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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 (Gallium monofluoride)

2009091E

CCD/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2022.7838182     -2023.1602160     0.3763978     0.0000000 2023.1602160
cm-1   355.9     297.3     58.6      
eV -55042.747 0.044 -55042.703 -55052.989 0.037 -55052.952 10.242 0.007 10.250 0.000 55052.989
A scaling factor of 0.948 was used for the vibrational zero-point energy (VZPE).