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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

CCSD(T)/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.4065839     -138.7196952     0.3131114     0.0000000 138.7196952
cm-1   5755.8     5308.5     447.2      
eV -3766.235 0.714 -3765.521 -3774.755 0.658 -3774.097 8.520 0.055 8.576 0.000 3774.755
A scaling factor of 0.9485 was used for the vibrational zero-point energy (VZPE).