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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

MP2=FULL/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.4718513     -138.7845265     0.3126752     0.0000000 138.7845265
cm-1   5722.1     5309.1     413.0      
eV -3768.011 0.709 -3767.301 -3776.519 0.658 -3775.861 8.508 0.051 8.560 0.000 3776.519
A scaling factor of 0.9399 was used for the vibrational zero-point energy (VZPE).