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• W2043077059 endingPage "1554" @default.
• W2043077059 startingPage "1548" @default.
• W2043077059 abstract "The stabilization method is used in conjunction with Koopmans-based approximation to calculate the energies of pi* temporary anion states of a series of substituted benzenes in density functional theory. In this approach, the Koopmans expression is corrected due to the consideration of the integer discontinuities in the exact exchange-correlation potential. Stabilization is accomplished by varying the exponents of appropriate diffuse functions. The energies of pi* states are then identified by investigating the relationship between the resultant eigenvalues and scale parameter. Results indicate that this approach can yield an improvement in the predictions of the absolute energies of pi* states over other methods." @default.
• W2043077059 created "2016-06-24" @default.
• W2043077059 creator A5036162696 @default.
• W2043077059 creator A5073903388 @default.
• W2043077059 date "2009-01-22" @default.
• W2043077059 modified "2023-10-16" @default.
• W2043077059 title "Application of the Stabilization Method to the π* Temporary Anion States of Benzene and Substituted Benzenes in Density Functional Theory" @default.
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• W2043077059 doi "https://doi.org/10.1021/jp808307j" @default.
• W2043077059 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/19161312" @default.
• W2043077059 hasPublicationYear "2009" @default.
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