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 | 42.65 | 4.2540 | 42.63 | 4.2287 |
| 2 | 27.28 | 2.2755 | 27.26 | 2.2614 |
| 3 | 20.04 | 0.8414 | 20.03 | 0.8271 |
| 4 | 83.30 | 0.1019 | 83.40 | 0.1962 |
| 5 | 51.96 | -2.6407 | 52.21 | -2.3914 |
| 6 | 46.53 | -0.5722 | 46.77 | -0.3310 |
| MD | 0.71 | 0.80 | ||
| MAD | 1.78 | 1.71 | ||
| RMSD | 2.28 | 2.22 | ||