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 | 37.84 | 2.0392 | 39.13 | 3.3272 |
| 2 | 42.83 | -9.7673 | 44.72 | -7.8812 |
| 3 | 24.11 | -7.2912 | 28.72 | -2.6837 |
| 4 | 20.32 | -8.0775 | 26.56 | -1.8398 |
| 5 | 35.15 | -2.6470 | 38.86 | 1.0597 |
| 6 | 25.46 | -4.5395 | 31.16 | 1.1642 |
| 7 | 14.73 | -6.6680 | 22.65 | 1.2531 |
| MD | -5.28 | -0.80 | ||
| MAD | 5.86 | 2.74 | ||
| RMSD | 6.44 | 3.54 | ||