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.
PBE | PBE-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | -3.00 | -4.6223 | -3.01 | -4.6252 |
2 | 19.32 | -2.5635 | 19.26 | -2.6226 |
3 | 5.37 | -1.8308 | 5.41 | -1.7889 |
4 | 1.09 | 0.1024 | 0.96 | -0.0272 |
5 | 0.37 | -0.5561 | 0.66 | -0.2686 |
6 | 3.58 | 0.9598 | 3.36 | 0.7362 |
7 | 10.51 | -0.6357 | 10.44 | -0.7114 |
8 | 20.02 | -2.8779 | 20.20 | -2.7005 |
9 | 8.89 | 1.9532 | 8.66 | 1.7172 |
10 | 1.52 | -2.0610 | 2.46 | -1.1236 |
11 | -5.32 | -7.2312 | -2.09 | -4.0033 |
12 | 50.90 | 3.9548 | 50.47 | 3.5172 |
13 | 38.79 | 2.7468 | 38.30 | 2.2560 |
14 | 25.03 | 0.8252 | 24.99 | 0.7887 |
15 | 7.67 | 0.4148 | 7.79 | 0.5310 |
16 | 8.39 | -2.4231 | 8.41 | -2.3994 |
17 | 25.69 | -1.2894 | 26.08 | -0.8980 |
18 | 10.50 | -0.6589 | 10.35 | -0.8079 |
19 | 3.76 | -0.8405 | 3.76 | -0.8374 |
20 | 17.07 | -3.1570 | 17.02 | -3.2083 |
21 | 1.11 | 0.1694 | 1.02 | 0.0815 |
22 | 4.64 | 1.4066 | 4.72 | 1.4937 |
23 | 4.93 | -0.3337 | 5.06 | -0.2020 |
24 | 11.47 | -1.0456 | 11.55 | -0.9699 |
25 | 24.56 | -1.9343 | 24.65 | -1.8369 |
26 | 16.81 | -1.3515 | 16.79 | -1.3655 |
27 | 59.24 | -4.9293 | 59.57 | -4.5997 |
28 | 31.03 | -0.1883 | 31.13 | -0.0856 |
29 | 11.51 | -0.3885 | 11.50 | -0.4014 |
30 | 9.28 | -0.2226 | 9.17 | -0.3344 |
31 | 14.51 | 0.4641 | 14.84 | 0.7919 |
32 | 5.40 | -1.6958 | 5.28 | -1.8214 |
33 | 10.75 | 5.1334 | 9.91 | 4.2931 |
34 | 8.55 | 1.2949 | 8.58 | 1.3153 |
MD | -0.69 | -0.59 | ||
MAD | 1.83 | 1.62 | ||
RMSD | 2.48 | 2.11 |