{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,7,2]],"date-time":"2025-07-02T17:12:17Z","timestamp":1751476337612},"reference-count":39,"publisher":"Wiley","issue":"10","license":[{"start":{"date-parts":[[2004,9,7]],"date-time":"2004-09-07T00:00:00Z","timestamp":1094515200000},"content-version":"vor","delay-in-days":3264,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[1995,10]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>Restricted Hartree\u2010Fock (RHF), second\u2010order M\u00f8ller\u2010Plesset (MP2), and density functional calculations [using the Becke\/Lee\u2010Yang\u2010Parr (B\u2010LYP) exchange\/correlation gradient\u2010corrected functionals] employing the 6\u2010311G(<jats:italic>d<\/jats:italic>, <jats:italic>p<\/jats:italic>) and 6\u2010311 + + G(<jats:italic>d<\/jats:italic>, <jats:italic>p<\/jats:italic>) basis sets have been carried out to calculate isodesmic bond separation energies for reactions involving a number of representative five\u2010 and six\u2010membered ring organic compounds. The MP2 and density functional approaches yield reasonably good energies; the density functional method agrees particularly well with experiment, exhibiting a root\u2010mean\u2010square error of only 2.5 kcal\/mol. Ring geometries are calculated satisfactorily in all approaches but are given particularly accurately by the MP2 approach. A comparison of the B\u2010LYP bond separation energies with several other definitions of resonance energy shows that these different approaches correlate with each other in a reasonable fashion. \u00a9 1995 John Wiley &amp; Sons, Inc.<\/jats:p>","DOI":"10.1002\/jcc.540161005","type":"journal-article","created":{"date-parts":[[2005,1,2]],"date-time":"2005-01-02T01:06:56Z","timestamp":1104628016000},"page":"1227-1237","source":"Crossref","is-referenced-by-count":17,"title":["A comparative quantum mechanical study of bond separation energies as a measure of cyclic conjugation"],"prefix":"10.1002","volume":"16","author":[{"given":"D. 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