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), root mean square (RMSD),
maximum (max) and minimum (min) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. J. Chem. Theory Comput. 2010, 6, 107-126.
| TPSS | TPSS-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 32.36 | -2.9789 | 32.55 | -2.7909 |
| 2 | 27.23 | -3.6884 | 26.16 | -4.7554 |
| 3 | 24.28 | -4.0194 | 25.06 | -3.2374 |
| 4 | 34.77 | -4.7931 | 33.76 | -5.8011 |
| 5 | 24.94 | -3.2436 | 24.65 | -3.5256 |
| 6 | 29.26 | -6.3832 | 26.03 | -9.6142 |
| 7 | 19.41 | -2.7251 | 12.22 | -9.9181 |
| 8 | 16.78 | -1.4764 | 9.21 | -9.0504 |
| 9 | 15.77 | 5.9673 | 4.51 | -5.2917 |
| 10 | 20.66 | -2.8922 | 20.51 | -3.0392 |
| 11 | 22.60 | -3.6992 | 20.12 | -6.1782 |
| 12 | 16.43 | -1.6680 | 13.33 | -4.7700 |
| 13 | 12.65 | 0.4513 | 8.79 | -3.4057 |
| 14 | 9.15 | -1.9467 | 5.99 | -5.1097 |
| 15 | 5.69 | 0.3886 | 2.05 | -3.2534 |
| 16 | 5.12 | 1.1243 | 1.00 | -2.9957 |
| 17 | 11.09 | -0.4084 | 6.90 | -4.6014 |
| 18 | 5.11 | 1.1144 | 0.03 | -3.9656 |
| 19 | 0.70 | 2.0979 | -4.37 | -2.9731 |
| 20 | 16.73 | 1.7474 | 9.14 | -5.8446 |
| 21 | 14.65 | 1.1220 | 7.26 | -6.2680 |
| 22 | 22.76 | 2.9483 | 16.56 | -3.2497 |
| 23 | 28.57 | 3.2140 | 21.62 | -3.7330 |
| 24 | 20.99 | 2.8905 | 13.89 | -4.2065 |
| 25 | 20.95 | 2.7558 | 13.37 | -4.8242 |
| 26 | 31.85 | 3.7776 | 25.15 | -2.9204 |
| MD | -0.40 | -4.82 | ||
| MAD | 2.67 | 4.82 | ||
| RMSD | 3.09 | 5.22 | ||
| max | 5.97 | -2.79 | ||
| min | -6.38 | -9.92 | ||