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.
| TPSSh | TPSSh-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 0.89 | 0.0645 | 0.76 | -0.0675 |
| 2 | 2.56 | -0.0404 | 3.15 | 0.5508 |
| 3 | 3.41 | 0.0427 | 3.85 | 0.4848 |
| 4 | 4.46 | -0.4124 | 4.90 | 0.0350 |
| 5 | 4.68 | -0.5041 | 5.19 | 0.0070 |
| 6 | 4.84 | 0.3673 | 5.01 | 0.5356 |
| 7 | 4.89 | 0.2070 | 5.09 | 0.4060 |
| 8 | 5.73 | -0.9594 | 6.48 | -0.2143 |
| 9 | 6.15 | -0.5982 | 6.91 | 0.1627 |
| 10 | 5.86 | -0.2214 | 6.41 | 0.3294 |
| 11 | 5.98 | -0.0745 | 6.51 | 0.4648 |
| 12 | 6.44 | 0.2722 | 6.51 | 0.3410 |
| 13 | 6.13 | -0.6214 | 6.79 | 0.0373 |
| 14 | 6.21 | -0.5050 | 6.69 | -0.0189 |
| 15 | 0.30 | 0.0333 | 0.18 | -0.0871 |
| 16 | 6.15 | 0.2268 | 4.05 | -1.8676 |
| 17 | 4.93 | -0.3605 | 2.89 | -2.3993 |
| MD | -0.18 | -0.08 | ||
| MAD | 0.32 | 0.47 | ||
| RMSD | 0.41 | 0.80 | ||