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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 ClO (Monochlorine monoxide)

2009091E

TPSSh/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -534.9754743     -535.3698969     0.3944227     0.0000000 535.3698969
cm-1   522.0     412.4     109.5      
eV -14557.423 0.065 -14557.358 -14568.156 0.051 -14568.105 10.733 0.014 10.746 0.000 14568.156
A scaling factor of 0.9683 was used for the vibrational zero-point energy (VZPE).