Isomer Stability of N6C6H6Cages
نویسندگان
چکیده
منابع مشابه
Isomer Test of DFT: Chlorofluoroethenes
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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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry A
سال: 2006
ISSN: 1089-5639,1520-5215
DOI: 10.1021/jp0604746