These derivatives were chosen because they demonstrate the highest heats of decomposition reactions, detonation velocities, and temperatures among all the other compounds.\cite{Tan_2014} Corresponding dimers are constructed using the methylene molecular bridges because methylene provides stronger binding than the other possible bridges.\cite{Degtyarenko_2014} Ground state geometries are optimized in the frame of density functional theory with the Becke’s three-parameter functional B3LYP.\cite{Lee_1988,Becke_1993} Two electron basis sets 6-311G(d,p)\cite{Krishnan_1980} and 6-311G++(2d,2p)\cite{Feller_1996,Schuchardt_2007} are used. Both of them result in almost the same energies, geometries, and frontier electronic orbitals. Thus, we use the smaller basis 6-311G(d,p) during the molecular dynamics run, hessian calculations, transition state search, and optical spectra computing. Terachem software\cite{Titov_2012,Ufimtsev_2009,Ka_stner_2009,Goumans_2009} which provides the high-performance quantum chemical algorithms on graphical processors is used for most calculations. GAMESS program package\cite{Schmidt_1993} is also applied for the local search of transition states and their validations.