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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

M06-2X/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 -138.6934651     -139.0133382     0.3198731     0.0000000 139.0133382
cm-1   5729.1     5278.8     450.3      
eV -3774.041 0.710 -3773.331 -3782.745 0.654 -3782.091 8.704 0.056 8.760 0.000 3782.745
A scaling factor of 0.9524 was used for the vibrational zero-point energy (VZPE).