1. Summary
This repository contains the key raw data from the computational-modelling studies described in the manuscript:

R. A. Al-Balushi, A. Haque, M. Jayapal, M. K. Al-Suti, J. Husband, M. S. Khan, J. M. Skelton, K. C. Molloy, and P. R. Raithby, “Impact of the Alkyne Substitution Pattern and Metalation on the Photoisomerization of Azobenzene-Based Platinum(II) Diynes and Polyynes”, Inorganic Chemistry 55, 10955 (2016), DOI: 10.1021/acs.inorgchem.6b01509

2. Overview and Available Data
The files in this repository provide the main data required to reproduce the computational modelling and analysis described in the above manuscript.
The dataset includes the results of calculations on four species, labelled 1b, 2b, M1 and M2 in the manuscript. Each have been modelled in cis and trans geometries, for a total of eight sets of calculations. The data on each compound is collected into a GZip-compressed TAR archive, which can can be unpacked using the tar utility on macOS and Linux, or the free PeaZip software on Windows (http://www.peazip.org/, accessed 18/11/2016).
Each archive contains the data outlined in the following subsections.

2.1 Optimised structures
	Optimised molecular structures are provided in the plain-text XYZ format.
These can be viewed and analysed with various free software programs (e.g. VESTA - http://jp-minerals.org/vesta/, accessed 21/11/2016). They are also readily imported into most quantum-chemical modelling software packages (e.g. NWChem; http://www.nwchem-sw.org/, accessed 21/11/2016).
There are four structures for each compound, obtained from optimisations without a continuum solvent (no suffix) and with a continuum solvents of CH2Cl2 (suffix “DCM”), toluene (suffix “Toluene”), and H2O (suffix “Water”).

2.2 Frequency calculations
	Output from the frequency calculations on the structures optimised without a solvent continuum are provided as two plain text comma-separated values (CSV)-format files.
	The file “Optimised - Mode List.csv” contains a list of calculated vibrational frequencies alongside the simulated infrared (IR) activity in various units. The file “Optimised - IR Spectrum (Res 1.00, FWHM 10.00).csv” contains a simulated IR spectrum with a resolution of 1 cm-1 and a nominal Lorentzian linewidth (full-width at half-maximum) of 10 cm-1.
	CSV files can be viewed in a text editor, or opened and plotted with spreadsheet software such as Microsoft Excel or LibreOffice Calc (https://www.libreoffice.org/, accessed 21/11/2016).

2.3 Time-Dependent Density-Functional Theory (TD-DFT) Calculations
	Output from the TD-DFT calculations on the structures optimised in a continuum of CH2Cl2 (DCM) are provided as three CSV-format files.
	The file “Optimised (DCM) - Electronic Excitation Levels.csv” contains a list of calculated singlet and triplet electronic transitions, with the irreducible representation, energy in various units and oscillator strengths where appropriate. The file “Optimised (DCM) - Absorption Spectrum (Res 0.0010, FWHM 0.3000).csv” contains a simulated absorption spectrum with a resolution of 0.001 eV and a nominal Gaussian linewidth of 0.3 eV. For convenience, the energy axis is also provided in units of wavenumbers (cm-1) and wavelength.
The third file, “Optimised (DCM) - Electronic Excitation Assignment.csv”, provides a breakdown of the most important orbital transitions involved in each excitation, based on their contribution to the sum of the squared coefficients. For brevity, the transitions listed include only those with > 10 % contribution to the sum, or as many transitions with lower weight as are required to account for > 80 % of the total.
	As for the output from the frequency calculations, the CSV files can be viewed in a text editor, or can be opened with spreadsheet software.