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. J. Chem. Theory Comput. 2011, 7, 291-309.
| PTPSS | PTPSS-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 0.63 | 1.6337 | 0.79 | 1.7950 |
| 2 | -13.80 | -0.4992 | -11.45 | 1.8453 |
| 3 | -12.23 | 2.0695 | -12.24 | 2.0604 |
| 4 | -10.21 | 8.9885 | -16.73 | 2.4729 |
| 5 | -19.43 | 0.0730 | -19.58 | -0.0816 |
| 6 | -19.83 | 7.0658 | -20.27 | 6.6262 |
| 7 | -32.12 | 5.9791 | -33.04 | 5.0642 |
| 8 | -103.73 | -15.3331 | -103.77 | -15.3705 |
| 9 | -94.58 | 6.4202 | -97.73 | 3.2742 |
| MD | 1.82 | 0.85 | ||
| MAD | 5.34 | 4.29 | ||
| RMSD | 7.07 | 6.09 | ||