PubChemQC

PubChemQC is a database specialized in the optimization of chemical structures, constructed based on quantum chemical calculations of compounds included in PubChem. It provides structure optimization data using quantum chemical methods, and contains detailed chemical information such as the optimized geometrical structures and electronic properties of compounds. With its extensive coverage of compounds, it is invaluable in predicting structures and properties in fields like chemistry, pharmacy, and material science. Being a public database, it is easily accessible to researchers and students, making it a widely used resource in education and academic research.