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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 BrO (Bromine monoxide)

2009091E

BLYP/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2646.2886700     -2646.6647680     0.3760980     0.0000000 2646.6647680
cm-1   358.6     305.3     53.3      
eV -72009.177 0.044 -72009.132 -72019.411 0.038 -72019.373 10.234 0.007 10.241 0.000 72019.411
A scaling factor of 0.9924 was used for the vibrational zero-point energy (VZPE).