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 | 1.07 | 0.4759 | 0.64 | 0.0448 |
| 2 | 1.12 | 0.5031 | 0.64 | 0.0263 |
| 3 | 2.38 | 1.4163 | 1.05 | 0.0859 |
| 4 | 3.95 | 1.1350 | 2.76 | -0.0549 |
| 5 | 1.12 | 0.5252 | 0.62 | 0.0210 |
| 6 | 1.16 | 0.5575 | 0.63 | 0.0295 |
| 7 | 2.49 | 1.5521 | 1.02 | 0.0813 |
| 8 | 2.31 | 1.1288 | 1.24 | 0.0611 |
| 9 | 2.27 | 0.9711 | 1.36 | 0.0561 |
| 10 | 3.75 | 2.5014 | 1.38 | 0.1299 |
| 11 | 3.93 | 1.3000 | 2.57 | -0.0649 |
| 12 | 3.98 | 1.2398 | 2.68 | -0.0648 |
| 13 | 5.01 | 1.7299 | 3.27 | -0.0172 |
| 14 | 5.32 | 2.2323 | 2.99 | -0.0969 |
| 15 | 7.14 | 2.2196 | 4.78 | -0.1422 |
| MD | 1.30 | 0.01 | ||
| MAD | 1.30 | 0.07 | ||
| RMSD | 1.45 | 0.07 | ||