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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 (Bromine diatomic)

2009091E

QCISD/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5139.6515504     -5140.0368482     0.3852978     0.0000000 5140.0368482
cm-1   175.6     153.2     22.3      
eV -139857.031 0.022 -139857.009 -139867.516 0.019 -139867.497 10.484 0.003 10.487 0.000 139867.516
A scaling factor of 0.9454 was used for the vibrational zero-point energy (VZPE).