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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

QCISD/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -341.6137462     -341.9594529     0.3457068     0.0000000 341.9594529
cm-1   2900.0     2830.6     69.3      
eV -9295.783 0.360 -9295.423 -9305.190 0.351 -9304.839 9.407 0.009 9.416 0.000 9305.190
A scaling factor of 0.9523 was used for the vibrational zero-point energy (VZPE).