Data derived from high-accuracy quantum-chemistry calculations plays a significant role in designing， synthesizing， and characterizing energetic compounds. Therefore， constructing a quantum-chemistry database of energetic compounds， which collects high-accuracy quantum-chemistry calculation data， can circumvent massive duplicated calculation research and resource consumption. In addition， such an approach guarantees the quality of data， facilitates in-depth analysis and data mining， and obtains reliable analytical and predictive models for the structures and properties of energetic compounds. This review summarized data related to critical structures and properties of energetic compounds from quantum-chemistry calculations and the development of molecular design using a database and high-throughput virtual screening technique. The design and application of the quantum-chemistry database of energetic compounds were envisioned， including （1） the establishment of calculation standards and prediction models to generate customized data in the field of energetic materials； （2） the construction of an open and shared database to join high-throughput virtual screening； and （3） the development of database management systems to realize data inquiry， acquisition， and data mining. It is hopeful to provide insights for the design and practical application of the quantum-chemistry database of energetic compounds.