Research Data Supporting "Theoretical study of the TiCl4=TiCl3+Cl reaction"
Jasper, Ahren W.
University of Cambridge
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Nurkowski, D., Jasper, A. W., Akroyd, J., & Kraft, M. (2016). Research Data Supporting "Theoretical study of the TiCl4=TiCl3+Cl reaction" [Dataset]. https://doi.org/10.17863/CAM.4
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.
.gau, .log, .inp, .out, .dat, .tml, .txt All submitted files are the text files (just having different extensions due to the softwares used to generate them) and can be opened by any text editor.
TiCl4, VRC-TST, Master Equation, ab initio, Rate constant
Huntsman Pigments and Additives (Grant ID: RG61437)
EPSRC (Grant ID: EP/J500380/1)
National Research Foundation (NRF)
Prime Minister’s Office, Singapore under its Campus for Research Excellence and Technological Enterprise (CREATE) programme
U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences under Contract No. DE-AC04-94AL85000.
This record's DOI: https://doi.org/10.17863/CAM.4
Attribution 4.0 International
Licence URL: http://creativecommons.org/licenses/by/4.0/
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