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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

BLYP/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7226340     -139.0418488     0.3192148     0.0000000 139.0418488
cm-1   5700.5     5203.1     497.4      
eV -3774.835 0.707 -3774.128 -3783.521 0.645 -3782.876 8.686 0.062 8.748 0.000 3783.521
A scaling factor of 1.0016 was used for the vibrational zero-point energy (VZPE).