Replication Data for: Ab Initio Insights into the Reactivity of Precursors in Atomic Layer Deposition: A Case Study of GeAsSe

This dataset is the replication data for the publication "Ab Initio Insights into the Reactivity of Precursors in Atomic Layer Deposition: A Case Study of GeAsSe". In this publication, we investigated the reactivity of Ge, As and Se precursors in the Atomic Layer Deposition of GeAsSe thin films. The reactivity was assessed through binary gas-phase reaction energies, calculated using Density Functional Theory at 0 Kelvin. This dataset provides all molecular data and reaction energies, in JSON format, used in the publication. In addition, the dataset contains a Python script for visualizing a selected reaction.