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 | 313.17 | -1.7335 | 313.17 | -1.7335 |
2 | 129.17 | 5.8746 | 129.17 | 5.8746 |
3 | 210.07 | -4.8307 | 210.07 | -4.8307 |
4 | 201.19 | 10.7919 | 201.19 | 10.7919 |
5 | 266.65 | 7.0530 | 266.65 | 7.0530 |
6 | 338.85 | 3.5481 | 338.85 | 3.5481 |
7 | 324.98 | 11.1841 | 324.98 | 11.1841 |
8 | 408.72 | 7.0205 | 408.72 | 7.0205 |
9 | 124.29 | 5.7882 | 124.29 | 5.7882 |
10 | 177.63 | 1.3265 | 177.63 | 1.3265 |
11 | 138.60 | 0.5991 | 138.60 | 0.5991 |
12 | 186.99 | -1.0132 | 186.99 | -1.0132 |
13 | 239.49 | -2.4139 | 239.49 | -2.4139 |
14 | 243.05 | 4.0462 | 243.05 | 4.0462 |
15 | 301.32 | 2.2152 | 301.32 | 2.2152 |
16 | 293.33 | -3.0134 | 293.28 | -3.0547 |
17 | 235.40 | -0.2881 | 235.39 | -0.3044 |
18 | 306.66 | 5.7408 | 306.66 | 5.7407 |
19 | 292.06 | -0.5912 | 292.05 | -0.5940 |
20 | 372.00 | 0.6841 | 371.99 | 0.6838 |
21 | 254.77 | -0.6170 | 254.85 | -0.5349 |
22 | 234.52 | 0.4130 | 234.52 | 0.4129 |
23 | 228.96 | 2.5935 | 228.96 | 2.5923 |
24 | 225.92 | -1.8971 | 225.83 | -1.9946 |
25 | 241.29 | 1.9905 | 241.29 | 1.9904 |
26 | 293.84 | -0.6179 | 293.84 | -0.6182 |
27 | 260.03 | -4.5535 | 260.01 | -4.5762 |
28 | 238.83 | -4.8751 | 238.81 | -4.8965 |
29 | 328.22 | 5.2304 | 328.22 | 5.2304 |
30 | 368.94 | 9.5733 | 368.94 | 9.5733 |
31 | 288.61 | 10.8796 | 288.61 | 10.8798 |
32 | 238.66 | -4.1966 | 238.66 | -4.1966 |
33 | 220.80 | 5.0612 | 220.80 | 5.0626 |
34 | 263.74 | -1.3424 | 263.74 | -1.3383 |
35 | 290.69 | -1.0050 | 290.70 | -1.0035 |
36 | 263.34 | 2.1881 | 263.34 | 2.1884 |
MD | 1.97 | 1.96 | ||
MAD | 3.80 | 3.80 | ||
RMSD | 4.91 | 4.91 |