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 | 0.3482 | 0.66 | 0.0617 |
| 2 | 0.99 | 0.3766 | 0.67 | 0.0608 |
| 3 | 2.01 | 1.0440 | 1.09 | 0.1255 |
| 4 | 3.71 | 0.8941 | 2.88 | 0.0682 |
| 5 | 0.98 | 0.3883 | 0.64 | 0.0477 |
| 6 | 1.02 | 0.4155 | 0.67 | 0.0661 |
| 7 | 2.07 | 1.1330 | 1.04 | 0.1081 |
| 8 | 2.02 | 0.8453 | 1.30 | 0.1194 |
| 9 | 1.97 | 0.6661 | 1.36 | 0.0549 |
| 10 | 3.05 | 1.7979 | 1.42 | 0.1704 |
| 11 | 3.63 | 0.9998 | 2.68 | 0.0475 |
| 12 | 3.70 | 0.9644 | 2.80 | 0.0596 |
| 13 | 4.53 | 1.2443 | 3.36 | 0.0749 |
| 14 | 4.80 | 1.7148 | 3.10 | 0.0142 |
| 15 | 6.65 | 1.7233 | 4.98 | 0.0594 |
| MD | 0.97 | 0.08 | ||
| MAD | 0.97 | 0.08 | ||
| RMSD | 1.08 | 0.08 | ||