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.
| CAM-B3LYP | CAM-B3LYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 27.07 | -13.5216 | 33.25 | -7.3365 |
| 2 | 10.52 | -1.1623 | 10.25 | -1.4255 |
| 3 | 29.28 | -5.6613 | 30.22 | -4.7189 |
| 4 | 27.99 | 2.1018 | 28.03 | 2.1429 |
| 5 | 11.86 | -6.9303 | 15.04 | -3.7460 |
| 6 | 33.69 | 15.3851 | 27.59 | 9.2912 |
| 7 | 19.38 | -2.9288 | 21.14 | -1.1663 |
| 8 | 3.05 | -4.8618 | 3.48 | -4.4302 |
| 9 | 41.56 | 3.4254 | 42.16 | 4.0325 |
| 10 | 0.25 | -0.7054 | 0.37 | -0.5904 |
| 11 | 29.93 | -5.1515 | 30.31 | -4.7746 |
| 12 | 3.68 | -1.5181 | 4.25 | -0.9500 |
| 13 | -2.11 | -5.9812 | -1.19 | -5.0552 |
| 14 | 24.63 | 2.0355 | 24.16 | 1.5669 |
| 15 | 6.30 | -4.7721 | 7.05 | -4.0228 |
| 16 | 16.49 | -9.5889 | 18.36 | -7.7180 |
| 17 | 18.77 | 1.7522 | 18.29 | 1.2696 |
| 18 | 4.75 | 0.2285 | 4.04 | -0.4816 |
| 19 | 2.79 | -10.5902 | 4.25 | -9.1298 |
| 20 | -10.23 | -10.7107 | -6.18 | -6.6567 |
| 21 | 18.86 | -8.7542 | 19.93 | -7.6822 |
| 22 | 14.17 | -1.8794 | 15.39 | -0.6551 |
| MD | -3.17 | -2.37 | ||
| MAD | 5.44 | 4.04 | ||
| RMSD | 6.89 | 4.94 | ||