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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

CCSD(T)/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.4818302     -138.7989022     0.3170721     0.0000000 138.7989022
cm-1   5767.2     5298.8     468.4      
eV -3768.282 0.715 -3767.567 -3776.910 0.657 -3776.253 8.628 0.058 8.686 0.000 3776.910
A scaling factor of 0.9647 was used for the vibrational zero-point energy (VZPE).