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 | 2.84 | -0.3350 | 3.23 | 0.0589 |
| 2 | 5.01 | -0.0057 | 5.34 | 0.3168 |
| 3 | 18.24 | -0.5579 | 19.28 | 0.4844 |
| 4 | 15.25 | -0.8653 | 16.40 | 0.2806 |
| 5 | 19.03 | -1.6604 | 20.56 | -0.1315 |
| 6 | 15.56 | -1.4417 | 17.31 | 0.3070 |
| 7 | 14.80 | -1.9380 | 16.71 | -0.0259 |
| 8 | -0.01 | -0.5374 | 0.33 | -0.2038 |
| 9 | 0.60 | -0.8991 | 1.56 | 0.0635 |
| 10 | 0.58 | -0.8683 | 1.59 | 0.1381 |
| 11 | 0.39 | -2.2308 | 2.90 | 0.2818 |
| 12 | 1.85 | -2.3467 | 4.47 | 0.2701 |
| 13 | 6.08 | -3.6636 | 9.90 | 0.1566 |
| 14 | 1.36 | -3.2320 | 4.96 | 0.3651 |
| 15 | 7.05 | -4.6134 | 12.34 | 0.6793 |
| 16 | 1.15 | -0.3638 | 1.60 | 0.0863 |
| 17 | 2.71 | -0.5834 | 3.67 | 0.3796 |
| 18 | 1.51 | -0.8057 | 2.52 | 0.1950 |
| 19 | 3.72 | -0.8269 | 4.98 | 0.4277 |
| 20 | 1.29 | -1.4208 | 2.94 | 0.2298 |
| 21 | 3.70 | -1.9187 | 5.86 | 0.2418 |
| 22 | 5.38 | -1.7073 | 7.32 | 0.2273 |
| MD | -1.49 | 0.22 | ||
| MAD | 1.49 | 0.25 | ||
| RMSD | 1.88 | 0.29 | ||