Dataset

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 first capital letter identifies the reactant PAH, followed by S for species or TS for transition states. The number identifies how far along the reaction pathway the molecule is, and the final lower case letter identifies which reaction pathway the molecule belongs to.

The log files are the results of Density Functional Theory calculations performed using Gaussian 16 (https://gaussian.com/). They can be opened with any standard text editor. The computed geometry and frequencies of the molecule may be viewed using most standard molecular editors, for example Avogadro (https://avogadro.cc)