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The time\u2010dependent density functional theory (TDDFT), which is essential for studying CT complexes, is a well\u2010established tool to study the excited states of relatively large molecular systems. However, when dealing with donor\u2212acceptor molecules with CT characteristics, TDDFT calculations based on standard functionals can severely underestimate the excitation energies. The TDDFT methodology, combined with range\u2010separated DFT and range\u2010separated double\u2010hybrid DFT functionals, had previously been used by different research groups to reliably predict the excitation energies of different charge transfer molecular complexes. We follow the same path to calculate the excited state charge transfer energy of some selected molecular complexes, such as, Ar\u2010TCNE (TCNE=tetracyanoethylene; Ar= benzene, naphthalene, anthracene, etc.). The interactions between the donor\u2010acceptor moieties of these molecular complexes are also studied and the relationship between the interaction and the charge transfer energies are shown here.<\/jats:p>","DOI":"10.1002\/cphc.202400784","type":"journal-article","created":{"date-parts":[[2024,11,26]],"date-time":"2024-11-26T03:09:19Z","timestamp":1732590559000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":4,"title":["Assessment of Charge Transfer Energies of Noncovalently Bounded Ar\u2010TCNE Complexes Using Range\u2010Separated Density Functionals and Double\u2010hybrid Density Functionals"],"prefix":"10.1002","volume":"26","author":[{"ORCID":"https:\/\/orcid.org\/0009-0005-8026-4413","authenticated-orcid":false,"given":"Rohan","family":"Sharma","sequence":"first","affiliation":[{"name":"Department of Chemistry Cotton University  Guwahati 781001 India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7020-9115","authenticated-orcid":false,"given":"Chayanika","family":"Kashyap","sequence":"additional","affiliation":[{"name":"Department of Chemistry Handique Girls' College  Guwahati 781001 India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Trishna","family":"Kalita","sequence":"additional","affiliation":[{"name":"Department of Chemistry Cotton University  Guwahati 781001 India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0004-5801-2263","authenticated-orcid":false,"given":"Pankaz K.","family":"Sharma","sequence":"additional","affiliation":[{"name":"Department of Chemistry Cotton University  Guwahati 781001 India"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2024,12,9]]},"reference":[{"key":"e_1_2_10_1_1","doi-asserted-by":"publisher","DOI":"10.1021\/cr60255a003"},{"key":"e_1_2_10_2_1","doi-asserted-by":"publisher","DOI":"10.1021\/nl303612z"},{"key":"e_1_2_10_3_1","doi-asserted-by":"publisher","DOI":"10.1126\/science.270.5243.1789"},{"key":"e_1_2_10_4_1","doi-asserted-by":"publisher","DOI":"10.1039\/C4TC01264J"},{"key":"e_1_2_10_5_1","doi-asserted-by":"publisher","DOI":"10.1038\/16393"},{"key":"e_1_2_10_6_1","doi-asserted-by":"publisher","DOI":"10.1038\/nature11687"},{"key":"e_1_2_10_7_1","doi-asserted-by":"publisher","DOI":"10.1038\/nmat4154"},{"key":"e_1_2_10_8_1","doi-asserted-by":"publisher","DOI":"10.1038\/ncomms5016"},{"key":"e_1_2_10_9_1","doi-asserted-by":"publisher","DOI":"10.1021\/cm402428a"},{"key":"e_1_2_10_10_1","doi-asserted-by":"publisher","DOI":"10.1021\/ct400415r"},{"key":"e_1_2_10_11_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.431145"},{"key":"e_1_2_10_12_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja00856a004"},{"key":"e_1_2_10_13_1","doi-asserted-by":"publisher","DOI":"10.1016\/0009-2614(79)85215-X"},{"key":"e_1_2_10_14_1","doi-asserted-by":"publisher","DOI":"10.1002\/qua.560230505"},{"key":"e_1_2_10_15_1","doi-asserted-by":"crossref","unstructured":"M.\u2005Miguel A.L. 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