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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

B3PW91/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -499.6843114     -500.0953866     0.4110752     0.0000000 500.0953866
cm-1   6936.7     7952.4     -1015.7      
eV -13597.102 0.860 -13596.242 -13608.288 0.986 -13607.302 11.186 -0.126 11.060 0.000 13608.288
A scaling factor of 0.9616 was used for the vibrational zero-point energy (VZPE).