Raw Computational Data to "Comparative Study on the Catalytic Activity of Molecular [Co(III)4O4] Heterocubanes in Alcohol Oxidation Reactions in Solution"

This data is a supplement to the publication entitled "Comparative Study on the Catalytic Activity of Molecular [Co4(III)O4] Heterocubanes in Alcohol Oxidation Reactions in Solution" published in ACS Catalysis (DOI: 10.1021/acscatal.5c07998). It contains the input and output files from the quantum chemical calculations using TURBOMOLE (version 7.9), particularly the optimized structures (as '.xyz' files) and corresponding DFT energies (as '.energy' files). Additional information on the file structure is given in the README file.