Article ID Journal Published Year Pages File Type
5394133 Computational and Theoretical Chemistry 2013 7 Pages PDF
Abstract

- The gas-phase electronic spectra of p-nitrophenolate anions have been investigated.
- TD-DFT results have been compared to gas-phase experimental data.
- The accuracy of a wide range of exchange-correlation functionals was assessed.
- The best performance was observed for the conventional GGA functionals.
Keywords
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
TD-DFT study on the charge-transfer excitations of anions possessing double or triple bonds
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