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 | 0.86 | 0.2596 | 0.69 | 0.0875 |
| 2 | 0.88 | 0.2661 | 0.69 | 0.0734 |
| 3 | 1.63 | 0.6729 | 1.07 | 0.1078 |
| 4 | 3.44 | 0.6240 | 2.92 | 0.1109 |
| 5 | 0.88 | 0.2811 | 0.66 | 0.0663 |
| 6 | 0.92 | 0.3175 | 0.70 | 0.1008 |
| 7 | 1.75 | 0.8173 | 1.10 | 0.1690 |
| 8 | 1.79 | 0.6136 | 1.34 | 0.1609 |
| 9 | 1.82 | 0.5131 | 1.43 | 0.1323 |
| 10 | 2.55 | 1.2988 | 1.51 | 0.2617 |
| 11 | 3.37 | 0.7418 | 2.76 | 0.1322 |
| 12 | 3.43 | 0.6943 | 2.86 | 0.1185 |
| 13 | 4.23 | 0.9519 | 3.48 | 0.1927 |
| 14 | 4.26 | 1.1786 | 3.20 | 0.1213 |
| 15 | 6.11 | 1.1875 | 5.06 | 0.1380 |
| MD | 0.69 | 0.13 | ||
| MAD | 0.69 | 0.13 | ||
| RMSD | 0.77 | 0.14 | ||