Data for: "Searching for Mechanistic Truths in Complex Reaction Pathways"

Dataset

Description

Thesis supplementary Data.

DFT XYZ Files for each chapter of the thesis. XYZ files are plain text documents which contain the number of atoms, electronic energy and xyz coordinates of the optimised geometry of a system. These files can be opened in any text editor to view the contents, or alternatively can be converted to an input file for any quantum chemical software package.
Date made available3 Jun 2019
PublisherUniversity of Strathclyde
Date of data production1 Jun 2015 - 31 May 2019

Cite this

Young, A. (Creator), Tuttle, C. (Supervisor). (3 Jun 2019). Data for: "Searching for Mechanistic Truths in Complex Reaction Pathways" . University of Strathclyde. Chapter_7_The_Curious_Case_of_Potassium(.zip), Chapter_6_Reduction_of_Benzophenone_by_KOtBu(.zip), Chapter_5_Stoltz_Grubbs_Reducing_System(.zip), Chapter_4_Bad_Leaving_Groups(.zip). 10.15129/5b238091-c903-4506-9d62-7557a1db5cf8