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 | 40.44 | 2.0401 | 40.64 | 2.2390 |
| 2 | 24.82 | -0.1825 | 25.65 | 0.6495 |
| 3 | 17.19 | -2.0077 | 18.49 | -0.7066 |
| 4 | 86.16 | 2.9556 | 88.33 | 5.1343 |
| 5 | 52.43 | -2.1705 | 58.68 | 4.0849 |
| 6 | 44.77 | -2.3312 | 54.13 | 7.0319 |
| MD | -0.28 | 3.07 | ||
| MAD | 1.95 | 3.31 | ||
| RMSD | 2.13 | 4.05 | ||