The contemporary teaching methodology is in a dynamic development due to the multiple socioeconomic changes, but mainly due to the rapid evolution of the technologies, which are implemented in the training process with the purpose of solving specific problems. The integration of the methods specific to the field of Chemistry with the information technologies creates new opportunities to make the teaching methodology more efficient in order to ensure the compatibility of the formed competences with the needs of the labour market. The use of quantum calculations allows the understanding of chemical processes in terms of energy efficiency. To delve into the intricacies of the radical substitution mechanism in Organic Chemistry, modern computing software in the field of Chemistry such as Gamess, Gaussian, ChemCraft, ChemBioDraw etc can be used. The use of theoretical calculations offers the possibility to study some complicated phenomena of organic nature, which arguably strengthens the pupils/students' knowledge about the probability of the chemical reaction taking place in different classes of organic compounds
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