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 | 84.80 | 27.3647 |
2 | 56.47 | 21.1278 |
3 | 67.23 | 29.9812 |
4 | 54.51 | 19.2315 |
5 | 42.21 | 19.6406 |
6 | 29.80 | 30.8150 |
7 | 3.81 | 2.7295 |
8 | 13.99 | 4.4890 |
9 | 23.47 | 12.9711 |
10 | 72.43 | 2.8725 |
11 | 120.22 | 25.8641 |
MD | 17.92 | |
MAD | 17.92 | |
RMSD | 20.61 |