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 | 0.88 | 0.0529 | 0.76 | -0.0699 |
| 2 | 2.17 | -0.4287 | 2.71 | 0.1101 |
| 3 | 3.02 | -0.3486 | 3.42 | 0.0524 |
| 4 | 4.00 | -0.8655 | 4.41 | -0.4636 |
| 5 | 4.17 | -1.0101 | 4.63 | -0.5451 |
| 6 | 4.58 | 0.1090 | 4.72 | 0.2490 |
| 7 | 4.56 | -0.1174 | 4.73 | 0.0500 |
| 8 | 5.14 | -1.5464 | 5.82 | -0.8665 |
| 9 | 5.38 | -1.3674 | 6.08 | -0.6705 |
| 10 | 5.38 | -0.6980 | 5.87 | -0.2107 |
| 11 | 5.56 | -0.4948 | 6.03 | -0.0165 |
| 12 | 5.58 | -0.5873 | 5.66 | -0.5136 |
| 13 | 5.61 | -1.1406 | 6.21 | -0.5384 |
| 14 | 5.63 | -1.0803 | 6.08 | -0.6340 |
| 15 | 0.33 | 0.0632 | 0.23 | -0.0400 |
| 16 | 7.34 | 1.4187 | 5.46 | -0.4622 |
| 17 | 5.24 | -0.0479 | 3.41 | -1.8798 |
| MD | -0.48 | -0.38 | ||
| MAD | 0.67 | 0.43 | ||
| RMSD | 0.84 | 0.62 | ||