Abstract
The reaction between a metal cluster Al13− and an inorganic molecule HI involves charge transfer and density functional calculations has deficiency to estimate the activation barrier due to the self-interaction error. Coupled-cluster calculation with single and double excitation (CCSD) based on spin-unrestricted Hartree-Fock wavefunction can improve the calculated barrier and the choice of basis set is important for the calculation. Energy difference can be as large as 4.9 kcal mol−1 for the reaction by using aug-cc-pvdz and 6-31++G** basis sets respectively.
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