Assessment of Charge Transfer Energies of Noncovalently Bounded Ar-TCNE Complexes Using Range-Separated Density Functionals and Double-hybrid Density Functionals.

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第一作者： Rohan,Sharma

第一单位： Department of Chemistry, Cotton University, Guwahati, 781001, India.

作者： Rohan,Sharma ^[1] ; Chayanika,Kashyap ^[2] ; Trishna,Kalita ^[1] ; Pankaz K,Sharma ^[1]

作者单位： Department of Chemistry, Cotton University, Guwahati, 781001, India. ^[1] Department of Chemistry, Handique Girls' College, Guwahati, 781001, India. ^[2]

关键词 Charge transfer (CT)Natural transition orbitals (NTO)Symmetry-adapted perturbation theory (SAPT)TDDFT

DOI 10.1002/cphc.202400784

PMID 39587880

发布时间 2024-12-09

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Assessment of Charge Transfer Energies of Noncovalently Bounded Ar-TCNE Complexes Using Range-Separated Density Functionals and Double-hybrid Density Functionals.

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Assessment of Charge Transfer Energies of Noncovalently Bounded Ar-TCNE Complexes Using Range-Separated Density Functionals and Double-hybrid Density Functionals.

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