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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

B2PLYP=FULLultrafine/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.6764387     -138.9989463     0.3225076     0.0000000 138.9989463
cm-1   6015.7     5506.7     509.0      
eV -3773.578 0.746 -3772.832 -3782.354 0.683 -3781.671 8.776 0.063 8.839 0.000 3782.354
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).