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 | -63.79 | 1.2933 | -63.69 | 1.3944 |
| 2 | -25.55 | 1.0889 | -25.23 | 1.4062 |
| 3 | -102.87 | 1.0422 | -102.87 | 1.0443 |
| 4 | -53.01 | -0.2704 | -53.32 | -0.5846 |
| 5 | -37.07 | -4.4224 | -37.00 | -4.3488 |
| 6 | -28.34 | -1.6075 | -28.32 | -1.5942 |
| 7 | -21.77 | -1.6622 | -21.88 | -1.7695 |
| 8 | -40.45 | -4.2111 | -40.19 | -3.9538 |
| 9 | -2.83 | -6.7969 | -2.85 | -6.8151 |
| 10 | -24.46 | -4.9509 | -24.54 | -5.0342 |
| 11 | -43.32 | -3.2869 | -43.49 | -3.4620 |
| 12 | -26.48 | -0.3599 | -27.60 | -1.4762 |
| 13 | -13.16 | 1.8912 | -13.17 | 1.8780 |
| 14 | -4.09 | -1.0872 | -4.09 | -1.0862 |
| 15 | -14.25 | 1.8545 | -14.25 | 1.8513 |
| 16 | -2.19 | 1.0103 | -2.21 | 0.9929 |
| 17 | -12.06 | 0.8442 | -12.04 | 0.8584 |
| 18 | -9.43 | 0.0668 | -9.42 | 0.0750 |
| 19 | -6.28 | -0.0769 | -6.29 | -0.0933 |
| 20 | -16.51 | -0.0114 | -16.28 | 0.2174 |
| 21 | -30.68 | 0.9200 | -30.68 | 0.9198 |
| 22 | 3.19 | -2.4090 | 3.21 | -2.3918 |
| 23 | -22.81 | -2.7093 | -22.74 | -2.6373 |
| 24 | -1.00 | 1.3986 | -1.00 | 1.3988 |
| 25 | -15.21 | -1.4083 | -15.19 | -1.3863 |
| 26 | -3.09 | -2.4859 | -3.09 | -2.4851 |
| 27 | -11.34 | 3.0649 | -11.35 | 3.0525 |
| 28 | -6.88 | 3.9205 | -7.11 | 3.6935 |
| 29 | -7.08 | -0.0782 | -6.86 | 0.1423 |
| 30 | -2.62 | 0.6773 | -2.62 | 0.6833 |
| MD | -0.63 | -0.65 | ||
| MAD | 1.90 | 1.96 | ||
| RMSD | 2.50 | 2.51 | ||