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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

QCISD/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2669.1301192     -2669.5494314     0.4193122     0.0000000 2669.5494314
cm-1   339.7     316.5     23.2      
eV -72630.724 0.042 -72630.682 -72642.134 0.039 -72642.095 11.410 0.003 11.413 0.000 72642.134
A scaling factor of 0.9414 was used for the vibrational zero-point energy (VZPE).