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 | -41.89 | 1.9127 | -44.23 | -0.4297 |
2 | -59.93 | -0.6292 | -61.22 | -1.9156 |
3 | -22.91 | 7.0889 | -25.72 | 4.2847 |
4 | -27.92 | 5.1807 | -29.70 | 3.4012 |
5 | -30.76 | 5.7425 | -33.93 | 2.5705 |
6 | -43.70 | 4.5038 | -45.81 | 2.3931 |
7 | -4.59 | 9.8122 | -8.80 | 5.5961 |
8 | -6.98 | 9.2226 | -11.01 | 5.1913 |
9 | -7.16 | 10.0411 | -11.55 | 5.6518 |
10 | -9.78 | 9.4210 | -13.96 | 5.2377 |
11 | -22.44 | 9.1597 | -27.12 | 4.4773 |
12 | -23.17 | 8.9294 | -27.79 | 4.3088 |
13 | -24.61 | 9.4851 | -29.48 | 4.6190 |
14 | -25.29 | 9.1051 | -30.07 | 4.3319 |
MD | 7.07 | 3.55 | ||
MAD | 7.16 | 3.89 | ||
RMSD | 7.75 | 4.16 |