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First, the molecular structures and harmonic frequencies were investigated using Density Functional Theory (DFT) with all\u2010electron basis sets and explicitly considering the influence of spin\u2010orbit coupling. Second, anharmonic frequencies and IR intensities were calculated with the CCSD(T) coupled cluster method and compared, where available, with IR spectra recorded by us. These comparisons showed satisfactory results. The anharmonic IR spectra provide means for identifying experimentally too little studied or unknown <jats:italic>M<\/jats:italic>F<jats:sub>6<\/jats:sub> molecules with <jats:italic>M<\/jats:italic>=Cr, Po, Rn. To the best of our knowledge, we predict the NdF<jats:sub>6<\/jats:sub> molecule for the first time and show it to be a true local minimum on the potential energy surface. We used intrinsic bond orbital (IBO) analyses to characterize the bonding situation in comparison with the UF<jats:sub>6<\/jats:sub> molecule.<\/jats:p>","DOI":"10.1002\/cphc.202200903","type":"journal-article","created":{"date-parts":[[2023,1,23]],"date-time":"2023-01-23T06:14:56Z","timestamp":1674454496000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":2,"title":["A Computational Study on Closed\u2010Shell Molecular Hexafluorides <i>M<\/i>F<sub>6<\/sub> (<i>M<\/i>=S, Se, Te, Po, Xe, Rn, Cr, Mo, W, U) \u2013 Molecular Structure, Anharmonic Frequency Calculations, and Prediction of the NdF<sub>6<\/sub> Molecule"],"prefix":"10.1002","volume":"24","author":[{"given":"Tim","family":"Graubner","sequence":"first","affiliation":[{"name":"Fluorchemie Fachbereich Chemie Philipps-Universit\u00e4t Marburg  Hans-Meerwein-Stra\u00dfe 4 35032 Marburg Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4187-5447","authenticated-orcid":false,"given":"Antti J.","family":"Karttunen","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Materials Science Aalto University  00076 Espoo Finland"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4368-8418","authenticated-orcid":false,"given":"Florian","family":"Kraus","sequence":"additional","affiliation":[{"name":"Fluorchemie Fachbereich Chemie Philipps-Universit\u00e4t Marburg  Hans-Meerwein-Stra\u00dfe 4 35032 Marburg Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2023,3,9]]},"reference":[{"key":"e_1_2_8_1_1","first-page":"568","volume":"5","author":"Moissan H.","year":"1895","journal-title":"Ann. 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