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 | 38.52 | 0.1176 | 38.77 | 0.3673 |
| 2 | 22.97 | -2.0290 | 24.08 | -0.9218 |
| 3 | 15.20 | -4.0004 | 16.90 | -2.3021 |
| 4 | 91.45 | 8.2539 | 94.38 | 11.1842 |
| 5 | 53.36 | -1.2391 | 61.13 | 6.5330 |
| 6 | 44.11 | -2.9856 | 55.76 | 8.6587 |
| MD | -0.31 | 3.92 | ||
| MAD | 3.10 | 4.99 | ||
| RMSD | 4.06 | 6.44 | ||