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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

wB97X-D/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2646.4244971     -2646.8049320     0.3804350     0.0000000 2646.8049320
cm-1   481.9     375.4     106.5      
eV -72012.873 0.060 -72012.813 -72023.225 0.047 -72023.178 10.352 0.013 10.365 0.000 72023.225
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).