. Electronic properties and descriptors of reactivity for CL-20 derivatives and their dimers. HOMO energy εH (eV), LUMO energy εL (eV), HOMO-LUMO gap Δ = εH – εL (eV), chemical potential μ = (εH+ εL)/2 (eV), chemical hardness η = Δ/2 (eV) and softness S = 1/(2η) (eV–1) as well as electrophilicity ω = μ2/(2η) are presented for every compound (see Ref. \cite{Gimaldinova_2018} and references wherein for the information about chemical descriptors). Values are calculated using the 6-311G++(2d,2p) basis set, whereas values in parenthesis are calculated using the smaller 6-311G(d,p) basis set. .