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Supplemental Information

Single-point energies computed with different basis sets, ZPVE, -D3 corrections, etc

DOI: 10.7287/peerj.preprints.1989v2/supp-1

Geometries of all intermediates, in .xyz

These geometries may be visualized with most common molecular viewers (Molden, ChemCraft, YASARA, Mercury, etc.)

DOI: 10.7287/peerj.preprints.1989v2/supp-2

Löwdin charges on the different moieties of each intermediate in every mechanism studied

DOI: 10.7287/peerj.preprints.1989v2/supp-3

Spins on the different moieties of each intermediate in every mechanism studied

DOI: 10.7287/peerj.preprints.1989v2/supp-4

Relevant distances between substrate and the iron-oxo portion of compount I

DOI: 10.7287/peerj.preprints.1989v2/supp-5

Additional Information

Competing Interests

The author is an Academic Editor at PeerJ.

Author Contributions

Pedro J Silva conceived and designed the experiments, performed the experiments, analyzed the data, wrote the paper, prepared figures and/or tables.

Data Deposition

The following information was supplied regarding data availability:

Input and output files have been deposited in Figshare (


The author received no funding for this work. Computations were performed using resources acquired for a previous project (PTDC/QUI-QUI/111288/2009) financed by FEDER through Programa Operacional Factores de Competitividade – COMPETE and by Portuguese Funds through FCT – Fundação para a Ciência e a Tecnologia.

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