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

Published: 21 March 2022| Version 1 | DOI: 10.17632/s3g5z29h7c.1
Andrea Oyarzún, Iván Moya, Catalina Gottschalk


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.


Steps to reproduce

The methodology used for calculating this files is described in the corresponding citing article. We basically used Gaussian 16 in combination with the B3LYP/6-311++g(d,p) model chemistry and basis set.


Universidad de Magallanes


Thermodynamics, Ab Initio Calculation, Density Functional Theory, Adsorption Kinetics, Gasification, Reaction Mechanism, Kinetics, Gaussian