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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

QCISD(T)/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -341.6987776     -342.0566128     0.3578352     0.0000000 342.0566128
cm-1   2822.0     2800.2     21.8      
eV -9298.097 0.350 -9297.747 -9307.834 0.347 -9307.487 9.737 0.003 9.740 0.000 9307.834
A scaling factor of 0.9486 was used for the vibrational zero-point energy (VZPE).