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 | 0.84 | 0.2441 | 0.62 | 0.0263 |
| 2 | 0.87 | 0.2583 | 0.63 | 0.0167 |
| 3 | 1.69 | 0.7258 | 1.02 | 0.0613 |
| 4 | 3.48 | 0.6701 | 2.88 | 0.0675 |
| 5 | 0.87 | 0.2757 | 0.61 | 0.0116 |
| 6 | 0.90 | 0.2976 | 0.63 | 0.0288 |
| 7 | 1.74 | 0.8040 | 0.98 | 0.0472 |
| 8 | 1.77 | 0.5935 | 1.22 | 0.0419 |
| 9 | 1.79 | 0.4902 | 1.31 | 0.0107 |
| 10 | 2.53 | 1.2758 | 1.33 | 0.0801 |
| 11 | 3.40 | 0.7695 | 2.69 | 0.0552 |
| 12 | 3.48 | 0.7362 | 2.80 | 0.0642 |
| 13 | 4.25 | 0.9621 | 3.35 | 0.0665 |
| 14 | 4.38 | 1.2940 | 3.13 | 0.0451 |
| 15 | 6.27 | 1.3446 | 5.04 | 0.1121 |
| MD | 0.72 | 0.05 | ||
| MAD | 0.72 | 0.05 | ||
| RMSD | 0.80 | 0.06 | ||