return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

CCSD=FULL/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 -138.4892200     -138.8046280     0.3154080     0.0000000 138.8046280
cm-1   5699.5     5262.9     436.6      
eV -3768.483 0.707 -3767.777 -3777.066 0.653 -3776.413 8.583 0.054 8.637 0.000 3777.066
A scaling factor of 0.9416 was used for the vibrational zero-point energy (VZPE).