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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

QCISD/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.4742454     -138.7917722     0.3175268     0.0000000 138.7917722
cm-1   5725.9     5270.4     455.5      
eV -3768.076 0.710 -3767.366 -3776.716 0.653 -3776.063 8.640 0.056 8.697 0.000 3776.716
A scaling factor of 0.9541 was used for the vibrational zero-point energy (VZPE).