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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 (hypochlorous acid)

2009091E

CCSD(T)=FULL/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -534.8433569     -535.2370395     0.3936826     0.0000000 535.2370395
cm-1   2697.2     2741.9     -44.7      
eV -14553.828 0.334 -14553.493 -14564.541 0.340 -14564.201 10.713 -0.006 10.707 0.000 14564.541
A scaling factor of 0.9632 was used for the vibrational zero-point energy (VZPE).