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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

CCSD/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.4780542     -138.7936237     0.3155694     0.0000000 138.7936237
cm-1   5710.7     5265.4     445.3      
eV -3768.179 0.708 -3767.471 -3776.767 0.653 -3776.114 8.587 0.055 8.642 0.000 3776.767
A scaling factor of 0.9455 was used for the vibrational zero-point energy (VZPE).