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oai:data.mendeley.com/s3g5z29h7c.1 2022-03-21T18:59:30Z

Oyarzún, Andrea Ground- and transition- state calculations for reactions of graphene with H2O and CO2: armchair sites Mendeley Data Optimization and frequencies ab initio calculations obtained with Gaussian 16. 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. Thermodynamics Ab Initio Calculation Density Functional Theory Adsorption Kinetics Gasification Reaction Mechanism Kinetics Gaussian Moya, Iván Gottschalk, Catalina Dataset doi:10.17632/s3g5z29h7c.1 oai:data.mendeley.com/s3g5z29h7c.1 Creative Commons Attribution 4.0 International http://creativecommons.org/licenses/by/4.0 https://data.mendeley.com/datasets/s3g5z29h7c 2022-03-21T18:59:30Z