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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

MP2=FULL/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.5053077     -138.8261357     0.3208280     0.0000000 138.8261357
cm-1   5816.3     5353.6     462.7      
eV -3768.921 0.721 -3768.200 -3777.651 0.664 -3776.988 8.730 0.057 8.788 0.000 3777.651
A scaling factor of 0.9527 was used for the vibrational zero-point energy (VZPE).