Radical stability and redox potential 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 calculations of 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. The redox potential database contains the redox potentials (in V relative to SHE) calculated with Guassian 16c at the M06-2x/def2-tzvp level of theory in an implicit water solvent by finding the enthalpy of both the positive and negatively charged states for each radical.<br>In addition to the database of radicals derived from PubChem molecules, we also include 1078 radicals generated by an RL algorithm for potential application in redox flow batteries. In the rl candidates CSV, we include enthalpy and 3D coordinates for the oxidized, radical, and reduced forms of each species (where converged). We also include raw Gaussian 16 output logs for each calculation in rl_logfiles.tar.gz, where the filenames are referenced in the rl candidates CSV.<br>