| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5384340 | Chemical Physics Letters | 2011 | 4 Pages |
Abstract
⺠The semi-empirical QM method PM6 overestimates halogen bonding. ⺠An empirical repulsive correction is applied to fix this problem. ⺠The corrected interaction energies and geometries are close to the benchmark data.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Jan ÅezáÄ, Pavel Hobza,