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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/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -499.5088065     -499.9167651     0.4079586     0.0000000 499.9167651
cm-1   6967.0     7971.4     -1004.5      
eV -13592.326 0.864 -13591.462 -13603.427 0.988 -13602.439 11.101 -0.125 10.977 0.000 13603.427
A scaling factor of 0.9577 was used for the vibrational zero-point energy (VZPE).