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 | 0.60 | -1.0222 | 0.62 | -0.9977 |
| 2 | 22.24 | 0.3630 | 22.17 | 0.2913 |
| 3 | 6.21 | -0.9933 | 6.22 | -0.9829 |
| 4 | 1.07 | 0.0841 | 1.01 | 0.0182 |
| 5 | 0.82 | -0.1117 | 1.03 | 0.0986 |
| 6 | 2.96 | 0.3383 | 2.79 | 0.1652 |
| 7 | 11.40 | 0.2455 | 11.32 | 0.1678 |
| 8 | 20.27 | -2.6276 | 20.33 | -2.5713 |
| 9 | 7.49 | 0.5533 | 7.37 | 0.4321 |
| 10 | 2.85 | -0.7324 | 3.56 | -0.0197 |
| 11 | -0.76 | -2.6706 | 1.66 | -0.2501 |
| 12 | 48.44 | 1.4925 | 48.13 | 1.1814 |
| 13 | 37.95 | 1.9124 | 37.48 | 1.4445 |
| 14 | 25.22 | 1.0186 | 25.17 | 0.9686 |
| 15 | 7.74 | 0.4762 | 7.82 | 0.5554 |
| 16 | 9.53 | -1.2796 | 9.53 | -1.2798 |
| 17 | 27.21 | 0.2255 | 27.50 | 0.5207 |
| 18 | 11.10 | -0.0560 | 10.94 | -0.2165 |
| 19 | 4.31 | -0.2888 | 4.34 | -0.2632 |
| 20 | 18.05 | -2.1832 | 17.99 | -2.2363 |
| 21 | 1.20 | 0.2571 | 1.13 | 0.1938 |
| 22 | 3.39 | 0.1576 | 3.42 | 0.1870 |
| 23 | 5.11 | -0.1545 | 5.19 | -0.0734 |
| 24 | 11.24 | -1.2815 | 11.26 | -1.2640 |
| 25 | 25.53 | -0.9589 | 25.54 | -0.9545 |
| 26 | 16.20 | -1.9587 | 16.09 | -2.0712 |
| 27 | 62.52 | -1.6467 | 62.83 | -1.3361 |
| 28 | 31.72 | 0.5026 | 31.69 | 0.4726 |
| 29 | 11.42 | -0.4837 | 11.39 | -0.5096 |
| 30 | 9.47 | -0.0304 | 9.36 | -0.1386 |
| 31 | 13.93 | -0.1218 | 14.12 | 0.0684 |
| 32 | 5.02 | -2.0838 | 4.97 | -2.1348 |
| 33 | 8.59 | 2.9651 | 7.87 | 2.2544 |
| 34 | 7.32 | 0.0573 | 7.33 | 0.0667 |
| MD | -0.30 | -0.24 | ||
| MAD | 0.92 | 0.78 | ||
| RMSD | 1.26 | 1.08 | ||