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.
| mPWLYP | mPWLYP-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 5.12 | 0.1144 | 5.81 | 0.7974 |
| 2 | 15.82 | 0.0167 | 18.39 | 2.5877 |
| 3 | 28.40 | 0.9974 | 32.17 | 4.7734 |
| 4 | 37.58 | 1.6769 | 42.05 | 6.1489 |
| 5 | 45.12 | -0.8815 | 53.54 | 7.5395 |
| 6 | 45.42 | -0.3836 | 53.38 | 7.5764 |
| 7 | 46.47 | 1.1687 | 53.03 | 7.7337 |
| 8 | 46.45 | 2.1521 | 51.60 | 7.2961 |
| 9 | 72.31 | -0.2945 | 84.55 | 11.9465 |
| 10 | 72.23 | -0.3704 | 84.46 | 11.8616 |
| 11 | 202.43 | 2.3277 | 231.67 | 31.5667 |
| 12 | 200.17 | -12.4279 | 239.13 | 26.5291 |
| 13 | 202.45 | -12.5513 | 239.46 | 24.4567 |
| 14 | 205.54 | -12.3590 | 241.56 | 23.6620 |
| 15 | 35.98 | 2.4823 | 37.00 | 3.5013 |
| 16 | 59.50 | 2.5982 | 61.59 | 4.6932 |
| 17 | 78.87 | 2.3747 | 81.86 | 5.3647 |
| 18 | 119.40 | 1.5965 | 128.17 | 10.3685 |
| 19 | 117.70 | 2.7962 | 123.88 | 8.9752 |
| 20 | 28.22 | 1.6200 | 28.75 | 2.1540 |
| 21 | 50.05 | 1.6506 | 51.45 | 3.0456 |
| 22 | 68.58 | 0.9804 | 71.18 | 3.5794 |
| 23 | 82.78 | -2.0176 | 88.54 | 3.7444 |
| 24 | 83.95 | -0.8526 | 90.38 | 5.5814 |
| 25 | 97.76 | -2.9414 | 107.39 | 6.6926 |
| 26 | 112.72 | -2.9817 | 124.19 | 8.4913 |
| 27 | 20.80 | -7.6974 | 22.61 | -5.8864 |
| MD | -1.16 | 8.70 | ||
| MAD | 2.97 | 9.13 | ||
| RMSD | 4.71 | 12.04 | ||
| max | 2.80 | 31.57 | ||
| min | -12.55 | -5.89 | ||