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: | , |
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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 |