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 | 311.72 | -3.1798 | 311.72 | -3.1798 |
| 2 | 127.94 | 4.6447 | 127.94 | 4.6447 |
| 3 | 206.71 | -8.1893 | 206.71 | -8.1893 |
| 4 | 199.43 | 9.0258 | 199.43 | 9.0258 |
| 5 | 263.62 | 4.0198 | 263.62 | 4.0198 |
| 6 | 334.99 | -0.3142 | 334.99 | -0.3142 |
| 7 | 325.43 | 11.6289 | 325.43 | 11.6289 |
| 8 | 407.93 | 6.2270 | 407.93 | 6.2270 |
| 9 | 124.21 | 5.7082 | 124.21 | 5.7082 |
| 10 | 176.06 | -0.2354 | 176.06 | -0.2354 |
| 11 | 135.98 | -2.0177 | 135.98 | -2.0177 |
| 12 | 183.70 | -4.2973 | 183.70 | -4.2973 |
| 13 | 235.35 | -6.5469 | 235.35 | -6.5469 |
| 14 | 239.94 | 0.9437 | 239.94 | 0.9437 |
| 15 | 297.59 | -1.5121 | 297.59 | -1.5121 |
| 16 | 286.96 | -9.3802 | 286.74 | -9.5992 |
| 17 | 234.28 | -1.4105 | 234.20 | -1.4945 |
| 18 | 306.12 | 5.2026 | 306.12 | 5.2026 |
| 19 | 290.52 | -2.1246 | 290.51 | -2.1356 |
| 20 | 370.69 | -0.6168 | 370.69 | -0.6168 |
| 21 | 247.45 | -7.9341 | 247.74 | -7.6511 |
| 22 | 230.54 | -3.5713 | 230.53 | -3.5723 |
| 23 | 225.20 | -1.1668 | 225.20 | -1.1718 |
| 24 | 224.07 | -3.7485 | 224.09 | -3.7355 |
| 25 | 237.95 | -1.3492 | 237.95 | -1.3492 |
| 26 | 290.07 | -4.3913 | 290.07 | -4.3913 |
| 27 | 257.73 | -6.8527 | 257.69 | -6.8977 |
| 28 | 236.49 | -7.2212 | 236.48 | -7.2282 |
| 29 | 320.27 | -2.7125 | 320.27 | -2.7125 |
| 30 | 353.57 | -5.7988 | 353.57 | -5.7988 |
| 31 | 282.99 | 5.2641 | 282.99 | 5.2641 |
| 32 | 241.67 | -1.1863 | 241.67 | -1.1863 |
| 33 | 213.93 | -1.8060 | 213.93 | -1.8050 |
| 34 | 254.59 | -10.4956 | 254.59 | -10.4946 |
| 35 | 283.48 | -8.2237 | 283.48 | -8.2237 |
| 36 | 258.00 | -3.1576 | 258.00 | -3.1576 |
| MD | -1.58 | -1.58 | ||
| MAD | 4.50 | 4.50 | ||
| RMSD | 5.44 | 5.44 | ||
| max | 11.63 | 11.63 | ||
| min | -10.50 | -10.49 | ||