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a Density of states and b infrared Spectra of RDX comparing Gen 9 NNRF with four parameterizations of ReaxFF. Similarities between ReaxFF-2014 and ReaxFF-2018 are much closer to NNRF, as compared to ReaxFF-lg and ReaxFF-iw. a,bExperimental FTIR data from refs. 52 and 53.