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We have employed this method to compute the molecular volumes (<jats:italic>V<\/jats:italic><jats:sub><jats:italic>M<\/jats:italic><\/jats:sub>) of a large selection of organic molecules and compare them with the corresponding molar volumes (<jats:italic>V<\/jats:italic><jats:sub><jats:italic>m<\/jats:italic><\/jats:sub>) measured in the liquid state. A strong correlation is found to exist between the<jats:italic>V<\/jats:italic><jats:sub><jats:italic>M<\/jats:italic><\/jats:sub>and<jats:italic>V<\/jats:italic><jats:sub><jats:italic>m<\/jats:italic><\/jats:sub>values (<jats:italic>V<\/jats:italic><jats:sub><jats:italic>M<\/jats:italic><\/jats:sub>\/<jats:italic>V<\/jats:italic><jats:sub><jats:italic>m<\/jats:italic><\/jats:sub>\u2248 0.75). Using this linear relationship, the calculated molecular volume may provide an estimate of the cavity\u2010volume parameter in solvent\u2010effect calculations. As a chemical application of molecular volume, we have investigated the conformational equilibrium of 1,2\u2010difluoroethane in the liquid state using the self\u2010consistent reaction field theory. \u00a9 1995 by John Wiley &amp; Sons, Inc.<\/jats:p>","DOI":"10.1002\/jcc.540160312","type":"journal-article","created":{"date-parts":[[2005,1,2]],"date-time":"2005-01-02T01:08:25Z","timestamp":1104628105000},"page":"385-394","source":"Crossref","is-referenced-by-count":85,"title":["<i>Ab initio<\/i>calculation of molar volumes: Comparison with experiment and use in solvation models"],"prefix":"10.1002","volume":"16","author":[{"given":"Ming Wah","family":"Wong","sequence":"first","affiliation":[]},{"given":"Kenneth B.","family":"Wiberg","sequence":"additional","affiliation":[]},{"given":"Michael J.","family":"Frisch","sequence":"additional","affiliation":[]}],"member":"311","published-online":{"date-parts":[[2004,9,7]]},"reference":[{"key":"e_1_2_1_2_2","volume-title":"Molecular Foundation of Drug\u2010Receptor Interactions","author":"Dean P. 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