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 | 1.10 | -0.2032 | 1.50 | 0.2031 |
| 2 | 1.59 | -0.3827 | 2.33 | 0.3561 |
| 3 | 2.18 | -0.6125 | 3.25 | 0.4616 |
| 4 | 2.72 | -0.9575 | 4.17 | 0.4890 |
| 5 | 3.06 | -1.5512 | 4.88 | 0.2724 |
| 6 | 3.96 | -1.6412 | 6.19 | 0.5904 |
| MD | -0.89 | 0.40 | ||
| MAD | 0.89 | 0.40 | ||
| RMSD | 1.05 | 0.42 | ||