Molecular Glossary of Terms

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Formula

IUPAC International Chemical Identifier(InChI) is a textual identifier for chemical substances, designed to provide a standard and human-readable way to encode molecular information and to facilitate the search for such information in databases and on the web. For more info please refer to InChI Wikipedia

Simplified molecular-input line-entry system (SMILES) is a specification in form of a line notation for describing the structure of chemical species using short ASCII strings. For more info please refer to SMILES Wikipedia

Structure

Point group: The symmetry of the molecular system in Schoenflies notation

Chemistry

Charge: Net charge of the system

Energetics

Ionization Potential(IP): The energy required to oxidize a molecule. AKA Ionization Energy (IE).

Electron Affinity(EA): The energy required to reduce a molecule.

The IP and EA are two important properties of an electrolyte component. For a salt or solvent, these properties can determine the electrochemical window, which limits the potential within which the battery can operate. For redox active molecules, the IP and EA quantities can be used to infer the oxidation/reduction potentials, which determine the operating voltage of a redox flow battery.

References

The Electrolyte Genome project: A big data approach in battery materials discovery