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.
PBE | PBE-D | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 32.18 | -3.1641 | 32.32 | -3.0231 |
2 | 25.45 | -5.4668 | 24.65 | -6.2668 |
3 | 23.23 | -5.0678 | 23.82 | -4.4808 |
4 | 31.27 | -8.2933 | 30.51 | -9.0493 |
5 | 22.76 | -5.4238 | 22.54 | -5.6358 |
6 | 28.15 | -7.4922 | 25.72 | -9.9162 |
7 | 16.46 | -5.6779 | 11.07 | -11.0739 |
8 | 14.57 | -3.6899 | 8.89 | -9.3709 |
9 | 13.41 | 3.6102 | 4.97 | -4.8338 |
10 | 20.21 | -3.3357 | 20.10 | -3.4467 |
11 | 20.76 | -5.5432 | 18.90 | -7.4032 |
12 | 14.57 | -3.5321 | 12.24 | -5.8591 |
13 | 10.98 | -1.2213 | 8.08 | -4.1153 |
14 | 7.79 | -3.3112 | 5.42 | -5.6842 |
15 | 4.22 | -1.0770 | 1.49 | -3.8090 |
16 | 3.40 | -0.6009 | 0.31 | -3.6919 |
17 | 9.47 | -2.0260 | 6.33 | -5.1710 |
18 | 3.47 | -0.5258 | -0.34 | -4.3358 |
19 | -0.62 | 0.7839 | -4.42 | -3.0191 |
20 | 14.35 | -0.6370 | 8.65 | -6.3320 |
21 | 11.99 | -1.5440 | 6.44 | -7.0880 |
22 | 19.82 | 0.0078 | 15.17 | -4.6412 |
23 | 25.57 | 0.2118 | 20.36 | -4.9992 |
24 | 18.66 | 0.5613 | 13.34 | -4.7617 |
25 | 18.70 | 0.5116 | 13.02 | -5.1734 |
26 | 29.14 | 1.0657 | 24.12 | -3.9583 |
MD | -2.34 | -5.66 | ||
MAD | 2.86 | 5.66 | ||
RMSD | 3.70 | 6.04 | ||
max | 3.61 | -3.02 | ||
min | -8.29 | -11.07 |