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 | -16.37 | -1.1680 | -16.13 | -0.9313 |
2 | -0.59 | -2.4922 | -0.27 | -2.1682 |
3 | 6.26 | -0.5373 | 6.50 | -0.3022 |
4 | -2.16 | -9.1589 | -1.49 | -8.4889 |
5 | -0.90 | -1.0044 | -0.50 | -0.6000 |
6 | 0.47 | -0.9297 | 0.83 | -0.5750 |
7 | -4.18 | -0.9770 | -3.83 | -0.6299 |
8 | -2.27 | -0.9749 | -2.01 | -0.7098 |
9 | -2.99 | -1.1942 | -2.73 | -0.9319 |
10 | -19.13 | -1.6309 | -18.95 | -1.4482 |
11 | -11.39 | -1.3892 | -11.21 | -1.2061 |
12 | -9.94 | -1.3366 | -9.83 | -1.2316 |
13 | -7.32 | -1.0191 | -7.11 | -0.8098 |
14 | -7.35 | -1.0507 | -7.14 | -0.8399 |
15 | -7.62 | -1.0159 | -7.37 | -0.7653 |
16 | -7.50 | -1.0985 | -7.26 | -0.8618 |
17 | -3.95 | -0.9548 | -3.61 | -0.6112 |
18 | -4.87 | -0.9679 | -4.77 | -0.8724 |
19 | -14.19 | -2.1895 | -14.02 | -2.0153 |
20 | 3.91 | -0.7927 | 4.13 | -0.5740 |
21 | -14.94 | -2.3438 | -14.67 | -2.0676 |
22 | -12.63 | -1.5290 | -12.46 | -1.3607 |
23 | -10.96 | -2.3639 | -10.72 | -2.1198 |
24 | -15.16 | -2.3582 | -14.74 | -1.9363 |
25 | -4.47 | -1.1732 | -4.20 | -0.9025 |
26 | -5.12 | -1.2244 | -4.82 | -0.9226 |
27 | -4.34 | -1.6395 | -4.11 | -1.4070 |
28 | -7.38 | -1.4796 | -7.09 | -1.1932 |
29 | -7.91 | -1.7108 | -7.55 | -1.3455 |
30 | -5.66 | -1.4643 | -5.54 | -1.3407 |
31 | -0.09 | -0.7901 | -0.02 | -0.7250 |
32 | -12.49 | -1.6859 | -12.32 | -1.5202 |
33 | -9.91 | -1.5146 | -9.75 | -1.3480 |
34 | 1.61 | -1.0920 | 1.76 | -0.9373 |
35 | -11.05 | -1.6455 | -10.93 | -1.5255 |
36 | -0.94 | -0.9373 | -0.61 | -0.6145 |
37 | -4.33 | -1.4311 | -4.02 | -1.1201 |
38 | -26.56 | -4.0598 | -26.27 | -3.7744 |
39 | -28.06 | -3.9561 | -27.67 | -3.5743 |
40 | -29.94 | -4.5391 | -29.53 | -4.1280 |
41 | -14.98 | -1.8821 | -14.87 | -1.7679 |
42 | -9.45 | -3.0541 | -8.61 | -2.2146 |
43 | -3.21 | -0.9068 | -2.72 | -0.4226 |
MD | -1.78 | -1.51 | ||
MAD | 1.78 | 1.51 | ||
RMSD | 2.29 | 2.04 |