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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

B3LYP/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7462607     -139.0742587     0.3279980     0.0000000 139.0742587
cm-1   5704.8     5204.8     500.0      
eV -3775.478 0.707 -3774.770 -3784.403 0.645 -3783.758 8.925 0.062 8.987 0.000 3784.403
A scaling factor of 0.97 was used for the vibrational zero-point energy (VZPE).