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 | -2.97 | -4.5919 | -2.96 | -4.5802 |
| 2 | 24.59 | 2.7105 | 24.49 | 2.6135 |
| 3 | 10.92 | 3.7180 | 10.95 | 3.7535 |
| 4 | 1.22 | 0.2297 | 1.07 | 0.0780 |
| 5 | 0.31 | -0.6228 | 0.67 | -0.2589 |
| 6 | 3.20 | 0.5786 | 2.91 | 0.2892 |
| 7 | 17.63 | 6.4849 | 17.53 | 6.3799 |
| 8 | 18.58 | -4.3200 | 18.76 | -4.1445 |
| 9 | 8.64 | 1.6996 | 8.37 | 1.4257 |
| 10 | 0.92 | -2.6616 | 2.12 | -1.4647 |
| 11 | -7.73 | -9.6412 | -3.68 | -5.5889 |
| 12 | 58.55 | 11.6037 | 58.01 | 11.0564 |
| 13 | 37.87 | 1.8323 | 37.21 | 1.1703 |
| 14 | 24.16 | -0.0433 | 24.10 | -0.0995 |
| 15 | 7.17 | -0.0919 | 7.31 | 0.0513 |
| 16 | 14.26 | 3.4532 | 14.28 | 3.4709 |
| 17 | 24.69 | -2.2862 | 25.19 | -1.7872 |
| 18 | 10.79 | -0.3680 | 10.57 | -0.5871 |
| 19 | 3.57 | -1.0314 | 3.58 | -1.0180 |
| 20 | 17.44 | -2.7879 | 17.37 | -2.8605 |
| 21 | 1.19 | 0.2454 | 1.08 | 0.1377 |
| 22 | 3.67 | 0.4409 | 3.76 | 0.5343 |
| 23 | 4.37 | -0.8881 | 4.53 | -0.7297 |
| 24 | 10.10 | -2.4228 | 10.17 | -2.3496 |
| 25 | 28.69 | 2.1990 | 28.77 | 2.2845 |
| 26 | 15.02 | -3.1407 | 14.95 | -3.2071 |
| 27 | 56.03 | -8.1401 | 56.48 | -7.6860 |
| 28 | 34.92 | 3.6987 | 34.99 | 3.7704 |
| 29 | 5.73 | -6.1707 | 5.71 | -6.1949 |
| 30 | 8.97 | -0.5285 | 8.81 | -0.6851 |
| 31 | 8.15 | -5.9037 | 8.52 | -5.5251 |
| 32 | 0.28 | -6.8153 | 0.16 | -6.9418 |
| 33 | 9.61 | 3.9915 | 8.51 | 2.8944 |
| 34 | 7.08 | -0.1843 | 7.10 | -0.1573 |
| MD | -0.58 | -0.47 | ||
| MAD | 3.10 | 2.82 | ||
| RMSD | 4.23 | 3.85 | ||