ChemInform Abstract: Spectroscopic Studies of Conjugated Uracil Derivatives.

Abstract

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A Comparative Study of DFT/B3LYP/6-31 G(d,p), RM062X/6-31G8d,p), B3LYP/6-311++ G(d,p) and HSEH1PBE/6-31G(d,p) Methods Applied to Molecular Geometry and Electronic properties of Cs-C60 Cl6 Molecule

“…5. On the other hand, the lowest occupied and highest unoccupied molecular orbitals (LUMO and HOMO) are also called the frontier molecular orbitals (or FMOs) and are played an important role in chemical reaction [57,58].…”