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

DOI: 10.1002/smll.201902081

PreviewTitleAuthor(s)ProgramMethod(s)Basis SetEnergySolv.Vibr.
thumbnail.jpegH2Mates Torres, EricGaussian; 09; ES64L-G09RevE.01RwB97XD6-31g(d,p)-1.17238365019; Eh
thumbnail.jpegH2OMates Torres, EricGaussian; 09; ES64L-G09RevE.01RwB97XD6-31+g(d,p); 6-31g(d,p)-76.4231761204; Eh
thumbnail.jpegGrapheneMates Torres, EricGaussian; 09; ES64L-G09RevE.01RwB97XD6-31g(d,p)-1839.59583044; Eh
thumbnail.jpegP12_P109_charge0_mult1Mates Torres, EricGaussian; 09; ES64L-G09RevE.01RwB97XD6-31g(d,p); 6-31+g(d,p)-1871.67037175; Eh
thumbnail.jpegP12_P109_charge0_mult3Mates Torres, EricGaussian; 09; ES64L-G09RevE.01UwB97XD6-31g(d,p); 6-31+g(d,p)-1871.66561262; Eh
thumbnail.jpegP12_P109_charge0_mult5Mates Torres, EricGaussian; 09; ES64L-G09RevE.01UwB97XD6-31g(d,p); 6-31+g(d,p)-1871.57920601; Eh
thumbnail.jpegP12_P109_charge1_mult2Mates Torres, EricGaussian; 09; ES64L-G09RevE.01UwB97XD6-31g(d,p); 6-31+g(d,p)-1871.51334257; Eh
thumbnail.jpegP41_P710_charge0_mult1Mates Torres, EricGaussian; 09; ES64L-G09RevE.01RwB97XD6-31g(d,p); 6-31+g(d,p)-1871.67656751; Eh
thumbnail.jpegP41_P710_charge0_mult3Mates Torres, EricGaussian; 09; ES64L-G09RevE.01UwB97XD6-31g(d,p); 6-31+g(d,p)-1871.66614166; Eh
thumbnail.jpegP41_P710_charge0_mult5Mates Torres, EricGaussian; 09; ES64L-G09RevE.01UwB97XD6-31g(d,p); 6-31+g(d,p)-1871.58168402; Eh
thumbnail.jpegP41_P710_charge1_mult2Mates Torres, EricGaussian; 09; ES64L-G09RevE.01UwB97XD6-31g(d,p); 6-31+g(d,p)-1871.50360607; Eh
thumbnail.jpegG32_G89_charge0_mult1Mates Torres, EricGaussian; 09; ES64L-G09RevE.01RwB97XD6-31g(d,p); 6-31+g(d,p)-1872.81500513; Eh
thumbnail.jpegG32_G89_charge0_mult3Mates Torres, EricGaussian; 09; ES64L-G09RevE.01UwB97XD6-31g(d,p); 6-31+g(d,p)-1872.77298417; Eh
thumbnail.jpegG32_G89_charge1_mult2Mates Torres, EricGaussian; 09; ES64L-G09RevE.01UwB97XD6-31g(d,p); 6-31+g(d,p)-1872.68726082; Eh
thumbnail.jpegG32_G89_charge1_mult4Mates Torres, EricGaussian; 09; ES64L-G09RevE.01UwB97XD6-31g(d,p); 6-31+g(d,p)-1872.63661995; Eh
thumbnail.jpegG32_P109_charge0_mult2Mates Torres, EricGaussian; 09; ES64L-G09RevE.01UwB97XD6-31g(d,p); 6-31+g(d,p)-1872.24662319; Eh
thumbnail.jpegG32_P109_charge0_mult4Mates Torres, EricGaussian; 09; ES64L-G09RevE.01UwB97XD6-31g(d,p); 6-31+g(d,p)-1872.20327501; Eh
thumbnail.jpegG32_P109_charge1_mult1Mates Torres, EricGaussian; 09; ES64L-G09RevE.01RwB97XD6-31g(d,p); 6-31+g(d,p)-1872.10829688; Eh
thumbnail.jpegG32_P109_charge1_mult3Mates Torres, EricGaussian; 09; ES64L-G09RevE.01UwB97XD6-31g(d,p); 6-31+g(d,p)-1872.10134562; Eh
thumbnail.jpegG32_P109_OH104Mates Torres, EricGaussian; 09; ES64L-G09RevE.01UwB97XD6-31g(d,p); 6-31+g(d,p)-1947.88924185; Eh
Collection's Items (Sorted by in order): 1 to 20 of 170
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