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

Description

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.

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Once uncompressed, this document needs 14 Gb of disk space and contains 85 million lines, one per investigated molecule. The information is divided in 15 columns, that contain the information that follows: • The first column is the Pubchem Compound Identifier (CID), a number that univocally identifies a compound and allows to search each molecule in the PUBCHEM website among others. • The second column is the molecular formula. • The third column contains the first excited state calculated at the TDA-LDA/STO-3G level of theory (eV). • The fourth column contains the oscillator strength for the first excited state. • The fifth column contains the second excited state calculated at the TDA-LDA/STO-3G level of theory (eV). • The sixth column contains the oscillator strength for the second excited state. • The seventh column contains the energy of the first triplet state calculated at the TDA-LDA/STO-3G level of theory (eV). • The eighth column contains the energy of the second excited triplet state calculated at the TDA-LDA/STO-3G level of theory (eV). • The ninth column contains the dipole moment calculated at the LDA/STO-3G level of theory (Debyes). • The tenth column contains the energy of the HOMO (eV). • The eleventh column contains the energy of the LUMO (eV). • The twelfth column contains the molecular weight (gmol-1). • The thirteenth column contains one-electron theoretical capacity (mAhg-1). • The fourteenth column contains the estimated one-electron reduction potential (V, vs Li/Li+). • The fifteenth column contains the estimated one-electron energy density (WhKg-1).

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