Abstract
Recently density function theory attained great prominence in quantum chemistry research. Calculation of quantum mechanical parameters viz. energies of binding orbitals, heat of formation, total energy, electronic energy, core-core repulsion etc. have been done with the help of density function theory using CAChe software for the complex 1,1ʹ bis (thiocyanatomercurio) ferrocene. Bonding orbital energies and core-core repulsion values indicate the comparative stability of the complexes.
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