This dataset contains cleaned data for 35,729 molecules marked as public in the D3TaLES database at the time of this dataset's creation. The calculations data were generated through a high-throughput molecular computational workflow using density functional theory (DFT) carried out at the (IP-tuned) LC-ωHPBE/Def2SVP level of theory via the Gaussian16 (rev A.03) software suite. More details can be found in the associated publication: https://doi.org/10.1039/D3DD00081H. This dataset excludes molecules with outlier properties. An outlier is considered a property value greater than 3 standard deviations from the mean. The dataset contains over 90 possible properties for each molecule. All energy properties are given in eV. Properties that begin with solv_ were calculated in implicit solvent conditions simulating acetonitrile (dielectric constant 35.688). More information can be found in the README.md file, and complete documentation for molecular and species properties can be found in the D3TaLES documentation at https://d3tales.as.uky.edu/docs.