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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/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2670.5576685     -2670.9758279     0.4181594     0.0000000 2670.9758279
cm-1   375.3     329.4     45.9      
eV -72669.570 0.047 -72669.523 -72680.949 0.041 -72680.908 11.379 0.006 11.384 0.000 72680.949
A scaling factor of 0.9857 was used for the vibrational zero-point energy (VZPE).