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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

MP4/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.4982715     -138.8179287     0.3196572     0.0000000 138.8179287
cm-1   5782.5     5338.2     444.3      
eV -3768.730 0.717 -3768.013 -3777.428 0.662 -3776.766 8.698 0.055 8.753 0.000 3777.428
A scaling factor of 0.9629 was used for the vibrational zero-point energy (VZPE).