Dataset for: The Impact of Pyrazine Derivatives on the Structure and Luminescence of Zn(II)/Cd(II) Tri-Tert-Butoxysilanethiolate Complexes. A Combined Spectroscopic and Computational Study

This data set contains computational data supporting the article: "The Impact of Pyrazine Derivatives on the Structure and Luminescence of Zn(II)/Cd(II) Tri-Tert-Butoxysilanethiolate Complexes. A Combined Spectroscopic and Computational Study". The data contains cartesian coordinates of atoms for all the optimized geometries of compounds 1-4 in the .xyz file format. Optimization was performed with Gaussian2016, by DFT calculations using M11-L functional and def2-SVP basis set. Acknowledgements Computations were carried out using the computers of Centre of Informatics Tricity Academic Supercomputer & Network.