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

• 采用密度泛函理论(DFT)方法在B3LYP/6-31G*水平上优化H8TPyP6-的基态几何结构并计算了振动光谱。