Isomer Test of DFT: Chlorofluoroethenes

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DFT 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.

Original languageEnglish
Pages (from-to)473-477
Number of pages5
JournalCroatica Chemica Acta
Issue number2
Publication statusPublished - Jun 1997


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