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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

B3LYPultrafine/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 -138.7517884     -139.0753200     0.3235316     0.0000000 139.0753200
cm-1   5710.6     5239.2     471.3      
eV -3775.628 0.708 -3774.920 -3784.432 0.650 -3783.782 8.804 0.058 8.862 0.000 3784.432
A scaling factor of 0.965 was used for the vibrational zero-point energy (VZPE).