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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

MP2/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.4717261     -138.7924209     0.3206948     0.0000000 138.7924209
cm-1   5785.1     5326.7     458.4      
eV -3768.007 0.717 -3767.290 -3776.734 0.660 -3776.073 8.727 0.057 8.783 0.000 3776.734
A scaling factor of 0.9479 was used for the vibrational zero-point energy (VZPE).