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.
| OLYP | OLYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 0.01 | -1.5136 | 1.25 | -0.2723 |
| 2 | 1.87 | 0.2612 | 2.20 | 0.5908 |
| 3 | 2.59 | 0.6371 | 3.17 | 1.2251 |
| 4 | 0.58 | -1.2126 | 2.05 | 0.2549 |
| 5 | 1.53 | -0.5640 | 2.10 | -0.0014 |
| 6 | 2.45 | 0.5141 | 2.62 | 0.6832 |
| 7 | 0.63 | -1.5449 | 2.02 | -0.1582 |
| 8 | 0.88 | -1.4754 | 2.04 | -0.3155 |
| 9 | 1.48 | -1.0800 | 2.56 | 0.0002 |
| 10 | 2.70 | 0.0213 | 3.23 | 0.5532 |
| MD | -0.60 | 0.26 | ||
| MAD | 0.88 | 0.41 | ||
| RMSD | 1.03 | 0.54 | ||