5.54 | 5.97 | ||