Isomer Test of DFT: Chlorofluoroethenes

Research output: Contribution to journalArticlepeer-review

Abstract

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
Volume70
Issue number2
Publication statusPublished - Jun 1997

Fingerprint

Dive into the research topics of 'Isomer Test of DFT: Chlorofluoroethenes'. Together they form a unique fingerprint.

Cite this