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.
| TPSS | TPSS-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 0.85 | 0.2492 | 0.62 | 0.0175 |
| 2 | 0.87 | 0.2540 | 0.61 | -0.0025 |
| 3 | 1.76 | 0.7971 | 1.04 | 0.0832 |
| 4 | 3.41 | 0.5988 | 2.77 | -0.0476 |
| 5 | 0.87 | 0.2759 | 0.59 | -0.0030 |
| 6 | 0.90 | 0.2921 | 0.61 | 0.0073 |
| 7 | 1.81 | 0.8750 | 1.00 | 0.0699 |
| 8 | 1.79 | 0.6117 | 1.20 | 0.0250 |
| 9 | 1.77 | 0.4719 | 1.27 | -0.0326 |
| 10 | 2.66 | 1.4113 | 1.40 | 0.1487 |
| 11 | 3.34 | 0.7127 | 2.59 | -0.0435 |
| 12 | 3.40 | 0.6646 | 2.69 | -0.0498 |
| 13 | 4.16 | 0.8812 | 3.23 | -0.0543 |
| 14 | 4.35 | 1.2712 | 3.02 | -0.0664 |
| 15 | 6.14 | 1.2180 | 4.83 | -0.0961 |
| MD | 0.71 | 0.00 | ||
| MAD | 0.71 | 0.05 | ||
| RMSD | 0.79 | 0.06 | ||