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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

BLYP/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 -138.7286453     -139.0432974     0.3146521     0.0000000 139.0432974
cm-1   5709.7     5238.3     471.4      
eV -3774.998 0.708 -3774.291 -3783.561 0.649 -3782.911 8.562 0.058 8.621 0.000 3783.561
A scaling factor of 0.9945 was used for the vibrational zero-point energy (VZPE).