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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 HOBr+ (Hypobromous acid cation)

2009091E

PBEPBEultrafine/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 -2649.0744234     -2649.4554447     0.3810213     0.0000000 2649.4554447
cm-1   2629.2     2685.4     -56.2      
eV -72084.981 0.326 -72084.655 -72095.349 0.333 -72095.016 10.368 -0.007 10.361 0.000 72095.349
A scaling factor of 0.9939 was used for the vibrational zero-point energy (VZPE).