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 | 313.65 | -1.2550 | 313.65 | -1.2550 |
| 2 | 125.23 | 1.9308 | 125.23 | 1.9308 |
| 3 | 208.83 | -6.0677 | 208.83 | -6.0677 |
| 4 | 197.51 | 7.1142 | 197.51 | 7.1142 |
| 5 | 262.30 | 2.7037 | 262.30 | 2.7037 |
| 6 | 335.07 | -0.2332 | 335.07 | -0.2332 |
| 7 | 318.40 | 4.6032 | 318.40 | 4.6032 |
| 8 | 401.36 | -0.3405 | 401.36 | -0.3405 |
| 9 | 118.72 | 0.2171 | 118.72 | 0.2171 |
| 10 | 174.79 | -1.5097 | 174.79 | -1.5097 |
| 11 | 138.58 | 0.5799 | 138.58 | 0.5799 |
| 12 | 187.48 | -0.5234 | 187.48 | -0.5234 |
| 13 | 240.69 | -1.2102 | 240.69 | -1.2102 |
| 14 | 238.51 | -0.4930 | 238.51 | -0.4930 |
| 15 | 297.92 | -1.1757 | 297.92 | -1.1757 |
| 16 | 293.56 | -2.7833 | 293.53 | -2.8128 |
| 17 | 233.10 | -2.5865 | 233.09 | -2.5982 |
| 18 | 301.11 | 0.1939 | 301.11 | 0.1939 |
| 19 | 289.11 | -3.5418 | 289.10 | -3.5439 |
| 20 | 368.01 | -3.3025 | 368.01 | -3.3027 |
| 21 | 253.64 | -1.7459 | 253.70 | -1.6858 |
| 22 | 234.29 | 0.1809 | 234.29 | 0.1809 |
| 23 | 227.73 | 1.3679 | 227.73 | 1.3671 |
| 24 | 225.39 | -2.4313 | 225.32 | -2.5004 |
| 25 | 238.64 | -0.6610 | 238.64 | -0.6611 |
| 26 | 292.36 | -2.1018 | 292.36 | -2.1020 |
| 27 | 261.02 | -3.5664 | 261.00 | -3.5827 |
| 28 | 240.09 | -3.6176 | 240.08 | -3.6319 |
| 29 | 322.59 | -0.3994 | 322.59 | -0.3994 |
| 30 | 357.03 | -2.3390 | 357.03 | -2.3390 |
| 31 | 275.31 | -2.4178 | 275.31 | -2.4176 |
| 32 | 246.69 | 3.8405 | 246.69 | 3.8405 |
| 33 | 215.19 | -0.5446 | 215.19 | -0.5436 |
| 34 | 262.02 | -3.0642 | 262.02 | -3.0612 |
| 35 | 289.00 | -2.7027 | 289.00 | -2.7016 |
| 36 | 263.32 | 2.1620 | 263.32 | 2.1623 |
| MD | -0.71 | -0.72 | ||
| MAD | 2.10 | 2.10 | ||
| RMSD | 2.66 | 2.66 | ||