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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

MP4/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.4835079     -138.7988324     0.3153246     0.0000000 138.7988324
cm-1   5793.7     5351.5     442.2      
eV -3768.328 0.718 -3767.610 -3776.908 0.664 -3776.245 8.580 0.055 8.635 0.000 3776.908
A scaling factor of 0.9697 was used for the vibrational zero-point energy (VZPE).