| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5394300 | Computational and Theoretical Chemistry | 2013 | 5 Pages |
Abstract
⺠B3LYP functional shows larger deviation in bond length. ⺠WB97x, M06L, B97D, B3LYP-D functional predicted structural parameters precisely. ⺠M052x has less error in predicting rotational constants.
Related Topics
Physical Sciences and Engineering
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Physical and Theoretical Chemistry
Authors
P. Kolandaivel, D. Uma Maheswari, L. Senthilkumar,