Within the density functional theory using a number of different quantum-chemical program packages, functionals and atomic basis sets the role of dispersion interactions on an example of activation energy evaluation of Diels-Alder reaction between cyclopentadiene С 5 Н 6 and fullerene C 60 has been analysed.
методы функционала плотности, фуллерен C 60, циклопентадиен, реакция Дильса-Альдера, энергия активации, density functional methods, fullerene С 60, cyclopentadiene, Diels-Alder reaction, activation energy
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