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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

MP2=FULL/aug-cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2023.0599357     -2023.4358635     0.3759277     0.0000000 2023.4358635
cm-1   388.7     316.9     71.7      
eV -55050.260 0.048 -55050.212 -55060.490 0.039 -55060.451 10.230 0.009 10.238 0.000 55060.490
A scaling factor of 0.9564 was used for the vibrational zero-point energy (VZPE).