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.
| revPBE38 | revPBE38-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 40.28 | 1.8786 | 40.53 | 2.1269 |
| 2 | 24.54 | -0.4638 | 25.51 | 0.5109 |
| 3 | 16.73 | -2.4704 | 18.14 | -1.0635 |
| 4 | 83.92 | 0.7173 | 86.31 | 3.1109 |
| 5 | 48.93 | -5.6658 | 54.66 | 0.0570 |
| 6 | 41.68 | -5.4159 | 50.15 | 3.0522 |
| MD | -1.90 | 1.30 | ||
| MAD | 2.77 | 1.65 | ||
| RMSD | 3.46 | 2.04 | ||