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 | 39.56 | 4.2193 | 39.55 | 4.2053 |
| 2 | 31.43 | 0.5051 | 31.19 | 0.2673 |
| 3 | 28.23 | -0.0725 | 28.31 | 0.0119 |
| 4 | 39.30 | -0.2555 | 39.24 | -0.3152 |
| 5 | 23.59 | -4.5922 | 23.66 | -4.5170 |
| 6 | 36.32 | 0.6769 | 35.82 | 0.1787 |
| 7 | 26.58 | 4.4409 | 24.71 | 2.5700 |
| 8 | 23.97 | 5.7114 | 21.98 | 3.7189 |
| 9 | 21.16 | 11.3643 | 18.09 | 8.2904 |
| 10 | 32.68 | 9.1286 | 32.60 | 9.0497 |
| 11 | 34.71 | 8.4129 | 33.87 | 7.5660 |
| 12 | 26.66 | 8.5633 | 25.75 | 7.6506 |
| 13 | 19.96 | 7.7572 | 18.82 | 6.6234 |
| 14 | 17.64 | 6.5372 | 16.60 | 5.4975 |
| 15 | 11.83 | 6.5258 | 10.72 | 5.4217 |
| 16 | 10.34 | 6.3400 | 9.09 | 5.0903 |
| 17 | 17.25 | 5.7546 | 15.92 | 4.4215 |
| 18 | 10.58 | 6.5753 | 9.12 | 5.1156 |
| 19 | 4.96 | 6.3624 | 3.41 | 4.8129 |
| 20 | 23.88 | 8.8950 | 21.90 | 6.9194 |
| 21 | 22.36 | 8.8255 | 20.44 | 6.9103 |
| 22 | 27.55 | 7.7398 | 25.87 | 6.0612 |
| 23 | 33.22 | 7.8614 | 31.43 | 6.0747 |
| 24 | 28.99 | 10.8924 | 27.15 | 9.0501 |
| 25 | 28.23 | 10.0347 | 26.24 | 8.0459 |
| 26 | 38.34 | 10.2644 | 36.43 | 8.3589 |
| MD | 6.09 | 4.89 | ||
| MAD | 6.47 | 5.26 | ||
| RMSD | 7.22 | 5.91 | ||