molecular 3D structures for the ChemGPS and Pesticides data set
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https://figshare.com/articles/dataset/molecular_3D_structures_for_the_ChemGPS_and_Pesticides_data_set/14709771
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These two files contain 3D structures for the molecules in the ChemGPS and Pesticides data set. Two different protonation states were optimized with DFT (BP86/def2-TZVP): neutral state and predominating protonation state at pH 7.
创建时间：
2021-10-29
