Dataset supporting the University of Southampton PhD Thesis 'Applying ab initio and statistical methods to PEDOT with AlCl4- for enhanced theoretical understanding and energy storage applications'

Dataset supporting the PhD Thesis 'Applying ab initio and statistical methods to PEDOT with AlCl4- for enhanced theoretical understanding and energy storage applications'.

The dataset includes all extracted data from DFT and molecular dynamics outputs, but not the original output files as these are too large. Some documents presented as .doc files, some as .json files, .nw files, .gjf files and some as excel files.

This dataset contains:
-Input/configuration files for computational chemistry software (Gaussian and NWChem), either at B3LYP 6-31G* D3 or B3LYP 6-31+G* D3.
-Cluster Assisted Statistical Mechanics (CASM) folder structures for 4-, 6- and 12-PEDOT.
-Spreadsheets containing results and post-processing of results.
-For the 4-PEDOT, 6-PEDOT and 12-PEDOT statistical mechanics and cluster expansion investigations, the initial configurations are detailed in spreadsheet files stored within Configs_for_different_oligomer_lengths.zip.
-The input files for NWChem are provided for the 6- and 12-PEDOT systems, within 6_PEDOT_inputs.zip and 12_PEDOT_inputs.zip.
All spreadsheets related to the post processing of data into graphs are contained within Post-processing_spreadsheets.zip

The data is accessible via CC BY ND licence