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 | 4.46 | -5.3512 | 7.70 | -2.1088 |
| 2 | 5.59 | -4.0728 | 8.09 | -1.5710 |
| 3 | 5.53 | -5.8431 | 8.97 | -2.4039 |
| 4 | 4.63 | -4.4096 | 7.31 | -1.7344 |
| 5 | 5.72 | -2.9942 | 7.60 | -1.1053 |
| 6 | 7.10 | -3.8090 | 9.50 | -1.4069 |
| 7 | 6.92 | -6.1283 | 10.74 | -2.3093 |
| 8 | 6.97 | -4.9196 | 10.01 | -1.8767 |
| 9 | 6.71 | -6.8165 | 10.77 | -2.7602 |
| 10 | 4.79 | -6.6379 | 8.83 | -2.6020 |
| 11 | 4.62 | -8.3459 | 9.42 | -3.5456 |
| 12 | 5.08 | -7.6870 | 9.78 | -2.9920 |
| 13 | 5.94 | -5.2936 | 9.17 | -2.0577 |
| 14 | 4.53 | -5.6301 | 8.00 | -2.1554 |
| 15 | 3.14 | -11.9061 | 9.96 | -5.0909 |
| 16 | -0.55 | -2.9311 | -0.30 | -2.6775 |
| 17 | 6.72 | -3.9473 | 8.15 | -2.5229 |
| 18 | 2.08 | -4.2683 | 3.18 | -3.1745 |
| 19 | 9.30 | -5.5801 | 11.70 | -3.1771 |
| 20 | 3.57 | -7.0844 | 6.25 | -4.3974 |
| 21 | 4.47 | -5.6438 | 6.43 | -3.6823 |
| 22 | 2.43 | -6.7033 | 4.98 | -4.1497 |
| 23 | 4.50 | -5.9791 | 6.73 | -3.7547 |
| 24 | 4.16 | -5.6584 | 6.14 | -3.6805 |
| 25 | 7.76 | -11.5360 | 12.30 | -7.0030 |
| 26 | -1.93 | -11.6009 | 3.16 | -6.5143 |
| 27 | 4.97 | -10.2229 | 9.04 | -6.1494 |
| 28 | 15.85 | -10.1975 | 20.08 | -5.9709 |
| 29 | 12.54 | -10.9083 | 17.26 | -6.1936 |
| 30 | 14.92 | -13.0355 | 21.00 | -6.9581 |
| 31 | 15.16 | -10.2539 | 20.52 | -4.8861 |
| 32 | 15.40 | -12.1589 | 18.78 | -8.7838 |
| 33 | 21.93 | -17.6307 | 28.33 | -11.2261 |
| 34 | 13.70 | -18.7244 | 20.41 | -12.0101 |
| 35 | 29.22 | -22.2162 | 38.78 | -12.6639 |
| 36 | 25.49 | -21.5663 | 31.20 | -15.8555 |
| MD | -8.55 | -4.75 | ||
| MAD | 8.55 | 4.75 | ||
| RMSD | 9.88 | 5.88 | ||