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 | -0.02 | 0.9835 | 0.17 | 1.1712 |
| 2 | -4.06 | 9.2437 | -2.20 | 11.1037 |
| 3 | -7.09 | 7.2107 | -7.09 | 7.2070 |
| 4 | -8.81 | 10.3934 | -17.69 | 1.5135 |
| 5 | -30.63 | -11.1315 | -30.96 | -11.4588 |
| 6 | -3.46 | 23.4392 | -4.03 | 22.8717 |
| 7 | -39.99 | -1.8884 | -41.19 | -3.0890 |
| 8 | -113.09 | -24.6943 | -113.13 | -24.7346 |
| 9 | -97.04 | 3.9604 | -101.02 | -0.0235 |
| MD | 1.95 | 0.51 | ||
| MAD | 10.33 | 9.24 | ||
| RMSD | 13.12 | 12.71 | ||