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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 -138.3813656     -138.6957729     0.3144073     0.0000000 138.6957729
cm-1   5748.6     5290.2     458.4      
eV -3765.548 0.713 -3764.836 -3774.104 0.656 -3773.448 8.555 0.057 8.612 0.000 3774.104
A scaling factor of 0.9383 was used for the vibrational zero-point energy (VZPE).