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) and root mean square (RMSD) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.
| mPWLYP | mPWLYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -51.75 | 13.3289 | -51.66 | 13.4237 |
| 2 | -25.22 | 1.4242 | -24.92 | 1.7223 |
| 3 | -91.41 | 12.4986 | -91.41 | 12.5005 |
| 4 | -47.78 | 4.9561 | -48.08 | 4.6609 |
| 5 | -34.68 | -2.0264 | -34.61 | -1.9588 |
| 6 | -23.57 | 3.1591 | -23.59 | 3.1406 |
| 7 | -20.34 | -0.2252 | -20.45 | -0.3428 |
| 8 | -39.27 | -3.0330 | -39.03 | -2.7944 |
| 9 | -3.80 | -7.7661 | -3.81 | -7.7833 |
| 10 | -25.66 | -6.1460 | -25.73 | -6.2242 |
| 11 | -39.19 | 0.8433 | -39.38 | 0.6528 |
| 12 | -21.53 | 4.5855 | -22.74 | 3.3780 |
| 13 | -14.96 | 0.0893 | -14.97 | 0.0766 |
| 14 | -4.26 | -1.2617 | -4.26 | -1.2607 |
| 15 | -14.38 | 1.7222 | -14.38 | 1.7192 |
| 16 | -1.24 | 1.9617 | -1.25 | 1.9452 |
| 17 | -13.14 | -0.2395 | -13.13 | -0.2260 |
| 18 | -10.58 | -1.0824 | -10.57 | -1.0746 |
| 19 | -5.50 | 0.7000 | -5.52 | 0.6845 |
| 20 | -18.32 | -1.8173 | -18.09 | -1.5886 |
| 21 | -32.28 | -0.6843 | -32.28 | -0.6845 |
| 22 | 0.22 | -5.3811 | 0.24 | -5.3648 |
| 23 | -23.75 | -3.6522 | -23.68 | -3.5837 |
| 24 | 1.02 | 3.4194 | 1.02 | 3.4196 |
| 25 | -15.71 | -1.9065 | -15.69 | -1.8857 |
| 26 | -5.28 | -4.6811 | -5.28 | -4.6803 |
| 27 | -9.76 | 4.6423 | -9.77 | 4.6305 |
| 28 | -4.58 | 6.2201 | -4.81 | 5.9931 |
| 29 | -7.73 | -0.7349 | -7.51 | -0.5140 |
| 30 | -2.56 | 0.7429 | -2.55 | 0.7486 |
| MD | 0.66 | 0.62 | ||
| MAD | 3.36 | 3.29 | ||
| RMSD | 4.68 | 4.63 | ||