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 | 173.21 | 5.4101 | 173.34 | 5.5359 |
| 2 | 201.00 | 7.6013 | 201.32 | 7.9243 |
| 3 | 218.33 | 8.6274 | 218.65 | 8.9506 |
| 4 | 229.28 | 9.5822 | 229.61 | 9.9060 |
| 5 | 215.17 | 3.2676 | 215.21 | 3.3058 |
| 6 | 175.00 | 3.3964 | 175.02 | 3.4183 |
| 7 | 163.08 | 5.6761 | 163.18 | 5.7813 |
| 8 | 158.45 | 1.6521 | 158.79 | 1.9899 |
| 9 | 195.91 | 3.2109 | 196.35 | 3.6460 |
| 10 | 177.06 | 2.8638 | 177.16 | 2.9598 |
| 11 | 140.32 | 2.5223 | 140.36 | 2.5587 |
| 12 | 107.60 | 1.3018 | 107.60 | 1.3020 |
| MD | 4.59 | 4.77 | ||
| MAD | 4.59 | 4.77 | ||
| RMSD | 5.30 | 5.49 | ||