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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

CCSD=FULL/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.4260854     -138.7414891     0.3154036     0.0000000 138.7414891
cm-1   6034.4     5515.1     519.3      
eV -3766.765 0.748 -3766.017 -3775.348 0.684 -3774.664 8.583 0.064 8.647 0.000 3775.348
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).