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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

wB97X-D/aug-cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7676241     -139.0967563     0.3291322     0.0000000 139.0967563
cm-1   5944.3     5425.6     518.7      
eV -3776.059 0.737 -3775.322 -3785.015 0.673 -3784.343 8.956 0.064 9.020 0.000 3785.015
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).