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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

HF/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2671.4036711     -2671.8135401     0.4098689     0.0000000 2671.8135401
cm-1   375.6     338.0     37.6      
eV -72692.591 0.047 -72692.544 -72703.744 0.042 -72703.702 11.153 0.005 11.158 0.000 72703.744
A scaling factor of 0.9086 was used for the vibrational zero-point energy (VZPE).