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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

B97D3/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2637.6343501     -2637.9926270     0.3582769     0.0000000 2637.9926270
cm-1   417.3     350.3     67.0      
eV -71773.681 0.052 -71773.629 -71783.430 0.043 -71783.387 9.749 0.008 9.758 0.000 71783.430
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).