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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

BLYP/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 -138.7752220     -139.1045865     0.3293645     0.0000000 139.1045865
cm-1   5694.3     5181.4     512.9      
eV -3776.266 0.706 -3775.560 -3785.228 0.642 -3784.586 8.962 0.064 9.026 0.000 3785.228
A scaling factor of 0.9966 was used for the vibrational zero-point energy (VZPE).