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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

B3LYP/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 -138.7459069     -139.0831768     0.3372699     0.0000000 139.0831768
cm-1   5707.3     5212.7     494.6      
eV -3775.468 0.708 -3774.761 -3784.646 0.646 -3783.999 9.178 0.061 9.239 0.000 3784.646
A scaling factor of 0.9642 was used for the vibrational zero-point energy (VZPE).