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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

TPSSh/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2648.7812056     -2649.1604306     0.3792250     0.0000000 2649.1604306
cm-1   434.4     344.4     90.0      
eV -72077.002 0.054 -72076.948 -72087.321 0.043 -72087.279 10.319 0.011 10.330 0.000 72087.321
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).