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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

MP2=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 -341.5970935     -341.9457891     0.3486956     0.0000000 341.9457891
cm-1   2969.0     2902.9     66.0      
eV -9295.330 0.368 -9294.962 -9304.818 0.360 -9304.458 9.488 0.008 9.497 0.000 9304.818
A scaling factor of 0.9422 was used for the vibrational zero-point energy (VZPE).