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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

B3LYP/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -340.4955765     -340.8609602     0.3653837     0.0000000 340.8609602
cm-1   2905.0     2862.3     42.7      
eV -9265.356 0.360 -9264.996 -9275.298 0.355 -9274.944 9.943 0.005 9.948 0.000 9275.298
A scaling factor of 0.962 was used for the vibrational zero-point energy (VZPE).