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Calculated Ionization Energy for for Li2 (Lithium diatomic)

2009091408

B97D3/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -14.8293974     -15.0166236     0.1872262     0.0000000 15.0166236
cm-1   205.7     150.9     54.8      
eV -403.528 0.025 -403.503 -408.623 0.019 -408.604 5.095 0.007 5.101 0.000 408.623
A scaling factor of 0.9857 was used for the vibrational zero-point energy (VZPE).