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Calculated Ionization Energy for for Li2 (Lithium diatomic)

2009091408

HF/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -14.7136522     -14.8713161     0.1576638     0.0000000 14.8713161
cm-1   112.5     152.1     -39.7      
eV -400.379 0.014 -400.365 -404.669 0.019 -404.650 4.290 -0.005 4.285 0.000 404.669
A scaling factor of 0.9064 was used for the vibrational zero-point energy (VZPE).