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.
| M05 | M05-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 1.45 | 2.4487 | 1.56 | 2.5581 |
| 2 | -13.03 | 0.2748 | -12.08 | 1.2213 |
| 3 | -11.56 | 2.7362 | -11.57 | 2.7329 |
| 4 | -5.42 | 13.7837 | -11.39 | 7.8105 |
| 5 | -34.82 | -15.3197 | -34.89 | -15.3851 |
| 6 | 10.14 | 37.0426 | 9.84 | 36.7354 |
| 7 | -31.33 | 6.7744 | -32.06 | 6.0365 |
| 8 | -100.76 | -12.3649 | -100.79 | -12.3905 |
| 9 | -98.18 | 2.8245 | -100.62 | 0.3832 |
| MD | 4.24 | 3.30 | ||
| MAD | 10.40 | 9.47 | ||
| RMSD | 14.97 | 14.35 | ||