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.
| oPWLYP | oPWLYP-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 81.84 | 24.4021 | 81.84 | 24.4031 |
| 2 | 46.56 | 11.2154 | 48.28 | 12.9354 |
| 3 | 56.89 | 19.6409 | 57.78 | 20.5299 |
| 4 | 38.65 | 3.3652 | 42.75 | 7.4682 |
| 5 | 25.80 | 3.2322 | 27.60 | 5.0322 |
| 6 | 20.22 | 21.2290 | 19.90 | 20.9140 |
| 7 | 2.46 | 1.3808 | 3.26 | 2.1798 |
| 8 | 1.84 | -7.6593 | 6.37 | -3.1263 |
| 9 | 15.51 | 5.0148 | 16.35 | 5.8488 |
| 10 | 64.96 | -4.5997 | 65.49 | -4.0697 |
| 11 | 127.59 | 33.2311 | 127.90 | 33.5371 |
| MD | 10.04 | 11.42 | ||
| MAD | 12.27 | 12.73 | ||
| RMSD | 15.93 | 16.22 | ||
| max | 33.23 | 33.54 | ||
| min | -7.66 | -4.07 | ||