Radical stability calculations for 89,320 organic radicals in the water phase

Optimized structures for 89,320 organic radicals at the M06-2X/def2-TZVP level of theory in an implicit water solvent using Gaussian 16. Cartesian coordinates of the optimized molecules are included in the SDF file format.Fractional spin of the unpaired electron and buried volumes has been provided in a CSV file for the water-phase calculation sof the computationally optimized molecules. In the spin and buried volume CSV, atom_index corresponds to the canonical atom order assigned by RDKit and is also represented by the atom ordering for the corresponding entry in the SDF file.<br>