Data for "A critical analysis of chemical and electrochemical oxidation mechanisms in Li-ion batteries"

This dataset contains structural and thermochemical data generated for the manuscript "A critical analysis of chemical and electrochemical oxidation mechanisms in Li-ion batteries" (to be submitted).Data for molecular clusters and molecules in energy diagrams are distributed as a JavaScript Object Notation (JSON)-formatted file ec_ox_o2_data.json. ec_ox_o2_data.json contains the structures (as serialized Pymatgen Molecule objects) and thermochemical properties of the reaction endpoints and TS reported in this work. For species that appear in energy diagrams (Figures 2-4), the corresponding key in ec_ox_o2_data.json is the name of the species as reported in the main text. For instance, the data for TS2 would be found under the key "TS2". EC2 is listed as "EC2", and the oxidation product cluster ((EC+H)+ + (EC-H)) is listed as "EC2oxproduct".All data was generated using the Q-Chem electronic structure code. The ωB97X-V/def2-TZVPPD level of theory was used, with solvent effects treated implicitly by the Solvent Model with Density (SMD), parameterized to represent a 3:7 ethylene carbonate (EC):ethyl methyl carbonate (EMC) mixture.To load this data in Python, use monty (https://github.com/materialsvirtuallab/monty):from monty.serialization import loadfndata = loadfn("ec_ox_o2_data.json")