Dataset ? Untangling Cooperative Effects of Pyridinic and Graphitic Nitrogen Sites at Metal-Free N-Doped Carbon Electrocatalysts for the Oxygen Reduction Reaction
Dataset of calculations for the article "Untangling Cooperative Effects of Pyridinic and Graphitic Nitrogen Sites at Metal-Free N-Doped Carbon Electrocatalysts for the Oxygen Reduction Reaction", DOI 10.1002/smll.201902081, published in Small in May 2019.
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Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-6-18
This dataset derived results are published in:
Manuscript title: Untangling Cooperative Effects of Pyridinic and Graphitic Nitrogen Sites at Metal-Free N-Doped Carbon Electrocatalysts for the Oxygen Reduction Reaction
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Subject
Basis
- 170 6-31g(d,p)
- 168 6-31+g(d,p)
Stoichiometry
- 36 C46H18N2O2
- 32 C46H17N2O2
- 30 C46H19N2O2
- 17 C46H18N2O
- 16 C46H17N2O
- 16 C46H19N2O
- 9 C46H16N2
- 5 C46H17N2
- 5 C46H18N2
- 1 C48H18
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Program name
- 170 Gaussian
Calculation type
Institution