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 | -2.16 | -0.2569 | -2.31 | -0.4117 |
| 2 | 2.02 | -5.7210 | 1.93 | -5.8054 |
| 3 | -79.01 | -15.2105 | -79.07 | -15.2695 |
| 4 | -2.38 | -0.4429 | -2.64 | -0.7050 |
| 5 | -1.38 | -4.7536 | -1.53 | -4.8979 |
| 6 | -72.50 | -15.3499 | -72.58 | -15.4329 |
| MD | -6.96 | -7.09 | ||
| MAD | 6.96 | 7.09 | ||
| RMSD | 9.33 | 9.40 | ||