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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

TPSSh/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 -138.7544091     -139.0766049     0.3221958     0.0000000 139.0766049
cm-1   5721.9     5253.4     468.5      
eV -3775.699 0.709 -3774.990 -3784.467 0.651 -3783.816 8.767 0.058 8.825 0.000 3784.467
A scaling factor of 0.965 was used for the vibrational zero-point energy (VZPE).