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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 anion)

2009091E

CCSD(T)/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2647.2495024     -2647.6173470     0.3678446     0.0000000 2647.6173470
cm-1   396.3     320.0     76.3      
eV -72035.322 0.049 -72035.273 -72045.332 0.040 -72045.292 10.010 0.009 10.019 0.000 72045.332
A scaling factor of 0.9625 was used for the vibrational zero-point energy (VZPE).