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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

B3LYP/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7969806     -139.1327546     0.3357741     -138.7786433 0.3541114
cm-1   5700.5     5186.5     514.1      
eV -3776.858 0.707 -3776.151 -3785.995 0.643 -3785.352 9.137 0.064 9.201 -3776.359 9.636
A scaling factor of 0.9675 was used for the vibrational zero-point energy (VZPE).