The B3LYP and MP2 theoretical levels, with the 6-311+G(3df,2p) basis set, have been used to characterize different vdW complexes, between hydrogen peroxide (HP) and nitrogen ( 4, 8 and 12), helium ( 1, 5 and 9), neon ( 2, 6 and 10) and argon ( 3, 7 and 11). Additional MP4 and CCSD(T) calculations were also performed to test the validity of the MP2 results, for the HP⋯He structures. Cyclic TSs and linear or cyclic minima were found on their corresponding PESs. The atoms-in-molecules theory (AIM) was also used to analyze the intermolecular interactions and the possible cyclic or linear nature for all the complexes. In addition, the binding energy (Δ E b) was corrected for the BSSE by the counterpoise (CP) method. Moreover, calculations were performed also on the BSSE-corrected PESs. The MP2 results yielded very weak BSSE corrected Δ E b (−0.1 to −6.4 kJ mol −1 range). However, the B3LYP method gave positive Δ E b values for some complexes, resulting in an incorrect energy description. Structural differences were also found on their corresponding BSSE-corrected PESs compared to the uncorrected ones.