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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

CCD/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -341.6295242     -341.9762561     0.3467319     0.0000000 341.9762561
cm-1   2902.1     2858.2     43.9      
eV -9296.212 0.360 -9295.852 -9305.647 0.354 -9305.293 9.435 0.005 9.440 0.000 9305.647
A scaling factor of 0.9376 was used for the vibrational zero-point energy (VZPE).