The PubChemQC B3LYP/6-31G*//PM6 data set is a massive resource for researchers in chemistry, materials science, and drug discovery. It offers electronic properties for an astonishing 85,938,443 molecules (nearly 86 million), encompassing a broad spectrum of essential compounds and biomolecules with molecular weights up to 1000. This data set represents a significant portion (94%) of the PubChem Compound catalog as of August 29, 2016. For researchers with specific needs, the data is further divided into five subcollections. These subsets focus on molecules containing particular elements (like CHON) and have molecular weight limitations (under 300 or 500).