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

Figshare2022-10-25 更新2026-04-28 收录

下载链接：

https://figshare.com/articles/dataset/Systematic_Comparison_of_Experimental_Crystallographic_Geometries_and_Gas-Phase_Computed_Conformers_for_Torsion_Preferences/21395061

下载链接

链接失效反馈

官方服务：

资源简介：

Raw datafiles for "Systematic Comparison of Experimental Crystallographic Geometries and Gas-Phase Computed Conformers for Torsion Preferences" Includes subsets from: - ZINC - Platinum - Crystallographic Open Database (COD) - Pitt Quantum Repository - PubChemQC 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.

创建时间：

2022-10-25