Optimized initial goemetries for the article "When Carbon Monoxide goes "Upside Down": Vibrational Signatures of CO at NaCl(100) from Ab Initio Molecular Dynamics"
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This contains optimized PBE+D2 geometries used as starting structures for AIMD simulations and results reported in the paper "When Carbon Monoxide goes “Upside Down”: Vibrational Signatures of CO at NaCl(100) from Ab Initio Molecular Dynamics". The geometries are given in POSCAR format.
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Zenodo创建时间：
2024-12-10
