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 | 0.95 | 0.1187 | 0.79 | -0.0407 |
| 2 | 2.43 | -0.1703 | 3.20 | 0.6026 |
| 3 | 3.35 | -0.0177 | 3.94 | 0.5689 |
| 4 | 4.19 | -0.6835 | 4.79 | -0.0830 |
| 5 | 4.38 | -0.7957 | 5.06 | -0.1187 |
| 6 | 4.75 | 0.2783 | 5.03 | 0.5571 |
| 7 | 4.76 | 0.0829 | 5.08 | 0.4037 |
| 8 | 5.20 | -1.4855 | 6.14 | -0.5477 |
| 9 | 5.77 | -0.9817 | 6.74 | -0.0133 |
| 10 | 5.65 | -0.4319 | 6.44 | 0.3619 |
| 11 | 5.80 | -0.2476 | 6.58 | 0.5258 |
| 12 | 6.43 | 0.2619 | 6.44 | 0.2719 |
| 13 | 5.71 | -1.0435 | 6.54 | -0.2085 |
| 14 | 5.91 | -0.7974 | 6.49 | -0.2186 |
| 15 | 0.51 | 0.2428 | 0.32 | 0.0528 |
| 16 | 7.15 | 1.2312 | 4.25 | -1.6698 |
| 17 | 5.81 | 0.5196 | 2.97 | -2.3190 |
| MD | -0.23 | -0.11 | ||
| MAD | 0.55 | 0.50 | ||
| RMSD | 0.70 | 0.78 | ||