Single-atom catalysis in space: Computational exploration of Fischer–Tropsch reactions in astrophysical environments
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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. Inputs and outputs for the benchmark study performed with the Gaussian16 package.
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Zenodo创建时间：
2023-09-26
