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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

CISD/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.5300614     -138.8531667     0.3231053     0.0000000 138.8531667
cm-1   6132.1     5631.6     500.5      
eV -3769.595 0.760 -3768.834 -3778.387 0.698 -3777.689 8.792 0.062 8.854 0.000 3778.387
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).