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Calculated Ionization Energy for for Li2 (Lithium diatomic)

2009091408

HF/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -14.7126035     -14.8709099     0.1583065     0.0000000 14.8709099
cm-1   133.5     154.6     -21.0      
eV -400.350 0.017 -400.334 -404.658 0.019 -404.639 4.308 -0.003 4.305 0.000 404.658
A scaling factor of 0.9086 was used for the vibrational zero-point energy (VZPE).