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" 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.