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.
| M06 | M06-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -44.22 | -0.4246 | -44.71 | -0.9088 |
| 2 | -58.54 | 0.7573 | -58.89 | 0.4091 |
| 3 | -27.16 | 2.8426 | -27.69 | 2.3117 |
| 4 | -29.00 | 4.0977 | -29.38 | 3.7166 |
| 5 | -34.36 | 2.1351 | -35.10 | 1.3986 |
| 6 | -43.95 | 4.2514 | -44.46 | 3.7392 |
| 7 | -7.43 | 6.9717 | -8.44 | 5.9551 |
| 8 | -9.62 | 6.5797 | -10.50 | 5.6970 |
| 9 | -10.11 | 7.0862 | -11.20 | 5.9995 |
| 10 | -12.53 | 6.6656 | -13.48 | 5.7231 |
| 11 | -26.64 | 4.9645 | -27.77 | 3.8287 |
| 12 | -27.21 | 4.8907 | -28.28 | 3.8171 |
| 13 | -29.00 | 5.0975 | -30.21 | 3.8917 |
| 14 | -29.52 | 4.8751 | -30.66 | 3.7383 |
| MD | 4.34 | 3.52 | ||
| MAD | 4.40 | 3.65 | ||
| RMSD | 4.88 | 4.06 | ||