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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

B3PW91/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7016097     -139.0388653     0.3372557     0.0000000 139.0388653
cm-1   5683.1     5166.0     517.1      
eV -3774.263 0.705 -3773.558 -3783.440 0.641 -3782.799 9.177 0.064 9.241 0.000 3783.440
A scaling factor of 0.9646 was used for the vibrational zero-point energy (VZPE).