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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

B2PLYP=FULLultrafine/6-311+G(3df,2p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7164041     -139.0454854     0.3290813     0.0000000 139.0454854
cm-1   5972.5     5451.8     520.8      
eV -3774.665 0.740 -3773.925 -3783.620 0.676 -3782.944 8.955 0.065 9.019 0.000 3783.620
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).