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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 CH3Cl (Methyl chloride)

2009091E

HF/aug-cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -498.7807419     -499.1550797     0.3743378     0.0000000 499.1550797
cm-1   7436.4     7974.3     -538.0      
eV -13572.514 0.922 -13571.592 -13582.700 0.989 -13581.712 10.186 -0.067 10.120 0.000 13582.700
A scaling factor of 0.9085 was used for the vibrational zero-point energy (VZPE).