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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

B3LYP/aug-cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.8076649     -139.1432213     0.3355564     0.0000000 139.1432213
cm-1   5714.9     5190.5     524.3      
eV -3777.149 0.709 -3776.440 -3786.280 0.644 -3785.636 9.131 0.065 9.196 0.000 3786.280
A scaling factor of 0.9689 was used for the vibrational zero-point energy (VZPE).