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 | 7.03 | -2.7803 | 9.12 | -0.6930 |
| 2 | 7.31 | -2.3479 | 8.94 | -0.7224 |
| 3 | 8.34 | -3.0303 | 10.56 | -0.8058 |
| 4 | 6.62 | -2.4152 | 8.35 | -0.6876 |
| 5 | 6.79 | -1.9196 | 8.03 | -0.6840 |
| 6 | 8.47 | -2.4363 | 10.05 | -0.8636 |
| 7 | 9.68 | -3.3729 | 12.16 | -0.8937 |
| 8 | 9.01 | -2.8768 | 10.99 | -0.8951 |
| 9 | 9.93 | -3.6005 | 12.56 | -0.9687 |
| 10 | 8.00 | -3.4262 | 10.60 | -0.8272 |
| 11 | 8.89 | -4.0785 | 11.99 | -0.9816 |
| 12 | 9.00 | -3.7674 | 12.04 | -0.7333 |
| 13 | 8.27 | -2.9646 | 10.36 | -0.8687 |
| 14 | 7.16 | -3.0030 | 9.38 | -0.7837 |
| 15 | 9.65 | -5.4000 | 14.05 | -0.9961 |
| 16 | 1.53 | -0.8519 | 1.66 | -0.7201 |
| 17 | 9.02 | -1.6451 | 9.91 | -0.7557 |
| 18 | 4.69 | -1.6574 | 5.36 | -0.9865 |
| 19 | 12.29 | -2.5936 | 13.82 | -1.0627 |
| 20 | 7.72 | -2.9339 | 9.41 | -1.2374 |
| 21 | 7.64 | -2.4710 | 8.86 | -1.2465 |
| 22 | 6.45 | -2.6771 | 8.06 | -1.0674 |
| 23 | 7.89 | -2.5880 | 9.29 | -1.1908 |
| 24 | 7.34 | -2.4812 | 8.57 | -1.2523 |
| 25 | 14.66 | -4.6448 | 17.51 | -1.7890 |
| 26 | 4.53 | -5.1362 | 7.66 | -2.0070 |
| 27 | 10.71 | -4.4780 | 13.24 | -1.9456 |
| 28 | 21.47 | -4.5808 | 24.16 | -1.8923 |
| 29 | 18.79 | -4.6562 | 21.77 | -1.6754 |
| 30 | 22.05 | -5.9144 | 25.92 | -2.0443 |
| 31 | 20.00 | -5.4109 | 23.47 | -1.9379 |
| 32 | 23.15 | -4.4106 | 25.18 | -2.3828 |
| 33 | 32.41 | -7.1515 | 36.42 | -3.1379 |
| 34 | 25.32 | -7.1039 | 29.49 | -2.9310 |
| 35 | 41.83 | -9.6101 | 47.91 | -3.5336 |
| 36 | 39.46 | -7.6032 | 42.89 | -4.1664 |
| MD | -3.83 | -1.43 | ||
| MAD | 3.83 | 1.43 | ||
| RMSD | 4.26 | 1.67 | ||