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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

QCISD(T)=FULL/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.3987256     -138.7095045     0.3107789     0.0000000 138.7095045
cm-1   6012.2     5530.2     482.0      
eV -3766.021 0.745 -3765.275 -3774.478 0.686 -3773.792 8.457 0.060 8.516 0.000 3774.478
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).