Meanwhile, with increasing the basis sets of Au, the energy gap of frontier molecular orbitals decreased, which can be observed clearly for the SDD and CEP-121G basis sets.

 
  • 隨著(zhù)Au基組的增大;前線(xiàn)分子軌道能級差減??;其中SDD和CEP-121G基組之間的變化更明顯.
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