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Supplemental Information

Complete energies and of all intermediates

DOI: 10.7287/peerj.preprints.302v2/supp-1

Complete energies and of all intermediates in the presence of separately-optimized Fe-S cluster

DOI: 10.7287/peerj.preprints.302v2/supp-2

Energies of smaller models in the presence of additional active-site aminoacids

DOI: 10.7287/peerj.preprints.302v2/supp-3

Energies of separately-optimized intermediates and Fe-S clusters in the presence of extra electrons, needed to compute reorganization energies according to Marcus' formalism

DOI: 10.7287/peerj.preprints.302v2/supp-4

Geometries of every molecule analyzied in the paper, in .xyz format. Most molecular visualization software (Chemcraft, YASARA,etc.) will open it effortlessly

DOI: 10.7287/peerj.preprints.302v2/supp-5

Additional Information

Competing Interests

The authors state that they have no competing interests.

Author Contributions

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

Grant Disclosures

The following grant information was disclosed by the authors:

Research at REQUIMTE is supported by Fundação para a Ciência e a Tecnologia through grant no. PEst-C/EQB/LA0006/2011. This work has been financed by FEDER through Programa Operacional Factores de Competitividade – COMPETE and by Portuguese Funds through FCT – Fundação para a Ciência e a Tecnologia under project PTDC/QUI-QUI/111288/2009

Data Deposition

The following information was supplied regarding the deposition of related data:

Output files will be deposited in FigShare

Funding

Research at REQUIMTE is supported by Fundação para a Ciência e a Tecnologia through grant no. PEst-C/EQB/LA0006/2011. This work has been financed by FEDER through Programa Operacional Factores de Competitividade – COMPETE and by Portuguese Funds through FCT – Fundação para a Ciência e a Tecnologia under project PTDC/QUI-QUI/111288/2009 The funders had no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript.


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