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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

BLYP/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -137.9549775     -138.2743648     0.3193873     0.0000000 138.2743648
cm-1   5685.5     5164.9     520.5      
eV -3753.946 0.705 -3753.241 -3762.637 0.640 -3761.996 8.691 0.065 8.756 0.000 3762.637
A scaling factor of 0.9945 was used for the vibrational zero-point energy (VZPE).