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Calculated Ionization Energy for for Li2 (Lithium diatomic)

2009091408

TPSSh/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -14.8182704     -15.0085599     0.1902895     0.0000000 15.0085599
cm-1   120.3     159.1     -38.7      
eV -403.226 0.015 -403.211 -408.404 0.020 -408.384 5.178 -0.005 5.173 0.000 408.404
A scaling factor of 0.9594 was used for the vibrational zero-point energy (VZPE).