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In this work we present theoretical calculations showing that the most stable structure of the dianion TCNE<\/jats:italic><jats:sup><jats:italic>2\u2212<\/jats:italic><\/jats:sup><jats:italic>has<\/jats:italic> D<jats:sub>2d<\/jats:sub><jats:italic>symmetry in vacuum as well as in the solvents dichloromethane and acetonitrile. By means of the coupled cluster linear response, we compute the vertical electronic spectrum in both the gas phase and solution. The theoretical results are compared to the experimental data and good agreement is achieved.<\/jats:italic><\/jats:p>","DOI":"10.1002\/cphc.200500468","type":"journal-article","created":{"date-parts":[[2006,2,6]],"date-time":"2006-02-06T10:18:18Z","timestamp":1139221098000},"page":"508-513","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":2,"title":["Theoretical Study on the Structures and Electronic Spectra of TCNE<sup>2\u2212<\/sup>"],"prefix":"10.1002","volume":"7","author":[{"given":"Inmaculada Garc\u00eda","family":"Cuesta","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Jos\u00e9","family":"S\u00e1nchez\u2010Mar\u00edn","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Alfredo M. 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