The record contains the input and output files for the calculations
that support the results presented in the manuscript
On-Surface Activation of Benzylic C-H Bonds for the Synthesis of Pentagon-Fused Graphene Nanoribbons by:
Xiushang Xu, Marco Di Giovannantonio, José I. Urgel, Carlo A. Pignedoli, Pascal Ruffieux, Klaus Müllen, Roman Fasel, Akimitsu Narita
Accepted for publication on the journal Nano Research.
The file calculations.aiida contains all calculations in form of AiiDA (https://www.aiida.net/) nodes.