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Croatica Chemica Acta, Vol. 70 No. 2, 1997.

Izvorni znanstveni članak

Isomer Test of DFT: Chlorofluoroethenes

Igor Novak ; Department of Chemistry, National University of Singapore, Singapore 119260

Puni tekst: engleski, pdf (2 MB) str. 473-477 preuzimanja: 108* citiraj
APA 6th Edition
Novak, I. (1997). Isomer Test of DFT: Chlorofluoroethenes. Croatica Chemica Acta, 70 (2), 473-477. Preuzeto s https://hrcak.srce.hr/176954
MLA 8th Edition
Novak, Igor. "Isomer Test of DFT: Chlorofluoroethenes." Croatica Chemica Acta, vol. 70, br. 2, 1997, str. 473-477. https://hrcak.srce.hr/176954. Citirano 07.03.2021.
Chicago 17th Edition
Novak, Igor. "Isomer Test of DFT: Chlorofluoroethenes." Croatica Chemica Acta 70, br. 2 (1997): 473-477. https://hrcak.srce.hr/176954
Harvard
Novak, I. (1997). 'Isomer Test of DFT: Chlorofluoroethenes', Croatica Chemica Acta, 70(2), str. 473-477. Preuzeto s: https://hrcak.srce.hr/176954 (Datum pristupa: 07.03.2021.)
Vancouver
Novak I. Isomer Test of DFT: Chlorofluoroethenes. Croatica Chemica Acta [Internet]. 1997 [pristupljeno 07.03.2021.];70(2):473-477. Dostupno na: https://hrcak.srce.hr/176954
IEEE
I. Novak, "Isomer Test of DFT: Chlorofluoroethenes", Croatica Chemica Acta, vol.70, br. 2, str. 473-477, 1997. [Online]. Dostupno na: https://hrcak.srce.hr/176954. [Citirano: 07.03.2021.]

Sažetak
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.

Hrčak ID: 176954

URI
https://hrcak.srce.hr/176954

Posjeta: 183 *