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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

CCSD(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 -138.6061276     -138.9315762     0.3254486     0.0000000 138.9315762
cm-1   5978.2     5473.3     504.9      
eV -3771.665 0.741 -3770.923 -3780.520 0.679 -3779.842 8.856 0.063 8.919 0.000 3780.520
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).