Theoretical calculation of the adiabatic electron affinity and vertical electron affinity of some hydantoin drugs

Theoretical calculation of the adiabatic electron affinity and vertical electron affinity of some hydantoin drugs

Several DFT approaches with 6–311 + G(2df,2p) basis set at the B3LYP/6–31 + G(d,p) geometries were examined to calculate accurate adiabatic electron affinity (AEA) for some hydantoin derivatives. The accuracy of these approaches was statistically examined with respect to the standard reference AEA,...

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Bibliographic Details
Main Authors: Nuha Wazzan, Zaki Safi
Format: Article
Language:English
Published: Elsevier 2023-11-01
Series:Journal of Saudi Chemical Society
Subjects:
Density Functional Theory (DFT)
Composite methods
Natural bond orbital (NBO) Hydantoin drugs
Adiabatic electron affinity
Spin density
Energy gap
Online Access:http://www.sciencedirect.com/science/article/pii/S1319610323001291

Internet

http://www.sciencedirect.com/science/article/pii/S1319610323001291

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