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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

HF/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 -138.1090396     -138.4137735     0.3047339     0.0000000 138.4137735
cm-1   5737.9     5281.1     456.8      
eV -3758.138 0.711 -3757.427 -3766.430 0.655 -3765.776 8.292 0.057 8.349 0.000 3766.430
A scaling factor of 0.9055 was used for the vibrational zero-point energy (VZPE).