Computational Methodology: Initial 44k structures (CHNO only) are extracted from QM9 with up to 9 atoms and single-point calculations are performed at B3LYP/6-31G(2df,p) level of theory with Gaussian 16. Atomic properties are generated using AIMAll package. Data Accessibility: The dataset is publicly available at Zenodo . More than 30 atomic properties including energy, dipole moment, quadrupole moment and population are provided as well as molecular properties stored in Gaussian output files. 3.6 QM7-X QM7-X is a comprehensive data set of 4.2 million structures of small organic molecules containing up to seven non-hydrogen atoms (C, N, O, S, C). It includes a systematic sampling of all stable equilibrium structures (constitutional/structural isomers and stereoisomers) and explores 100 non-equilibrium structures for each molecule. Each structure in QM7-X is accompanied by a rich set of 42 properties, meticulously calculated using PBE0+MBD level theory. These properties range from fundamental aspects like atomization energies and dipole moments to response characteristics like polarizability and dispersion coefficients.