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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

CCD/6-311+G(3df,2p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.5416088     -138.8688751     0.3272663     0.0000000 138.8688751
cm-1   5700.5     5212.8     487.7      
eV -3769.909 0.707 -3769.202 -3778.814 0.646 -3778.168 8.905 0.060 8.966 0.000 3778.814
A scaling factor of 0.9431 was used for the vibrational zero-point energy (VZPE).