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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

B3LYPultrafine/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     -139.0831755     0.3372686     0.0000000 139.0831755
cm-1   5698.4     5203.7     494.7      
eV -3775.468 0.707 -3774.762 -3784.646 0.645 -3784.001 9.178 0.061 9.239 0.000 3784.646
A scaling factor of 0.9627 was used for the vibrational zero-point energy (VZPE).