README.md

SI-XYZ

A collection of xyz molecular structures from the CompChem literature. XYZ files are extracted from pdf supporting informations.

Papers

Key	OA	Title / Source
akbarali2020	x	Computational studies on the gas phase reaction of methylenimine (CH2NH) with water molecules
mccaslin2022		Effects of Microhydration on the Mechanisms of Hydrolysis and Cl− Substitution in Reactions of N2O5 and Seawater
moloto2022	x	Palladium-Catalyzed Activation of Carbon–Halogen Bonds: Electrostatics-Controlled Reactivity
zeffiro2016		Formation of Hexamethylenetetramine (HMT) from HCHO and NH3 – Relevance to Prebiotic Chemistry and B3LYP Consideration