Summary of the input crystallographic data and rough estimation of the computational resources required to complete DFT calculations for the 37,941 organic compounds from four experimental organic chemistry journals contained within the COD database.
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数据链接：
https://figshare.com/articles/dataset/Summary_of_the_input_crystallographic_data_and_rough_estimation_of_the_computational_resources_required_to_complete_DFT_calculations_for_the_37_941_organic_compounds_from_four_experimental_organic_chemistry_journals_contained_within_the_COD_database_/4637410数据链接链接失效反馈
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资源简介：
Core hours (c×h) are estimated based on the actual computational time of self-consistency calculations followed by density of states and band structure calculations on a single-core Intel Xeon 2.2 GHz assuming complexity of the DFT algorithm.
创建时间：
2017-02-10
