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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 LiO (lithium oxide)

2009091E

HSEh1PBE/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -82.3063204     -82.6189395     0.3126191     0.0000000 82.6189395
cm-1   170.9     397.0     -226.1      
eV -2239.669 0.021 -2239.648 -2248.176 0.049 -2248.126 8.507 -0.028 8.479 0.000 2248.176
A scaling factor of 0.9611 was used for the vibrational zero-point energy (VZPE).