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 | 2.40 | -0.7709 | 3.79 | 0.6191 |
| 2 | 4.86 | -0.1567 | 5.64 | 0.6193 |
| 3 | 17.91 | -0.7037 | 20.42 | 1.8123 |
| 4 | 14.20 | -1.7576 | 16.86 | 0.9004 |
| 5 | 17.82 | -2.8281 | 21.16 | 0.5059 |
| 6 | 14.45 | -2.2577 | 18.42 | 1.7143 |
| 7 | 13.31 | -3.0553 | 17.55 | 1.1817 |
| 8 | -0.15 | -0.6793 | 0.68 | 0.1517 |
| 9 | -0.36 | -1.8701 | 1.78 | 0.2709 |
| 10 | -0.50 | -1.9967 | 1.69 | 0.1853 |
| 11 | -2.94 | -5.6678 | 2.78 | 0.0472 |
| 12 | -1.87 | -6.2913 | 4.34 | -0.0803 |
| 13 | 1.15 | -8.9698 | 10.17 | 0.0452 |
| 14 | -3.65 | -8.8672 | 4.89 | -0.3272 |
| 15 | -0.59 | -12.8182 | 12.63 | 0.4028 |
| 16 | 0.87 | -0.6629 | 1.86 | 0.3311 |
| 17 | 1.73 | -1.5534 | 4.07 | 0.7856 |
| 18 | 0.47 | -1.8844 | 2.75 | 0.3956 |
| 19 | 2.26 | -2.1994 | 5.36 | 0.8966 |
| 20 | -0.58 | -3.3151 | 3.07 | 0.3259 |
| 21 | 1.19 | -4.5423 | 6.49 | 0.7637 |
| 22 | 3.00 | -4.0501 | 7.09 | 0.0399 |
| MD | -3.50 | 0.53 | ||
| MAD | 3.50 | 0.56 | ||
| RMSD | 4.71 | 0.75 | ||
| max | -0.16 | 1.81 | ||
| min | -12.82 | -0.33 | ||