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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

wB97X-D/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 -534.9267800     -535.3252192     0.3984391     0.0000000 535.3252192
cm-1   542.8     429.7     113.1      
eV -14556.098 0.067 -14556.031 -14566.940 0.053 -14566.887 10.842 0.014 10.856 0.000 14566.940
A scaling factor of 0.9566 was used for the vibrational zero-point energy (VZPE).