High-energy density materials play a crucial role in a wide variety of technological and industrial applications. Therefore, the development of new such materials and the study of their properties are important tasks for scientists worldwide. This study investigates the properties of a series of high-energy tetracyclic compounds using the quantum chemical software packages Gaussian 09 and NWChem on the Moscow State University Supercomputer Complex. We compared several computational approaches, including density functional theory (DFT) with various basis sets and composite methods from the Gn family, focusing on computational efficiency and time requirements. The enthalpy of formation was calculated using both atomization and reaction-based methods. Optimized molecular geometries and IR spectra were obtained for all compounds. We then analyzed the relationship between structural features and enthalpy of formation in detail. Additionally, we compared the performance of Gaussian 09 and NWChem in terms of computational efficiency, parallelization capabilities, and resource demands.