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 | 4.80 | -0.2075 | 5.49 | 0.4765 |
| 2 | 15.21 | -0.5913 | 17.57 | 1.7657 |
| 3 | 27.51 | 0.1142 | 31.14 | 3.7352 |
| 4 | 36.34 | 0.4428 | 40.68 | 4.7848 |
| 5 | 43.42 | -2.5777 | 51.61 | 5.6103 |
| 6 | 43.78 | -2.0187 | 51.55 | 5.7453 |
| 7 | 44.89 | -0.4130 | 51.28 | 5.9790 |
| 8 | 44.89 | 0.5872 | 49.88 | 5.5822 |
| 9 | 69.95 | -2.6480 | 81.97 | 9.3730 |
| 10 | 69.89 | -2.7099 | 81.91 | 9.3101 |
| 11 | 195.10 | -5.0003 | 224.10 | 23.9997 |
| 12 | 193.26 | -19.3447 | 232.08 | 19.4773 |
| 13 | 195.25 | -19.7520 | 232.16 | 17.1580 |
| 14 | 198.48 | -19.4208 | 234.28 | 16.3792 |
| 15 | 35.92 | 2.4212 | 36.73 | 3.2292 |
| 16 | 59.18 | 2.2775 | 61.06 | 4.1615 |
| 17 | 78.24 | 1.7450 | 81.07 | 4.5730 |
| 18 | 117.41 | -0.3916 | 125.92 | 8.1184 |
| 19 | 116.01 | 1.1143 | 121.97 | 7.0653 |
| 20 | 28.09 | 1.4915 | 28.53 | 1.9315 |
| 21 | 49.66 | 1.2551 | 50.83 | 2.4321 |
| 22 | 67.87 | 0.2719 | 70.26 | 2.6579 |
| 23 | 81.58 | -3.2192 | 87.35 | 2.5528 |
| 24 | 82.89 | -1.9090 | 89.26 | 4.4590 |
| 25 | 96.38 | -4.3162 | 105.80 | 5.1018 |
| 26 | 110.97 | -4.7318 | 122.30 | 6.5992 |
| 27 | 19.87 | -8.6287 | 22.28 | -6.2207 |
| MD | -3.19 | 6.52 | ||
| MAD | 4.06 | 6.98 | ||
| RMSD | 7.05 | 8.99 | ||
| max | 2.42 | 24.00 | ||
| min | -19.75 | -6.22 | ||