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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

G4

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.6848620     -139.0177680     0.3329060     0.0000000 139.0177680
cm-1   5917.4     5430.3     487.1      
eV -3773.807 0.734 -3773.073 -3782.866 0.673 -3782.193 9.059 0.060 9.119 0.000 3782.866
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).