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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

M06-2X/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2671.0673914     -2671.5013535     0.4339621     0.0000000 2671.5013535
cm-1   398.2     347.7     50.5      
eV -72683.440 0.049 -72683.391 -72695.249 0.043 -72695.206 11.809 0.006 11.815 0.000 72695.249
A scaling factor of 0.947 was used for the vibrational zero-point energy (VZPE).
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