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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

HF/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.1587970     -138.4694137     0.3106167     0.0000000 138.4694137
cm-1   5728.9     5254.8     474.1      
eV -3759.492 0.710 -3758.782 -3767.944 0.652 -3767.293 8.452 0.059 8.511 0.000 3767.944
A scaling factor of 0.9064 was used for the vibrational zero-point energy (VZPE).