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Data · dataset · 2022

Ground- and transition- state calculations for reactions of graphene with H2O and CO2: armchair sites

Listed in Teesside University Research Data Repository

Optimization and frequencies ab initio calculations obtained with Gaussian 16.

Description

The model chemistry and basis set used is B3LYP/6-311++g(d,p). This is part of the Supplementary Material for the article submitted to Carbon entitled: "Edge type effect in the gasification mechanism of graphene clusters with H2O and/or CO2: armchair vs. zigzag." Files are organized according to the figures of the mentioned article.

Information about calculation times has been removed from the files.

Links

Where it is published

Catalogue records · 1

Topics

From keywords
Density functional theory · Earth & Environmental Science
Provenance · 1 source records, 7 field assertions
SourceKeyLast seenRaw
Teesside University Research Data Repositoryoai:data.mendeley.com/s3g5z29h7c.114 h agoJSON v1
FieldAssertionExtractorEvidence
access_levelsource · researchdata tees ac ukconnector:researchdata_tees_ac_uk@1.0.0
concepts[field].local:field:earth-environmentalmapping · researchdata tees ac ukconnector:researchdata_tees_ac_uk@1.0.0
concepts[method].local:method:dftmapping · researchdata tees ac ukvocabulary-mapper@1.0.0keywords['Density Functional Theory']
descriptionsource · researchdata tees ac ukconnector:researchdata_tees_ac_uk@1.0.0/metadata/dc/description
licensesource · researchdata tees ac ukconnector:researchdata_tees_ac_uk@1.0.0/metadata/dc/rights
publication_datesource · researchdata tees ac ukconnector:researchdata_tees_ac_uk@1.0.0
titlesource · researchdata tees ac ukconnector:researchdata_tees_ac_uk@1.0.0/metadata/dc/title