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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 BrF (Bromine monofluoride)

2009091E

PBEPBE/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2673.0181140     -2673.4446071     0.4264932     0.0000000 2673.4446071
cm-1   353.0     310.6     42.4      
eV -72736.522 0.044 -72736.478 -72748.127 0.039 -72748.089 11.605 0.005 11.611 0.000 72748.127
A scaling factor of 0.9896 was used for the vibrational zero-point energy (VZPE).