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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

B3PW91/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -342.0851387     -342.4533921     0.3682533     0.0000000 342.4533921
cm-1   2901.9     2841.4     60.5      
eV -9308.610 0.360 -9308.250 -9318.631 0.352 -9318.278 10.021 0.008 10.028 0.000 9318.631
A scaling factor of 0.9567 was used for the vibrational zero-point energy (VZPE).