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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

B3LYP/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -137.9766429     -138.3085336     0.3318908     0.0000000 138.3085336
cm-1   5670.8     5153.8     516.9      
eV -3754.535 0.703 -3753.832 -3763.567 0.639 -3762.928 9.031 0.064 9.095 0.000 3763.567
A scaling factor of 0.962 was used for the vibrational zero-point energy (VZPE).