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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/CEP-121G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -21.5098234     -21.8861553     0.3763318     0.0000000 21.8861553
cm-1   7244.3     8030.5     -786.2      
eV -585.312 0.898 -584.414 -595.553 0.996 -594.557 10.241 -0.097 10.143 0.000 595.553
A scaling factor of 0.9125 was used for the vibrational zero-point energy (VZPE).