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 | -5.27 | -5.4111 | -1.69 | -1.8281 |
| 2 | -1.83 | -2.7262 | -0.71 | -1.6072 |
| 3 | -5.02 | -6.1660 | 0.83 | -0.3210 |
| 4 | -3.57 | -4.3605 | -0.95 | -1.7425 |
| 5 | -4.27 | -5.5826 | 0.96 | -0.3506 |
| 6 | -0.54 | -2.4132 | 0.11 | -1.7572 |
| 7 | 0.68 | -1.6857 | 1.47 | -0.9007 |
| 8 | -3.67 | -5.7408 | 1.70 | -0.3658 |
| 9 | -2.15 | -4.6628 | 1.11 | -1.4018 |
| 10 | -2.57 | -4.6092 | -0.09 | -2.1312 |
| MD | -4.34 | -1.24 | ||
| MAD | 4.34 | 1.24 | ||
| RMSD | 4.58 | 1.40 | ||
| max | -1.69 | -0.32 | ||
| min | -6.17 | -2.13 | ||