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,...
Main Authors: | Nuha Wazzan, Zaki Safi |
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Format: | Article |
Language: | English |
Published: |
Elsevier
2023-11-01
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Series: | Journal of Saudi Chemical Society |
Subjects: | |
Online Access: | http://www.sciencedirect.com/science/article/pii/S1319610323001291 |
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