Supporting information for "High throughput selection of organic cathode materials"

This file contains computed data that supports the article "High throughput selection of organic cathode materials". The calculations were carried out at the LDA/STO-3G level of theory for nearly 85 million organic molecules contained in the PUBCHEM database. Every molecule is identified with the PUBCHEM Compound identifier (CID), and for each molecule is shown the calculated excitation energies, oscillator strengths, energy of the frontier orbitals, and one-electron reduction potentials, among other useful electrochemical data.