Research data for "Ketene as a Gas Phase Intermediate in Acetic Acid Ketonization on TiO2"

This repository supports the paper "Ketene as a Gas Phase Intermediate in Acetic Acid Ketonization on TiO2". The following files are provided: `data.xlsx` contains all data reported in the manuscript and the supporting information. `cp2k.inp` contains the input parameters of the density functional theory calculation. `structures.zip` contains all intermediate and transition state structures for reaction energies and barriers.