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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

MP2/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.4262738     -138.7518044     0.3255307     0.0000000 138.7518044
cm-1   5760.8     5283.9     476.9      
eV -3766.770 0.714 -3766.056 -3775.629 0.655 -3774.973 8.858 0.059 8.917 0.000 3775.629
A scaling factor of 0.959 was used for the vibrational zero-point energy (VZPE).