Reactions of N and O containing species on a C(100):H 2x1 reconstructed diamond surface

Paul May, Hao Liu, Michael Ashfold, Magdalena Ulmeanu, Colin Western & Benjamin Truscott
Cartesian coordinates and calculated energies for all species involved in the QM calculations of Figures 2, 6 and 8, and a sample structure for the full QM/MM system in Tinker MM format.
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