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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

MP3=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 -341.6160147     -341.9636133     0.3475986     0.0000000 341.9636133
cm-1   2901.3     2844.9     56.5      
eV -9295.845 0.360 -9295.485 -9305.303 0.353 -9304.950 9.459 0.007 9.466 0.000 9305.303
A scaling factor of 0.9383 was used for the vibrational zero-point energy (VZPE).