All results were obtained with the aug-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 | 32.11 | 2.9136 | 32.11 | 2.9136 |
| 2 | 31.54 | -2.1562 | 31.54 | -2.1562 |
| 3 | 75.42 | -2.9827 | 75.42 | -2.9827 |
| 4 | 32.88 | 0.7825 | 32.88 | 0.7825 |
| 5 | 19.96 | 2.6551 | 19.96 | 2.6551 |
| 6 | 48.18 | 0.1776 | 48.18 | 0.1776 |
| 7 | 82.41 | -1.0888 | 82.41 | -1.0888 |
| 8 | 30.75 | 2.8507 | 30.75 | 2.8507 |
| 9 | 10.01 | -3.3906 | 9.99 | -3.4094 |
| 10 | -3.35 | -4.5497 | -3.37 | -4.5695 |
| 11 | 4.31 | -3.9856 | 4.31 | -3.9856 |
| 12 | 12.06 | -4.7439 | 12.06 | -4.7444 |
| 13 | 36.99 | -4.7141 | 36.99 | -4.7141 |
| 14 | 30.54 | 1.2376 | 30.54 | 1.2377 |
| 15 | 27.62 | 2.5185 | 27.63 | 2.5263 |
| 16 | 28.37 | -3.0254 | 28.33 | -3.0681 |
| 17 | 22.41 | -1.0863 | 22.41 | -1.0863 |
| 18 | 26.27 | -2.5294 | 26.27 | -2.5268 |
| 19 | 51.40 | -2.8034 | 51.40 | -2.8034 |
| 20 | 7.81 | -1.6909 | 7.81 | -1.6902 |
| 21 | -0.24 | -0.0391 | -0.24 | -0.0386 |
| 22 | 86.98 | -2.5246 | 86.98 | -2.5246 |
| 23 | 27.76 | 2.8609 | 27.76 | 2.8616 |
| 24 | 35.63 | -2.3730 | 35.63 | -2.3699 |
| 25 | 60.12 | 5.4236 | 60.24 | 5.5391 |
| MD | -0.89 | -0.89 | ||
| MAD | 2.60 | 2.61 | ||
| RMSD | 2.94 | 2.96 | ||