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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 -138.6806165     -139.0026685     0.3220520     0.0000000 139.0026685
cm-1   5761.3     5294.1     467.2      
eV -3773.691 0.714 -3772.977 -3782.455 0.656 -3781.799 8.763 0.058 8.821 0.000 3782.455
A scaling factor of 0.947 was used for the vibrational zero-point energy (VZPE).