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 | 1.53 | 2.5270 | 2.15 | 3.1517 |
| 2 | -43.30 | -29.9951 | -35.89 | -22.5912 |
| 3 | -1.81 | 12.4917 | -1.91 | 12.3851 |
| 4 | 16.72 | 35.9185 | -5.04 | 14.1559 |
| 5 | 7.05 | 26.5532 | 5.20 | 24.7041 |
| 6 | -15.99 | 10.9071 | -17.33 | 9.5720 |
| 7 | -20.87 | 17.2274 | -24.88 | 13.2248 |
| 8 | -98.37 | -9.9747 | -98.57 | -10.1746 |
| 9 | -64.86 | 36.1378 | -75.37 | 25.6339 |
| MD | 11.31 | 7.78 | ||
| MAD | 20.19 | 15.07 | ||
| RMSD | 23.28 | 16.70 | ||