This directory contains background data for the paper

Mark W. Kelly, Sarah C. Halliwell, W. Jeff Rodgers, Jason D. Pattle, Jeremy N. Harvey and Michael N. R. Ashfold, "Theoretical Investigations of the Reactions of N and O Containing Species on a C(100):H 2X1 Reconstructed Diamond Surface" J. Phys. Chem. A, 2017. DOI: 

supporting_information_16_N_additions_final.pdf lists Cartesian coordinates and calculated energies for all species involved in the QM calculations reported in Figures 2, 6 and 8. 

ts_4_5_fig_3.txyz  is a sample structure for the full QM/MM system, in Tinker MM format. (see https://dasher.wustl.edu/tinker/)