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 | 35.89 | 0.0895 | 37.36 | 1.5598 |
| 2 | 43.99 | -8.6120 | 45.99 | -6.6091 |
| 3 | 24.54 | -6.8551 | 29.42 | -1.9807 |
| 4 | 21.30 | -7.0981 | 27.43 | -0.9743 |
| 5 | 33.64 | -4.1648 | 37.32 | -0.4754 |
| 6 | 24.37 | -5.6272 | 30.25 | 0.2472 |
| 7 | 14.12 | -7.2752 | 22.49 | 1.0854 |
| MD | -5.65 | -1.02 | ||
| MAD | 5.67 | 1.85 | ||
| RMSD | 6.25 | 2.74 | ||