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), root mean square (RMSD),
maximum (max) and minimum (min) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. J. Chem. Theory Comput. 2010, 6, 107-126.
oPBE | oPBE-D | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 36.94 | 7.7415 | 36.94 | 7.7415 |
2 | 41.90 | 8.2021 | 41.90 | 8.2021 |
3 | 84.76 | 6.3637 | 84.76 | 6.3637 |
4 | 35.17 | 3.0739 | 35.17 | 3.0739 |
5 | 22.76 | 5.4558 | 22.76 | 5.4558 |
6 | 51.23 | 3.2342 | 51.23 | 3.2342 |
7 | 85.15 | 1.6480 | 85.15 | 1.6480 |
8 | 52.25 | 24.3464 | 52.25 | 24.3464 |
9 | 18.57 | 5.1683 | 18.46 | 5.0583 |
10 | 4.24 | 3.0376 | 4.12 | 2.9236 |
11 | 14.72 | 6.4227 | 14.72 | 6.4227 |
12 | 20.52 | 3.7166 | 20.51 | 3.7146 |
13 | 46.02 | 4.3183 | 46.02 | 4.3183 |
14 | 32.76 | 3.4644 | 32.76 | 3.4644 |
15 | 29.78 | 4.6754 | 29.77 | 4.6714 |
16 | 32.20 | 0.8000 | 32.38 | 0.9750 |
17 | 26.25 | 2.7534 | 26.25 | 2.7544 |
18 | 29.98 | 1.1791 | 29.99 | 1.1891 |
19 | 54.54 | 0.3438 | 54.54 | 0.3438 |
20 | 11.43 | 1.9313 | 11.43 | 1.9313 |
21 | 7.78 | 7.9831 | 7.78 | 7.9831 |
22 | 88.04 | -1.4599 | 88.04 | -1.4599 |
23 | 29.75 | 4.8480 | 29.75 | 4.8480 |
24 | 37.32 | -0.6782 | 37.32 | -0.6772 |
25 | 62.57 | 7.8689 | 62.61 | 7.9139 |
MD | 4.66 | 4.66 | ||
MAD | 4.83 | 4.83 | ||
RMSD | 6.70 | 6.70 | ||
max | 24.35 | 24.35 | ||
min | -1.46 | -1.46 |