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 | 1.66 | 0.1348 | 1.63 | 0.1035 |
| 2 | 1.46 | -0.1509 | 1.43 | -0.1759 |
| 3 | 1.90 | -0.0458 | 1.87 | -0.0753 |
| 4 | 1.78 | -0.0176 | 1.74 | -0.0577 |
| 5 | 2.16 | 0.0645 | 2.17 | 0.0720 |
| 6 | 1.77 | -0.1597 | 1.75 | -0.1855 |
| 7 | 2.23 | 0.0530 | 2.21 | 0.0368 |
| 8 | 2.37 | 0.0143 | 2.37 | 0.0154 |
| 9 | 2.62 | 0.0570 | 2.58 | 0.0202 |
| 10 | 2.48 | -0.1958 | 2.46 | -0.2142 |
| MD | -0.02 | -0.05 | ||
| MAD | 0.09 | 0.10 | ||
| RMSD | 0.11 | 0.12 | ||