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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

B97D3/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -342.1281943     -342.4903703     0.3621760     0.0000000 342.4903703
cm-1   2905.5     2840.5     65.0      
eV -9309.782 0.360 -9309.421 -9319.637 0.352 -9319.285 9.855 0.008 9.863 0.000 9319.637
A scaling factor of 0.9804 was used for the vibrational zero-point energy (VZPE).