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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

MP2/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -341.5864602     -341.9353114     0.3488512     -341.5864267 0.3488847
cm-1   2972.5     2904.4     68.1      
eV -9295.040 0.369 -9294.672 -9304.533 0.360 -9304.173 9.493 0.008 9.501 -9295.039 9.494
A scaling factor of 0.943 was used for the vibrational zero-point energy (VZPE).