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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

HF/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.1533414     -138.4645178     0.3111765     -138.1243277 0.3401901
cm-1   5746.8     5269.7     477.1      
eV -3759.344 0.713 -3758.631 -3767.811 0.653 -3767.158 8.468 0.059 8.527 -3758.554 9.257
A scaling factor of 0.9104 was used for the vibrational zero-point energy (VZPE).