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.
| PBE0 | PBE0-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 170.69 | 2.8862 | 170.75 | 2.9507 |
| 2 | 198.29 | 4.8935 | 198.47 | 5.0714 |
| 3 | 215.77 | 6.0740 | 215.96 | 6.2574 |
| 4 | 226.91 | 7.2067 | 227.09 | 7.3949 |
| 5 | 213.24 | 1.3360 | 213.26 | 1.3554 |
| 6 | 173.36 | 1.7629 | 173.37 | 1.7741 |
| 7 | 161.00 | 3.5970 | 161.05 | 3.6510 |
| 8 | 157.14 | 0.3443 | 157.29 | 0.4859 |
| 9 | 193.12 | 0.4178 | 193.33 | 0.6284 |
| 10 | 175.59 | 1.3903 | 175.64 | 1.4389 |
| 11 | 139.43 | 1.6269 | 139.45 | 1.6456 |
| 12 | 106.91 | 0.6130 | 106.91 | 0.6131 |
| MD | 2.68 | 2.77 | ||
| MAD | 2.68 | 2.77 | ||
| RMSD | 3.47 | 3.56 | ||