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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

MP2/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 -138.5443098     -138.8708789     0.3265692     0.0000000 138.8708789
cm-1   5747.6     5282.7     464.9      
eV -3769.982 0.713 -3769.270 -3778.869 0.655 -3778.214 8.886 0.058 8.944 0.000 3778.869
A scaling factor of 0.9529 was used for the vibrational zero-point energy (VZPE).