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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

MP3/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.3947504     -138.7066425     0.3118921     0.0000000 138.7066425
cm-1   5716.6     5295.4     421.2      
eV -3765.913 0.709 -3765.204 -3774.400 0.657 -3773.743 8.487 0.052 8.539 0.000 3774.400
A scaling factor of 0.9305 was used for the vibrational zero-point energy (VZPE).