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1 L a and 1 L b States of Indole and Azaindole: Is Density Functional Theory Inadequate?

Arulmozhiraja, Sundaram; Coote, Michelle


The applicability of time-dependent density functional theory (TD-DFT) is tested in describing1La and1Lb π-π*states in indole, azaindole, indene, and benzimidazole. Several density functionals including popular three hybrid functionals (B3LYP, PBE0, and

CollectionsANU Research Publications
Date published: 2012
Type: Journal article
Source: Journal of Chemical Theory and Computation (JCTC)
DOI: 10.1021/ct200768b


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