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

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.