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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

M06-2X/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7231436     -139.0514230     0.3282794     0.0000000 139.0514230
cm-1   6009.7     5494.8     514.9      
eV -3774.849 0.745 -3774.104 -3783.782 0.681 -3783.100 8.933 0.064 8.997 0.000 3783.782
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).