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 | -51.75 | 13.3289 | -51.70 | 13.3829 |
| 2 | -25.22 | 1.4242 | -25.10 | 1.5362 |
| 3 | -91.41 | 12.4986 | -91.41 | 12.4996 |
| 4 | -47.78 | 4.9561 | -47.89 | 4.8461 |
| 5 | -34.68 | -2.0264 | -34.60 | -1.9524 |
| 6 | -23.57 | 3.1591 | -23.52 | 3.2101 |
| 7 | -20.34 | -0.2252 | -20.72 | -0.6092 |
| 8 | -39.27 | -3.0330 | -39.29 | -3.0470 |
| 9 | -3.80 | -7.7661 | -3.83 | -7.7951 |
| 10 | -25.66 | -6.1460 | -25.72 | -6.2110 |
| 11 | -39.19 | 0.8433 | -39.64 | 0.3893 |
| 12 | -21.53 | 4.5855 | -23.41 | 2.7145 |
| 13 | -14.96 | 0.0893 | -15.01 | 0.0423 |
| 14 | -4.26 | -1.2617 | -4.26 | -1.2617 |
| 15 | -14.38 | 1.7222 | -14.40 | 1.7042 |
| 16 | -1.24 | 1.9617 | -1.35 | 1.8547 |
| 17 | -13.14 | -0.2395 | -13.05 | -0.1505 |
| 18 | -10.58 | -1.0824 | -10.52 | -1.0224 |
| 19 | -5.50 | 0.7000 | -5.61 | 0.5930 |
| 20 | -18.32 | -1.8173 | -17.81 | -1.3073 |
| 21 | -32.28 | -0.6843 | -32.28 | -0.6843 |
| 22 | 0.22 | -5.3811 | 0.33 | -5.2741 |
| 23 | -23.75 | -3.6522 | -23.24 | -3.1402 |
| 24 | 1.02 | 3.4194 | 1.02 | 3.4194 |
| 25 | -15.71 | -1.9065 | -15.51 | -1.7135 |
| 26 | -5.28 | -4.6811 | -5.28 | -4.6811 |
| 27 | -9.76 | 4.6423 | -9.83 | 4.5673 |
| 28 | -4.58 | 6.2201 | -5.08 | 5.7241 |
| 29 | -7.73 | -0.7349 | -7.28 | -0.2849 |
| 30 | -2.56 | 0.7429 | -2.53 | 0.7719 |
| MD | 0.66 | 0.60 | ||
| MAD | 3.36 | 3.21 | ||
| RMSD | 4.68 | 4.59 | ||
| max | 13.33 | 13.38 | ||
| min | -7.77 | -7.80 | ||