TCM-QM: Density functional theory descriptors for traditional Chinese medicine molecules

TCM-QM is a provenance-linked quantum-chemical dataset of 3,196 unique PubChem-indexed molecules relevant to traditional Chinese medicine research. The release connects fixed molecular identities and gas-phase DFT-optimized structures with electronic, thermochemical, dipolar, rotational, vibrational and infrared descriptors computed at the B3LYP-D3BJ/def2-TZVP level using ORCA 6.0.1 or 6.1.1. It also preserves 16,930 accepted TCMSP source-evidence records spanning 495 herbs, yielding 16,918 deduplicated herb–molecule relations. The deposit includes authoritative and source-linked tables, 3,196 optimized XYZ files, a data dictionary, selection, provenance and validation audits, checksum manifests, and complete ORCA outputs. Because the ORCA archive is large, it is distributed as five multipart files with reconstruction instructions and a parts manifest; concatenating the parts reconstructs the frozen 1,272,690,614-byte archive with SHA-256 c24933581aa93112b64ebbe33768b8cd6c5bcd8ac509c5079bece87097ff08bf. Herb–molecule relations document TCMSP provenance and do not establish abundance, exposure, target binding, efficacy or toxicity. Data version 1.1.0; processing, validation and website code are fixed at Git tag v1.1.2 and archived under software DOI 10.5281/zenodo.22719745.