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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

QCISD(T)/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -341.6157507     -341.9616189     0.3458682     0.0000000 341.9616189
cm-1   2906.3     2837.2     69.1      
eV -9295.837 0.360 -9295.477 -9305.249 0.352 -9304.897 9.412 0.009 9.420 0.000 9305.249
A scaling factor of 0.9593 was used for the vibrational zero-point energy (VZPE).