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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

QCISD(T)=FULL/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.6069192     -138.9321306     0.3252114     0.0000000 138.9321306
cm-1   5968.0     5469.9     498.2      
eV -3771.686 0.740 -3770.946 -3780.536 0.678 -3779.857 8.849 0.062 8.911 0.000 3780.536
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).