Systematic Comparison of Experimental Crystallographic Geometries and Gas-Phase Computed Conformers for Torsion Preferences
收藏DataCite Commons2022-10-25 更新2024-07-29 收录
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https://figshare.com/articles/dataset/Systematic_Comparison_of_Experimental_Crystallographic_Geometries_and_Gas-Phase_Computed_Conformers_for_Torsion_Preferences/21395061
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资源简介：
Raw datafiles for "Systematic Comparison of Experimental Crystallographic Geometries and Gas-Phase Computed Conformers for Torsion Preferences" <br> Includes subsets from: - ZINC - Platinum - Crystallographic Open Database (COD) - Pitt Quantum Repository - PubChemQC <br> In all cases, the XYZ file represents the lowest-energy gas-phase conformer computed by CREST / GFN2, sometimes with an associated SDF / Mol file - sometimes with different atom ordering and bonding.
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figshare
创建时间：
2022-10-25
