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Please use this identifier to cite or link to this item: https://scholarbank.nus.edu.sg/handle/10635/76418
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dc.titleIsomer Test of DFT: Chlorofluoroethenes
dc.contributor.authorNovak, I.
dc.date.accessioned2014-06-23T05:42:32Z
dc.date.available2014-06-23T05:42:32Z
dc.date.issued1997-06
dc.identifier.citationNovak, I. (1997-06). Isomer Test of DFT: Chlorofluoroethenes. Croatica Chemica Acta 70 (2) : 473-477. ScholarBank@NUS Repository.
dc.identifier.issn00111643
dc.identifier.urihttp://scholarbank.nus.edu.sg/handle/10635/76418
dc.description.abstractDFT calculations have been performed for all isomeric chlorofluoroethenes. The relative stabilities of different isomers have been calculated and compared with experimental enthalpies of formation. The DFT method, which uses the non-local density approximation (NLDA) and Becke-Lee-Yang-Parr functional, has been found to be a fairly reliable method for predicting relative thermodynamic stabilities.
dc.sourceScopus
dc.typeArticle
dc.contributor.departmentCHEMISTRY
dc.description.sourcetitleCroatica Chemica Acta
dc.description.volume70
dc.description.issue2
dc.description.page473-477
dc.identifier.isiutNOT_IN_WOS
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