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• W2024255096 abstract "The ipsocentric approach to calculation of induced current density is implemented at the DFT level of theory. CTOCD-DZ maps of the current density calculated at the B3LYP and PBE DFT levels of theory are presented for benzene, planarised cyclooctatetraene, the phenalenyl cation and anion, their boron- and nitrogen-containing analogues, and the Al42- ion. Complete qualitative agreement is found between these plots, and those obtained at the coupled Hartree–Fock level, serving to show the robust nature of the orbital model of ring current and the underlying insights gained from the ipsocentric approach." @default.
• W2024255096 created "2016-06-24" @default.
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• W2024255096 date "2007-12-01" @default.
• W2024255096 modified "2023-09-25" @default.
• W2024255096 title "Ipsocentric ring currents in density functional theory" @default.
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• W2024255096 doi "https://doi.org/10.1016/j.cplett.2007.10.083" @default.
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