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.
| oTPSS | oTPSS-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 24.24 | 33.2445 | 6.09 | 15.0875 |
| 2 | -75.64 | -17.1380 | -62.79 | -4.2899 |
| 3 | 7.37 | 9.2703 | 1.45 | 3.3474 |
| 4 | 23.98 | 15.7774 | 12.98 | 4.7821 |
| 5 | -7.55 | -4.4509 | -3.53 | -0.4345 |
| 6 | -20.35 | -20.7496 | -2.02 | -2.4223 |
| MD | 2.66 | 2.68 | ||
| MAD | 16.77 | 5.06 | ||
| RMSD | 19.08 | 6.91 | ||