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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 cation)

2009091E

mPW1PW91/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2649.0276367     -2649.4107311     0.3830944     0.0000000 2649.4107311
cm-1   433.3     337.1     96.3      
eV -72083.708 0.054 -72083.654 -72094.132 0.042 -72094.091 10.425 0.012 10.436 0.000 72094.132
A scaling factor of 0.9567 was used for the vibrational zero-point energy (VZPE).