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 | -0.36 | -1.6479 | 0.97 | -0.3243 |
| 2 | 2.05 | -0.3697 | 2.88 | 0.4627 |
| 3 | 0.12 | -1.2797 | 1.24 | -0.1644 |
| 4 | -0.04 | -0.8889 | 0.83 | -0.0195 |
| 5 | -0.04 | -1.1979 | 1.02 | -0.1352 |
| 6 | -0.12 | -1.5399 | 0.93 | -0.4855 |
| 7 | 0.10 | -0.5924 | 0.55 | -0.1374 |
| 8 | -0.48 | -1.7983 | 0.91 | -0.4053 |
| 9 | -0.34 | -1.0165 | 0.55 | -0.1347 |
| 10 | 0.01 | -0.4295 | 0.37 | -0.0708 |
| 11 | -0.19 | -0.9922 | 0.86 | 0.0644 |
| 12 | -0.22 | -1.2620 | 1.16 | 0.1150 |
| 13 | -0.44 | -1.7327 | 1.26 | -0.0345 |
| 14 | -0.27 | -0.9731 | 0.71 | 0.0111 |
| 15 | -0.36 | -1.6602 | 0.76 | -0.5398 |
| 16 | 1.35 | -0.3479 | 1.79 | 0.0904 |
| 17 | 0.34 | -0.8048 | 1.01 | -0.1341 |
| 18 | 1.46 | -0.7374 | 2.20 | -0.0028 |
| 19 | 1.15 | -0.9206 | 2.03 | -0.0385 |
| 20 | 0.46 | -1.1807 | 1.48 | -0.1597 |
| 21 | 2.09 | -0.7109 | 2.91 | 0.1076 |
| 22 | -0.38 | -0.9637 | 0.55 | -0.0305 |
| 23 | 0.26 | -0.4159 | 0.71 | 0.0273 |
| 24 | -0.31 | -0.8103 | 0.35 | -0.1526 |
| 25 | 0.30 | -0.9365 | 1.18 | -0.0559 |
| 26 | 0.15 | -1.0856 | 1.15 | -0.0945 |
| 27 | -0.14 | -0.9848 | 0.87 | 0.0254 |
| 28 | 2.70 | -0.5882 | 3.57 | 0.2827 |
| MD | -1.00 | -0.07 | ||
| MAD | 1.00 | 0.15 | ||
| RMSD | 1.08 | 0.22 | ||