Gaussian Log files for "Reactivity of Polycyclic Aromatic Hydrocarbon Soot Precursors: Kinetics and Equilibria"

This dataset consists of a ZIP folder containing the Gaussian 16 .log files generated for the publication "A density functional theory study on the kinetics of seven-member ring formation in polyaromatic hydrocarbons". Each .log file contains the result of a geometry optimization performed using Gaussian 16 (Gaussian.com) on the molecules and transition states studied in the manuscript. The input required to perform each calculation is found at the beginning of each log file, with the methodology described fully in the manuscript. The name of each .log file follows the nomenclature in the manuscript. The .log files separated into folders corresponding to the different categories of molecules studied.