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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/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -499.5255102     -499.9364601     0.4109499     0.0000000 499.9364601
cm-1   6933.6     7936.4     -1002.8      
eV -13592.780 0.860 -13591.921 -13603.963 0.984 -13602.979 11.183 -0.124 11.058 0.000 13603.963
A scaling factor of 0.9622 was used for the vibrational zero-point energy (VZPE).