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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 LiS (Butane)

2009091E

HF/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -404.7749531     -405.0168015     0.2418484     0.0000000 405.0168015
cm-1   155.2     266.0     -110.8      
eV -11014.487 0.019 -11014.467 -11021.068 0.033 -11021.035 6.581 -0.014 6.567 0.000 11021.068
A scaling factor of 0.9101 was used for the vibrational zero-point energy (VZPE).