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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

CID/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -531.5889607     -531.9777363     0.3887756     0.0000000 531.9777363
cm-1   530.7     426.7     104.0      
eV -14465.271 0.066 -14465.205 -14475.850 0.053 -14475.797 10.579 0.013 10.592 0.000 14475.850
A scaling factor of 0.9305 was used for the vibrational zero-point energy (VZPE).