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Calculated Ionization Energy for for Li2 (Lithium diatomic)

2009091408

BLYP/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -14.8030781     -14.9925697     0.1894916     0.0000000 14.9925697
cm-1   118.1     165.0     -46.9      
eV -402.812 0.015 -402.798 -407.969 0.020 -407.948 5.156 -0.006 5.151 0.000 407.969
A scaling factor of 0.9919 was used for the vibrational zero-point energy (VZPE).