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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

B1B95/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2649.2406183     -2649.6197902     0.3791719     0.0000000 2649.6197902
cm-1   443.1     351.9     91.2      
eV -72089.503 0.055 -72089.448 -72099.821 0.044 -72099.778 10.318 0.011 10.329 0.000 72099.821
A scaling factor of 0.9569 was used for the vibrational zero-point energy (VZPE).