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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

mPW1PW91/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2649.0355645     -2649.4218264     0.3862619     0.0000000 2649.4218264
cm-1   445.1     358.7     86.4      
eV -72083.924 0.055 -72083.868 -72094.434 0.044 -72094.390 10.511 0.011 10.521 0.000 72094.434
A scaling factor of 0.9583 was used for the vibrational zero-point energy (VZPE).