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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

B3LYP/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7767549     -139.1079683     0.3312134     0.0000000 139.1079683
cm-1   5739.3     5231.1     508.2      
eV -3776.308 0.712 -3775.596 -3785.320 0.649 -3784.672 9.013 0.063 9.076 0.000 3785.320
A scaling factor of 0.9663 was used for the vibrational zero-point energy (VZPE).