| Conventional strain energies of azetidine and phosphetane: Can density functional theory yield reliable results? | |
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MedLine Citation:
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PMID: 23108674 Owner: NLM Status: Publisher |
Abstract/OtherAbstract:
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The conventional strain energies for azetidine and phosphetane are determined within the isodesmic, homodesmotic, and hyperhomodesmotic models. Optimum equilibrium geometries, harmonic vibrational frequencies, and corresponding electronic energies and zero-point vibrational energies are computed for all pertinent molecular systems using self-consistent field theory, second-order perturbation theory, and density functional theory and using the correlation consistent basis sets cc-pVDZ, cc-pVTZ, and cc-pVQZ. Single point fourth-order perturbation theory, CCSD, and CCSD(T) calculations using the cc-pVTZ and the cc-pVQZ basis sets are computed using the MP2/cc-pVTZ and MP2/cc-pVQZ optimized geometries, respectively, to ascertain the contribution of higher order correlation effects and to determine if the quadruple-zeta valence basis set is needed when higher order correlation is included. In the density functional theory study, eight different functionals are used including B3LYP, wB97XD, and M06-2X to determine if any functional can yield results similar to those obtained at the CCSD(T) level. © 2012 Wiley Periodicals, Inc. |
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Authors:
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Shelley A Smith; Karen E Hand; Melissa L Love; Glake Hill; David H Magers |
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Publication Detail:
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Type: JOURNAL ARTICLE Date: 2012-10-29 |
Journal Detail:
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Title: Journal of computational chemistry Volume: - ISSN: 1096-987X ISO Abbreviation: J Comput Chem Publication Date: 2012 Oct |
Date Detail:
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Created Date: 2012-10-30 Completed Date: - Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 9878362 Medline TA: J Comput Chem Country: - |
Other Details:
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Languages: ENG Pagination: - Citation Subset: - |
Copyright Information:
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Copyright © 2012 Wiley Periodicals, Inc. |
Affiliation:
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Department of Chemistry and Biochemistry, Jackson State University, Jackson, 39217 Mississippi. |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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