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.
| BLYP | BLYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 31.92 | -3.8757 | 33.43 | -2.3693 |
| 2 | 40.31 | -12.2890 | 42.49 | -10.1090 |
| 3 | 18.45 | -12.9454 | 23.76 | -7.6407 |
| 4 | 14.18 | -14.2150 | 21.32 | -7.0832 |
| 5 | 28.91 | -8.8862 | 33.09 | -4.7143 |
| 6 | 17.91 | -12.0902 | 24.35 | -5.6453 |
| 7 | 5.71 | -15.6917 | 14.68 | -6.7156 |
| MD | -11.43 | -6.33 | ||
| MAD | 11.43 | 6.33 | ||
| RMSD | 11.99 | 6.71 | ||