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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

HSEh1PBE/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.6179930     -138.9422379     0.3242448     0.0000000 138.9422379
cm-1   5703.8     5236.2     467.6      
eV -3771.987 0.707 -3771.280 -3780.811 0.649 -3780.161 8.823 0.058 8.881 0.000 3780.811
A scaling factor of 0.9577 was used for the vibrational zero-point energy (VZPE).