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 | 36.68 | 1.3434 | 36.68 | 1.3393 |
| 2 | 32.56 | 1.6379 | 32.17 | 1.2483 |
| 3 | 30.24 | 1.9401 | 30.40 | 2.1031 |
| 4 | 40.71 | 1.1504 | 40.59 | 1.0295 |
| 5 | 27.66 | -0.5239 | 27.80 | -0.3759 |
| 6 | 39.86 | 4.2243 | 38.87 | 3.2261 |
| 7 | 27.09 | 4.9452 | 23.81 | 1.6663 |
| 8 | 24.45 | 6.1918 | 20.94 | 2.6843 |
| 9 | 24.58 | 14.7753 | 19.36 | 9.5587 |
| 10 | 29.57 | 6.0169 | 29.43 | 5.8784 |
| 11 | 29.65 | 3.3525 | 28.06 | 1.7643 |
| 12 | 23.00 | 4.9041 | 21.32 | 3.2246 |
| 13 | 18.71 | 6.5148 | 16.65 | 4.4454 |
| 14 | 16.86 | 5.7638 | 14.95 | 3.8531 |
| 15 | 10.38 | 5.0777 | 8.39 | 3.0929 |
| 16 | 9.64 | 5.6418 | 7.42 | 3.4215 |
| 17 | 15.90 | 4.4023 | 13.48 | 1.9805 |
| 18 | 9.43 | 5.4337 | 6.79 | 2.7900 |
| 19 | 3.92 | 5.3188 | 1.20 | 2.5982 |
| 20 | 24.70 | 9.7182 | 21.22 | 6.2384 |
| 21 | 23.74 | 10.2092 | 20.34 | 6.8147 |
| 22 | 29.19 | 9.3792 | 26.22 | 6.4086 |
| 23 | 35.38 | 10.0287 | 32.20 | 6.8405 |
| 24 | 29.06 | 10.9562 | 25.78 | 7.6793 |
| 25 | 29.02 | 10.8277 | 25.44 | 7.2429 |
| 26 | 39.18 | 11.1063 | 35.74 | 7.6674 |
| MD | 6.17 | 4.02 | ||
| MAD | 6.21 | 4.05 | ||
| RMSD | 7.18 | 4.75 | ||