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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

BLYP/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7589618     -139.0829872     0.3240254     0.0000000 139.0829872
cm-1   5696.5     5187.3     509.2      
eV -3775.823 0.706 -3775.117 -3784.641 0.643 -3783.997 8.817 0.063 8.880 0.000 3784.641
A scaling factor of 0.9961 was used for the vibrational zero-point energy (VZPE).