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 | -3.31 | -3.4530 | -0.74 | -0.8807 |
| 2 | -1.56 | -2.4572 | -0.34 | -1.2374 |
| 3 | -3.16 | -4.3123 | 0.94 | -0.2140 |
| 4 | -1.91 | -2.7049 | 0.12 | -0.6713 |
| 5 | -2.78 | -4.0888 | 0.71 | -0.5986 |
| 6 | -0.41 | -2.2784 | 0.70 | -1.1653 |
| 7 | 1.30 | -1.0692 | 1.90 | -0.4722 |
| 8 | -2.06 | -4.1303 | 1.70 | -0.3738 |
| 9 | -0.83 | -3.3371 | 1.45 | -1.0568 |
| 10 | -0.52 | -2.5550 | 1.41 | -0.6278 |
| MD | -3.04 | -0.73 | ||
| MAD | 3.04 | 0.73 | ||
| RMSD | 3.19 | 0.80 | ||