Croatica Chemica Acta, Vol. 70 No. 2, 1997.
Original scientific paper
Isomer Test of DFT: Chlorofluoroethenes
Igor Novak
; Department of Chemistry, National University of Singapore, Singapore 119260
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.
Keywords
Hrčak ID:
176954
URI
Publication date:
1.5.1997.
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