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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

CISD/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 -138.5208811     -138.8444579     0.3235768     0.0000000 138.8444579
cm-1   5648.6     5179.3     469.3      
eV -3769.345 0.700 -3768.645 -3778.150 0.642 -3777.508 8.805 0.058 8.863 0.000 3778.150
A scaling factor of 0.9218 was used for the vibrational zero-point energy (VZPE).