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 | -13.91 | 1.2885 | -13.76 | 1.4392 |
| 2 | 2.32 | 0.4194 | 2.55 | 0.6450 |
| 3 | 6.74 | -0.0644 | 6.90 | 0.1041 |
| 4 | -1.64 | -8.6415 | -1.17 | -8.1695 |
| 5 | -0.66 | -0.7583 | -0.38 | -0.4821 |
| 6 | 0.64 | -0.7608 | 0.89 | -0.5139 |
| 7 | -3.84 | -0.6376 | -3.59 | -0.3918 |
| 8 | -2.10 | -0.7980 | -1.91 | -0.6060 |
| 9 | -2.55 | -0.7473 | -2.37 | -0.5665 |
| 10 | -17.31 | 0.1865 | -17.19 | 0.3092 |
| 11 | -9.61 | 0.3897 | -9.48 | 0.5162 |
| 12 | -8.37 | 0.2285 | -8.30 | 0.3043 |
| 13 | -6.93 | -0.6290 | -6.79 | -0.4920 |
| 14 | -7.05 | -0.7506 | -6.91 | -0.6099 |
| 15 | -7.13 | -0.5301 | -6.96 | -0.3604 |
| 16 | -6.95 | -0.5463 | -6.79 | -0.3889 |
| 17 | -3.63 | -0.6319 | -3.39 | -0.3938 |
| 18 | -4.26 | -0.3598 | -4.19 | -0.2871 |
| 19 | -13.20 | -1.1984 | -13.07 | -1.0703 |
| 20 | 4.21 | -0.4883 | 4.37 | -0.3306 |
| 21 | -13.87 | -1.2716 | -13.68 | -1.0800 |
| 22 | -11.75 | -0.6520 | -11.64 | -0.5411 |
| 23 | -9.83 | -1.2343 | -9.66 | -1.0631 |
| 24 | -14.04 | -1.2429 | -13.75 | -0.9538 |
| 25 | -3.82 | -0.5175 | -3.63 | -0.3282 |
| 26 | -4.29 | -0.3883 | -4.09 | -0.1893 |
| 27 | -3.45 | -0.7490 | -3.28 | -0.5846 |
| 28 | -6.55 | -0.6486 | -6.35 | -0.4453 |
| 29 | -6.99 | -0.7854 | -6.73 | -0.5323 |
| 30 | -4.82 | -0.6179 | -4.73 | -0.5255 |
| 31 | 0.13 | -0.5677 | 0.17 | -0.5258 |
| 32 | -11.89 | -1.0937 | -11.78 | -0.9842 |
| 33 | -9.36 | -0.9579 | -9.25 | -0.8465 |
| 34 | 1.96 | -0.7396 | 2.07 | -0.6288 |
| 35 | -10.43 | -1.0271 | -10.34 | -0.9396 |
| 36 | -0.86 | -0.8620 | -0.65 | -0.6463 |
| 37 | -3.83 | -0.9335 | -3.62 | -0.7199 |
| 38 | -24.50 | -2.0034 | -24.30 | -1.7998 |
| 39 | -26.63 | -2.5310 | -26.37 | -2.2731 |
| 40 | -28.19 | -2.7863 | -27.91 | -2.5063 |
| 41 | -13.17 | -0.0682 | -13.09 | 0.0150 |
| 42 | -8.23 | -1.8294 | -7.63 | -1.2314 |
| 43 | -2.86 | -0.5565 | -2.53 | -0.2324 |
| MD | -0.91 | -0.72 | ||
| MAD | 1.03 | 0.87 | ||
| RMSD | 1.66 | 1.51 | ||