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Calculated Ionization Energy for for Li2 (Lithium diatomic)

2009091408

wB97X-D/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -14.8292166     -15.0133782     0.1841616     0.0000000 15.0133782
cm-1   114.6     160.1     -45.5      
eV -403.524 0.014 -403.509 -408.535 0.020 -408.515 5.011 -0.006 5.006 0.000 408.535
A scaling factor of 0.956 was used for the vibrational zero-point energy (VZPE).