Accurate B3LYP and MP2 theoretical calculations, with the 6-311+G(3df,2p) basis set, have been performed on different complexes, between hydrogen peroxide (HP) and NO⁺ (1), CN^- (2-4), HCN (5-8), HNC (9-12) and CO (13 and 14). According to the binding energy obtained, the charged complexes (1-14) have large binding-energy values, yielding only cyclic stationary points. However, the neutral complexes (5-14) showed medium to small binding-energy values with linear and cyclic arrangements, the cyclic structures being transition states and the linear complexes minima, on their corresponding PESs. The atoms-in-molecules theory (AIM) was used to characterize the intermolecular interactions, ranging from electrostatic interactions for the HP···NO⁺ complex (1) to different types of hydrogen bonding for 2 to 14. For all the structures, the binding energy was corrected for the BSSE by the counterpoise (CP) method. Moreover, calculations were performed also on the BSSE-corrected PESs