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Structure and properties of dimer, trimer and tetramer aggregates of methyltrioxorhenium (MTO): an ab initio study

✍ Scribed by Sibylle Köstlmeier; Gianfranco Pacchioni; Wolfgang A Herrmann; Notker Rösch

Book ID: 103229164
Publisher: Elsevier Science
Year: 1996
Tongue: English
Weight: 831 KB
Volume: 514
Category: Article
ISSN: 0022-328X
DOI: 10.1016/0022-328x(95)06002-e

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## Abstract Different geometries of nitromethane dimer and nitromethane trimer have been fully optimized employing the density functional theory B3LYP method and the 6‐31++G\*\* basis set. Three‐body interaction energy has been obtained with the __ab initio__ supermolecular approach at the levels o