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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

mPW1PW91/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7152942     -139.0409733     0.3256790     0.0000000 139.0409733
cm-1   5701.6     5231.5     470.1      
eV -3774.635 0.707 -3773.928 -3783.497 0.649 -3782.849 8.862 0.058 8.920 0.000 3783.497
A scaling factor of 0.9547 was used for the vibrational zero-point energy (VZPE).