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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

MP2/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.5369515     -138.8590521     0.3221005     -138.5142354 0.3448166
cm-1   5754.0     5286.4     467.6      
eV -3769.782 0.713 -3769.069 -3778.547 0.655 -3777.892 8.765 0.058 8.823 -3769.164 9.383
A scaling factor of 0.9495 was used for the vibrational zero-point energy (VZPE).