Isomer Test of DFT: Chlorofluoroethenes

نویسنده

  • Igor Novak
چکیده

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.

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تاریخ انتشار 2017