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 | 39.09 | 3.2913 | 39.75 | 3.9510 |
| 2 | 49.64 | -2.9647 | 50.61 | -1.9881 |
| 3 | 29.38 | -2.0250 | 32.02 | 0.6171 |
| 4 | 25.99 | -2.4090 | 29.73 | 1.3321 |
| 5 | 37.24 | -0.5635 | 39.38 | 1.5844 |
| 6 | 28.96 | -1.0388 | 32.19 | 2.1932 |
| 7 | 19.87 | -1.5295 | 24.32 | 2.9226 |
| MD | -1.03 | 1.52 | ||
| MAD | 1.97 | 2.08 | ||
| RMSD | 2.18 | 2.32 | ||