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 | -0.15 | -0.2908 | 0.31 | 0.1720 |
| 2 | 0.12 | -0.7817 | 0.38 | -0.5156 |
| 3 | 0.09 | -1.0611 | 1.19 | 0.0408 |
| 4 | 0.60 | -0.1883 | 0.96 | 0.1693 |
| 5 | 0.25 | -1.0604 | 1.13 | -0.1840 |
| 6 | 0.98 | -0.8944 | 1.24 | -0.6264 |
| 7 | 2.02 | -0.3525 | 2.03 | -0.3429 |
| 8 | 1.20 | -0.8701 | 2.15 | 0.0784 |
| 9 | 1.86 | -0.6548 | 2.30 | -0.2138 |
| 10 | 2.04 | -0.0032 | 2.26 | 0.2170 |
| MD | -0.62 | -0.12 | ||
| MAD | 0.62 | 0.26 | ||
| RMSD | 0.71 | 0.31 | ||