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 | 0.88 | 0.0481 | 0.73 | -0.1048 |
| 2 | 1.75 | -0.8469 | 2.65 | 0.0521 |
| 3 | 2.59 | -0.7809 | 3.31 | -0.0612 |
| 4 | 3.39 | -1.4780 | 4.39 | -0.4788 |
| 5 | 3.56 | -1.6152 | 4.65 | -0.5269 |
| 6 | 3.68 | -0.7874 | 4.24 | -0.2258 |
| 7 | 3.73 | -0.9512 | 4.38 | -0.3024 |
| 8 | 4.18 | -2.5140 | 5.54 | -1.1498 |
| 9 | 4.41 | -2.3375 | 5.86 | -0.8924 |
| 10 | 4.51 | -1.5677 | 5.62 | -0.4568 |
| 11 | 4.62 | -1.4340 | 5.68 | -0.3709 |
| 12 | 5.31 | -0.8588 | 5.62 | -0.5498 |
| 13 | 4.70 | -2.0508 | 6.01 | -0.7354 |
| 14 | 4.78 | -1.9336 | 5.66 | -1.0491 |
| 15 | 0.53 | 0.2600 | 0.25 | -0.0229 |
| 16 | 8.90 | 2.9799 | 5.45 | -0.4663 |
| 17 | 7.55 | 2.2603 | 4.51 | -0.7830 |
| MD | -0.80 | -0.48 | ||
| MAD | 1.45 | 0.48 | ||
| RMSD | 1.66 | 0.59 | ||