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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 (Monochlorine monoxide)

2009091E

M06-2X/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 -534.9048846     -535.3073168     0.4024323     0.0000000 535.3073168
cm-1   553.8     431.5     122.3      
eV -14555.502 0.069 -14555.433 -14566.453 0.054 -14566.399 10.951 0.015 10.966 0.000 14566.453
A scaling factor of 0.9557 was used for the vibrational zero-point energy (VZPE).