org-redox-dataset

We try to build a molecular database that contains small organic redox-active molecules which can be used for multiple purposes, one of them being the construction of novel ion-metal battery electrodes. We use qunatum chemistry methods to optimize the molecular geometries. We hope our data will be useful for other researchers in the field.

Repository Content

• reducible_molecules_geom – this directory contains the B3LYP-optimized geometries of the reducible molecules in XYZ format
• Li_reduced_molecules_geom – this directory contains the B3LYP-optimized geometries of the Li-reduced molecules in XYZ format
• Table.xlsx – an Excel table which contains 2D graphical representations, PubChem CIDs and stadard electrode potential values computed for all molecules in the dataset

Computational protocol

The Gaussian 16 (G16) program was used at the B3LYP/6-311++G(d,p) level of theory.