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Calculated Ionization Energy for for Li2 (Lithium diatomic)

2009091408

B97D3/6-311+G(3df,2p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -14.8298518     -15.0168538     0.1870020     0.0000000 15.0168538
cm-1   205.0     150.6     54.4      
eV -403.541 0.025 -403.515 -408.629 0.019 -408.611 5.089 0.007 5.095 0.000 408.629
A scaling factor of 0.987 was used for the vibrational zero-point energy (VZPE).