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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

BLYP/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7191313     -139.0353531     0.3162218     0.0000000 139.0353531
cm-1   5714.8     5240.2     474.7      
eV -3774.740 0.709 -3774.031 -3783.344 0.650 -3782.695 8.605 0.059 8.664 0.000 3783.344
A scaling factor of 0.9923 was used for the vibrational zero-point energy (VZPE).