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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 (Bromine monoxide anion)

2009091E

QCISD/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2644.8374359     -2645.2074783     0.3700424     0.0000000 2645.2074783
cm-1   370.8     357.7     13.1      
eV -71969.687 0.046 -71969.641 -71979.756 0.044 -71979.712 10.069 0.002 10.071 0.000 71979.756
A scaling factor of 0.9474 was used for the vibrational zero-point energy (VZPE).