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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

B1B95/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7086341     -139.0264258     0.3177917     0.0000000 139.0264258
cm-1   5711.4     5254.8     456.6      
eV -3774.454 0.708 -3773.746 -3783.101 0.652 -3782.450 8.648 0.057 8.704 0.000 3783.101
A scaling factor of 0.9577 was used for the vibrational zero-point energy (VZPE).