| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5387938 | Chemical Physics Letters | 2008 | 6 Pages |
Abstract
For a singlet system with a high diradical character like croconate molecule the mildly instable RB3LYP solution yields HOMO-LUMO gaps which match the experimental values unlike the more stable BS-UB3LYP which is spin contaminated.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Anup Thomas, Kola Srinivas, Ch. Prabhakar, K. Bhanuprakash, V. Jayathirtha Rao,