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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

PBE1PBE/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2648.5317701     -2648.9142456     0.3824755     0.0000000 2648.9142456
cm-1   444.5     351.2     93.3      
eV -72070.215 0.055 -72070.160 -72080.622 0.044 -72080.579 10.408 0.012 10.419 0.000 72080.622
A scaling factor of 0.9596 was used for the vibrational zero-point energy (VZPE).