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 | -5.41 | -5.5470 | -1.65 | -1.7883 |
| 2 | -2.62 | -3.5202 | -0.91 | -1.8072 |
| 3 | -4.55 | -5.7004 | 1.21 | 0.0622 |
| 4 | -3.81 | -4.6005 | -0.75 | -1.5359 |
| 5 | -4.00 | -5.3110 | 0.94 | -0.3685 |
| 6 | -1.29 | -3.1633 | 0.31 | -1.5611 |
| 7 | 0.63 | -1.7356 | 1.47 | -0.9032 |
| 8 | -3.60 | -5.6741 | 1.69 | -0.3818 |
| 9 | -1.73 | -4.2442 | 1.60 | -0.9076 |
| 10 | -2.53 | -4.5711 | 0.38 | -1.6554 |
| MD | -4.41 | -1.08 | ||
| MAD | 4.41 | 1.10 | ||
| RMSD | 4.57 | 1.26 | ||