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Calculated Ionization Energy for for Li2 (Lithium diatomic)

2009091408

wB97X-D/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -14.8274787     -15.0117507     0.1842720     0.0000000 15.0117507
cm-1   114.6     160.5     -45.8      
eV -403.476 0.014 -403.462 -408.491 0.020 -408.471 5.014 -0.006 5.009 0.000 408.491
A scaling factor of 0.9565 was used for the vibrational zero-point energy (VZPE).