Quantum mechanical modeling of the on-grain formation of acetaldehyde on H2O:CO dirty ice surfaces
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This Supporting Material contains: Cartesian coordinates of HF-3c optimized minima and transition state for the reaction in gas phase, in .xyz format, computed using Gaussian16 code; Fractional coordinates of HF-3c optimized minima and trasition state structures for crystalline periodic models in .mol format, editable with MOLDRAW, computed using CRYSTAL17 computer code.
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2023-08-12
