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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 -341.6308875     -341.9774309     0.3465435     0.0000000 341.9774309
cm-1   2900.8     2853.5     47.3      
eV -9296.249 0.360 -9295.890 -9305.679 0.354 -9305.325 9.430 0.006 9.436 0.000 9305.679
A scaling factor of 0.9414 was used for the vibrational zero-point energy (VZPE).