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Calculated Ionization Energy for for Li2 (Lithium diatomic)

2009091408

wB97X-D/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -14.7238126     -14.9076232     0.1838106     0.0000000 14.9076232
cm-1   125.5     161.0     -35.5      
eV -400.655 0.016 -400.640 -405.657 0.020 -405.637 5.002 -0.004 4.997 0.000 405.657
A scaling factor of 0.9478 was used for the vibrational zero-point energy (VZPE).