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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

B97D3/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -342.1639080     -342.5273408     0.3634328     0.0000000 342.5273408
cm-1   2841.5     2823.5     18.0      
eV -9310.753 0.352 -9310.401 -9320.643 0.350 -9320.293 9.890 0.002 9.892 0.000 9320.643
A scaling factor of 0.9847 was used for the vibrational zero-point energy (VZPE).