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 | -44.11 | -0.3121 | -45.45 | -1.6501 |
| 2 | -59.27 | 0.0324 | -60.03 | -0.7329 |
| 3 | -26.51 | 3.4902 | -28.09 | 1.9086 |
| 4 | -29.63 | 3.4723 | -30.65 | 2.4545 |
| 5 | -32.86 | 3.6418 | -34.70 | 1.7968 |
| 6 | -43.52 | 4.6762 | -44.75 | 3.4461 |
| 7 | -5.54 | 8.8584 | -8.02 | 6.3786 |
| 8 | -8.10 | 8.1023 | -10.43 | 5.7683 |
| 9 | -8.05 | 9.1502 | -10.65 | 6.5483 |
| 10 | -10.81 | 8.3850 | -13.25 | 5.9454 |
| 11 | -25.01 | 6.5928 | -27.77 | 3.8295 |
| 12 | -25.91 | 6.1899 | -28.61 | 3.4863 |
| 13 | -27.18 | 6.9210 | -30.07 | 4.0308 |
| 14 | -28.06 | 6.3397 | -30.87 | 3.5270 |
| MD | 5.40 | 3.34 | ||
| MAD | 5.44 | 3.68 | ||
| RMSD | 6.14 | 4.10 | ||