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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 anion)

2009091E

PBEPBEultrafine/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2648.4641403     -2648.8385635     0.3744232     0.0000000 2648.8385635
cm-1   423.3     349.9     73.4      
eV -72068.374 0.052 -72068.322 -72078.563 0.043 -72078.520 10.189 0.009 10.198 0.000 72078.563
A scaling factor of 0.9886 was used for the vibrational zero-point energy (VZPE).