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.
| revPBE0 | revPBE0-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 0.98 | 0.3825 | 0.65 | 0.0534 |
| 2 | 1.03 | 0.4111 | 0.66 | 0.0483 |
| 3 | 2.06 | 1.1029 | 0.99 | 0.0294 |
| 4 | 3.80 | 0.9918 | 2.86 | 0.0460 |
| 5 | 1.02 | 0.4279 | 0.64 | 0.0407 |
| 6 | 1.06 | 0.4597 | 0.66 | 0.0581 |
| 7 | 2.15 | 1.2116 | 0.96 | 0.0216 |
| 8 | 2.09 | 0.9124 | 1.26 | 0.0803 |
| 9 | 2.10 | 0.7948 | 1.41 | 0.1074 |
| 10 | 3.18 | 1.9252 | 1.24 | -0.0069 |
| 11 | 3.75 | 1.1171 | 2.66 | 0.0281 |
| 12 | 3.82 | 1.0814 | 2.78 | 0.0448 |
| 13 | 4.74 | 1.4601 | 3.39 | 0.1036 |
| 14 | 4.96 | 1.8766 | 3.04 | -0.0419 |
| 15 | 6.86 | 1.9322 | 4.97 | 0.0468 |
| MD | 1.07 | 0.04 | ||
| MAD | 1.07 | 0.05 | ||
| RMSD | 1.19 | 0.06 | ||