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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

B3LYP/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -499.7529580     -500.1644783     0.4115203     -499.7501353 0.4143429
cm-1   6988.2     7979.3     -991.1      
eV -13598.970 0.866 -13598.103 -13610.168 0.989 -13609.178 11.198 -0.123 11.075 -13598.893 11.275
A scaling factor of 0.9666 was used for the vibrational zero-point energy (VZPE).