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.
| PBE38 | PBE38-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 41.27 | 2.8659 | 41.44 | 3.0356 |
| 2 | 25.62 | 0.6247 | 26.29 | 1.2860 |
| 3 | 18.09 | -1.1089 | 19.13 | -0.0747 |
| 4 | 88.75 | 5.5469 | 90.39 | 7.1947 |
| 5 | 53.34 | -1.2612 | 58.28 | 3.6805 |
| 6 | 45.49 | -1.6148 | 52.99 | 5.8854 |
| MD | 0.84 | 3.50 | ||
| MAD | 2.17 | 3.53 | ||
| RMSD | 2.73 | 4.30 | ||