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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

CCD/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.3941027     -138.7103080     0.3162053     0.0000000 138.7103080
cm-1   5757.5     5302.8     454.7      
eV -3765.895 0.714 -3765.181 -3774.499 0.657 -3773.842 8.604 0.056 8.661 0.000 3774.499
A scaling factor of 0.9376 was used for the vibrational zero-point energy (VZPE).