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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

HSEh1PBE/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -497.0737838     -497.4920821     0.4182983     0.0000000 497.4920821
cm-1   7177.3     8097.7     -920.5      
eV -13526.066 0.890 -13525.176 -13537.448 1.004 -13536.444 11.382 -0.114 11.268 0.000 13537.448
A scaling factor of 0.9633 was used for the vibrational zero-point energy (VZPE).