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 | -0.23 | -1.5151 | 1.04 | -0.2538 |
| 2 | 2.04 | -0.3755 | 2.91 | 0.4945 |
| 3 | 0.16 | -1.2400 | 1.26 | -0.1430 |
| 4 | 0.15 | -0.6988 | 0.98 | 0.1276 |
| 5 | 0.11 | -1.0540 | 1.10 | -0.0577 |
| 6 | -0.02 | -1.4403 | 0.97 | -0.4550 |
| 7 | 0.60 | -0.0948 | 1.10 | 0.4131 |
| 8 | -0.63 | -1.9534 | 0.77 | -0.5529 |
| 9 | -0.08 | -0.7593 | 0.79 | 0.1053 |
| 10 | 0.20 | -0.2399 | 0.62 | 0.1831 |
| 11 | -0.12 | -0.9158 | 0.97 | 0.1706 |
| 12 | -0.19 | -1.2282 | 1.18 | 0.1396 |
| 13 | -0.47 | -1.7645 | 1.15 | -0.1398 |
| 14 | -0.05 | -0.7458 | 0.93 | 0.2277 |
| 15 | -0.45 | -1.7475 | 0.66 | -0.6418 |
| 16 | 1.42 | -0.2823 | 1.88 | 0.1763 |
| 17 | 0.47 | -0.6696 | 1.15 | 0.0116 |
| 18 | 1.62 | -0.5827 | 2.33 | 0.1319 |
| 19 | 1.39 | -0.6830 | 2.24 | 0.1698 |
| 20 | 0.79 | -0.8485 | 1.77 | 0.1320 |
| 21 | 2.00 | -0.8048 | 2.87 | 0.0735 |
| 22 | -0.28 | -0.8601 | 0.63 | 0.0501 |
| 23 | 0.60 | -0.0762 | 1.08 | 0.4031 |
| 24 | -0.17 | -0.6658 | 0.47 | -0.0322 |
| 25 | 0.25 | -0.9918 | 1.14 | -0.1028 |
| 26 | 0.14 | -1.0986 | 1.13 | -0.1057 |
| 27 | 0.05 | -0.7899 | 1.07 | 0.2305 |
| 28 | 2.81 | -0.4850 | 3.72 | 0.4344 |
| MD | -0.88 | 0.04 | ||
| MAD | 0.88 | 0.22 | ||
| RMSD | 1.00 | 0.28 | ||