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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

B2PLYP/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2670.4903030     -2670.9149303     0.4246272     0.0000000 2670.9149303
cm-1   378.9     324.4     54.4      
eV -72667.737 0.047 -72667.690 -72679.291 0.040 -72679.251 11.555 0.007 11.561 0.000 72679.291
A scaling factor of 0.9492 was used for the vibrational zero-point energy (VZPE).