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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

B2PLYP/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.6724187     -138.9961729     0.3237542     0.0000000 138.9961729
cm-1   5976.1     5472.3     503.8      
eV -3773.468 0.741 -3772.727 -3782.278 0.678 -3781.600 8.810 0.062 8.872 0.000 3782.278
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).