Calculated solvation and ionization energies for thousands of organic molecules relevant to battery design

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 affin...

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Detalhes bibliográficos

Principais autores:	Jan Weinreich, Konstantin Karandashev, Daniel Jose Arismendi Arrieta, Kersti Hermansson, O Anatole von Lilienfeld
Formato:	Artigo
Idioma:	Inglês
Publicado em:	IOP Publishing 2025-01-01
coleção:	Machine Learning: Science and Technology
Assuntos:	solvation energy ionization potential electron affinity first principles battery electrolyte benchmark data
Acesso em linha:	https://doi.org/10.1088/2632-2153/adf595
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