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 | -0.68 | -2.2952 | -0.65 | -2.2689 |
2 | 23.13 | 1.2511 | 23.03 | 1.1474 |
3 | 7.22 | 0.0179 | 7.25 | 0.0460 |
4 | 1.23 | 0.2438 | 1.11 | 0.1162 |
5 | 0.63 | -0.2968 | 0.96 | 0.0336 |
6 | 3.03 | 0.4114 | 2.77 | 0.1459 |
7 | 12.56 | 1.4123 | 12.47 | 1.3222 |
8 | 20.93 | -1.9675 | 21.01 | -1.8916 |
9 | 7.15 | 0.2058 | 6.93 | -0.0086 |
10 | 1.71 | -1.8672 | 2.82 | -0.7614 |
11 | -5.34 | -7.2468 | -1.55 | -3.4588 |
12 | 53.17 | 6.2172 | 52.73 | 5.7764 |
13 | 38.61 | 2.5713 | 37.92 | 1.8806 |
14 | 23.06 | -1.1405 | 22.99 | -1.2060 |
15 | 7.46 | 0.2021 | 7.58 | 0.3182 |
16 | 10.74 | -0.0716 | 10.75 | -0.0561 |
17 | 26.32 | -0.6584 | 26.76 | -0.2194 |
18 | 11.92 | 0.7624 | 11.68 | 0.5211 |
19 | 4.53 | -0.0660 | 4.56 | -0.0352 |
20 | 18.74 | -1.4871 | 18.67 | -1.5641 |
21 | 1.28 | 0.3411 | 1.19 | 0.2473 |
22 | 3.76 | 0.5322 | 3.82 | 0.5902 |
23 | 4.74 | -0.5187 | 4.87 | -0.3855 |
24 | 10.86 | -1.6582 | 10.89 | -1.6284 |
25 | 26.93 | 0.4377 | 26.96 | 0.4678 |
26 | 16.46 | -1.6989 | 16.33 | -1.8275 |
27 | 63.63 | -0.5356 | 64.07 | -0.0984 |
28 | 31.89 | 0.6748 | 31.89 | 0.6746 |
29 | 11.44 | -0.4594 | 11.37 | -0.5309 |
30 | 10.10 | 0.6031 | 9.93 | 0.4322 |
31 | 13.47 | -0.5790 | 13.73 | -0.3179 |
32 | 6.36 | -0.7371 | 6.27 | -0.8319 |
33 | 9.66 | 4.0449 | 8.58 | 2.9578 |
34 | 7.12 | -0.1424 | 7.14 | -0.1165 |
MD | -0.10 | -0.02 | ||
MAD | 1.28 | 1.00 | ||
RMSD | 2.06 | 1.56 |