Optimized calcium carbonate clusters at HF/6-31G* level of theory
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https://figshare.com/articles/dataset/Optimized_calcium_carbonate_clusters_at_HF_6_31G_level_of_theoy/799813
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These files contain the structures of the dimers, trimers, tetramers, pentamers, hexamers and heptamers of CaCO3 that we could identify as energy minima at the HF/6-31G* level of theory. Please cite the original paper http://www.springerlink.com/content/5q433p2575x12025/abstract/
创建时间：
2018-09-26
