Binding Energies of Interstellar Complex Organic Molecules on Water Ice Surfaces: A Quantum Chemical Investigation
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This dataset contains the atomic coordinates (in XYZ format) of HF-3c optimized structures of interstellar complex organic molecules (iCOMs) adsorbed on the surfaces of two types of periodic water ice surfaces: proton-ordered crystalline water surface (CWS) and amorphous solid water (ASW). The structures were optimized using the CRYSTAL17 computational code.
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Zenodo创建时间：
2025-07-17
