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.
| PBE0 | PBE0-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 38.88 | 3.0770 | 39.53 | 3.7319 |
| 2 | 47.93 | -4.6701 | 48.91 | -3.6943 |
| 3 | 28.47 | -2.9259 | 31.06 | -0.3448 |
| 4 | 25.20 | -3.2012 | 28.83 | 0.4316 |
| 5 | 36.78 | -1.0223 | 38.97 | 1.1720 |
| 6 | 28.34 | -1.6641 | 31.64 | 1.6351 |
| 7 | 19.06 | -2.3363 | 23.59 | 2.1917 |
| MD | -1.82 | 0.73 | ||
| MAD | 2.70 | 1.89 | ||
| RMSD | 2.91 | 2.29 | ||