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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 HBr (hydrogen bromide)

2009091E

B3PW91/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2562.1926370     -2562.6179317     0.4252947     0.0000000 2562.6179317
cm-1   1160.7     1263.9     -103.2      
eV -69720.807 0.144 -69720.663 -69732.380 0.157 -69732.224 11.573 -0.013 11.560 0.000 69732.380
A scaling factor of 0.9594 was used for the vibrational zero-point energy (VZPE).