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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

MP3=FULL/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.5719472     -138.8976599     0.3257127     0.0000000 138.8976599
cm-1   5698.1     5204.3     493.7      
eV -3770.734 0.706 -3770.028 -3779.598 0.645 -3778.952 8.863 0.061 8.924 0.000 3779.598
A scaling factor of 0.9326 was used for the vibrational zero-point energy (VZPE).