Kinetic data for manuscript describing the AutoTST algorithm for automated Transition State Theory calculations of chemical reaction rates.

isoButanolModel.tgz contains the kinetic model for isobutanol from http://dx.doi.org/10.1016/j.combustflame.2011.12.017  with the chemical structures of the species identified, and a script used to parse the model, categorize reactions, and attempt transition state searches.

CanThermInputOutput.tgz contains files for 781 reactions in the above mechanism belonging to the reaction families Hydrogen Abstraction, Intramolecular Hydrogen Migration, and Radical Addition to a Multiple Bond, and the 282 species they involve. For each is provided the Gaussian '09 log file (which includes the input file) for the species or transition state calculation with M062X/MG3S, and input files for CanTherm package to process these log files and calculate the reaction kinetics. Also provided, in the form of a README file, is a shell script which will install the necessary software and run all the calculations, reproducing the output files (which are also included).