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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

MP2/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.4568463     -138.7730289     0.3161826     0.0000000 138.7730289
cm-1   5772.7     5317.9     454.8      
eV -3767.602 0.716 -3766.887 -3776.206 0.659 -3775.547 8.604 0.056 8.660 0.000 3776.206
A scaling factor of 0.9502 was used for the vibrational zero-point energy (VZPE).