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 | -39.26 | 4.5428 | -42.12 | 1.6810 |
| 2 | -58.95 | 0.3502 | -60.62 | -1.3161 |
| 3 | -23.07 | 6.9319 | -26.46 | 3.5442 |
| 4 | -30.70 | 2.3981 | -32.91 | 0.1899 |
| 5 | -29.79 | 6.7087 | -33.71 | 2.7907 |
| 6 | -45.43 | 2.7726 | -48.12 | 0.0849 |
| 7 | -2.54 | 11.8615 | -7.68 | 6.7157 |
| 8 | -4.56 | 11.6363 | -9.42 | 6.7792 |
| 9 | -5.29 | 11.9129 | -10.57 | 6.6274 |
| 10 | -7.61 | 11.5931 | -12.60 | 6.6041 |
| 11 | -20.40 | 11.2024 | -26.05 | 5.5518 |
| 12 | -21.18 | 10.9233 | -26.76 | 5.3430 |
| 13 | -22.85 | 11.2502 | -28.65 | 5.4465 |
| 14 | -23.55 | 10.8476 | -29.24 | 5.1563 |
| MD | 8.21 | 3.94 | ||
| MAD | 8.21 | 4.13 | ||
| RMSD | 9.14 | 4.77 | ||