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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

CCD/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.5507712     -138.8774661     0.3266950     0.0000000 138.8774661
cm-1   6049.1     5541.6     507.6      
eV -3770.158 0.750 -3769.408 -3779.048 0.687 -3778.361 8.890 0.063 8.953 0.000 3779.048
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).