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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

mPW1PW91/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7112437     -139.0409720     0.3297283     0.0000000 139.0409720
cm-1   5705.7     5209.5     496.2      
eV -3774.525 0.707 -3773.817 -3783.497 0.646 -3782.851 8.972 0.062 9.034 0.000 3783.497
A scaling factor of 0.9583 was used for the vibrational zero-point energy (VZPE).