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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 HBr+ (hydrogen bromide cation)

2009091E

HF/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 -2572.5783099     -2572.9738050     0.3954951     0.0000000 2572.9738050
cm-1   1180.8     1275.9     -95.2      
eV -70003.416 0.146 -70003.270 -70014.178 0.158 -70014.020 10.762 -0.012 10.750 0.000 70014.178
A scaling factor of 0.9106 was used for the vibrational zero-point energy (VZPE).