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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 HNS (hydrogen bromide)

2009091E

CID/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2560.2723125     -2560.6718358     0.3995233     0.0000000 2560.6718358
cm-1   963.7     1049.9     -86.2      
eV -69668.553 0.119 -69668.433 -69679.424 0.130 -69679.294 10.872 -0.011 10.861 0.000 69679.424
A scaling factor of 0.9316 was used for the vibrational zero-point energy (VZPE).