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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 BrO (Bromine monoxide)

2009091E

QCISD/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2647.0879730     -2647.4528208     0.3648478     0.0000000 2647.4528208
cm-1   291.6     317.2     -25.6      
eV -72030.927 0.036 -72030.891 -72040.855 0.039 -72040.816 9.928 -0.003 9.925 0.000 72040.855
A scaling factor of 0.9594 was used for the vibrational zero-point energy (VZPE).
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