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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

B2PLYP/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.6242229     -138.9427055     0.3184826     0.0000000 138.9427055
cm-1   6029.6     5554.0     475.5      
eV -3772.157 0.748 -3771.409 -3780.823 0.689 -3780.135 8.666 0.059 8.725 0.000 3780.823
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).