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Calculated Ionization Energy for for Li2 (Lithium diatomic)

2009091408

HF/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -14.7127416     -14.8669250     0.1541834     -14.7101293 0.1567958
cm-1   116.8     152.8     -35.9      
eV -400.354 0.014 -400.340 -404.550 0.019 -404.531 4.196 -0.004 4.191 -400.283 4.267
A scaling factor of 0.8985 was used for the vibrational zero-point energy (VZPE).