| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5382755 | Chemical Physics Letters | 2012 | 5 Pages |
Abstract
⺠Density functionals in describing intramolecular dispersion interaction are assessed. ⺠The generalized energy-based fragmentation approach is applied to large alkanes. ⺠The DFT results are compared with those from CCSD(T) and MP2 calculations. ⺠The M06-2X functional is demonstrated to provide satisfactory descriptions.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Junjian Miao, Shugui Hua, Shuhua Li,