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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

CCD/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.4816157     -138.8053944     0.3237788     0.0000000 138.8053944
cm-1   5774.5     5300.1     474.4      
eV -3768.276 0.716 -3767.560 -3777.087 0.657 -3776.430 8.810 0.059 8.869 0.000 3777.087
A scaling factor of 0.948 was used for the vibrational zero-point energy (VZPE).