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 | 165.91 | -1.8910 | 166.74 | -1.0610 |
| 2 | 196.96 | 3.5622 | 197.53 | 4.1312 |
| 3 | 215.05 | 5.3548 | 215.67 | 5.9678 |
| 4 | 226.65 | 6.9491 | 227.29 | 7.5931 |
| 5 | 209.12 | -2.7846 | 209.30 | -2.5996 |
| 6 | 169.37 | -2.2303 | 169.47 | -2.1313 |
| 7 | 156.66 | -0.7387 | 157.20 | -0.1967 |
| 8 | 157.98 | 1.1831 | 158.29 | 1.4881 |
| 9 | 190.77 | -1.9279 | 191.21 | -1.4869 |
| 10 | 174.41 | 0.2139 | 174.91 | 0.7139 |
| 11 | 138.36 | 0.5637 | 138.56 | 0.7647 |
| 12 | 104.35 | -1.9537 | 104.35 | -1.9517 |
| MD | 0.53 | 0.94 | ||
| MAD | 2.45 | 2.51 | ||
| RMSD | 3.11 | 3.32 | ||
| max | 6.95 | 7.59 | ||
| min | -2.78 | -2.60 | ||