All results were obtained with the aug-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.
rPW86PBE | rPW86PBE-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 37.97 | 8.7688 | 37.97 | 8.7688 |
2 | 45.33 | 11.6339 | 45.33 | 11.6339 |
3 | 86.64 | 8.2408 | 86.64 | 8.2408 |
4 | 35.52 | 3.4154 | 35.52 | 3.4154 |
5 | 24.17 | 6.8672 | 24.17 | 6.8672 |
6 | 52.37 | 4.3655 | 52.37 | 4.3655 |
7 | 85.72 | 2.2171 | 85.72 | 2.2171 |
8 | 36.49 | 8.5878 | 36.49 | 8.5878 |
9 | 20.18 | 6.7769 | 20.16 | 6.7627 |
10 | 4.83 | 3.6322 | 4.82 | 3.6173 |
11 | 17.46 | 9.1558 | 17.46 | 9.1558 |
12 | 21.82 | 5.0229 | 21.82 | 5.0225 |
13 | 47.58 | 5.8784 | 47.58 | 5.8784 |
14 | 33.01 | 3.7093 | 33.01 | 3.7095 |
15 | 30.14 | 5.0436 | 30.15 | 5.0495 |
16 | 33.58 | 2.1831 | 33.55 | 2.1483 |
17 | 27.41 | 3.9093 | 27.41 | 3.9093 |
18 | 30.67 | 1.8724 | 30.67 | 1.8744 |
19 | 55.13 | 0.9262 | 55.13 | 0.9262 |
20 | 15.43 | 5.9302 | 15.43 | 5.9308 |
21 | 9.23 | 9.4288 | 9.23 | 9.4292 |
22 | 89.68 | 0.1766 | 89.68 | 0.1766 |
23 | 30.81 | 5.9087 | 30.81 | 5.9092 |
24 | 38.28 | 0.2765 | 38.28 | 0.2789 |
25 | 65.78 | 11.0770 | 65.86 | 11.1635 |
MD | 5.40 | 5.40 | ||
MAD | 5.40 | 5.40 | ||
RMSD | 6.28 | 6.28 |