Calculated state-of-the art results for solvation and ionization energies of thousands of organic molecules relevant to battery design

TL;DR

This paper provides high-quality computational data on ionization, electron affinity, and solvation energies for thousands of organic molecules relevant to battery design, using advanced quantum chemistry methods and extensive datasets.

Contribution

It offers the first large-scale, high-accuracy reference data for molecular ionization, electron affinity, and solvation energies across multiple datasets relevant to battery research.

Findings

Ionization potentials and electron affinities calculated for 7000 molecules.

Solvation energies estimated for over 18,000 molecules across 39 solvents.

Provided detailed conformer and energy data for extensive molecular datasets.

Abstract

We present high-quality reference data for two fundamentally important groups of molecular properties related to a compound's utility as a lithium battery electrolyte. The first property is energy changes associated with charge excitations of molecules, namely ionization potential and electron affinity. They were estimated for 7000 randomly chosen molecules with up to 9 non-hydrogen atoms C, N, O, and F (QM9 dataset) using the DH-HF, DF-HF-CABS, PNO-LMP2-F12, and PNO-LCCSD(T)-F12 methods as implemented in the Molpro software, and the aug-cc-pVTZ basis set. Additionally, we provide the corresponding atomization energies at these levels of theory, as well as the CPU time and disk space used during the calculations. The second property is solvation energies for 39 different solvents, which we estimate for 18361 molecules connected to battery design (Electrolyte Genome Project dataset), 309463 randomly chosen molecules with up to 17 non-hydrogen atoms C, N, O, S, and halogens (GDB17 dataset), as well as 88418 atoms-in-molecules of the ZINC database of commercially available compounds and 37772 atoms-in-molecules of GDB17. For these calculations we used the COnductor-like Screening MOdel for Real Solvents (COSMO-RS) method; we additionally provide estimates of gas-phase atomization energies, as well as information about conformers considered during the COSMO-RS calculations, namely coordinates, energies, and dipole moments.