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Calculated Ionization Energy for for Li2 (Lithium diatomic)

2009091408

B97D3/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -14.8312234     -15.0180605     0.1868371     0.0000000 15.0180605
cm-1   207.0     151.6     55.4      
eV -403.578 0.026 -403.552 -408.662 0.019 -408.643 5.084 0.007 5.091 0.000 408.662
A scaling factor of 0.986 was used for the vibrational zero-point energy (VZPE).