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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

CID/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.2255895     -138.5569251     0.3313356     0.0000000 138.5569251
cm-1   5591.7     5142.6     449.1      
eV -3761.310 0.693 -3760.616 -3770.326 0.638 -3769.688 9.016 0.056 9.072 0.000 3770.326
A scaling factor of 0.9352 was used for the vibrational zero-point energy (VZPE).