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.
| PBE | PBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 0.93 | -0.5929 | 1.18 | -0.3394 |
| 2 | 3.08 | 1.4721 | 3.05 | 1.4389 |
| 3 | 3.19 | 1.2399 | 3.36 | 1.4088 |
| 4 | 2.41 | 0.6136 | 2.62 | 0.8282 |
| 5 | 1.93 | -0.1720 | 2.08 | -0.0162 |
| 6 | 3.36 | 1.4270 | 3.40 | 1.4664 |
| 7 | 1.77 | -0.4040 | 2.00 | -0.1735 |
| 8 | 1.94 | -0.4216 | 2.10 | -0.2573 |
| 9 | 3.44 | 0.8820 | 3.57 | 1.0073 |
| 10 | 4.01 | 1.3338 | 4.11 | 1.4402 |
| MD | 0.54 | 0.68 | ||
| MAD | 0.86 | 0.84 | ||
| RMSD | 0.97 | 1.01 | ||