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 | -36.15 | 7.6505 | -41.16 | 2.6395 |
| 2 | -56.13 | 3.1709 | -58.76 | 0.5399 |
| 3 | -20.40 | 9.5953 | -26.99 | 3.0083 |
| 4 | -28.62 | 4.4770 | -32.88 | 0.2170 |
| 5 | -26.95 | 9.5507 | -34.50 | 1.9957 |
| 6 | -43.10 | 5.0973 | -47.98 | 0.2163 |
| 7 | 0.39 | 14.7887 | -7.84 | 6.5637 |
| 8 | -1.54 | 14.6565 | -9.28 | 6.9215 |
| 9 | -2.30 | 14.9030 | -10.86 | 6.3390 |
| 10 | -4.58 | 14.6185 | -12.61 | 6.5875 |
| 11 | -17.30 | 14.2953 | -27.12 | 4.4793 |
| 12 | -18.13 | 13.9697 | -27.99 | 4.1067 |
| 13 | -19.73 | 14.3733 | -29.92 | 4.1763 |
| 14 | -20.47 | 13.9251 | -30.68 | 3.7241 |
| MD | 11.08 | 3.68 | ||
| MAD | 11.08 | 3.68 | ||
| RMSD | 11.85 | 4.34 | ||
| max | 14.90 | 6.92 | ||
| min | 3.17 | 0.22 | ||