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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

MP2=FULL/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -341.6148332     -341.9646124     0.3497792     0.0000000 341.9646124
cm-1   2959.3     2912.6     46.7      
eV -9295.812 0.367 -9295.445 -9305.330 0.361 -9304.969 9.518 0.006 9.524 0.000 9305.330
A scaling factor of 0.9344 was used for the vibrational zero-point energy (VZPE).