Benzene Formation on Interstellar Dust Grain Analogues via Single-Atom Fe Catalysis
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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 packages. Vibrational calculations with all the frequencies. Inputs and outputs for the benchmark study.
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Zenodo创建时间：
2026-06-22
