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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

BLYP/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7237470     -139.0539370     0.3301900     0.0000000 139.0539370
cm-1   5703.3     5206.2     497.1      
eV -3774.865 0.707 -3774.158 -3783.850 0.645 -3783.205 8.985 0.062 9.047 0.000 3783.850
A scaling factor of 0.9947 was used for the vibrational zero-point energy (VZPE).