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.
| TPSS0 | TPSS0-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 73.98 | 16.5366 | 73.98 | 16.5391 |
| 2 | 38.89 | 3.5491 | 40.06 | 4.7180 |
| 3 | 45.64 | 8.3929 | 46.58 | 9.3335 |
| 4 | 36.82 | 1.5405 | 39.27 | 3.9874 |
| 5 | 28.06 | 5.4885 | 29.57 | 6.9973 |
| 6 | 8.05 | 9.0563 | 7.64 | 8.6482 |
| 7 | 0.76 | -0.3161 | 1.37 | 0.2855 |
| 8 | 5.23 | -4.2715 | 5.36 | -4.1415 |
| 9 | 12.88 | 2.3830 | 13.84 | 3.3431 |
| 10 | 77.08 | 7.5236 | 79.36 | 9.7952 |
| 11 | 108.59 | 14.2311 | 108.69 | 14.3319 |
| MD | 5.83 | 6.71 | ||
| MAD | 6.66 | 7.47 | ||
| RMSD | 8.28 | 8.80 | ||