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Calculated Ionization Energy for for Li2 (Lithium diatomic)

2009091408

PBEPBE/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -14.7636996     -14.9553614     0.1916618     0.0000000 14.9553614
cm-1   115.1     162.6     -47.5      
eV -401.741 0.014 -401.726 -406.956 0.020 -406.936 5.215 -0.006 5.209 0.000 406.956
A scaling factor of 0.9879 was used for the vibrational zero-point energy (VZPE).