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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 monoxide)

2009091E

CCSD(T)=FULL/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2647.3997417     -2647.7719457     0.3722040     0.0000000 2647.7719457
cm-1   427.0     346.1     80.9      
eV -72039.411 0.053 -72039.358 -72049.539 0.043 -72049.496 10.128 0.010 10.138 0.000 72049.539
A scaling factor of 0.958 was used for the vibrational zero-point energy (VZPE).