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.
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 available | 3 Jun 2019 |
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Publisher | University of Strathclyde |
Date of data production | 1 Jun 2015 - 31 May 2019 |