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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

M06-2X/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.6866288     -139.0181419     0.3315131     0.0000000 139.0181419
cm-1   5739.0     5261.4     477.7      
eV -3773.855 0.712 -3773.144 -3782.876 0.652 -3782.224 9.021 0.059 9.080 0.000 3782.876
A scaling factor of 0.9522 was used for the vibrational zero-point energy (VZPE).