Systematic Comparison of Experimental Crystallographic Geometries and Gas-Phase Computed Conformers for Torsion Preferences

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.

《针对扭转偏好的实验晶体学几何与气相计算构象的系统性对比》的原始数据文件<br>包含以下子集：- ZINC - Platinum - 晶体学开放数据库（Crystallographic Open Database, COD） - 匹兹堡量子知识库（Pitt Quantum Repository） - PubChemQC<br>所有案例中，XYZ文件（XYZ file）均代表通过CREST/GFN2计算得到的最低能气相构象，部分文件附带关联的SDF文件（SDF file）与Mol文件（Mol file），其原子排序与键合方式有时存在差异。