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.
| M05 | M05-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -2.10 | -0.2012 | -2.74 | -0.8408 |
| 2 | 8.11 | 0.3650 | 7.44 | -0.3050 |
| 3 | -60.93 | 2.8662 | -61.27 | 2.5346 |
| 4 | -2.18 | -0.2409 | -3.06 | -1.1190 |
| 5 | 3.26 | -0.1121 | 2.16 | -1.2088 |
| 6 | -55.49 | 1.6563 | -56.13 | 1.0225 |
| MD | 0.72 | 0.01 | ||
| MAD | 0.91 | 1.17 | ||
| RMSD | 1.37 | 1.35 | ||