| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5386018 | Chemical Physics Letters | 2010 | 5 Pages |
Abstract
⺠Parameters of SCQEq for non-metallic compounds were determined. ⺠The usefulness of the determined parameters was evaluated by external test set. ⺠SCQEq worked well especially for nitrogen and oxygen atoms. ⺠SCQEq with high-order terms can calculate proper atomic charges for nitro derivatives.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Akifumi Oda, Ohgi Takahashi,