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.
| M052X | M052X-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -4.51 | 4.4941 | -7.89 | 1.1079 |
| 2 | -64.67 | -6.1714 | -63.28 | -4.7799 |
| 3 | -1.41 | 0.4891 | -2.03 | -0.1340 |
| 4 | 9.73 | 1.5265 | 8.25 | 0.0502 |
| 5 | -4.37 | -1.2657 | -3.23 | -0.1331 |
| 6 | -3.44 | -3.8394 | -0.09 | -0.4922 |
| MD | -0.79 | -0.73 | ||
| MAD | 2.96 | 1.12 | ||
| RMSD | 3.59 | 2.01 | ||