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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

TPSSh/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.8035745     -139.1354298     0.3318553     0.0000000 139.1354298
cm-1   5899.1     5392.6     506.5      
eV -3777.037 0.731 -3776.306 -3786.068 0.669 -3785.399 9.030 0.063 9.093 0.000 3786.068
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).