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 | 167.58 | -0.2164 | 167.66 | -0.1353 |
| 2 | 196.41 | 3.0110 | 196.61 | 3.2067 |
| 3 | 213.60 | 3.9045 | 213.81 | 4.1055 |
| 4 | 224.34 | 4.6391 | 224.54 | 4.8447 |
| 5 | 210.40 | -1.4969 | 210.43 | -1.4722 |
| 6 | 170.69 | -0.9106 | 170.70 | -0.8964 |
| 7 | 157.60 | 0.1989 | 157.67 | 0.2684 |
| 8 | 155.27 | -1.5260 | 155.44 | -1.3640 |
| 9 | 192.66 | -0.0403 | 192.92 | 0.2243 |
| 10 | 173.51 | -0.6872 | 173.57 | -0.6254 |
| 11 | 136.81 | -0.9936 | 136.83 | -0.9699 |
| 12 | 103.70 | -2.6048 | 103.70 | -2.6046 |
| MD | 0.27 | 0.38 | ||
| MAD | 1.69 | 1.73 | ||
| RMSD | 2.23 | 2.30 | ||