Dataset for: "Atomic level termination for passivation and functionalisation of silicon surfaces" by Nicholas E. Grant, Alex I. Pointon, Richard Jefferies, Daniel Hiller, Yisong Han, Richard Beanland, Marc Walker, John D. Murphy Accepted for publication in Nanoscale on 10th July 2020. DOI: 10.1039/d0nr03860a The dataset (a single file in XLSX format) contains the data behind the figures in the paper. Captions to the figures are given in the paper. Abbreviations, variables and methods used are defined in the paper. Please address any queries to john.d.murphy@warwick.ac.uk or nicholas.e.grant@warwick.ac.uk.