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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

B3LYP/cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.8072346     -139.1417207     0.3344860     0.0000000 139.1417207
cm-1   5714.5     5195.8     518.7      
eV -3777.137 0.709 -3776.428 -3786.239 0.644 -3785.595 9.102 0.064 9.166 0.000 3786.239
A scaling factor of 0.9688 was used for the vibrational zero-point energy (VZPE).