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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

CCD/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.4738783     -138.7904812     0.3166028     0.0000000 138.7904812
cm-1   5745.4     5300.5     444.8      
eV -3768.066 0.712 -3767.354 -3776.681 0.657 -3776.024 8.615 0.055 8.670 0.000 3776.681
A scaling factor of 0.9472 was used for the vibrational zero-point energy (VZPE).