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Calculated Ionization Energy for for Li2 (Lithium diatomic)

2009091408

HF/daug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -14.7160926     -14.8717578     0.1556652     0.0000000 14.8717578
cm-1   117.0     152.6     -35.6      
eV -400.445 0.015 -400.431 -404.681 0.019 -404.662 4.236 -0.004 4.231 0.000 404.681
A scaling factor of 0.9046 was used for the vibrational zero-point energy (VZPE).