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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

MP3=FULL/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.2321362     -138.5637336     0.3315974     0.0000000 138.5637336
cm-1   5952.8     5491.2     461.6      
eV -3761.488 0.738 -3760.750 -3770.511 0.681 -3769.830 9.023 0.057 9.080 0.000 3770.511
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).