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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

MP4=FULL/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -137.5527654     -137.8633760     0.3106107     0.0000000 137.8633760
cm-1   5773.3     5357.4     415.9      
eV -3743.001 0.716 -3742.285 -3751.453 0.664 -3750.789 8.452 0.052 8.504 0.000 3751.453
A scaling factor of 0.9788 was used for the vibrational zero-point energy (VZPE).