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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

B3LYPultrafine/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7390159     -139.0642653     0.3252494     0.0000000 139.0642653
cm-1   5722.8     5238.6     484.2      
eV -3775.281 0.710 -3774.571 -3784.131 0.650 -3783.482 8.850 0.060 8.911 0.000 3784.131
A scaling factor of 0.958 was used for the vibrational zero-point energy (VZPE).