Subject	Chemistry
Specific subject area	Catalytic Computational Chemistry
Type of data	Table
	Graph
	Figure
How data were acquired	Calculations: •electronic structure in DFT frames (M06-L exchange correlation functional, Stuttgart ‘97 Relativistic Small Core effective potential and cc-pVDZ basis sets), starting by tentative Cartesian coordinates; •linear algebra applications, using the energetic information obtained by the calculations above to outline kinetic data.
	Hardware: •dedicated Linux computer cluster, assembled by x86 (Xeon and Opteron) and IA64 processors, characterized by about 3 TB RAM, more than 24 TB Total-Storage and with a Computation Power larger than 13 Tflop/s.
	Software: •Gaussian 09 suite of programs, Revision D.01 by Gaussian Inc. Wallingford CT 2009, for the electronic structure calculations; •Computer Algebra System Maxima, version 5.45.0, for the application of the Simplified Christiansen Method (SCM).
Data format	Raw
	Analyzed
Parameters for data collection	The Molden open source graphical molecular editor, version 5.8, was used to build the input geometries for the electronic structure calculations and to analyze the output geometries and vibrational normal modes.
Description of data collection	DFT optimized geometries and vibrational zero-point corrected electronic energies were obtained by Gaussian 09 suite of programs, employing the High Performance Computing dedicated resources of the Palermo Computational Chemistry Center (CCCP) group, allocated at the Dipartimento di Fisica e Chimica “Emilio Segrè” dell’Università di Palermo (DiFC-UNIPA).
Data source location	Institution:
	DiFC-UNIPA
	City/Region:
	Palermo/Sicily
	Country:
	Italy
Data accessibility	Data are included with the article and, as supplementary material (optimized Cartesian xyz-coordinate structures and the related absolute ZPVE/$E_h$ values), in a separated file.
Related research article	L. Gueci, F. Ferrante, A. Prestianni, F. Arena, D. Duca, Benzyl alcohol to benzaldehyde oxidation on MnO${}_{\mathrm{x}}$ clusters: unraveling atomistic features, Molecular Catalysis 513 (2021) 111735. https://doi.org/10.1016/j.mcat.2021.111735