Optimized calcium carbonate clusters at HF/6-31G* level of theory
收藏Figshare2018-09-26 更新2026-04-08 收录
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https://figshare.com/articles/dataset/Optimized_calcium_carbonate_clusters_at_HF_6_31G_level_of_theoy/799813/2
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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/
本数据集文件收录了我们在HF/6-31G*理论级别下确定为能量极小值的碳酸钙（CaCO₃）二聚体、三聚体、四聚体、五聚体、六聚体与七聚体的结构。请引用原文：http://www.springerlink.com/content/5q433p2575x12025/abstract/
创建时间：
2018-09-26
