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 | 0.89 | 0.0573 | 0.75 | -0.0847 |
| 2 | 2.30 | -0.3004 | 3.18 | 0.5806 |
| 3 | 3.16 | -0.2149 | 3.88 | 0.5051 |
| 4 | 4.21 | -0.6638 | 5.07 | 0.2022 |
| 5 | 4.37 | -0.8073 | 5.43 | 0.2497 |
| 6 | 4.81 | 0.3441 | 5.18 | 0.7091 |
| 7 | 4.80 | 0.1187 | 5.17 | 0.4937 |
| 8 | 5.39 | -1.2969 | 6.55 | -0.1359 |
| 9 | 5.68 | -1.0666 | 6.82 | 0.0664 |
| 10 | 5.62 | -0.4623 | 6.37 | 0.2917 |
| 11 | 5.79 | -0.2553 | 6.58 | 0.5277 |
| 12 | 5.84 | -0.3263 | 6.00 | -0.1693 |
| 13 | 5.86 | -0.8935 | 6.93 | 0.1775 |
| 14 | 5.88 | -0.8305 | 6.52 | -0.1915 |
| 15 | 0.30 | 0.0280 | 0.16 | -0.1090 |
| 16 | 7.03 | 1.1097 | 4.43 | -1.4893 |
| 17 | 4.94 | -0.3490 | 2.15 | -3.1380 |
| MD | -0.34 | -0.09 | ||
| MAD | 0.54 | 0.54 | ||
| RMSD | 0.66 | 0.91 | ||
| max | 1.11 | 0.71 | ||
| min | -1.30 | -3.14 | ||