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使用从头算Hartree-Fock和密度泛函B3LYP方法计算了单质子化卟吩（PH+3）的构型．用HF方法只能得到C1对称性的构型．当考虑相关后，用密度泛函B3LYP方法在3－21G，3－21G（p），6－31G三个基组水平得到了具有C3对称性的结构，推测这种结构是合理的．
The protonated proton (PH + 3) configuration was calculated using ab initio Hartree-Fock and density functional B3LYP methods. Only the C1 symmetry configuration can be obtained with the HF method. When the correlation is considered, a structure with C3 symmetry is obtained by density functional B3LYP method at three basic sets of 3-21G, 3-21G (p) and 6-31G. It is reasonable to assume that this structure is reasonable.