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 | -27.23 | 4.6136 | -27.63 | 4.2073 |
| 2 | -1.58 | -1.5229 | -1.33 | -1.2667 |
| 3 | 36.47 | -0.8046 | 36.59 | -0.6792 |
| 4 | -14.16 | 4.7847 | -15.17 | 3.7689 |
| 5 | -40.20 | 8.0697 | -40.93 | 7.3417 |
| 6 | -31.01 | 14.0515 | -33.78 | 11.2849 |
| 7 | -22.39 | 2.0130 | -22.81 | 1.5894 |
| 8 | 42.33 | 1.9307 | 41.97 | 1.5664 |
| 9 | -11.17 | 3.4265 | -12.55 | 2.0462 |
| 10 | 20.45 | 1.6536 | 19.46 | 0.6584 |
| 11 | -24.13 | 6.6651 | -26.86 | 3.9363 |
| 12 | 16.79 | -0.8118 | 16.22 | -1.3823 |
| MD | 3.67 | 2.76 | ||
| MAD | 4.20 | 3.31 | ||
| RMSD | 5.61 | 4.49 | ||