Single-atom catalysis in space II: on the journey of ethanol and methane synthesis via Fischer-Tropsch chain growth

This supporting material contains: Cartesian coordinates of the PBE optimized minima and transition states for the reactions under study, in XYZ format. Inputs for the CP2K and Crystal17 packages. Vibrational calculations with all the frequencies. RRKM data. Note that this work is a continuation of the work entitled "Single-atom catalysis in space: Computational exploration of Fischer–Tropsch reactions in astrophysical environments". Therefore, some of the structures depicted in this work were already included here: https://zenodo.org/records/8380174