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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

B3LYP/6-311+G(3df,2p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7925571     -139.1279727     0.3354156     0.0000000 139.1279727
cm-1   5704.1     5182.9     521.2      
eV -3776.738 0.707 -3776.030 -3785.865 0.643 -3785.222 9.127 0.065 9.192 0.000 3785.865
A scaling factor of 0.967 was used for the vibrational zero-point energy (VZPE).