The ground state structure and vibrational frequencies of H8TPyP6+ were calculated using density functional theory (DFT) at the B3LYP/6-31G* level.

 
  • 采用密度泛函理論(DFT)方法在B3LYP/6-31G*水平上優(yōu)化H8TPyP6-的基態(tài)幾何結構并計算了振動(dòng)光譜。
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