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.
SVWN | ||
---|---|---|
# | Result | Res. - Ref. |
1 | -61.69 | -17.8930 |
2 | -80.52 | -21.2186 |
3 | -42.16 | -12.1648 |
4 | -48.44 | -15.3370 |
5 | -51.04 | -14.5384 |
6 | -66.04 | -17.8389 |
7 | -20.92 | -6.5184 |
8 | -22.78 | -6.5758 |
9 | -23.57 | -6.3701 |
10 | -25.87 | -6.6687 |
11 | -41.49 | -9.8863 |
12 | -42.28 | -10.1803 |
13 | -43.95 | -9.8456 |
14 | -44.71 | -10.3053 |
MD | -11.81 | |
MAD | 11.81 | |
RMSD | 12.70 |