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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

MP4=FULL/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2648.0786875     -2648.4668356     0.3881481     0.0000000 2648.4668356
cm-1   2725.2     2712.2     13.0      
eV -72057.886 0.338 -72057.548 -72068.448 0.336 -72068.111 10.562 0.002 10.564 0.000 72068.448
A scaling factor of 0.9693 was used for the vibrational zero-point energy (VZPE).