***Manganese complex properties, data underlying the bachelor thesis: Computational reconnaissance of the catalytic properties of manganese non-pincer complexes***
Author: Arne-Jan Vos
TU Delft, Faculty of Applied Sciences, Department of Chemical Engineering, Inorganic Systems Engineering
Contact information: a.n.j.vos@student.tudelft.nl
***General Introduction***
This dataset contains data collect during DFT computations on Manganese bidentate complexes, as part of Arne-Jan Vos’ BSc thesis project. 
It is being made public to act as supplementary data for publication.
The data was collected in the Inorganic Systems Engineering group of the Delft University of Technology – Faculty of applied sciences in 2020. 
****Purpose of the data****
The purpose of the calculations was to find various thermodynamic properties and look for correlations or links with known catalytic activity.
****Computational details****
All density functional theory (DFT) calculations were performed using the Gaussian16 C0.1 program.54 The hybrid exchange-correlation functional PBE055 was used in combination with the 6-311+G(d,p) basis set on all atoms for geometry optimization and vibrational analysis. Van der Waals interactions are accounted for by the dispersion-corrected DFT-D3 (BJ) method.56 The ultrafine grid was uniformly used.
****Description of the data****
The data describes various thermodynamic properties from complexes formed by the various bidentate ligands as described in the thesis.