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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

M06-2X/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.6834425     -139.0054746     0.3220322     0.0000000 139.0054746
cm-1   5743.6     5278.3     465.3      
eV -3773.768 0.712 -3773.056 -3782.531 0.654 -3781.877 8.763 0.058 8.821 0.000 3782.531
A scaling factor of 0.9504 was used for the vibrational zero-point energy (VZPE).