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The vertical electron detachment energies predicted at the OVGF\/6\u2010311++G(3df,2pd) theory level for the conjugate bases (CHB<jats:sub>11<\/jats:sub>X<jats:sub>11<\/jats:sub>)<jats:sup>\u2212<\/jats:sup> were found to span the 5.82\u20139.00\u2005ev range. The acid strengths (manifested by the Gibbs free deprotonation energies spanning the 213\u2013266\u2005kcal\/mol range) predicted for the icosahedral H(CHB<jats:sub>11<\/jats:sub>X<jats:sub>11<\/jats:sub>) carborane systems confirm their superacidic properties which might be increased\u2005even further by the attachment of the second carborane H(CHB<jats:sub>11<\/jats:sub>X<jats:sub>11<\/jats:sub>) unit that leads to a dimeric structure mimicking a part of an experimentally observed H\u2010bridged polymeric chain. The Gibbs free deprotonation energy of the dimeric (H(CHB<jats:sub>11<\/jats:sub>Cl<jats:sub>11<\/jats:sub>))<jats:sub>2<\/jats:sub> acid was predicted to be smaller by 17\u2005kcal\/mol than that of the corresponding monomeric H(CHB<jats:sub>11<\/jats:sub>Cl<jats:sub>11<\/jats:sub>) acid.<\/jats:p>","DOI":"10.1002\/cplu.202000007","type":"journal-article","created":{"date-parts":[[2020,2,7]],"date-time":"2020-02-07T06:37:02Z","timestamp":1581057422000},"page":"312-318","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":6,"title":["Icosahedral Carborane Superacids and their Conjugate Bases Comprising H, F, Cl, and CN Substituents: A Theoretical Investigation of Monomeric and Dimeric Cages"],"prefix":"10.1002","volume":"85","author":[{"given":"Jakub","family":"Brzeski","sequence":"first","affiliation":[{"name":"Laboratory of Quantum Chemistry Department of Theoretical Chemistry Faculty of Chemistry University of Gda\u0144sk  Wita Stwosza 63 80-308 Gda\u0144sk Poland"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9798-1591","authenticated-orcid":false,"given":"Marcin","family":"Czapla","sequence":"additional","affiliation":[{"name":"Laboratory of Quantum Chemistry Department of Theoretical Chemistry Faculty of Chemistry University of Gda\u0144sk  Wita Stwosza 63 80-308 Gda\u0144sk Poland"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Piotr","family":"Skurski","sequence":"additional","affiliation":[{"name":"Laboratory of Quantum Chemistry Department of Theoretical Chemistry Faculty of Chemistry University of Gda\u0144sk  Wita Stwosza 63 80-308 Gda\u0144sk Poland"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2020,2,7]]},"reference":[{"key":"e_1_2_6_1_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja01411a010"},{"key":"e_1_2_6_2_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja00985a039"},{"key":"e_1_2_6_3_1","first-page":"634","volume":"13","author":"Bickel A. 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