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.
| PBE38 | PBE38-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -0.63 | 0.3701 | -0.44 | 0.5613 |
| 2 | -1.39 | 11.9115 | 0.73 | 14.0323 |
| 3 | -9.85 | 4.4468 | -9.86 | 4.4395 |
| 4 | -11.94 | 7.2553 | -20.84 | -1.6400 |
| 5 | -37.18 | -17.6850 | -37.43 | -17.9326 |
| 6 | -1.46 | 25.4401 | -2.00 | 24.8996 |
| 7 | -43.50 | -5.3966 | -44.69 | -6.5867 |
| 8 | -108.67 | -20.2656 | -108.71 | -20.3086 |
| 9 | -96.42 | 4.5835 | -100.42 | 0.5819 |
| MD | 1.18 | -0.22 | ||
| MAD | 10.82 | 10.11 | ||
| RMSD | 13.48 | 13.41 | ||