Research Data Supporting "Theoretical study of the TiCl4=TiCl3+Cl reaction"

The data come from the simulations performed in the paper. They are divided into four folders: 1) Folder: Quantum-Data A) Subfolder: 2Dplot - Contains energies obtained in Molpro2012 for different positions of the TiCl3 and Cl fragments. This was used to create the 2D contour plot. B) Subfolder: Geoms-Freqs-Energies - Contains input/output files from the Gaussian09 software giving all the information about the species geometries, frequencies and energies. - Contains input/output files from the Molpro2012 software giving all the information about the species improved energies. C) Subfolder: SOC - Contains input/output files from the Molpro2012 software giving spin-orbit-coupling energies for the selected points along the minimum energy pathway. 2) Folder: Gorin-Model - Contains input/output files needed to reproduce all the Gorin Model simulations 3) Folder: VRC-TST - Contains input/output files needed to reproduce VRC-TST calculations 4) Folder: ME - Contains input/output files needed to reproduce Master Equation calculations including the sensitivity analysis as stated in the paper. Readme.txt - Contains detailed description of all the data.