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 | 0.88 | 0.0529 | 0.74 | -0.0911 |
| 2 | 2.17 | -0.4287 | 3.03 | 0.4333 |
| 3 | 3.02 | -0.3486 | 3.73 | 0.3594 |
| 4 | 4.00 | -0.8655 | 5.06 | 0.1915 |
| 5 | 4.17 | -1.0101 | 5.34 | 0.1579 |
| 6 | 4.58 | 0.1090 | 5.03 | 0.5610 |
| 7 | 4.56 | -0.1174 | 5.06 | 0.3766 |
| 8 | 5.14 | -1.5464 | 6.48 | -0.2074 |
| 9 | 5.38 | -1.3674 | 6.69 | -0.0574 |
| 10 | 5.38 | -0.6980 | 6.26 | 0.1810 |
| 11 | 5.56 | -0.4948 | 6.44 | 0.3852 |
| 12 | 5.58 | -0.5873 | 5.96 | -0.2083 |
| 13 | 5.61 | -1.1406 | 6.80 | 0.0534 |
| 14 | 5.63 | -1.0803 | 6.52 | -0.1933 |
| 15 | 0.33 | 0.0632 | 0.16 | -0.1118 |
| 16 | 7.34 | 1.4187 | 4.39 | -1.5253 |
| 17 | 5.24 | -0.0479 | 2.39 | -2.8979 |
| MD | -0.48 | -0.15 | ||
| MAD | 0.67 | 0.47 | ||
| RMSD | 0.84 | 0.84 | ||
| max | 1.42 | 0.56 | ||
| min | -1.55 | -2.90 | ||