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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

B3LYP/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -534.9703231     -535.3718406     0.4015176     -534.9064532 0.4653874
cm-1   521.6     413.2     108.4      
eV -14557.283 0.065 -14557.218 -14568.209 0.051 -14568.157 10.926 0.013 10.939 -14555.545 12.664
A scaling factor of 0.9675 was used for the vibrational zero-point energy (VZPE).