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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(T)/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2669.1355179     -2669.5554700     0.4199521     0.0000000 2669.5554700
cm-1   350.7     313.8     37.0      
eV -72630.871 0.043 -72630.828 -72642.299 0.039 -72642.260 11.427 0.005 11.432 0.000 72642.299
A scaling factor of 0.9593 was used for the vibrational zero-point energy (VZPE).