Ja. Dobado et Jm. Molina, AB-INITIO MOLECULAR-ORBITAL CALCULATION OF THE HYDROGEN-PEROXIDE DIMER - STUDY OF BASIS-SET SUPERPOSITION ERROR, Journal of physical chemistry, 97(29), 1993, pp. 7499-7504
A theoretical study of the hydrogen peroxide cyclic dimers is presente
d, analyzing the ab initio quantum-mechanical calculations at the corr
elated level using Hartree-Fock (HF), and second-order Moller-Plesset
theory (MP2). Correction for the basis set superposition error (BSSE)
was taken into account applying the counterpoise procedure. A wide ran
ge of basis sets (minimal, double zeta (DZ), triple zeta (TZ), and ext
ended 6-311(3d,2p) basis set) was employed for the minimum-energy conf
ormation obtained.