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

B2PLYP=FULL/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7152536     -139.0416729     0.3264193     0.0000000 139.0416729
cm-1   5714.2     5223.9     490.3      
eV -3774.634 0.708 -3773.926 -3783.516 0.648 -3782.869 8.882 0.061 8.943 0.000 3783.516
A scaling factor of 0.9558 was used for the vibrational zero-point energy (VZPE).