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 | -28.11 | 15.6882 | -30.70 | 13.1002 |
| 2 | -47.88 | 11.4240 | -49.39 | 9.9136 |
| 3 | -10.19 | 19.8131 | -13.25 | 16.7518 |
| 4 | -17.52 | 15.5802 | -19.52 | 13.5816 |
| 5 | -17.27 | 19.2293 | -20.82 | 15.6761 |
| 6 | -32.42 | 15.7829 | -34.85 | 13.3478 |
| 7 | 9.48 | 23.8753 | 4.80 | 19.2040 |
| 8 | 7.20 | 23.4045 | 2.80 | 19.0004 |
| 9 | 6.94 | 24.1429 | 2.14 | 19.3363 |
| 10 | 4.28 | 23.4849 | -0.25 | 18.9548 |
| 11 | -7.28 | 24.3184 | -12.42 | 19.1824 |
| 12 | -8.18 | 23.9240 | -13.24 | 18.8566 |
| 13 | -9.53 | 24.5706 | -14.81 | 19.2875 |
| 14 | -10.37 | 24.0273 | -15.55 | 18.8505 |
| MD | 20.66 | 16.79 | ||
| MAD | 20.66 | 16.79 | ||
| RMSD | 21.09 | 17.06 | ||