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.
BP86 | BP86-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 31.32 | -4.0219 | 31.25 | -4.0944 |
2 | 26.00 | -4.9196 | 25.13 | -5.7852 |
3 | 23.69 | -4.6139 | 23.64 | -4.6607 |
4 | 31.97 | -7.5909 | 31.65 | -7.9077 |
5 | 23.57 | -4.6075 | 23.86 | -4.3170 |
6 | 28.65 | -6.9939 | 26.76 | -8.8753 |
7 | 18.69 | -3.4478 | 13.16 | -8.9791 |
8 | 16.95 | -1.3068 | 11.04 | -7.2153 |
9 | 16.10 | 6.2992 | 7.46 | -2.3362 |
10 | 18.63 | -4.9244 | 18.45 | -5.1016 |
11 | 22.13 | -4.1680 | 19.43 | -6.8690 |
12 | 16.05 | -2.0484 | 13.12 | -4.9809 |
13 | 12.58 | 0.3795 | 9.02 | -3.1785 |
14 | 9.22 | -1.8804 | 5.91 | -5.1902 |
15 | 5.72 | 0.4243 | 2.27 | -3.0280 |
16 | 5.04 | 1.0379 | 1.23 | -2.7747 |
17 | 11.15 | -0.3547 | 6.98 | -4.5189 |
18 | 5.25 | 1.2485 | 0.68 | -3.3209 |
19 | 1.02 | 2.4198 | -3.69 | -2.2916 |
20 | 16.80 | 1.8123 | 10.92 | -4.0609 |
21 | 14.75 | 1.2237 | 8.99 | -4.5387 |
22 | 22.27 | 2.4589 | 17.15 | -2.6580 |
23 | 28.10 | 2.7470 | 22.58 | -2.7765 |
24 | 21.22 | 3.1148 | 15.72 | -2.3845 |
25 | 21.23 | 3.0379 | 15.18 | -3.0123 |
26 | 31.64 | 3.5696 | 25.78 | -2.2911 |
MD | -0.81 | -4.51 | ||
MAD | 3.10 | 4.51 | ||
RMSD | 3.67 | 4.92 |