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Calculated Ionization Energy for for Li2 (Lithium diatomic)

2009091408

B97D3/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -14.8316245     -15.0182189     0.1865944     0.0000000 15.0182189
cm-1   208.6     151.7     56.9      
eV -403.589 0.026 -403.563 -408.667 0.019 -408.648 5.077 0.007 5.085 0.000 408.667
A scaling factor of 0.9847 was used for the vibrational zero-point energy (VZPE).