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...
Saved in:
| Main Authors: | , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
IOP Publishing
2025-01-01
|
| Series: | Machine Learning: Science and Technology |
| Subjects: | |
| Online Access: | https://doi.org/10.1088/2632-2153/adf595 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|