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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

B3PW91/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7421951     -139.0780933     0.3358982     0.0000000 139.0780933
cm-1   5695.1     5187.5     507.6      
eV -3775.367 0.706 -3774.661 -3784.507 0.643 -3783.864 9.140 0.063 9.203 0.000 3784.507
A scaling factor of 0.9651 was used for the vibrational zero-point energy (VZPE).