Validation study of ReaxFF-optimized geometries in ruthenium compounds

Abstract

The present thesis, describes a validation study of ReaxFF-optimized geometries, through statistical tools (i) weighted root mean square of distances and (ii) interatomic distances having as reference 786 X-ray and 11 DFT ruthenium structures. The longest overestimations were found in Ru-N interactions, and bond lengths close to them.