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 | 36.92 | 7.7208 | 36.92 | 7.7208 |
| 2 | 41.07 | 7.3724 | 41.07 | 7.3724 |
| 3 | 84.30 | 5.8989 | 84.30 | 5.8989 |
| 4 | 34.84 | 2.7420 | 34.84 | 2.7420 |
| 5 | 21.14 | 3.8429 | 21.14 | 3.8429 |
| 6 | 50.15 | 2.1543 | 50.15 | 2.1543 |
| 7 | 84.30 | 0.8015 | 84.30 | 0.8015 |
| 8 | 35.50 | 7.6030 | 35.50 | 7.6030 |
| 9 | 17.02 | 3.6187 | 16.84 | 3.4407 |
| 10 | 3.31 | 2.1066 | 3.09 | 1.8876 |
| 11 | 13.70 | 5.4012 | 13.70 | 5.4012 |
| 12 | 19.87 | 3.0673 | 19.86 | 3.0633 |
| 13 | 45.39 | 3.6925 | 45.39 | 3.6925 |
| 14 | 32.25 | 2.9541 | 32.26 | 2.9551 |
| 15 | 29.10 | 4.0033 | 29.08 | 3.9823 |
| 16 | 31.34 | -0.0590 | 31.58 | 0.1770 |
| 17 | 25.15 | 1.6462 | 25.15 | 1.6462 |
| 18 | 29.17 | 0.3711 | 29.18 | 0.3761 |
| 19 | 53.69 | -0.5122 | 53.69 | -0.5122 |
| 20 | 9.36 | -0.1387 | 9.36 | -0.1387 |
| 21 | 6.23 | 6.4290 | 6.23 | 6.4290 |
| 22 | 86.73 | -2.7728 | 86.73 | -2.7728 |
| 23 | 28.71 | 3.8063 | 28.71 | 3.8063 |
| 24 | 35.66 | -2.3410 | 35.66 | -2.3390 |
| 25 | 59.35 | 4.6456 | 59.44 | 4.7376 |
| MD | 2.96 | 2.96 | ||
| MAD | 3.43 | 3.42 | ||
| RMSD | 4.11 | 4.10 | ||
| max | 7.72 | 7.72 | ||
| min | -2.77 | -2.77 | ||