All results were obtained with the aug-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 | 28.58 | -0.6204 | 28.58 | -0.6204 |
| 2 | 31.57 | -2.1292 | 31.57 | -2.1292 |
| 3 | 76.18 | -2.2218 | 76.18 | -2.2218 |
| 4 | 29.78 | -2.3177 | 29.78 | -2.3177 |
| 5 | 15.96 | -1.3444 | 15.96 | -1.3444 |
| 6 | 45.82 | -2.1803 | 45.82 | -2.1803 |
| 7 | 83.29 | -0.2068 | 83.29 | -0.2068 |
| 8 | 26.95 | -0.9509 | 26.95 | -0.9509 |
| 9 | 12.21 | -1.1859 | 12.21 | -1.1947 |
| 10 | -3.33 | -4.5324 | -3.34 | -4.5417 |
| 11 | 4.99 | -3.3056 | 4.99 | -3.3055 |
| 12 | 12.32 | -4.4774 | 12.32 | -4.4776 |
| 13 | 37.63 | -4.0689 | 37.63 | -4.0689 |
| 14 | 26.11 | -3.1933 | 26.11 | -3.1932 |
| 15 | 21.57 | -3.5328 | 21.57 | -3.5293 |
| 16 | 26.99 | -4.4121 | 26.97 | -4.4295 |
| 17 | 19.72 | -3.7783 | 19.72 | -3.7783 |
| 18 | 24.68 | -4.1167 | 24.68 | -4.1155 |
| 19 | 50.94 | -3.2590 | 50.94 | -3.2590 |
| 20 | 2.15 | -7.3470 | 2.15 | -7.3467 |
| 21 | 3.05 | 3.2491 | 3.05 | 3.2494 |
| 22 | 85.23 | -4.2700 | 85.23 | -4.2700 |
| 23 | 24.97 | 0.0652 | 24.97 | 0.0655 |
| 24 | 33.63 | -4.3679 | 33.63 | -4.3664 |
| 25 | 56.84 | 2.1366 | 56.89 | 2.1916 |
| MD | -2.49 | -2.49 | ||
| MAD | 2.93 | 2.93 | ||
| RMSD | 3.36 | 3.36 | ||