To provide a diverse exploration of the chemical space, we select 64,921 representative molecules containing C, H, O, N, P, S, Si, F, Cl, and Br atoms from a functional groupbased sampling of molecules in publicly available databases including GDB-17, 43 Tox21, CPDat, ChEMBL, 46 ZINC20, DrugBank, as well as novel dye-like substructures and amines for carbon capture in other internal datasets. The selected representative molecules embody the functional groups most frequently observed across all the databases we sampled from. Atom, bond, and molecular QM descriptors of these representative molecules are computed utilizing a refined version of the automated workflow originally developed by our group. This updated version offers enhanced atom/bond descriptors calculation capabil-ities, along with improved support for charged molecules. More specifically, a total of 37 QM descriptors are generated for each of the ∼65,000 species in the curated dataset of this work. These descriptors consist of 13 atom descriptors, 4 bond descriptors, and 20 molecular descriptors. The atom descriptors include NPA charges, Parr functions, NMR shielding constants, and valence orbital occupancies. The bond descriptors consist of bond order, bond length, bonding electrons, and bond natural ionicity. The molecular descriptors encompass energy gaps, ionization potential (IP), electron affinity (EA), and dipole and quadrupole moments. Each descriptor is detailed in Table , selected for its universality to molecules, feasibility and ease of calculation via Density Functional Theory (DFT), and relevance to important applications (e.g., partial charge's role in molecular dynamics).