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 | 0.42 | 1.3776 | 2.13 | 3.0926 |
| 2 | 1.16 | 3.1850 | 0.89 | 2.9170 |
| 3 | -0.05 | 2.5048 | 0.70 | 3.2538 |
| 4 | -5.52 | -1.6424 | -4.93 | -1.0494 |
| 5 | -15.29 | -8.2818 | -15.31 | -8.3018 |
| 6 | -8.69 | 1.2672 | -8.82 | 1.1402 |
| 7 | -20.60 | -0.4712 | -22.09 | -1.9582 |
| 8 | -29.44 | -4.0665 | -29.99 | -4.6195 |
| 9 | -27.89 | -1.4700 | -27.89 | -1.4670 |
| 10 | -24.86 | 1.9857 | -25.07 | 1.7767 |
| 11 | -24.41 | 1.9201 | -23.89 | 2.4421 |
| 12 | -25.16 | 4.0693 | -25.73 | 3.5003 |
| 13 | -25.50 | 7.2303 | -27.41 | 5.3193 |
| 14 | -28.70 | 5.2086 | -29.67 | 4.2406 |
| 15 | -38.56 | 0.3059 | -38.69 | 0.1789 |
| 16 | -38.91 | 8.1678 | -39.03 | 8.0478 |
| 17 | -47.74 | 0.6775 | -48.23 | 0.1895 |
| 18 | -51.51 | 8.9565 | -51.59 | 8.8795 |
| 19 | -62.27 | 2.5138 | -62.58 | 2.2008 |
| 20 | -57.72 | 11.0022 | -57.69 | 11.0332 |
| 21 | -65.78 | 14.9601 | -65.76 | 14.9771 |
| 22 | -104.66 | 4.3959 | -105.93 | 3.1269 |
| 23 | -124.16 | 10.1254 | -124.16 | 10.1254 |
| 24 | -147.04 | 4.5315 | -149.73 | 1.8405 |
| 25 | -209.82 | 2.8775 | -208.97 | 3.7275 |
| MD | 3.25 | 2.98 | ||
| MAD | 4.53 | 4.38 | ||
| RMSD | 5.88 | 5.72 | ||
| max | 14.96 | 14.98 | ||
| min | -8.28 | -8.30 | ||