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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

MP2=FULL/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.3757302     -138.6859542     0.3102239     0.0000000 138.6859542
cm-1   5778.2     5337.7     440.5      
eV -3765.395 0.716 -3764.679 -3773.837 0.662 -3773.175 8.442 0.055 8.496 0.000 3773.837
A scaling factor of 0.9422 was used for the vibrational zero-point energy (VZPE).