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 | 38.81 | 3.0052 | 39.76 | 3.9632 |
| 2 | 45.29 | -7.3116 | 46.71 | -5.8906 |
| 3 | 27.59 | -3.8066 | 31.06 | -0.3397 |
| 4 | 24.17 | -4.2293 | 28.88 | 0.4819 |
| 5 | 36.68 | -1.1186 | 39.63 | 1.8311 |
| 6 | 27.11 | -2.8878 | 31.62 | 1.6179 |
| 7 | 16.56 | -4.8425 | 22.78 | 1.3828 |
| MD | -3.03 | 0.44 | ||
| MAD | 3.89 | 2.22 | ||
| RMSD | 4.27 | 2.89 | ||