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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 LiH- (lithium hydride anion)

2009091E

HF/CEP-121G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -0.5027967     -0.7475505     0.2447538     0.0000000 0.7475505
cm-1   181.4     623.3     -441.9      
eV -13.682 0.022 -13.659 -20.342 0.077 -20.265 6.660 -0.055 6.605 0.000 20.342
A scaling factor of 0.9034 was used for the vibrational zero-point energy (VZPE).