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The significant expenditures for organic synthesis of high‐energy materials necessitate an a priori evaluation of prospects for physical‐chemical parameters. The most important of these parameters is the heat of formation characterizing this or the other compound suggested for synthesis. This study describes and analyzes the most well‐known and widely used schemes and methods for evaluating and predicting the energy capacity of high‐energetic materials. The accuracy of calculations is evaluated for different schemes; the limits of their applicability are determined.

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