| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5394099 | Computational and Theoretical Chemistry | 2013 | 32 Pages |
Abstract
The general quantitative failure of B3LYP for the enthalpies of formation of large alkane molecules and the qualitative flaw of B3LYP for the organic Smiles reaction results from the arbitrary empirical parameters. With the rigorously optimized parameters, the performance of B3LYP becomes as good as the latest functionals and the high-level ab initio methods.
Related Topics
Physical Sciences and Engineering
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Physical and Theoretical Chemistry
Authors
Lilin Lu, Hui Hu, Hua Hou, Baoshan Wang,