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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

B3LYP/LANL2DZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7235554     -139.0745548     0.3509993     0.0000000 139.0745548
cm-1   5597.5     5007.7     589.8      
eV -3774.860 0.694 -3774.166 -3784.411 0.621 -3783.790 9.551 0.073 9.624 0.000 3784.411
A scaling factor of 0.9612 was used for the vibrational zero-point energy (VZPE).