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Supplemental Information

Electronic energies, ZPVE, etc. used for the computation of auto-protolysis energies

DOI: 10.7287/peerj.preprints.27710v1/supp-1

Electronic energies, ZPVE, etc. used for the computation of activation energies and reaction energies

DOI: 10.7287/peerj.preprints.27710v1/supp-2

Coordinates of all molecules studied in this work

These files may be visualized with most visualization mackages (Mercury, Chemcraft, YASARA, etc.)

DOI: 10.7287/peerj.preprints.27710v1/supp-3

Additional Information

Competing Interests

Pedro J Silva is an Academic Editor and Section Editor for PeerJ.

Author Contributions

Pedro J Silva conceived and designed the experiments, performed the experiments, analyzed the data, prepared figures and/or tables, performed the computation work, approved the final draft.

Data Deposition

The following information was supplied regarding data availability:

Data is available at Figshare under the following DOIs




The author received no funding for this work, which was performed using computational resources acquired under 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. The FP-ENAS Research Unit further receives some support from additional Portuguese Funds through a grant from FCT–Fundação para a Ciência e a Tecnologia (UID/Multi/04546/2019). The funders had no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript.

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